XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:04 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -400.834 COOR>REMARK E-NOE_restraints: 61.0273 COOR>REMARK E-CDIH_restraints: 3.38699 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.883462E-02 COOR>REMARK RMS-CDIH_restraints: 0.548187 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 4 33 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 16:22:47 created by user: COOR>ATOM 1 HA MET 1 2.370 -1.014 -1.468 1.00 0.00 COOR>ATOM 2 CB MET 1 1.184 0.524 -2.375 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: waterrefine7.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.350000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.696000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.250000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.061000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.908000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.287000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2023(MAXA= 36000) NBOND= 2027(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2671(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2146(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 2121(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 2121(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2323(MAXA= 36000) NBOND= 2227(MAXB= 36000) NTHETA= 3729(MAXT= 36000) NGRP= 249(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2971(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2533(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2551(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2719(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 381(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3367(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3547(MAXA= 36000) NBOND= 3043(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2923(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3022(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4425(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 4427(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 4383(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 4599(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4477(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4447(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4771(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4545(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4761(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5008(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4624(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5656(MAXA= 36000) NBOND= 4449(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5746(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 4870(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 5212(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4692(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6028(MAXA= 36000) NBOND= 4697(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5485(MAXA= 36000) NBOND= 4335(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6133(MAXA= 36000) NBOND= 4767(MAXB= 36000) NTHETA= 4999(MAXT= 36000) NGRP= 1519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5485(MAXA= 36000) NBOND= 4335(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6133(MAXA= 36000) NBOND= 4767(MAXB= 36000) NTHETA= 4999(MAXT= 36000) NGRP= 1519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 4820(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 5036(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 4852(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6340(MAXA= 36000) NBOND= 4905(MAXB= 36000) NTHETA= 5068(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6361(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 5075(MAXT= 36000) NGRP= 1595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(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= 5713(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1379(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 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 3 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 6 atoms have been selected out of 5713 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 5713 SELRPN: 2 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 5713 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5713 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5713 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5713 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 SELRPN: 3753 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5713 SELRPN: 1960 atoms have been selected out of 5713 SELRPN: 1960 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11259 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14801 exclusions, 5050 interactions(1-4) and 9751 GB exclusions NBONDS: found 547987 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10981.687 grad(E)=16.371 E(BOND)=295.084 E(ANGL)=92.675 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1033.301 E(ELEC)=-13382.442 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11071.180 grad(E)=15.413 E(BOND)=299.367 E(ANGL)=98.853 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1025.278 E(ELEC)=-13474.374 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11220.677 grad(E)=14.945 E(BOND)=394.032 E(ANGL)=232.528 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=996.293 E(ELEC)=-13823.225 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11398.136 grad(E)=14.128 E(BOND)=527.731 E(ANGL)=150.829 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=974.076 E(ELEC)=-14030.467 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11473.343 grad(E)=14.372 E(BOND)=772.868 E(ANGL)=101.921 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=950.129 E(ELEC)=-14277.958 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11720.514 grad(E)=14.091 E(BOND)=815.907 E(ANGL)=105.113 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=954.628 E(ELEC)=-14575.857 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11882.360 grad(E)=15.387 E(BOND)=1142.471 E(ANGL)=129.286 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=977.952 E(ELEC)=-15111.765 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12271.368 grad(E)=17.493 E(BOND)=995.568 E(ANGL)=196.281 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1036.371 E(ELEC)=-15479.284 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12272.674 grad(E)=17.117 E(BOND)=995.604 E(ANGL)=180.476 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1031.390 E(ELEC)=-15459.840 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12703.689 grad(E)=15.543 E(BOND)=943.979 E(ANGL)=166.837 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1079.432 E(ELEC)=-15873.633 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12703.697 grad(E)=15.526 E(BOND)=943.583 E(ANGL)=165.816 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1079.083 E(ELEC)=-15871.874 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12859.933 grad(E)=14.755 E(BOND)=675.903 E(ANGL)=146.660 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1065.418 E(ELEC)=-15727.611 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12870.846 grad(E)=14.138 E(BOND)=715.214 E(ANGL)=123.778 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1067.734 E(ELEC)=-15757.268 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12945.752 grad(E)=13.787 E(BOND)=624.733 E(ANGL)=105.842 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1064.554 E(ELEC)=-15720.577 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12966.128 grad(E)=14.063 E(BOND)=569.148 E(ANGL)=111.651 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1062.377 E(ELEC)=-15688.999 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13030.367 grad(E)=14.375 E(BOND)=498.569 E(ANGL)=203.958 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1044.183 E(ELEC)=-15756.772 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13034.249 grad(E)=14.052 E(BOND)=509.163 E(ANGL)=173.295 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1047.315 E(ELEC)=-15743.718 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13140.368 grad(E)=13.935 E(BOND)=463.621 E(ANGL)=168.136 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1040.299 E(ELEC)=-15792.119 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13237.975 grad(E)=14.700 E(BOND)=473.160 E(ANGL)=170.460 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1037.811 E(ELEC)=-15899.101 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548150 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13432.776 grad(E)=15.198 E(BOND)=662.849 E(ANGL)=149.312 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1013.494 E(ELEC)=-16238.127 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13433.194 grad(E)=15.096 E(BOND)=650.192 E(ANGL)=146.220 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1013.833 E(ELEC)=-16223.134 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13538.980 grad(E)=14.566 E(BOND)=902.126 E(ANGL)=138.219 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=977.661 E(ELEC)=-16536.681 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13567.081 grad(E)=13.842 E(BOND)=795.286 E(ANGL)=108.940 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=987.164 E(ELEC)=-16438.167 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13611.254 grad(E)=13.675 E(BOND)=746.887 E(ANGL)=110.251 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=983.023 E(ELEC)=-16431.110 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13634.447 grad(E)=13.855 E(BOND)=708.948 E(ANGL)=120.571 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=977.562 E(ELEC)=-16421.224 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-13698.125 grad(E)=14.304 E(BOND)=602.999 E(ANGL)=139.105 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=985.524 E(ELEC)=-16405.448 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13698.478 grad(E)=14.196 E(BOND)=608.859 E(ANGL)=134.672 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=984.818 E(ELEC)=-16406.524 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13791.291 grad(E)=13.933 E(BOND)=569.168 E(ANGL)=136.723 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1008.219 E(ELEC)=-16485.098 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13814.038 grad(E)=14.206 E(BOND)=569.319 E(ANGL)=155.529 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1034.566 E(ELEC)=-16553.147 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-13827.071 grad(E)=15.714 E(BOND)=566.496 E(ANGL)=187.264 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1053.060 E(ELEC)=-16613.587 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-13874.343 grad(E)=13.916 E(BOND)=559.565 E(ANGL)=127.299 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1043.296 E(ELEC)=-16584.199 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13941.059 grad(E)=13.672 E(BOND)=589.752 E(ANGL)=118.172 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1053.318 E(ELEC)=-16681.997 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-13989.095 grad(E)=14.179 E(BOND)=715.690 E(ANGL)=134.859 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1081.722 E(ELEC)=-16901.063 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-13992.696 grad(E)=13.916 E(BOND)=683.146 E(ANGL)=125.468 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1075.231 E(ELEC)=-16856.236 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548663 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14078.062 grad(E)=14.169 E(BOND)=824.058 E(ANGL)=133.903 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1125.966 E(ELEC)=-17141.685 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-14078.705 grad(E)=14.077 E(BOND)=807.958 E(ANGL)=130.345 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1120.857 E(ELEC)=-17117.561 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-14179.148 grad(E)=14.120 E(BOND)=735.706 E(ANGL)=120.271 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1172.452 E(ELEC)=-17187.273 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14179.219 grad(E)=14.158 E(BOND)=734.788 E(ANGL)=121.439 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1174.071 E(ELEC)=-17189.213 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-14270.402 grad(E)=13.880 E(BOND)=668.094 E(ANGL)=134.461 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1232.707 E(ELEC)=-17285.359 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14270.676 grad(E)=13.843 E(BOND)=668.987 E(ANGL)=131.755 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1229.199 E(ELEC)=-17280.312 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | 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 | ------------------------------------------------------------------------------- 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 5713 X-PLOR> vector do (refx=x) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14801 exclusions, 5050 interactions(1-4) and 9751 GB exclusions NBONDS: found 548847 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 =-14270.676 grad(E)=13.843 E(BOND)=668.987 E(ANGL)=131.755 | | E(DIHE)=915.002 E(IMPR)=0.280 E(VDW )=1229.199 E(ELEC)=-17280.312 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14270.663 grad(E)=13.534 E(BOND)=657.783 E(ANGL)=130.864 | | E(DIHE)=914.945 E(IMPR)=13.997 E(VDW )=1227.632 E(ELEC)=-17280.123 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=60.899 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14274.146 grad(E)=13.774 E(BOND)=666.148 E(ANGL)=131.529 | | E(DIHE)=914.988 E(IMPR)=0.279 E(VDW )=1228.804 E(ELEC)=-17280.264 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=60.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14279.283 grad(E)=13.672 E(BOND)=661.948 E(ANGL)=131.195 | | E(DIHE)=914.966 E(IMPR)=0.278 E(VDW )=1228.218 E(ELEC)=-17280.194 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=60.947 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14268.130 grad(E)=13.585 E(BOND)=659.861 E(ANGL)=131.029 | | E(DIHE)=914.956 E(IMPR)=13.985 E(VDW )=1227.925 E(ELEC)=-17280.159 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=60.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14279.402 grad(E)=13.669 E(BOND)=661.850 E(ANGL)=131.187 | | E(DIHE)=914.966 E(IMPR)=0.278 E(VDW )=1228.204 E(ELEC)=-17280.192 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=60.946 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.919 grad(E)=13.609 E(BOND)=660.855 E(ANGL)=131.108 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.065 E(ELEC)=-17280.175 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14279.429 grad(E)=13.669 E(BOND)=661.828 E(ANGL)=131.185 | | E(DIHE)=914.966 E(IMPR)=0.278 E(VDW )=1228.201 E(ELEC)=-17280.192 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=60.946 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.025 grad(E)=13.657 E(BOND)=661.341 E(ANGL)=131.147 | | E(DIHE)=914.963 E(IMPR)=0.278 E(VDW )=1228.133 E(ELEC)=-17280.184 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=60.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.323 grad(E)=13.651 E(BOND)=661.098 E(ANGL)=131.127 | | E(DIHE)=914.962 E(IMPR)=0.278 E(VDW )=1228.099 E(ELEC)=-17280.180 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.472 grad(E)=13.648 E(BOND)=660.976 E(ANGL)=131.118 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.082 E(ELEC)=-17280.177 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.546 grad(E)=13.646 E(BOND)=660.915 E(ANGL)=131.113 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.073 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.610 E(BOND)=660.885 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.546 grad(E)=13.646 E(BOND)=660.915 E(ANGL)=131.113 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.073 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.565 grad(E)=13.646 E(BOND)=660.900 E(ANGL)=131.112 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.071 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.574 grad(E)=13.646 E(BOND)=660.893 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.070 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.579 grad(E)=13.646 E(BOND)=660.889 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.581 grad(E)=13.646 E(BOND)=660.887 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.582 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.610 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.582 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.610 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.881 grad(E)=13.610 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.329 grad(E)=13.339 E(BOND)=649.873 E(ANGL)=130.236 | | E(DIHE)=914.904 E(IMPR)=14.040 E(VDW )=1226.496 E(ELEC)=-17279.992 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=60.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14270.227 grad(E)=13.543 E(BOND)=658.144 E(ANGL)=130.893 | | E(DIHE)=914.947 E(IMPR)=13.995 E(VDW )=1227.680 E(ELEC)=-17280.131 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=60.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14267.088 grad(E)=13.607 E(BOND)=660.717 E(ANGL)=131.097 | | E(DIHE)=914.960 E(IMPR)=13.981 E(VDW )=1228.045 E(ELEC)=-17280.173 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=60.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.885 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.885 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.885 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.885 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14266.882 grad(E)=13.611 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=13.980 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23592 -25.06657 25.69000 velocity [A/ps] : 0.00458 -0.00885 0.00353 ang. mom. [amu A/ps] : 98013.96125 75850.69552 61834.51108 kin. ener. [Kcal/mol] : 0.03813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23592 -25.06657 25.69000 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)=-12618.509 E(kin)=1662.074 temperature=97.601 | | Etotal =-14280.583 grad(E)=13.646 E(BOND)=660.886 E(ANGL)=131.111 | | E(DIHE)=914.961 E(IMPR)=0.278 E(VDW )=1228.069 E(ELEC)=-17280.176 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12501.194 E(kin)=1706.354 temperature=100.201 | | Etotal =-14207.548 grad(E)=15.267 E(BOND)=802.110 E(ANGL)=511.413 | | E(DIHE)=880.300 E(IMPR)=63.757 E(VDW )=825.404 E(ELEC)=-18036.510 | | E(HARM)=714.388 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=24.677 | | 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)=-12425.190 E(kin)=1690.974 temperature=99.298 | | Etotal =-14116.164 grad(E)=15.085 E(BOND)=748.522 E(ANGL)=424.206 | | E(DIHE)=889.953 E(IMPR)=46.607 E(VDW )=810.556 E(ELEC)=-17697.531 | | E(HARM)=632.859 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=22.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.263 E(kin)=115.712 temperature=6.795 | | Etotal =115.691 grad(E)=1.334 E(BOND)=70.793 E(ANGL)=82.629 | | E(DIHE)=8.991 E(IMPR)=14.023 E(VDW )=138.343 E(ELEC)=245.458 | | E(HARM)=289.938 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=12.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12795.370 E(kin)=1717.350 temperature=100.847 | | Etotal =-14512.720 grad(E)=15.213 E(BOND)=681.332 E(ANGL)=532.198 | | E(DIHE)=869.460 E(IMPR)=82.089 E(VDW )=814.614 E(ELEC)=-18254.167 | | E(HARM)=737.635 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=20.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12648.846 E(kin)=1752.998 temperature=102.941 | | Etotal =-14401.844 grad(E)=14.625 E(BOND)=730.410 E(ANGL)=509.076 | | E(DIHE)=872.819 E(IMPR)=81.199 E(VDW )=816.712 E(ELEC)=-18210.318 | | E(HARM)=768.580 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.400 E(kin)=68.501 temperature=4.023 | | Etotal =100.531 grad(E)=0.913 E(BOND)=56.247 E(ANGL)=34.760 | | E(DIHE)=2.799 E(IMPR)=6.104 E(VDW )=9.814 E(ELEC)=91.126 | | E(HARM)=25.228 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=1.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12537.018 E(kin)=1721.986 temperature=101.119 | | Etotal =-14259.004 grad(E)=14.855 E(BOND)=739.466 E(ANGL)=466.641 | | E(DIHE)=881.386 E(IMPR)=63.903 E(VDW )=813.634 E(ELEC)=-17953.924 | | E(HARM)=700.720 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=23.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.116 E(kin)=100.013 temperature=5.873 | | Etotal =179.301 grad(E)=1.166 E(BOND)=64.573 E(ANGL)=76.280 | | E(DIHE)=10.851 E(IMPR)=20.398 E(VDW )=98.117 E(ELEC)=316.251 | | E(HARM)=216.692 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12891.362 E(kin)=1744.245 temperature=102.427 | | Etotal =-14635.607 grad(E)=13.420 E(BOND)=700.573 E(ANGL)=409.281 | | E(DIHE)=876.137 E(IMPR)=61.493 E(VDW )=791.076 E(ELEC)=-18206.899 | | E(HARM)=706.086 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=18.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12875.090 E(kin)=1718.166 temperature=100.895 | | Etotal =-14593.256 grad(E)=14.102 E(BOND)=711.005 E(ANGL)=462.334 | | E(DIHE)=873.332 E(IMPR)=72.074 E(VDW )=814.267 E(ELEC)=-18236.349 | | E(HARM)=683.059 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=20.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.010 E(kin)=63.741 temperature=3.743 | | Etotal =63.047 grad(E)=0.879 E(BOND)=60.467 E(ANGL)=34.231 | | E(DIHE)=4.161 E(IMPR)=7.628 E(VDW )=18.206 E(ELEC)=44.788 | | E(HARM)=24.228 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12649.708 E(kin)=1720.713 temperature=101.045 | | Etotal =-14370.421 grad(E)=14.604 E(BOND)=729.979 E(ANGL)=465.205 | | E(DIHE)=878.701 E(IMPR)=66.627 E(VDW )=813.845 E(ELEC)=-18048.066 | | E(HARM)=694.833 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.820 E(kin)=89.588 temperature=5.261 | | Etotal =218.140 grad(E)=1.136 E(BOND)=64.642 E(ANGL)=65.375 | | E(DIHE)=9.934 E(IMPR)=17.653 E(VDW )=80.800 E(ELEC)=291.668 | | E(HARM)=177.675 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=7.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12936.374 E(kin)=1663.971 temperature=97.713 | | Etotal =-14600.345 grad(E)=14.238 E(BOND)=765.470 E(ANGL)=433.274 | | E(DIHE)=883.062 E(IMPR)=49.302 E(VDW )=805.229 E(ELEC)=-18239.564 | | E(HARM)=675.412 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=21.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12909.189 E(kin)=1710.269 temperature=100.431 | | Etotal =-14619.458 grad(E)=14.042 E(BOND)=706.865 E(ANGL)=434.110 | | E(DIHE)=880.788 E(IMPR)=50.682 E(VDW )=787.797 E(ELEC)=-18203.183 | | E(HARM)=695.066 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=22.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.052 E(kin)=47.045 temperature=2.763 | | Etotal =46.317 grad(E)=0.630 E(BOND)=50.330 E(ANGL)=21.627 | | E(DIHE)=3.352 E(IMPR)=4.405 E(VDW )=8.401 E(ELEC)=37.693 | | E(HARM)=7.887 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=2.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12714.579 E(kin)=1718.102 temperature=100.891 | | Etotal =-14432.680 grad(E)=14.464 E(BOND)=724.201 E(ANGL)=457.432 | | E(DIHE)=879.223 E(IMPR)=62.641 E(VDW )=807.333 E(ELEC)=-18086.845 | | E(HARM)=694.891 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=22.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.798 E(kin)=81.199 temperature=4.768 | | Etotal =218.755 grad(E)=1.061 E(BOND)=62.188 E(ANGL)=59.191 | | E(DIHE)=8.811 E(IMPR)=16.919 E(VDW )=71.002 E(ELEC)=262.048 | | E(HARM)=153.922 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23352 -25.06498 25.68907 velocity [A/ps] : -0.00943 -0.00549 -0.05218 ang. mom. [amu A/ps] : 82203.09808 31035.04969 -38931.78890 kin. ener. [Kcal/mol] : 0.96998 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23352 -25.06498 25.68907 velocity [A/ps] : 0.01187 0.01618 -0.01910 ang. mom. [amu A/ps] : 174905.73240 154643.69430 167744.64101 kin. ener. [Kcal/mol] : 0.26211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23352 -25.06498 25.68907 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)=-11830.668 E(kin)=3445.089 temperature=202.304 | | Etotal =-15275.757 grad(E)=14.059 E(BOND)=765.470 E(ANGL)=433.274 | | E(DIHE)=883.062 E(IMPR)=49.302 E(VDW )=805.229 E(ELEC)=-18239.564 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=21.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9702.088 E(kin)=3213.159 temperature=188.685 | | Etotal =-12915.246 grad(E)=23.371 E(BOND)=1411.318 E(ANGL)=929.880 | | E(DIHE)=855.399 E(IMPR)=95.699 E(VDW )=707.951 E(ELEC)=-18112.598 | | E(HARM)=1161.392 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=27.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10540.433 E(kin)=3059.994 temperature=179.691 | | Etotal =-13600.427 grad(E)=21.092 E(BOND)=1183.889 E(ANGL)=800.952 | | E(DIHE)=870.041 E(IMPR)=73.862 E(VDW )=767.828 E(ELEC)=-18247.996 | | E(HARM)=918.361 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=25.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=685.730 E(kin)=220.354 temperature=12.940 | | Etotal =579.820 grad(E)=2.079 E(BOND)=137.311 E(ANGL)=119.391 | | E(DIHE)=7.028 E(IMPR)=11.089 E(VDW )=40.624 E(ELEC)=77.411 | | E(HARM)=422.316 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=1.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9869.557 E(kin)=3332.638 temperature=195.701 | | Etotal =-13202.196 grad(E)=23.696 E(BOND)=1200.997 E(ANGL)=1005.063 | | E(DIHE)=859.051 E(IMPR)=92.352 E(VDW )=843.032 E(ELEC)=-18265.237 | | E(HARM)=1020.743 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=30.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9766.435 E(kin)=3439.154 temperature=201.956 | | Etotal =-13205.589 grad(E)=22.453 E(BOND)=1267.818 E(ANGL)=915.116 | | E(DIHE)=856.217 E(IMPR)=92.043 E(VDW )=740.282 E(ELEC)=-18172.853 | | E(HARM)=1056.312 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=31.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.677 E(kin)=145.626 temperature=8.552 | | Etotal =151.170 grad(E)=1.320 E(BOND)=98.296 E(ANGL)=80.197 | | E(DIHE)=2.409 E(IMPR)=2.695 E(VDW )=45.535 E(ELEC)=91.339 | | E(HARM)=25.694 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10153.434 E(kin)=3249.574 temperature=190.823 | | Etotal =-13403.008 grad(E)=21.772 E(BOND)=1225.853 E(ANGL)=858.034 | | E(DIHE)=863.129 E(IMPR)=82.952 E(VDW )=754.055 E(ELEC)=-18210.425 | | E(HARM)=987.337 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=621.636 E(kin)=266.124 temperature=15.627 | | Etotal =467.436 grad(E)=1.870 E(BOND)=126.567 E(ANGL)=116.625 | | E(DIHE)=8.682 E(IMPR)=12.156 E(VDW )=45.294 E(ELEC)=92.624 | | E(HARM)=307.023 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9818.826 E(kin)=3479.362 temperature=204.317 | | Etotal =-13298.188 grad(E)=21.358 E(BOND)=1219.994 E(ANGL)=852.355 | | E(DIHE)=874.628 E(IMPR)=75.923 E(VDW )=701.818 E(ELEC)=-18102.712 | | E(HARM)=1046.899 E(CDIH)=8.818 E(NCS )=0.000 E(NOE )=24.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9860.997 E(kin)=3399.124 temperature=199.605 | | Etotal =-13260.121 grad(E)=22.243 E(BOND)=1258.053 E(ANGL)=887.909 | | E(DIHE)=867.885 E(IMPR)=82.789 E(VDW )=774.542 E(ELEC)=-18173.595 | | E(HARM)=1005.288 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=28.246 | | 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)=24.016 E(kin)=120.580 temperature=7.081 | | Etotal =119.292 grad(E)=1.138 E(BOND)=83.453 E(ANGL)=63.419 | | E(DIHE)=3.256 E(IMPR)=3.851 E(VDW )=61.974 E(ELEC)=86.278 | | E(HARM)=27.196 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10055.955 E(kin)=3299.424 temperature=193.751 | | Etotal =-13355.379 grad(E)=21.929 E(BOND)=1236.587 E(ANGL)=867.992 | | E(DIHE)=864.714 E(IMPR)=82.898 E(VDW )=760.884 E(ELEC)=-18198.148 | | E(HARM)=993.320 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=28.291 | | 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 150 steps ----------------------- | E(kin)+E(total)=526.134 E(kin)=238.812 temperature=14.024 | | Etotal =393.630 grad(E)=1.677 E(BOND)=115.027 E(ANGL)=102.988 | | E(DIHE)=7.669 E(IMPR)=10.171 E(VDW )=52.357 E(ELEC)=92.208 | | E(HARM)=251.317 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9860.294 E(kin)=3359.652 temperature=197.287 | | Etotal =-13219.947 grad(E)=22.322 E(BOND)=1346.360 E(ANGL)=782.863 | | E(DIHE)=886.174 E(IMPR)=66.021 E(VDW )=851.171 E(ELEC)=-18110.847 | | E(HARM)=915.677 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9821.440 E(kin)=3412.689 temperature=200.402 | | Etotal =-13234.129 grad(E)=22.322 E(BOND)=1267.383 E(ANGL)=855.426 | | E(DIHE)=877.380 E(IMPR)=77.482 E(VDW )=754.575 E(ELEC)=-18131.374 | | E(HARM)=1027.732 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=26.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.268 E(kin)=86.842 temperature=5.100 | | Etotal =86.167 grad(E)=0.733 E(BOND)=65.967 E(ANGL)=52.007 | | E(DIHE)=4.745 E(IMPR)=6.075 E(VDW )=39.509 E(ELEC)=40.165 | | E(HARM)=47.370 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=2.153 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9997.326 E(kin)=3327.740 temperature=195.413 | | Etotal =-13325.067 grad(E)=22.027 E(BOND)=1244.286 E(ANGL)=864.851 | | E(DIHE)=867.881 E(IMPR)=81.544 E(VDW )=759.307 E(ELEC)=-18181.455 | | E(HARM)=1001.923 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=27.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=466.957 E(kin)=216.943 temperature=12.739 | | Etotal =347.594 grad(E)=1.507 E(BOND)=105.779 E(ANGL)=93.063 | | E(DIHE)=8.934 E(IMPR)=9.608 E(VDW )=49.534 E(ELEC)=87.270 | | E(HARM)=219.438 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23424 -25.06421 25.68875 velocity [A/ps] : 0.02471 0.00519 0.02500 ang. mom. [amu A/ps] : 37325.51525 -46365.93434-129659.38674 kin. ener. [Kcal/mol] : 0.43100 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23424 -25.06421 25.68875 velocity [A/ps] : 0.01088 0.00812 0.00945 ang. mom. [amu A/ps] : -25172.51892 105692.02223 44486.86509 kin. ener. [Kcal/mol] : 0.09343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23424 -25.06421 25.68875 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)=-8987.369 E(kin)=5148.255 temperature=302.319 | | Etotal =-14135.623 grad(E)=21.931 E(BOND)=1346.360 E(ANGL)=782.863 | | E(DIHE)=886.174 E(IMPR)=66.021 E(VDW )=851.171 E(ELEC)=-18110.847 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6360.834 E(kin)=4951.792 temperature=290.782 | | Etotal =-11312.627 grad(E)=29.185 E(BOND)=2026.652 E(ANGL)=1353.459 | | E(DIHE)=859.856 E(IMPR)=102.179 E(VDW )=665.375 E(ELEC)=-17910.864 | | E(HARM)=1554.129 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=29.803 | | 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)=-7446.609 E(kin)=4679.076 temperature=274.767 | | Etotal =-12125.685 grad(E)=27.229 E(BOND)=1753.771 E(ANGL)=1188.556 | | E(DIHE)=867.321 E(IMPR)=85.222 E(VDW )=788.646 E(ELEC)=-18074.697 | | E(HARM)=1226.285 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=28.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=878.267 E(kin)=240.591 temperature=14.128 | | Etotal =767.563 grad(E)=1.725 E(BOND)=145.002 E(ANGL)=139.523 | | E(DIHE)=7.390 E(IMPR)=9.016 E(VDW )=76.289 E(ELEC)=112.463 | | E(HARM)=544.172 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6408.866 E(kin)=5063.176 temperature=297.323 | | Etotal =-11472.042 grad(E)=30.059 E(BOND)=1864.461 E(ANGL)=1461.901 | | E(DIHE)=853.136 E(IMPR)=110.859 E(VDW )=855.980 E(ELEC)=-18082.264 | | E(HARM)=1413.314 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=41.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6361.890 E(kin)=5122.344 temperature=300.797 | | Etotal =-11484.235 grad(E)=28.807 E(BOND)=1890.069 E(ANGL)=1358.462 | | E(DIHE)=857.687 E(IMPR)=104.878 E(VDW )=747.981 E(ELEC)=-17929.668 | | E(HARM)=1442.525 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=32.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.096 E(kin)=124.447 temperature=7.308 | | Etotal =125.482 grad(E)=1.007 E(BOND)=75.173 E(ANGL)=79.627 | | E(DIHE)=3.783 E(IMPR)=2.963 E(VDW )=51.125 E(ELEC)=81.271 | | E(HARM)=27.070 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6904.250 E(kin)=4900.710 temperature=287.782 | | Etotal =-11804.960 grad(E)=28.018 E(BOND)=1821.920 E(ANGL)=1273.509 | | E(DIHE)=862.504 E(IMPR)=95.050 E(VDW )=768.313 E(ELEC)=-18002.182 | | E(HARM)=1334.405 E(CDIH)=11.145 E(NCS )=0.000 E(NOE )=30.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=824.741 E(kin)=292.929 temperature=17.202 | | Etotal =636.642 grad(E)=1.618 E(BOND)=134.099 E(ANGL)=141.847 | | E(DIHE)=7.594 E(IMPR)=11.901 E(VDW )=68.046 E(ELEC)=122.003 | | E(HARM)=400.147 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6504.436 E(kin)=5109.127 temperature=300.021 | | Etotal =-11613.563 grad(E)=28.487 E(BOND)=1861.196 E(ANGL)=1278.070 | | E(DIHE)=876.809 E(IMPR)=99.337 E(VDW )=743.434 E(ELEC)=-17890.085 | | E(HARM)=1383.846 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=26.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6520.182 E(kin)=5123.266 temperature=300.851 | | Etotal =-11643.449 grad(E)=28.531 E(BOND)=1870.199 E(ANGL)=1309.984 | | E(DIHE)=862.659 E(IMPR)=99.978 E(VDW )=823.502 E(ELEC)=-17997.844 | | E(HARM)=1341.794 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.178 E(kin)=112.089 temperature=6.582 | | Etotal =109.410 grad(E)=0.911 E(BOND)=73.438 E(ANGL)=67.390 | | E(DIHE)=8.758 E(IMPR)=4.778 E(VDW )=55.094 E(ELEC)=91.677 | | E(HARM)=23.809 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=3.849 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6776.227 E(kin)=4974.896 temperature=292.139 | | Etotal =-11751.123 grad(E)=28.189 E(BOND)=1838.013 E(ANGL)=1285.667 | | E(DIHE)=862.556 E(IMPR)=96.693 E(VDW )=786.710 E(ELEC)=-18000.736 | | E(HARM)=1336.868 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=31.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=697.758 E(kin)=269.072 temperature=15.801 | | Etotal =529.147 grad(E)=1.442 E(BOND)=119.600 E(ANGL)=123.382 | | E(DIHE)=8.001 E(IMPR)=10.365 E(VDW )=69.105 E(ELEC)=112.823 | | E(HARM)=327.026 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=4.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6571.344 E(kin)=5240.756 temperature=307.751 | | Etotal =-11812.100 grad(E)=27.529 E(BOND)=1882.020 E(ANGL)=1177.144 | | E(DIHE)=884.251 E(IMPR)=87.303 E(VDW )=820.725 E(ELEC)=-17903.235 | | E(HARM)=1200.698 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=29.059 | | 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)=-6543.920 E(kin)=5122.871 temperature=300.828 | | Etotal =-11666.791 grad(E)=28.495 E(BOND)=1870.721 E(ANGL)=1289.013 | | E(DIHE)=878.055 E(IMPR)=92.382 E(VDW )=750.290 E(ELEC)=-17967.867 | | E(HARM)=1381.773 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.219 E(kin)=76.727 temperature=4.506 | | Etotal =78.866 grad(E)=0.581 E(BOND)=50.856 E(ANGL)=60.395 | | E(DIHE)=4.484 E(IMPR)=4.363 E(VDW )=28.422 E(ELEC)=54.475 | | E(HARM)=84.876 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6718.150 E(kin)=5011.889 temperature=294.311 | | Etotal =-11730.040 grad(E)=28.265 E(BOND)=1846.190 E(ANGL)=1286.504 | | E(DIHE)=866.431 E(IMPR)=95.615 E(VDW )=777.605 E(ELEC)=-17992.519 | | E(HARM)=1348.094 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=31.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.778 E(kin)=244.698 temperature=14.369 | | Etotal =461.395 grad(E)=1.289 E(BOND)=107.588 E(ANGL)=111.047 | | E(DIHE)=9.904 E(IMPR)=9.424 E(VDW )=63.500 E(ELEC)=102.426 | | E(HARM)=287.034 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23609 -25.06573 25.68776 velocity [A/ps] : 0.01328 -0.05656 -0.05176 ang. mom. [amu A/ps] : 63262.61239 231139.01456 230747.90342 kin. ener. [Kcal/mol] : 2.06674 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23609 -25.06573 25.68776 velocity [A/ps] : 0.03732 -0.02302 -0.00999 ang. mom. [amu A/ps] : 7009.06763 -25303.10584 10236.77510 kin. ener. [Kcal/mol] : 0.69040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23609 -25.06573 25.68776 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)=-6204.369 E(kin)=6808.428 temperature=399.808 | | Etotal =-13012.797 grad(E)=27.102 E(BOND)=1882.020 E(ANGL)=1177.144 | | E(DIHE)=884.251 E(IMPR)=87.303 E(VDW )=820.725 E(ELEC)=-17903.235 | | E(HARM)=0.000 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2946.913 E(kin)=6581.298 temperature=386.471 | | Etotal =-9528.211 grad(E)=34.566 E(BOND)=2536.206 E(ANGL)=1841.035 | | E(DIHE)=884.768 E(IMPR)=115.720 E(VDW )=635.493 E(ELEC)=-17513.551 | | E(HARM)=1932.670 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=27.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4315.983 E(kin)=6277.704 temperature=368.643 | | Etotal =-10593.687 grad(E)=32.128 E(BOND)=2295.098 E(ANGL)=1609.209 | | E(DIHE)=879.583 E(IMPR)=103.613 E(VDW )=759.564 E(ELEC)=-17822.680 | | E(HARM)=1532.821 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=36.243 | | 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)=1088.707 E(kin)=272.788 temperature=16.019 | | Etotal =958.268 grad(E)=1.662 E(BOND)=170.239 E(ANGL)=149.019 | | E(DIHE)=3.914 E(IMPR)=9.729 E(VDW )=86.913 E(ELEC)=142.880 | | E(HARM)=681.532 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=3.840 | | 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 550816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3045.041 E(kin)=6699.806 temperature=393.430 | | Etotal =-9744.847 grad(E)=34.905 E(BOND)=2485.316 E(ANGL)=1880.699 | | E(DIHE)=856.431 E(IMPR)=130.374 E(VDW )=841.894 E(ELEC)=-17778.776 | | E(HARM)=1771.053 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=55.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3001.317 E(kin)=6832.149 temperature=401.201 | | Etotal =-9833.466 grad(E)=33.746 E(BOND)=2477.748 E(ANGL)=1768.106 | | E(DIHE)=871.141 E(IMPR)=116.828 E(VDW )=733.083 E(ELEC)=-17617.020 | | E(HARM)=1767.443 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=35.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.581 E(kin)=114.123 temperature=6.702 | | Etotal =120.613 grad(E)=0.855 E(BOND)=68.998 E(ANGL)=89.018 | | E(DIHE)=7.555 E(IMPR)=5.703 E(VDW )=77.025 E(ELEC)=88.409 | | E(HARM)=43.969 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=7.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3658.650 E(kin)=6554.926 temperature=384.922 | | Etotal =-10213.577 grad(E)=32.937 E(BOND)=2386.423 E(ANGL)=1688.657 | | E(DIHE)=875.362 E(IMPR)=110.220 E(VDW )=746.323 E(ELEC)=-17719.850 | | E(HARM)=1650.132 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=35.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1012.998 E(kin)=347.233 temperature=20.390 | | Etotal =781.599 grad(E)=1.550 E(BOND)=158.781 E(ANGL)=146.210 | | E(DIHE)=7.349 E(IMPR)=10.356 E(VDW )=83.178 E(ELEC)=157.128 | | E(HARM)=496.962 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3087.278 E(kin)=6804.807 temperature=399.596 | | Etotal =-9892.085 grad(E)=33.325 E(BOND)=2487.039 E(ANGL)=1740.648 | | E(DIHE)=868.873 E(IMPR)=116.868 E(VDW )=722.339 E(ELEC)=-17625.022 | | E(HARM)=1738.048 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=40.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3087.893 E(kin)=6818.494 temperature=400.399 | | Etotal =-9906.387 grad(E)=33.591 E(BOND)=2461.051 E(ANGL)=1746.647 | | E(DIHE)=867.186 E(IMPR)=113.473 E(VDW )=808.570 E(ELEC)=-17692.256 | | E(HARM)=1730.692 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=44.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.884 E(kin)=91.146 temperature=5.352 | | Etotal =92.151 grad(E)=0.756 E(BOND)=48.629 E(ANGL)=66.090 | | E(DIHE)=6.736 E(IMPR)=7.865 E(VDW )=29.572 E(ELEC)=75.944 | | E(HARM)=38.314 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3468.398 E(kin)=6642.782 temperature=390.081 | | Etotal =-10111.180 grad(E)=33.155 E(BOND)=2411.299 E(ANGL)=1707.987 | | E(DIHE)=872.637 E(IMPR)=111.304 E(VDW )=767.072 E(ELEC)=-17710.652 | | E(HARM)=1676.985 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=38.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=869.880 E(kin)=313.986 temperature=18.438 | | Etotal =656.555 grad(E)=1.374 E(BOND)=137.235 E(ANGL)=128.277 | | E(DIHE)=8.123 E(IMPR)=9.720 E(VDW )=75.927 E(ELEC)=136.203 | | E(HARM)=408.141 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=6.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3192.256 E(kin)=6901.556 temperature=405.277 | | Etotal =-10093.812 grad(E)=33.252 E(BOND)=2503.987 E(ANGL)=1653.840 | | E(DIHE)=897.059 E(IMPR)=111.640 E(VDW )=822.867 E(ELEC)=-17764.202 | | E(HARM)=1624.329 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=41.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3121.997 E(kin)=6832.923 temperature=401.247 | | Etotal =-9954.920 grad(E)=33.591 E(BOND)=2459.663 E(ANGL)=1734.397 | | E(DIHE)=883.144 E(IMPR)=109.991 E(VDW )=743.275 E(ELEC)=-17686.157 | | E(HARM)=1745.418 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=42.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.599 E(kin)=58.339 temperature=3.426 | | Etotal =70.609 grad(E)=0.400 E(BOND)=41.587 E(ANGL)=55.677 | | E(DIHE)=6.944 E(IMPR)=7.335 E(VDW )=51.740 E(ELEC)=68.539 | | E(HARM)=52.018 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3381.798 E(kin)=6690.318 temperature=392.873 | | Etotal =-10072.115 grad(E)=33.264 E(BOND)=2423.390 E(ANGL)=1714.590 | | E(DIHE)=875.263 E(IMPR)=110.976 E(VDW )=761.123 E(ELEC)=-17704.528 | | E(HARM)=1694.094 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=39.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=768.310 E(kin)=285.605 temperature=16.771 | | Etotal =573.693 grad(E)=1.221 E(BOND)=122.458 E(ANGL)=115.095 | | E(DIHE)=9.069 E(IMPR)=9.199 E(VDW )=71.408 E(ELEC)=123.290 | | E(HARM)=355.653 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23491 -25.06746 25.68720 velocity [A/ps] : 0.04486 -0.04353 0.05125 ang. mom. [amu A/ps] : 12282.30837 270552.83200 8517.20823 kin. ener. [Kcal/mol] : 2.23045 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2230 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23491 -25.06746 25.68720 velocity [A/ps] : -0.04255 -0.01092 -0.00551 ang. mom. [amu A/ps] : -66419.10545-171127.75791 -66967.34761 kin. ener. [Kcal/mol] : 0.66908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23491 -25.06746 25.68720 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)=-3291.506 E(kin)=8426.634 temperature=494.833 | | Etotal =-11718.140 grad(E)=32.795 E(BOND)=2503.987 E(ANGL)=1653.840 | | E(DIHE)=897.059 E(IMPR)=111.640 E(VDW )=822.867 E(ELEC)=-17764.202 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=41.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=526.343 E(kin)=8353.465 temperature=490.537 | | Etotal =-7827.122 grad(E)=37.954 E(BOND)=3066.848 E(ANGL)=2262.617 | | E(DIHE)=880.313 E(IMPR)=139.105 E(VDW )=591.000 E(ELEC)=-17282.774 | | E(HARM)=2450.387 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=54.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1195.003 E(kin)=7886.039 temperature=463.088 | | Etotal =-9081.042 grad(E)=36.425 E(BOND)=2832.333 E(ANGL)=2038.940 | | E(DIHE)=889.180 E(IMPR)=123.898 E(VDW )=734.923 E(ELEC)=-17567.953 | | E(HARM)=1807.279 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=45.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1279.965 E(kin)=274.835 temperature=16.139 | | Etotal =1181.179 grad(E)=1.561 E(BOND)=212.400 E(ANGL)=159.932 | | E(DIHE)=4.085 E(IMPR)=8.380 E(VDW )=109.081 E(ELEC)=150.750 | | E(HARM)=826.236 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=3.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=358.120 E(kin)=8503.418 temperature=499.342 | | Etotal =-8145.298 grad(E)=38.502 E(BOND)=3092.196 E(ANGL)=2235.870 | | E(DIHE)=879.446 E(IMPR)=144.264 E(VDW )=793.631 E(ELEC)=-17445.774 | | E(HARM)=2088.622 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=54.823 | | 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 50 steps ----------------------------- | E(kin)+E(total)=467.957 E(kin)=8549.319 temperature=502.038 | | Etotal =-8081.362 grad(E)=38.315 E(BOND)=3082.456 E(ANGL)=2223.656 | | E(DIHE)=879.485 E(IMPR)=144.236 E(VDW )=712.029 E(ELEC)=-17296.897 | | E(HARM)=2110.496 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=49.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.214 E(kin)=98.771 temperature=5.800 | | Etotal =134.524 grad(E)=0.526 E(BOND)=66.199 E(ANGL)=58.627 | | E(DIHE)=1.845 E(IMPR)=4.106 E(VDW )=72.140 E(ELEC)=48.472 | | E(HARM)=121.829 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-363.523 E(kin)=8217.679 temperature=482.563 | | Etotal =-8581.202 grad(E)=37.370 E(BOND)=2957.394 E(ANGL)=2131.298 | | E(DIHE)=884.332 E(IMPR)=134.067 E(VDW )=723.476 E(ELEC)=-17432.425 | | E(HARM)=1958.887 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=47.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1230.834 E(kin)=390.679 temperature=22.942 | | Etotal =977.998 grad(E)=1.500 E(BOND)=200.969 E(ANGL)=151.782 | | E(DIHE)=5.792 E(IMPR)=12.122 E(VDW )=93.180 E(ELEC)=175.799 | | E(HARM)=609.704 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=330.280 E(kin)=8370.816 temperature=491.556 | | Etotal =-8040.536 grad(E)=38.781 E(BOND)=3197.201 E(ANGL)=2187.080 | | E(DIHE)=883.244 E(IMPR)=121.719 E(VDW )=747.896 E(ELEC)=-17302.870 | | E(HARM)=2071.836 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=36.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=300.430 E(kin)=8515.516 temperature=500.053 | | Etotal =-8215.087 grad(E)=38.093 E(BOND)=3056.128 E(ANGL)=2164.333 | | E(DIHE)=877.718 E(IMPR)=128.222 E(VDW )=782.619 E(ELEC)=-17358.410 | | E(HARM)=2076.428 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=43.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.740 E(kin)=80.646 temperature=4.736 | | Etotal =83.544 grad(E)=0.550 E(BOND)=65.860 E(ANGL)=56.299 | | E(DIHE)=2.160 E(IMPR)=5.740 E(VDW )=27.411 E(ELEC)=60.885 | | E(HARM)=9.335 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-142.205 E(kin)=8316.958 temperature=488.393 | | Etotal =-8459.164 grad(E)=37.611 E(BOND)=2990.305 E(ANGL)=2142.310 | | E(DIHE)=882.127 E(IMPR)=132.119 E(VDW )=743.190 E(ELEC)=-17407.753 | | E(HARM)=1998.067 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=46.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1052.696 E(kin)=351.616 temperature=20.648 | | Etotal =818.393 grad(E)=1.310 E(BOND)=174.750 E(ANGL)=129.064 | | E(DIHE)=5.800 E(IMPR)=10.795 E(VDW )=82.559 E(ELEC)=151.844 | | E(HARM)=500.925 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=291.479 E(kin)=8684.526 temperature=509.978 | | Etotal =-8393.047 grad(E)=37.459 E(BOND)=2975.283 E(ANGL)=2118.691 | | E(DIHE)=890.875 E(IMPR)=133.906 E(VDW )=759.211 E(ELEC)=-17364.716 | | E(HARM)=2017.115 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=54.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=294.853 E(kin)=8526.932 temperature=500.723 | | Etotal =-8232.079 grad(E)=38.088 E(BOND)=3051.681 E(ANGL)=2159.786 | | E(DIHE)=885.790 E(IMPR)=132.097 E(VDW )=743.705 E(ELEC)=-17351.134 | | E(HARM)=2080.936 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=48.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.831 E(kin)=74.367 temperature=4.367 | | Etotal =79.630 grad(E)=0.493 E(BOND)=56.331 E(ANGL)=62.287 | | E(DIHE)=2.660 E(IMPR)=7.227 E(VDW )=18.390 E(ELEC)=72.538 | | E(HARM)=18.524 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=7.209 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-32.941 E(kin)=8369.452 temperature=491.476 | | Etotal =-8402.392 grad(E)=37.730 E(BOND)=3005.649 E(ANGL)=2146.679 | | E(DIHE)=883.043 E(IMPR)=132.113 E(VDW )=743.319 E(ELEC)=-17393.598 | | E(HARM)=2018.785 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=46.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=931.301 E(kin)=319.961 temperature=18.789 | | Etotal =716.645 grad(E)=1.179 E(BOND)=156.214 E(ANGL)=116.277 | | E(DIHE)=5.433 E(IMPR)=10.023 E(VDW )=72.088 E(ELEC)=138.596 | | E(HARM)=435.393 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=6.824 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.01616 -0.02471 0.01780 ang. mom. [amu A/ps] :-226101.89414 -97311.77930 -24995.22969 kin. ener. [Kcal/mol] : 0.40574 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: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.00881 -0.00624 -0.00242 ang. mom. [amu A/ps] :-395699.65744-212448.14771 165297.33975 kin. ener. [Kcal/mol] : 0.04175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 14801 exclusions, 5050 interactions(1-4) and 9751 GB exclusions NBONDS: found 551126 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)=-33.975 E(kin)=8594.438 temperature=504.687 | | Etotal =-8628.412 grad(E)=37.023 E(BOND)=2975.283 E(ANGL)=2118.691 | | E(DIHE)=2672.625 E(IMPR)=133.906 E(VDW )=759.211 E(ELEC)=-17364.716 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=54.647 | | 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 550736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-301.217 E(kin)=8587.308 temperature=504.269 | | Etotal =-8888.525 grad(E)=36.321 E(BOND)=2789.213 E(ANGL)=2400.703 | | E(DIHE)=2207.629 E(IMPR)=179.826 E(VDW )=578.015 E(ELEC)=-17137.718 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=73.189 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-157.864 E(kin)=8546.663 temperature=501.882 | | Etotal =-8704.526 grad(E)=36.637 E(BOND)=2909.438 E(ANGL)=2272.500 | | E(DIHE)=2400.283 E(IMPR)=157.507 E(VDW )=744.620 E(ELEC)=-17268.920 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=62.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.015 E(kin)=76.501 temperature=4.492 | | Etotal =99.534 grad(E)=0.306 E(BOND)=54.909 E(ANGL)=73.237 | | E(DIHE)=125.208 E(IMPR)=11.670 E(VDW )=97.194 E(ELEC)=109.996 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=11.350 | | 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 551253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-802.308 E(kin)=8450.661 temperature=496.244 | | Etotal =-9252.969 grad(E)=36.190 E(BOND)=2762.672 E(ANGL)=2467.605 | | E(DIHE)=2131.467 E(IMPR)=203.588 E(VDW )=619.037 E(ELEC)=-17531.229 | | E(HARM)=0.000 E(CDIH)=23.267 E(NCS )=0.000 E(NOE )=70.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-608.901 E(kin)=8572.794 temperature=503.416 | | Etotal =-9181.695 grad(E)=36.165 E(BOND)=2829.236 E(ANGL)=2389.391 | | E(DIHE)=2149.934 E(IMPR)=194.037 E(VDW )=586.986 E(ELEC)=-17433.100 | | E(HARM)=0.000 E(CDIH)=24.819 E(NCS )=0.000 E(NOE )=77.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.937 E(kin)=63.684 temperature=3.740 | | Etotal =139.315 grad(E)=0.275 E(BOND)=59.279 E(ANGL)=49.926 | | E(DIHE)=25.008 E(IMPR)=6.933 E(VDW )=22.088 E(ELEC)=120.959 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-383.382 E(kin)=8559.728 temperature=502.649 | | Etotal =-8943.111 grad(E)=36.401 E(BOND)=2869.337 E(ANGL)=2330.946 | | E(DIHE)=2275.108 E(IMPR)=175.772 E(VDW )=665.803 E(ELEC)=-17351.010 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=69.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.650 E(kin)=71.587 temperature=4.204 | | Etotal =267.545 grad(E)=0.375 E(BOND)=69.804 E(ANGL)=85.697 | | E(DIHE)=154.337 E(IMPR)=20.633 E(VDW )=105.733 E(ELEC)=141.788 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=11.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1328.233 E(kin)=8536.275 temperature=501.272 | | Etotal =-9864.508 grad(E)=35.952 E(BOND)=2698.148 E(ANGL)=2440.572 | | E(DIHE)=2069.274 E(IMPR)=215.537 E(VDW )=670.626 E(ELEC)=-18048.071 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=74.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-997.346 E(kin)=8584.150 temperature=504.083 | | Etotal =-9581.496 grad(E)=35.779 E(BOND)=2782.958 E(ANGL)=2407.787 | | E(DIHE)=2098.301 E(IMPR)=218.281 E(VDW )=611.254 E(ELEC)=-17791.452 | | E(HARM)=0.000 E(CDIH)=19.642 E(NCS )=0.000 E(NOE )=71.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.527 E(kin)=54.414 temperature=3.195 | | Etotal =201.547 grad(E)=0.305 E(BOND)=62.558 E(ANGL)=47.556 | | E(DIHE)=22.546 E(IMPR)=8.517 E(VDW )=31.579 E(ELEC)=172.149 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-588.037 E(kin)=8567.869 temperature=503.127 | | Etotal =-9155.906 grad(E)=36.194 E(BOND)=2840.544 E(ANGL)=2356.559 | | E(DIHE)=2216.173 E(IMPR)=189.942 E(VDW )=647.620 E(ELEC)=-17497.824 | | E(HARM)=0.000 E(CDIH)=20.613 E(NCS )=0.000 E(NOE )=70.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=369.872 E(kin)=67.350 temperature=3.955 | | Etotal =389.646 grad(E)=0.459 E(BOND)=78.810 E(ANGL)=83.439 | | E(DIHE)=151.645 E(IMPR)=26.638 E(VDW )=91.906 E(ELEC)=257.662 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=9.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1406.002 E(kin)=8495.874 temperature=498.899 | | Etotal =-9901.876 grad(E)=36.130 E(BOND)=2758.215 E(ANGL)=2542.968 | | E(DIHE)=2002.955 E(IMPR)=216.124 E(VDW )=710.220 E(ELEC)=-18248.089 | | E(HARM)=0.000 E(CDIH)=28.595 E(NCS )=0.000 E(NOE )=87.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1402.410 E(kin)=8523.630 temperature=500.529 | | Etotal =-9926.040 grad(E)=35.324 E(BOND)=2731.059 E(ANGL)=2433.947 | | E(DIHE)=2033.797 E(IMPR)=223.770 E(VDW )=684.610 E(ELEC)=-18141.478 | | E(HARM)=0.000 E(CDIH)=23.784 E(NCS )=0.000 E(NOE )=84.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.291 E(kin)=56.952 temperature=3.344 | | Etotal =64.951 grad(E)=0.378 E(BOND)=54.004 E(ANGL)=61.663 | | E(DIHE)=19.861 E(IMPR)=5.562 E(VDW )=14.481 E(ELEC)=41.899 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-791.630 E(kin)=8556.809 temperature=502.478 | | Etotal =-9348.439 grad(E)=35.976 E(BOND)=2813.173 E(ANGL)=2375.906 | | E(DIHE)=2170.579 E(IMPR)=198.399 E(VDW )=656.868 E(ELEC)=-17658.738 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=73.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=476.743 E(kin)=67.674 temperature=3.974 | | Etotal =475.531 grad(E)=0.579 E(BOND)=87.378 E(ANGL)=85.411 | | E(DIHE)=153.565 E(IMPR)=27.468 E(VDW )=81.510 E(ELEC)=357.646 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=10.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1622.875 E(kin)=8630.380 temperature=506.798 | | Etotal =-10253.255 grad(E)=34.576 E(BOND)=2599.961 E(ANGL)=2515.140 | | E(DIHE)=1952.619 E(IMPR)=228.062 E(VDW )=588.260 E(ELEC)=-18278.374 | | E(HARM)=0.000 E(CDIH)=36.792 E(NCS )=0.000 E(NOE )=104.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.249 E(kin)=8540.599 temperature=501.526 | | Etotal =-10123.848 grad(E)=35.172 E(BOND)=2694.767 E(ANGL)=2483.930 | | E(DIHE)=1974.242 E(IMPR)=219.363 E(VDW )=602.685 E(ELEC)=-18227.525 | | E(HARM)=0.000 E(CDIH)=26.143 E(NCS )=0.000 E(NOE )=102.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.915 E(kin)=62.483 temperature=3.669 | | Etotal =66.631 grad(E)=0.385 E(BOND)=61.615 E(ANGL)=44.838 | | E(DIHE)=15.858 E(IMPR)=8.352 E(VDW )=59.490 E(ELEC)=49.218 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=5.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-949.954 E(kin)=8553.567 temperature=502.287 | | Etotal =-9503.521 grad(E)=35.815 E(BOND)=2789.492 E(ANGL)=2397.511 | | E(DIHE)=2131.311 E(IMPR)=202.592 E(VDW )=646.031 E(ELEC)=-17772.495 | | E(HARM)=0.000 E(CDIH)=22.353 E(NCS )=0.000 E(NOE )=79.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=531.800 E(kin)=66.983 temperature=3.933 | | Etotal =527.251 grad(E)=0.634 E(BOND)=95.448 E(ANGL)=90.028 | | E(DIHE)=158.378 E(IMPR)=26.227 E(VDW )=80.577 E(ELEC)=393.162 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=15.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1709.037 E(kin)=8563.214 temperature=502.854 | | Etotal =-10272.251 grad(E)=34.677 E(BOND)=2694.092 E(ANGL)=2399.832 | | E(DIHE)=1977.110 E(IMPR)=238.573 E(VDW )=830.765 E(ELEC)=-18529.834 | | E(HARM)=0.000 E(CDIH)=30.232 E(NCS )=0.000 E(NOE )=86.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.908 E(kin)=8523.650 temperature=500.530 | | Etotal =-10204.557 grad(E)=35.139 E(BOND)=2689.697 E(ANGL)=2469.571 | | E(DIHE)=1977.684 E(IMPR)=228.157 E(VDW )=727.078 E(ELEC)=-18416.139 | | E(HARM)=0.000 E(CDIH)=28.295 E(NCS )=0.000 E(NOE )=91.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.232 E(kin)=42.585 temperature=2.501 | | Etotal =42.830 grad(E)=0.229 E(BOND)=58.881 E(ANGL)=32.927 | | E(DIHE)=10.628 E(IMPR)=7.087 E(VDW )=59.765 E(ELEC)=53.675 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1071.779 E(kin)=8548.581 temperature=501.994 | | Etotal =-9620.360 grad(E)=35.703 E(BOND)=2772.859 E(ANGL)=2409.521 | | E(DIHE)=2105.707 E(IMPR)=206.853 E(VDW )=659.539 E(ELEC)=-17879.769 | | E(HARM)=0.000 E(CDIH)=23.343 E(NCS )=0.000 E(NOE )=81.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=556.727 E(kin)=64.541 temperature=3.790 | | Etotal =547.927 grad(E)=0.638 E(BOND)=97.739 E(ANGL)=87.499 | | E(DIHE)=155.563 E(IMPR)=25.930 E(VDW )=83.176 E(ELEC)=432.241 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=14.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1924.241 E(kin)=8562.461 temperature=502.810 | | Etotal =-10486.702 grad(E)=34.565 E(BOND)=2636.211 E(ANGL)=2459.261 | | E(DIHE)=1964.239 E(IMPR)=221.298 E(VDW )=722.018 E(ELEC)=-18597.056 | | E(HARM)=0.000 E(CDIH)=35.939 E(NCS )=0.000 E(NOE )=71.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.881 E(kin)=8541.233 temperature=501.563 | | Etotal =-10361.114 grad(E)=35.036 E(BOND)=2676.040 E(ANGL)=2427.272 | | E(DIHE)=1982.744 E(IMPR)=227.395 E(VDW )=790.213 E(ELEC)=-18569.283 | | E(HARM)=0.000 E(CDIH)=23.877 E(NCS )=0.000 E(NOE )=80.627 | | 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)=65.519 E(kin)=53.980 temperature=3.170 | | Etotal =81.665 grad(E)=0.356 E(BOND)=43.557 E(ANGL)=32.337 | | E(DIHE)=10.515 E(IMPR)=6.086 E(VDW )=39.027 E(ELEC)=41.149 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=7.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1178.651 E(kin)=8547.531 temperature=501.933 | | Etotal =-9726.182 grad(E)=35.607 E(BOND)=2759.028 E(ANGL)=2412.057 | | E(DIHE)=2088.141 E(IMPR)=209.787 E(VDW )=678.207 E(ELEC)=-17978.271 | | E(HARM)=0.000 E(CDIH)=23.420 E(NCS )=0.000 E(NOE )=81.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=578.627 E(kin)=63.193 temperature=3.711 | | Etotal =570.506 grad(E)=0.649 E(BOND)=98.016 E(ANGL)=82.161 | | E(DIHE)=150.366 E(IMPR)=25.165 E(VDW )=90.766 E(ELEC)=467.546 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=14.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1959.248 E(kin)=8433.550 temperature=495.240 | | Etotal =-10392.798 grad(E)=35.170 E(BOND)=2750.276 E(ANGL)=2450.347 | | E(DIHE)=1975.681 E(IMPR)=204.954 E(VDW )=600.646 E(ELEC)=-18487.065 | | E(HARM)=0.000 E(CDIH)=26.594 E(NCS )=0.000 E(NOE )=85.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.572 E(kin)=8517.187 temperature=500.151 | | Etotal =-10435.758 grad(E)=34.967 E(BOND)=2663.074 E(ANGL)=2441.846 | | E(DIHE)=1956.321 E(IMPR)=216.618 E(VDW )=642.758 E(ELEC)=-18452.806 | | E(HARM)=0.000 E(CDIH)=26.063 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.694 E(kin)=36.107 temperature=2.120 | | Etotal =48.605 grad(E)=0.136 E(BOND)=39.106 E(ANGL)=26.423 | | E(DIHE)=8.278 E(IMPR)=12.618 E(VDW )=54.377 E(ELEC)=64.270 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.351 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1271.141 E(kin)=8543.738 temperature=501.710 | | Etotal =-9814.879 grad(E)=35.527 E(BOND)=2747.034 E(ANGL)=2415.780 | | E(DIHE)=2071.663 E(IMPR)=210.641 E(VDW )=673.776 E(ELEC)=-18037.588 | | E(HARM)=0.000 E(CDIH)=23.750 E(NCS )=0.000 E(NOE )=80.065 | | 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 400 steps ----------------------- | E(kin)+E(total)=594.129 E(kin)=61.301 temperature=3.600 | | Etotal =583.231 grad(E)=0.645 E(BOND)=98.002 E(ANGL)=78.044 | | E(DIHE)=147.285 E(IMPR)=24.065 E(VDW )=87.839 E(ELEC)=465.210 | | E(HARM)=0.000 E(CDIH)=6.583 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 | ------------------------------------------------------------------------------- NBONDS: found 595639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1966.337 E(kin)=8482.351 temperature=498.105 | | Etotal =-10448.687 grad(E)=34.823 E(BOND)=2681.906 E(ANGL)=2368.596 | | E(DIHE)=1963.001 E(IMPR)=222.533 E(VDW )=726.644 E(ELEC)=-18525.254 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=96.186 | | 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)=-2026.000 E(kin)=8516.408 temperature=500.105 | | Etotal =-10542.408 grad(E)=34.822 E(BOND)=2651.061 E(ANGL)=2400.682 | | E(DIHE)=1958.954 E(IMPR)=218.700 E(VDW )=645.234 E(ELEC)=-18519.669 | | E(HARM)=0.000 E(CDIH)=25.469 E(NCS )=0.000 E(NOE )=77.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.832 E(kin)=52.768 temperature=3.099 | | Etotal =57.654 grad(E)=0.268 E(BOND)=41.619 E(ANGL)=24.942 | | E(DIHE)=9.596 E(IMPR)=11.622 E(VDW )=26.534 E(ELEC)=24.174 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=9.942 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1355.014 E(kin)=8540.702 temperature=501.532 | | Etotal =-9895.716 grad(E)=35.449 E(BOND)=2736.370 E(ANGL)=2414.103 | | E(DIHE)=2059.140 E(IMPR)=211.537 E(VDW )=670.604 E(ELEC)=-18091.153 | | E(HARM)=0.000 E(CDIH)=23.941 E(NCS )=0.000 E(NOE )=79.742 | | 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 450 steps ----------------------- | E(kin)+E(total)=608.425 E(kin)=61.020 temperature=3.583 | | Etotal =595.826 grad(E)=0.653 E(BOND)=98.181 E(ANGL)=74.201 | | E(DIHE)=143.344 E(IMPR)=23.156 E(VDW )=83.768 E(ELEC)=464.103 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=13.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2144.164 E(kin)=8540.640 temperature=501.528 | | Etotal =-10684.804 grad(E)=34.564 E(BOND)=2668.468 E(ANGL)=2351.519 | | E(DIHE)=1966.848 E(IMPR)=203.248 E(VDW )=636.142 E(ELEC)=-18634.599 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=101.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.437 E(kin)=8537.623 temperature=501.351 | | Etotal =-10567.061 grad(E)=34.855 E(BOND)=2658.401 E(ANGL)=2375.710 | | E(DIHE)=1960.036 E(IMPR)=209.604 E(VDW )=656.073 E(ELEC)=-18532.792 | | E(HARM)=0.000 E(CDIH)=21.891 E(NCS )=0.000 E(NOE )=84.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.635 E(kin)=32.989 temperature=1.937 | | Etotal =72.422 grad(E)=0.202 E(BOND)=42.918 E(ANGL)=31.956 | | E(DIHE)=6.542 E(IMPR)=5.519 E(VDW )=36.865 E(ELEC)=30.318 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1422.457 E(kin)=8540.394 temperature=501.514 | | Etotal =-9962.850 grad(E)=35.390 E(BOND)=2728.573 E(ANGL)=2410.264 | | E(DIHE)=2049.230 E(IMPR)=211.343 E(VDW )=669.151 E(ELEC)=-18135.316 | | E(HARM)=0.000 E(CDIH)=23.736 E(NCS )=0.000 E(NOE )=80.169 | | 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 500 steps ----------------------- | E(kin)+E(total)=611.917 E(kin)=58.828 temperature=3.455 | | Etotal =600.496 grad(E)=0.648 E(BOND)=96.989 E(ANGL)=72.042 | | E(DIHE)=139.215 E(IMPR)=22.044 E(VDW )=80.438 E(ELEC)=459.890 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=13.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2027.863 E(kin)=8529.904 temperature=500.898 | | Etotal =-10557.767 grad(E)=34.925 E(BOND)=2716.922 E(ANGL)=2368.258 | | E(DIHE)=1944.364 E(IMPR)=218.076 E(VDW )=553.438 E(ELEC)=-18449.966 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=78.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.765 E(kin)=8500.698 temperature=499.183 | | Etotal =-10631.463 grad(E)=34.827 E(BOND)=2647.176 E(ANGL)=2377.206 | | E(DIHE)=1959.032 E(IMPR)=202.166 E(VDW )=580.428 E(ELEC)=-18501.217 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=84.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.127 E(kin)=46.678 temperature=2.741 | | Etotal =77.476 grad(E)=0.264 E(BOND)=39.967 E(ANGL)=22.931 | | E(DIHE)=6.826 E(IMPR)=8.487 E(VDW )=21.682 E(ELEC)=65.687 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1486.848 E(kin)=8536.785 temperature=501.302 | | Etotal =-10023.633 grad(E)=35.338 E(BOND)=2721.173 E(ANGL)=2407.258 | | E(DIHE)=2041.030 E(IMPR)=210.509 E(VDW )=661.085 E(ELEC)=-18168.580 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=80.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=618.168 E(kin)=58.945 temperature=3.461 | | Etotal =604.405 grad(E)=0.644 E(BOND)=96.148 E(ANGL)=69.687 | | E(DIHE)=135.261 E(IMPR)=21.337 E(VDW )=81.088 E(ELEC)=451.363 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=12.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2080.987 E(kin)=8564.244 temperature=502.914 | | Etotal =-10645.232 grad(E)=34.580 E(BOND)=2627.341 E(ANGL)=2384.847 | | E(DIHE)=1913.796 E(IMPR)=208.219 E(VDW )=573.427 E(ELEC)=-18465.898 | | E(HARM)=0.000 E(CDIH)=29.236 E(NCS )=0.000 E(NOE )=83.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.147 E(kin)=8521.772 temperature=500.420 | | Etotal =-10602.918 grad(E)=34.855 E(BOND)=2646.635 E(ANGL)=2379.122 | | E(DIHE)=1923.933 E(IMPR)=215.249 E(VDW )=584.837 E(ELEC)=-18452.416 | | E(HARM)=0.000 E(CDIH)=22.559 E(NCS )=0.000 E(NOE )=77.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.601 E(kin)=48.470 temperature=2.846 | | Etotal =45.029 grad(E)=0.233 E(BOND)=39.418 E(ANGL)=33.559 | | E(DIHE)=9.156 E(IMPR)=4.834 E(VDW )=20.542 E(ELEC)=32.683 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=3.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1536.373 E(kin)=8535.534 temperature=501.228 | | Etotal =-10071.907 grad(E)=35.298 E(BOND)=2714.962 E(ANGL)=2404.914 | | E(DIHE)=2031.272 E(IMPR)=210.904 E(VDW )=654.731 E(ELEC)=-18192.233 | | E(HARM)=0.000 E(CDIH)=23.236 E(NCS )=0.000 E(NOE )=80.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=614.244 E(kin)=58.292 temperature=3.423 | | Etotal =600.555 grad(E)=0.634 E(BOND)=95.016 E(ANGL)=67.867 | | E(DIHE)=133.512 E(IMPR)=20.519 E(VDW )=80.664 E(ELEC)=439.311 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=12.224 | | 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 625942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2199.159 E(kin)=8524.030 temperature=500.553 | | Etotal =-10723.189 grad(E)=34.490 E(BOND)=2620.379 E(ANGL)=2346.985 | | E(DIHE)=1939.462 E(IMPR)=210.680 E(VDW )=654.192 E(ELEC)=-18569.891 | | E(HARM)=0.000 E(CDIH)=22.210 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.753 E(kin)=8528.073 temperature=500.790 | | Etotal =-10691.826 grad(E)=34.739 E(BOND)=2635.898 E(ANGL)=2384.099 | | E(DIHE)=1917.054 E(IMPR)=218.694 E(VDW )=562.557 E(ELEC)=-18509.443 | | E(HARM)=0.000 E(CDIH)=22.598 E(NCS )=0.000 E(NOE )=76.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.240 E(kin)=37.904 temperature=2.226 | | Etotal =41.265 grad(E)=0.170 E(BOND)=34.210 E(ANGL)=31.207 | | E(DIHE)=10.527 E(IMPR)=6.741 E(VDW )=39.956 E(ELEC)=33.382 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=10.625 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1584.633 E(kin)=8534.960 temperature=501.195 | | Etotal =-10119.593 grad(E)=35.255 E(BOND)=2708.880 E(ANGL)=2403.312 | | E(DIHE)=2022.486 E(IMPR)=211.503 E(VDW )=647.641 E(ELEC)=-18216.634 | | E(HARM)=0.000 E(CDIH)=23.187 E(NCS )=0.000 E(NOE )=80.031 | | 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 650 steps ----------------------- | E(kin)+E(total)=613.443 E(kin)=57.018 temperature=3.348 | | Etotal =600.284 grad(E)=0.629 E(BOND)=94.167 E(ANGL)=66.010 | | E(DIHE)=131.867 E(IMPR)=19.911 E(VDW )=82.050 E(ELEC)=430.557 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=12.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2400.634 E(kin)=8494.405 temperature=498.813 | | Etotal =-10895.040 grad(E)=34.341 E(BOND)=2602.253 E(ANGL)=2372.010 | | E(DIHE)=1934.374 E(IMPR)=209.853 E(VDW )=552.399 E(ELEC)=-18653.762 | | E(HARM)=0.000 E(CDIH)=27.991 E(NCS )=0.000 E(NOE )=59.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.435 E(kin)=8538.745 temperature=501.417 | | Etotal =-10820.180 grad(E)=34.641 E(BOND)=2630.243 E(ANGL)=2375.790 | | E(DIHE)=1923.438 E(IMPR)=217.290 E(VDW )=609.927 E(ELEC)=-18668.210 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=71.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.425 E(kin)=49.675 temperature=2.917 | | Etotal =101.776 grad(E)=0.294 E(BOND)=36.379 E(ANGL)=33.343 | | E(DIHE)=8.599 E(IMPR)=3.803 E(VDW )=39.951 E(ELEC)=72.597 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=7.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1634.405 E(kin)=8535.230 temperature=501.210 | | Etotal =-10169.635 grad(E)=35.211 E(BOND)=2703.263 E(ANGL)=2401.347 | | E(DIHE)=2015.411 E(IMPR)=211.917 E(VDW )=644.947 E(ELEC)=-18248.889 | | E(HARM)=0.000 E(CDIH)=22.968 E(NCS )=0.000 E(NOE )=79.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=618.209 E(kin)=56.533 temperature=3.320 | | Etotal =606.545 grad(E)=0.631 E(BOND)=93.481 E(ANGL)=64.620 | | E(DIHE)=129.626 E(IMPR)=19.271 E(VDW )=80.372 E(ELEC)=431.323 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=12.097 | | 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 638413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2363.240 E(kin)=8535.493 temperature=501.226 | | Etotal =-10898.733 grad(E)=34.654 E(BOND)=2607.919 E(ANGL)=2335.203 | | E(DIHE)=1918.144 E(IMPR)=221.718 E(VDW )=381.945 E(ELEC)=-18456.131 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=70.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.940 E(kin)=8511.782 temperature=499.834 | | Etotal =-10846.722 grad(E)=34.557 E(BOND)=2604.029 E(ANGL)=2386.843 | | E(DIHE)=1917.694 E(IMPR)=210.786 E(VDW )=443.505 E(ELEC)=-18500.666 | | E(HARM)=0.000 E(CDIH)=23.378 E(NCS )=0.000 E(NOE )=67.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.487 E(kin)=48.285 temperature=2.835 | | Etotal =47.593 grad(E)=0.233 E(BOND)=47.435 E(ANGL)=33.361 | | E(DIHE)=9.972 E(IMPR)=4.861 E(VDW )=42.743 E(ELEC)=40.139 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1681.107 E(kin)=8533.667 temperature=501.119 | | Etotal =-10214.774 grad(E)=35.168 E(BOND)=2696.647 E(ANGL)=2400.380 | | E(DIHE)=2008.896 E(IMPR)=211.841 E(VDW )=631.518 E(ELEC)=-18265.674 | | E(HARM)=0.000 E(CDIH)=22.996 E(NCS )=0.000 E(NOE )=78.622 | | 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 750 steps ----------------------- | E(kin)+E(total)=622.317 E(kin)=56.326 temperature=3.308 | | Etotal =609.957 grad(E)=0.634 E(BOND)=94.440 E(ANGL)=63.124 | | E(DIHE)=127.607 E(IMPR)=18.662 E(VDW )=93.144 E(ELEC)=421.531 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=12.101 | | 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 644374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2361.913 E(kin)=8444.889 temperature=495.905 | | Etotal =-10806.802 grad(E)=34.728 E(BOND)=2619.592 E(ANGL)=2412.725 | | E(DIHE)=1903.616 E(IMPR)=209.793 E(VDW )=658.268 E(ELEC)=-18725.371 | | E(HARM)=0.000 E(CDIH)=25.342 E(NCS )=0.000 E(NOE )=89.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.528 E(kin)=8513.008 temperature=499.906 | | Etotal =-10876.536 grad(E)=34.496 E(BOND)=2602.299 E(ANGL)=2353.057 | | E(DIHE)=1908.544 E(IMPR)=222.459 E(VDW )=501.686 E(ELEC)=-18558.266 | | E(HARM)=0.000 E(CDIH)=21.198 E(NCS )=0.000 E(NOE )=72.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.501 E(kin)=43.801 temperature=2.572 | | Etotal =46.858 grad(E)=0.337 E(BOND)=51.531 E(ANGL)=30.017 | | E(DIHE)=8.845 E(IMPR)=8.351 E(VDW )=75.076 E(ELEC)=104.792 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=9.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1723.758 E(kin)=8532.376 temperature=501.043 | | Etotal =-10256.134 grad(E)=35.126 E(BOND)=2690.751 E(ANGL)=2397.422 | | E(DIHE)=2002.624 E(IMPR)=212.505 E(VDW )=623.403 E(ELEC)=-18283.961 | | E(HARM)=0.000 E(CDIH)=22.883 E(NCS )=0.000 E(NOE )=78.239 | | 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 800 steps ----------------------- | E(kin)+E(total)=624.795 E(kin)=55.850 temperature=3.280 | | Etotal =612.039 grad(E)=0.641 E(BOND)=95.126 E(ANGL)=62.635 | | E(DIHE)=125.939 E(IMPR)=18.370 E(VDW )=97.332 E(ELEC)=415.073 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=12.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2394.995 E(kin)=8491.324 temperature=498.632 | | Etotal =-10886.318 grad(E)=34.807 E(BOND)=2576.650 E(ANGL)=2388.735 | | E(DIHE)=1918.592 E(IMPR)=212.385 E(VDW )=583.783 E(ELEC)=-18653.401 | | E(HARM)=0.000 E(CDIH)=22.684 E(NCS )=0.000 E(NOE )=64.254 | | 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)=-2356.923 E(kin)=8520.073 temperature=500.320 | | Etotal =-10876.996 grad(E)=34.491 E(BOND)=2605.328 E(ANGL)=2419.648 | | E(DIHE)=1908.667 E(IMPR)=218.647 E(VDW )=611.434 E(ELEC)=-18732.353 | | E(HARM)=0.000 E(CDIH)=23.495 E(NCS )=0.000 E(NOE )=68.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.829 E(kin)=53.094 temperature=3.118 | | Etotal =72.946 grad(E)=0.229 E(BOND)=44.484 E(ANGL)=38.543 | | E(DIHE)=8.230 E(IMPR)=4.845 E(VDW )=54.131 E(ELEC)=41.079 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1761.003 E(kin)=8531.652 temperature=501.000 | | Etotal =-10292.656 grad(E)=35.088 E(BOND)=2685.726 E(ANGL)=2398.729 | | E(DIHE)=1997.098 E(IMPR)=212.866 E(VDW )=622.699 E(ELEC)=-18310.337 | | E(HARM)=0.000 E(CDIH)=22.919 E(NCS )=0.000 E(NOE )=77.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=624.317 E(kin)=55.767 temperature=3.275 | | Etotal =611.727 grad(E)=0.642 E(BOND)=95.063 E(ANGL)=61.702 | | E(DIHE)=124.179 E(IMPR)=17.919 E(VDW )=95.376 E(ELEC)=416.391 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=12.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2527.305 E(kin)=8587.462 temperature=504.278 | | Etotal =-11114.767 grad(E)=34.633 E(BOND)=2558.128 E(ANGL)=2339.238 | | E(DIHE)=1916.528 E(IMPR)=229.167 E(VDW )=402.339 E(ELEC)=-18654.614 | | E(HARM)=0.000 E(CDIH)=24.968 E(NCS )=0.000 E(NOE )=69.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.237 E(kin)=8533.803 temperature=501.127 | | Etotal =-10984.041 grad(E)=34.423 E(BOND)=2587.061 E(ANGL)=2384.739 | | E(DIHE)=1907.689 E(IMPR)=224.301 E(VDW )=530.215 E(ELEC)=-18715.142 | | E(HARM)=0.000 E(CDIH)=23.212 E(NCS )=0.000 E(NOE )=73.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.219 E(kin)=53.192 temperature=3.124 | | Etotal =69.389 grad(E)=0.278 E(BOND)=40.531 E(ANGL)=43.957 | | E(DIHE)=8.895 E(IMPR)=8.186 E(VDW )=51.267 E(ELEC)=36.579 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1799.294 E(kin)=8531.772 temperature=501.007 | | Etotal =-10331.066 grad(E)=35.051 E(BOND)=2680.244 E(ANGL)=2397.952 | | E(DIHE)=1992.130 E(IMPR)=213.501 E(VDW )=617.561 E(ELEC)=-18332.827 | | E(HARM)=0.000 E(CDIH)=22.936 E(NCS )=0.000 E(NOE )=77.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=627.003 E(kin)=55.629 temperature=3.267 | | Etotal =615.442 grad(E)=0.645 E(BOND)=95.588 E(ANGL)=60.936 | | E(DIHE)=122.424 E(IMPR)=17.715 E(VDW )=95.843 E(ELEC)=415.237 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=11.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2519.300 E(kin)=8534.685 temperature=501.178 | | Etotal =-11053.985 grad(E)=34.171 E(BOND)=2535.894 E(ANGL)=2345.807 | | E(DIHE)=1927.527 E(IMPR)=216.846 E(VDW )=388.596 E(ELEC)=-18562.451 | | E(HARM)=0.000 E(CDIH)=19.433 E(NCS )=0.000 E(NOE )=74.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.685 E(kin)=8510.821 temperature=499.777 | | Etotal =-11007.506 grad(E)=34.402 E(BOND)=2579.522 E(ANGL)=2378.522 | | E(DIHE)=1921.043 E(IMPR)=217.562 E(VDW )=375.141 E(ELEC)=-18576.910 | | E(HARM)=0.000 E(CDIH)=23.380 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)=56.719 E(kin)=54.365 temperature=3.192 | | Etotal =73.205 grad(E)=0.259 E(BOND)=46.910 E(ANGL)=37.792 | | E(DIHE)=10.081 E(IMPR)=4.828 E(VDW )=18.454 E(ELEC)=62.280 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=6.423 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1835.999 E(kin)=8530.669 temperature=500.943 | | Etotal =-10366.668 grad(E)=35.017 E(BOND)=2674.943 E(ANGL)=2396.930 | | E(DIHE)=1988.389 E(IMPR)=213.715 E(VDW )=604.802 E(ELEC)=-18345.673 | | E(HARM)=0.000 E(CDIH)=22.959 E(NCS )=0.000 E(NOE )=77.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=629.969 E(kin)=55.760 temperature=3.274 | | Etotal =618.006 grad(E)=0.647 E(BOND)=96.321 E(ANGL)=60.098 | | E(DIHE)=120.234 E(IMPR)=17.302 E(VDW )=107.938 E(ELEC)=408.070 | | E(HARM)=0.000 E(CDIH)=5.849 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 658397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2600.473 E(kin)=8484.358 temperature=498.223 | | Etotal =-11084.831 grad(E)=34.805 E(BOND)=2554.759 E(ANGL)=2329.864 | | E(DIHE)=1897.032 E(IMPR)=219.676 E(VDW )=513.550 E(ELEC)=-18684.740 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=70.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2512.805 E(kin)=8525.323 temperature=500.629 | | Etotal =-11038.128 grad(E)=34.505 E(BOND)=2595.760 E(ANGL)=2363.517 | | E(DIHE)=1910.436 E(IMPR)=208.205 E(VDW )=408.897 E(ELEC)=-18617.801 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=71.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.236 E(kin)=45.674 temperature=2.682 | | Etotal =76.724 grad(E)=0.223 E(BOND)=45.287 E(ANGL)=29.954 | | E(DIHE)=10.653 E(IMPR)=6.275 E(VDW )=41.668 E(ELEC)=95.908 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=7.895 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1869.839 E(kin)=8530.402 temperature=500.927 | | Etotal =-10400.241 grad(E)=34.992 E(BOND)=2670.984 E(ANGL)=2395.259 | | E(DIHE)=1984.491 E(IMPR)=213.440 E(VDW )=595.007 E(ELEC)=-18359.279 | | E(HARM)=0.000 E(CDIH)=22.861 E(NCS )=0.000 E(NOE )=76.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=631.613 E(kin)=55.312 temperature=3.248 | | Etotal =620.117 grad(E)=0.643 E(BOND)=95.991 E(ANGL)=59.406 | | E(DIHE)=118.438 E(IMPR)=16.965 E(VDW )=113.921 E(ELEC)=402.707 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=11.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2563.695 E(kin)=8472.963 temperature=497.554 | | Etotal =-11036.657 grad(E)=34.380 E(BOND)=2547.398 E(ANGL)=2387.520 | | E(DIHE)=1887.206 E(IMPR)=204.600 E(VDW )=486.302 E(ELEC)=-18629.291 | | E(HARM)=0.000 E(CDIH)=17.614 E(NCS )=0.000 E(NOE )=61.995 | | 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)=-2645.880 E(kin)=8508.078 temperature=499.616 | | Etotal =-11153.958 grad(E)=34.435 E(BOND)=2582.948 E(ANGL)=2303.774 | | E(DIHE)=1895.810 E(IMPR)=214.731 E(VDW )=479.160 E(ELEC)=-18715.479 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=65.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.647 E(kin)=51.546 temperature=3.027 | | Etotal =64.983 grad(E)=0.219 E(BOND)=53.681 E(ANGL)=49.238 | | E(DIHE)=13.276 E(IMPR)=8.330 E(VDW )=17.425 E(ELEC)=45.506 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1906.793 E(kin)=8529.339 temperature=500.865 | | Etotal =-10436.132 grad(E)=34.965 E(BOND)=2666.792 E(ANGL)=2390.903 | | E(DIHE)=1980.268 E(IMPR)=213.501 E(VDW )=589.490 E(ELEC)=-18376.241 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=76.458 | | 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 1050 steps ----------------------- | E(kin)+E(total)=638.209 E(kin)=55.343 temperature=3.250 | | Etotal =626.257 grad(E)=0.640 E(BOND)=96.251 E(ANGL)=62.097 | | E(DIHE)=117.152 E(IMPR)=16.658 E(VDW )=113.943 E(ELEC)=400.379 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=11.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2608.448 E(kin)=8510.789 temperature=499.775 | | Etotal =-11119.236 grad(E)=34.646 E(BOND)=2594.013 E(ANGL)=2402.589 | | E(DIHE)=1857.447 E(IMPR)=212.727 E(VDW )=402.614 E(ELEC)=-18689.034 | | E(HARM)=0.000 E(CDIH)=34.330 E(NCS )=0.000 E(NOE )=66.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2553.632 E(kin)=8521.553 temperature=500.407 | | Etotal =-11075.185 grad(E)=34.637 E(BOND)=2602.405 E(ANGL)=2360.946 | | E(DIHE)=1878.068 E(IMPR)=212.823 E(VDW )=417.101 E(ELEC)=-18641.205 | | E(HARM)=0.000 E(CDIH)=25.876 E(NCS )=0.000 E(NOE )=68.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.467 E(kin)=34.090 temperature=2.002 | | Etotal =43.654 grad(E)=0.163 E(BOND)=48.554 E(ANGL)=38.609 | | E(DIHE)=15.320 E(IMPR)=3.581 E(VDW )=23.304 E(ELEC)=50.385 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1936.195 E(kin)=8528.985 temperature=500.844 | | Etotal =-10465.180 grad(E)=34.950 E(BOND)=2663.865 E(ANGL)=2389.541 | | E(DIHE)=1975.623 E(IMPR)=213.470 E(VDW )=581.655 E(ELEC)=-18388.285 | | E(HARM)=0.000 E(CDIH)=22.841 E(NCS )=0.000 E(NOE )=76.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=637.948 E(kin)=54.581 temperature=3.205 | | Etotal =626.240 grad(E)=0.630 E(BOND)=95.552 E(ANGL)=61.542 | | E(DIHE)=116.468 E(IMPR)=16.293 E(VDW )=117.077 E(ELEC)=395.194 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=11.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2621.305 E(kin)=8512.291 temperature=499.863 | | Etotal =-11133.596 grad(E)=34.591 E(BOND)=2551.156 E(ANGL)=2386.151 | | E(DIHE)=1873.583 E(IMPR)=232.871 E(VDW )=374.209 E(ELEC)=-18649.840 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.638 E(kin)=8517.219 temperature=500.153 | | Etotal =-11170.857 grad(E)=34.441 E(BOND)=2593.739 E(ANGL)=2359.440 | | E(DIHE)=1869.939 E(IMPR)=219.834 E(VDW )=399.203 E(ELEC)=-18698.774 | | E(HARM)=0.000 E(CDIH)=23.025 E(NCS )=0.000 E(NOE )=62.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.068 E(kin)=47.724 temperature=2.802 | | Etotal =52.980 grad(E)=0.323 E(BOND)=57.066 E(ANGL)=34.284 | | E(DIHE)=10.167 E(IMPR)=6.488 E(VDW )=22.566 E(ELEC)=49.220 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1967.388 E(kin)=8528.473 temperature=500.814 | | Etotal =-10495.862 grad(E)=34.928 E(BOND)=2660.816 E(ANGL)=2388.232 | | E(DIHE)=1971.028 E(IMPR)=213.747 E(VDW )=573.722 E(ELEC)=-18401.785 | | E(HARM)=0.000 E(CDIH)=22.849 E(NCS )=0.000 E(NOE )=75.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=640.877 E(kin)=54.353 temperature=3.192 | | Etotal =629.252 grad(E)=0.629 E(BOND)=95.285 E(ANGL)=60.923 | | E(DIHE)=115.948 E(IMPR)=16.045 E(VDW )=120.489 E(ELEC)=391.794 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=11.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2689.468 E(kin)=8403.953 temperature=493.502 | | Etotal =-11093.421 grad(E)=35.001 E(BOND)=2660.450 E(ANGL)=2355.831 | | E(DIHE)=1828.236 E(IMPR)=218.074 E(VDW )=361.918 E(ELEC)=-18604.614 | | E(HARM)=0.000 E(CDIH)=18.520 E(NCS )=0.000 E(NOE )=68.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.948 E(kin)=8521.287 temperature=500.392 | | Etotal =-11176.235 grad(E)=34.443 E(BOND)=2598.000 E(ANGL)=2340.265 | | E(DIHE)=1851.071 E(IMPR)=217.667 E(VDW )=395.668 E(ELEC)=-18681.920 | | E(HARM)=0.000 E(CDIH)=25.439 E(NCS )=0.000 E(NOE )=77.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.878 E(kin)=43.974 temperature=2.582 | | Etotal =46.433 grad(E)=0.258 E(BOND)=59.883 E(ANGL)=33.909 | | E(DIHE)=17.967 E(IMPR)=4.029 E(VDW )=38.409 E(ELEC)=70.652 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=11.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1996.037 E(kin)=8528.174 temperature=500.796 | | Etotal =-10524.211 grad(E)=34.908 E(BOND)=2658.199 E(ANGL)=2386.233 | | E(DIHE)=1966.030 E(IMPR)=213.910 E(VDW )=566.303 E(ELEC)=-18413.457 | | E(HARM)=0.000 E(CDIH)=22.957 E(NCS )=0.000 E(NOE )=75.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=642.264 E(kin)=53.980 temperature=3.170 | | Etotal =630.899 grad(E)=0.625 E(BOND)=94.910 E(ANGL)=60.800 | | E(DIHE)=116.068 E(IMPR)=15.748 E(VDW )=123.451 E(ELEC)=387.876 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=11.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2535.620 E(kin)=8511.991 temperature=499.846 | | Etotal =-11047.611 grad(E)=34.655 E(BOND)=2675.846 E(ANGL)=2314.534 | | E(DIHE)=1860.194 E(IMPR)=231.737 E(VDW )=427.686 E(ELEC)=-18660.772 | | E(HARM)=0.000 E(CDIH)=20.686 E(NCS )=0.000 E(NOE )=82.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.841 E(kin)=8497.188 temperature=498.977 | | Etotal =-11093.029 grad(E)=34.589 E(BOND)=2606.620 E(ANGL)=2331.747 | | E(DIHE)=1844.364 E(IMPR)=220.918 E(VDW )=383.373 E(ELEC)=-18576.203 | | E(HARM)=0.000 E(CDIH)=21.036 E(NCS )=0.000 E(NOE )=75.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.868 E(kin)=56.450 temperature=3.315 | | Etotal =63.319 grad(E)=0.199 E(BOND)=46.332 E(ANGL)=42.896 | | E(DIHE)=8.989 E(IMPR)=7.555 E(VDW )=35.830 E(ELEC)=41.839 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=10.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2020.029 E(kin)=8526.934 temperature=500.723 | | Etotal =-10546.963 grad(E)=34.895 E(BOND)=2656.136 E(ANGL)=2384.054 | | E(DIHE)=1961.163 E(IMPR)=214.191 E(VDW )=558.986 E(ELEC)=-18419.967 | | E(HARM)=0.000 E(CDIH)=22.880 E(NCS )=0.000 E(NOE )=75.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=640.236 E(kin)=54.421 temperature=3.196 | | Etotal =628.249 grad(E)=0.617 E(BOND)=93.998 E(ANGL)=61.126 | | E(DIHE)=116.209 E(IMPR)=15.564 E(VDW )=126.360 E(ELEC)=381.467 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=11.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2570.368 E(kin)=8489.008 temperature=498.496 | | Etotal =-11059.376 grad(E)=34.386 E(BOND)=2678.881 E(ANGL)=2283.231 | | E(DIHE)=1840.685 E(IMPR)=215.738 E(VDW )=250.310 E(ELEC)=-18433.438 | | E(HARM)=0.000 E(CDIH)=23.963 E(NCS )=0.000 E(NOE )=81.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2584.951 E(kin)=8517.254 temperature=500.155 | | Etotal =-11102.205 grad(E)=34.601 E(BOND)=2620.494 E(ANGL)=2312.300 | | E(DIHE)=1847.782 E(IMPR)=217.998 E(VDW )=360.212 E(ELEC)=-18546.459 | | E(HARM)=0.000 E(CDIH)=20.997 E(NCS )=0.000 E(NOE )=64.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.093 E(kin)=43.526 temperature=2.556 | | Etotal =44.430 grad(E)=0.212 E(BOND)=49.713 E(ANGL)=32.089 | | E(DIHE)=14.402 E(IMPR)=8.460 E(VDW )=79.636 E(ELEC)=125.933 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=10.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2041.757 E(kin)=8526.562 temperature=500.701 | | Etotal =-10568.319 grad(E)=34.884 E(BOND)=2654.765 E(ANGL)=2381.294 | | E(DIHE)=1956.802 E(IMPR)=214.337 E(VDW )=551.341 E(ELEC)=-18424.832 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=75.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=637.149 E(kin)=54.074 temperature=3.175 | | Etotal =625.295 grad(E)=0.609 E(BOND)=92.940 E(ANGL)=61.828 | | E(DIHE)=116.054 E(IMPR)=15.370 E(VDW )=130.606 E(ELEC)=375.662 | | E(HARM)=0.000 E(CDIH)=5.905 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 668267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2397.543 E(kin)=8524.897 temperature=500.604 | | Etotal =-10922.441 grad(E)=34.718 E(BOND)=2684.008 E(ANGL)=2319.409 | | E(DIHE)=1848.724 E(IMPR)=218.374 E(VDW )=360.343 E(ELEC)=-18449.037 | | E(HARM)=0.000 E(CDIH)=17.723 E(NCS )=0.000 E(NOE )=78.015 | | 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)=-2460.941 E(kin)=8494.554 temperature=498.822 | | Etotal =-10955.494 grad(E)=34.723 E(BOND)=2621.580 E(ANGL)=2352.120 | | E(DIHE)=1841.972 E(IMPR)=217.985 E(VDW )=314.296 E(ELEC)=-18388.452 | | E(HARM)=0.000 E(CDIH)=21.083 E(NCS )=0.000 E(NOE )=63.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.450 E(kin)=40.278 temperature=2.365 | | Etotal =68.717 grad(E)=0.273 E(BOND)=45.924 E(ANGL)=32.158 | | E(DIHE)=15.723 E(IMPR)=4.668 E(VDW )=36.365 E(ELEC)=55.391 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=8.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2057.282 E(kin)=8525.377 temperature=500.632 | | Etotal =-10582.659 grad(E)=34.878 E(BOND)=2653.536 E(ANGL)=2380.214 | | E(DIHE)=1952.549 E(IMPR)=214.472 E(VDW )=542.561 E(ELEC)=-18423.485 | | E(HARM)=0.000 E(CDIH)=22.744 E(NCS )=0.000 E(NOE )=74.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=630.345 E(kin)=53.966 temperature=3.169 | | Etotal =618.089 grad(E)=0.601 E(BOND)=91.844 E(ANGL)=61.236 | | E(DIHE)=115.971 E(IMPR)=15.125 E(VDW )=135.938 E(ELEC)=368.858 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=11.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2409.077 E(kin)=8538.551 temperature=501.405 | | Etotal =-10947.628 grad(E)=34.881 E(BOND)=2653.223 E(ANGL)=2391.764 | | E(DIHE)=1841.528 E(IMPR)=245.545 E(VDW )=346.039 E(ELEC)=-18505.589 | | E(HARM)=0.000 E(CDIH)=19.713 E(NCS )=0.000 E(NOE )=60.149 | | 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)=-2420.619 E(kin)=8517.124 temperature=500.147 | | Etotal =-10937.743 grad(E)=34.786 E(BOND)=2633.038 E(ANGL)=2356.203 | | E(DIHE)=1838.760 E(IMPR)=228.271 E(VDW )=349.362 E(ELEC)=-18436.734 | | E(HARM)=0.000 E(CDIH)=22.483 E(NCS )=0.000 E(NOE )=70.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.305 E(kin)=34.131 temperature=2.004 | | Etotal =34.374 grad(E)=0.168 E(BOND)=45.385 E(ANGL)=39.061 | | E(DIHE)=5.946 E(IMPR)=13.207 E(VDW )=24.732 E(ELEC)=64.632 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2070.258 E(kin)=8525.082 temperature=500.615 | | Etotal =-10595.340 grad(E)=34.875 E(BOND)=2652.804 E(ANGL)=2379.356 | | E(DIHE)=1948.485 E(IMPR)=214.965 E(VDW )=535.661 E(ELEC)=-18423.958 | | E(HARM)=0.000 E(CDIH)=22.734 E(NCS )=0.000 E(NOE )=74.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=622.656 E(kin)=53.407 temperature=3.136 | | Etotal =610.552 grad(E)=0.591 E(BOND)=90.676 E(ANGL)=60.747 | | E(DIHE)=115.828 E(IMPR)=15.277 E(VDW )=138.298 E(ELEC)=362.425 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=11.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2343.760 E(kin)=8462.173 temperature=496.920 | | Etotal =-10805.933 grad(E)=35.160 E(BOND)=2711.800 E(ANGL)=2327.268 | | E(DIHE)=1851.528 E(IMPR)=219.504 E(VDW )=387.634 E(ELEC)=-18393.178 | | E(HARM)=0.000 E(CDIH)=25.793 E(NCS )=0.000 E(NOE )=63.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.466 E(kin)=8505.188 temperature=499.446 | | Etotal =-10897.654 grad(E)=34.793 E(BOND)=2640.842 E(ANGL)=2362.227 | | E(DIHE)=1849.947 E(IMPR)=218.271 E(VDW )=435.598 E(ELEC)=-18492.189 | | E(HARM)=0.000 E(CDIH)=22.829 E(NCS )=0.000 E(NOE )=64.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.226 E(kin)=40.646 temperature=2.387 | | Etotal =52.190 grad(E)=0.268 E(BOND)=46.738 E(ANGL)=30.853 | | E(DIHE)=8.374 E(IMPR)=8.673 E(VDW )=27.010 E(ELEC)=64.337 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=4.087 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2081.369 E(kin)=8524.396 temperature=500.574 | | Etotal =-10605.765 grad(E)=34.872 E(BOND)=2652.391 E(ANGL)=2378.766 | | E(DIHE)=1945.088 E(IMPR)=215.079 E(VDW )=532.211 E(ELEC)=-18426.311 | | E(HARM)=0.000 E(CDIH)=22.738 E(NCS )=0.000 E(NOE )=74.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=614.669 E(kin)=53.142 temperature=3.121 | | Etotal =602.542 grad(E)=0.583 E(BOND)=89.547 E(ANGL)=60.046 | | E(DIHE)=115.235 E(IMPR)=15.109 E(VDW )=137.206 E(ELEC)=356.540 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=11.696 | | 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 666623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2337.761 E(kin)=8577.475 temperature=503.691 | | Etotal =-10915.235 grad(E)=34.573 E(BOND)=2631.860 E(ANGL)=2352.767 | | E(DIHE)=1845.930 E(IMPR)=212.008 E(VDW )=337.766 E(ELEC)=-18378.833 | | E(HARM)=0.000 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=66.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2364.771 E(kin)=8515.903 temperature=500.076 | | Etotal =-10880.674 grad(E)=34.788 E(BOND)=2636.641 E(ANGL)=2329.176 | | E(DIHE)=1856.859 E(IMPR)=211.993 E(VDW )=349.098 E(ELEC)=-18349.712 | | E(HARM)=0.000 E(CDIH)=21.747 E(NCS )=0.000 E(NOE )=63.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.803 E(kin)=46.127 temperature=2.709 | | Etotal =55.022 grad(E)=0.145 E(BOND)=45.419 E(ANGL)=33.282 | | E(DIHE)=4.326 E(IMPR)=3.599 E(VDW )=37.838 E(ELEC)=39.520 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2090.816 E(kin)=8524.113 temperature=500.558 | | Etotal =-10614.928 grad(E)=34.869 E(BOND)=2651.866 E(ANGL)=2377.113 | | E(DIHE)=1942.147 E(IMPR)=214.976 E(VDW )=526.107 E(ELEC)=-18423.757 | | E(HARM)=0.000 E(CDIH)=22.705 E(NCS )=0.000 E(NOE )=73.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=606.514 E(kin)=52.945 temperature=3.109 | | Etotal =594.551 grad(E)=0.574 E(BOND)=88.477 E(ANGL)=60.013 | | E(DIHE)=114.402 E(IMPR)=14.880 E(VDW )=139.018 E(ELEC)=350.891 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=11.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2266.224 E(kin)=8505.342 temperature=499.455 | | Etotal =-10771.566 grad(E)=35.055 E(BOND)=2674.315 E(ANGL)=2409.212 | | E(DIHE)=1847.078 E(IMPR)=210.748 E(VDW )=363.364 E(ELEC)=-18380.474 | | E(HARM)=0.000 E(CDIH)=30.364 E(NCS )=0.000 E(NOE )=73.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2318.524 E(kin)=8504.129 temperature=499.384 | | Etotal =-10822.653 grad(E)=34.824 E(BOND)=2640.665 E(ANGL)=2346.294 | | E(DIHE)=1854.174 E(IMPR)=209.318 E(VDW )=356.302 E(ELEC)=-18319.869 | | E(HARM)=0.000 E(CDIH)=19.003 E(NCS )=0.000 E(NOE )=71.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.533 E(kin)=37.365 temperature=2.194 | | Etotal =45.954 grad(E)=0.151 E(BOND)=47.768 E(ANGL)=47.777 | | E(DIHE)=9.904 E(IMPR)=5.463 E(VDW )=35.968 E(ELEC)=44.616 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=8.276 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2098.161 E(kin)=8523.468 temperature=500.520 | | Etotal =-10621.629 grad(E)=34.868 E(BOND)=2651.505 E(ANGL)=2376.118 | | E(DIHE)=1939.309 E(IMPR)=214.794 E(VDW )=520.629 E(ELEC)=-18420.406 | | E(HARM)=0.000 E(CDIH)=22.585 E(NCS )=0.000 E(NOE )=73.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=598.025 E(kin)=52.633 temperature=3.091 | | Etotal =586.091 grad(E)=0.565 E(BOND)=87.482 E(ANGL)=59.905 | | E(DIHE)=113.624 E(IMPR)=14.705 E(VDW )=140.159 E(ELEC)=345.765 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=11.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2302.048 E(kin)=8555.289 temperature=502.388 | | Etotal =-10857.337 grad(E)=34.945 E(BOND)=2676.081 E(ANGL)=2408.705 | | E(DIHE)=1820.578 E(IMPR)=194.787 E(VDW )=331.450 E(ELEC)=-18400.622 | | E(HARM)=0.000 E(CDIH)=22.425 E(NCS )=0.000 E(NOE )=89.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.166 E(kin)=8521.659 temperature=500.414 | | Etotal =-10784.825 grad(E)=34.889 E(BOND)=2650.913 E(ANGL)=2400.256 | | E(DIHE)=1832.856 E(IMPR)=204.250 E(VDW )=342.197 E(ELEC)=-18312.988 | | E(HARM)=0.000 E(CDIH)=21.457 E(NCS )=0.000 E(NOE )=76.235 | | 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)=16.818 E(kin)=54.350 temperature=3.192 | | Etotal =58.283 grad(E)=0.324 E(BOND)=43.502 E(ANGL)=37.838 | | E(DIHE)=6.655 E(IMPR)=5.706 E(VDW )=37.890 E(ELEC)=45.222 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=7.058 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2103.317 E(kin)=8523.412 temperature=500.516 | | Etotal =-10626.729 grad(E)=34.868 E(BOND)=2651.486 E(ANGL)=2376.873 | | E(DIHE)=1935.982 E(IMPR)=214.464 E(VDW )=515.053 E(ELEC)=-18417.049 | | E(HARM)=0.000 E(CDIH)=22.550 E(NCS )=0.000 E(NOE )=73.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=589.314 E(kin)=52.689 temperature=3.094 | | Etotal =577.651 grad(E)=0.559 E(BOND)=86.447 E(ANGL)=59.489 | | E(DIHE)=113.364 E(IMPR)=14.624 E(VDW )=141.560 E(ELEC)=340.926 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=11.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2196.911 E(kin)=8465.683 temperature=497.126 | | Etotal =-10662.594 grad(E)=35.392 E(BOND)=2676.912 E(ANGL)=2333.984 | | E(DIHE)=1841.366 E(IMPR)=215.426 E(VDW )=257.522 E(ELEC)=-18099.161 | | E(HARM)=0.000 E(CDIH)=36.658 E(NCS )=0.000 E(NOE )=74.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.723 E(kin)=8500.117 temperature=499.149 | | Etotal =-10825.840 grad(E)=34.866 E(BOND)=2639.245 E(ANGL)=2367.868 | | E(DIHE)=1830.650 E(IMPR)=209.134 E(VDW )=302.338 E(ELEC)=-18269.660 | | E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=74.577 | | 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)=52.298 E(kin)=58.687 temperature=3.446 | | Etotal =86.977 grad(E)=0.285 E(BOND)=45.769 E(ANGL)=52.627 | | E(DIHE)=12.856 E(IMPR)=9.334 E(VDW )=42.225 E(ELEC)=115.943 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=6.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2110.057 E(kin)=8522.706 temperature=500.475 | | Etotal =-10632.763 grad(E)=34.868 E(BOND)=2651.116 E(ANGL)=2376.600 | | E(DIHE)=1932.790 E(IMPR)=214.303 E(VDW )=508.607 E(ELEC)=-18412.583 | | E(HARM)=0.000 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=73.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=581.639 E(kin)=53.031 temperature=3.114 | | Etotal =570.056 grad(E)=0.553 E(BOND)=85.525 E(ANGL)=59.312 | | E(DIHE)=113.106 E(IMPR)=14.521 E(VDW )=144.276 E(ELEC)=337.275 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=11.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2240.002 E(kin)=8485.752 temperature=498.305 | | Etotal =-10725.754 grad(E)=35.282 E(BOND)=2628.520 E(ANGL)=2319.357 | | E(DIHE)=1847.618 E(IMPR)=199.350 E(VDW )=208.610 E(ELEC)=-18033.733 | | E(HARM)=0.000 E(CDIH)=22.640 E(NCS )=0.000 E(NOE )=81.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.630 E(kin)=8520.718 temperature=500.358 | | Etotal =-10746.348 grad(E)=34.974 E(BOND)=2646.697 E(ANGL)=2358.399 | | E(DIHE)=1848.343 E(IMPR)=199.937 E(VDW )=260.959 E(ELEC)=-18154.253 | | E(HARM)=0.000 E(CDIH)=24.053 E(NCS )=0.000 E(NOE )=69.516 | | 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)=26.017 E(kin)=50.077 temperature=2.941 | | Etotal =57.499 grad(E)=0.414 E(BOND)=54.639 E(ANGL)=43.901 | | E(DIHE)=12.500 E(IMPR)=5.906 E(VDW )=34.554 E(ELEC)=44.935 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2113.456 E(kin)=8522.647 temperature=500.472 | | Etotal =-10636.103 grad(E)=34.871 E(BOND)=2650.986 E(ANGL)=2376.065 | | E(DIHE)=1930.307 E(IMPR)=213.880 E(VDW )=501.324 E(ELEC)=-18404.985 | | E(HARM)=0.000 E(CDIH)=22.519 E(NCS )=0.000 E(NOE )=73.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=573.371 E(kin)=52.948 temperature=3.109 | | Etotal =562.024 grad(E)=0.550 E(BOND)=84.781 E(ANGL)=58.997 | | E(DIHE)=112.361 E(IMPR)=14.545 E(VDW )=148.288 E(ELEC)=335.221 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=11.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2324.864 E(kin)=8490.311 temperature=498.573 | | Etotal =-10815.175 grad(E)=34.566 E(BOND)=2602.678 E(ANGL)=2316.472 | | E(DIHE)=1831.864 E(IMPR)=212.932 E(VDW )=321.430 E(ELEC)=-18188.280 | | E(HARM)=0.000 E(CDIH)=22.768 E(NCS )=0.000 E(NOE )=64.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.215 E(kin)=8523.254 temperature=500.507 | | Etotal =-10769.468 grad(E)=34.954 E(BOND)=2651.649 E(ANGL)=2355.945 | | E(DIHE)=1860.712 E(IMPR)=204.463 E(VDW )=282.947 E(ELEC)=-18215.086 | | E(HARM)=0.000 E(CDIH)=19.761 E(NCS )=0.000 E(NOE )=70.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.961 E(kin)=54.524 temperature=3.202 | | Etotal =76.860 grad(E)=0.361 E(BOND)=54.882 E(ANGL)=44.195 | | E(DIHE)=12.604 E(IMPR)=6.796 E(VDW )=37.944 E(ELEC)=83.453 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2117.249 E(kin)=8522.665 temperature=500.473 | | Etotal =-10639.914 grad(E)=34.874 E(BOND)=2651.005 E(ANGL)=2375.490 | | E(DIHE)=1928.318 E(IMPR)=213.611 E(VDW )=495.084 E(ELEC)=-18399.559 | | E(HARM)=0.000 E(CDIH)=22.441 E(NCS )=0.000 E(NOE )=73.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=565.619 E(kin)=52.994 temperature=3.112 | | Etotal =554.535 grad(E)=0.545 E(BOND)=84.074 E(ANGL)=58.722 | | E(DIHE)=111.370 E(IMPR)=14.467 E(VDW )=150.751 E(ELEC)=332.208 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=11.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2350.122 E(kin)=8543.064 temperature=501.671 | | Etotal =-10893.187 grad(E)=34.178 E(BOND)=2575.311 E(ANGL)=2369.774 | | E(DIHE)=1842.162 E(IMPR)=192.231 E(VDW )=340.657 E(ELEC)=-18292.395 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=62.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.945 E(kin)=8517.687 temperature=500.180 | | Etotal =-10827.632 grad(E)=34.880 E(BOND)=2643.130 E(ANGL)=2372.596 | | E(DIHE)=1837.712 E(IMPR)=191.315 E(VDW )=344.879 E(ELEC)=-18312.749 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=74.636 | | 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)=51.636 E(kin)=63.064 temperature=3.703 | | Etotal =81.070 grad(E)=0.436 E(BOND)=46.691 E(ANGL)=43.080 | | E(DIHE)=8.794 E(IMPR)=7.198 E(VDW )=32.552 E(ELEC)=73.239 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=8.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2122.602 E(kin)=8522.526 temperature=500.464 | | Etotal =-10645.128 grad(E)=34.874 E(BOND)=2650.786 E(ANGL)=2375.409 | | E(DIHE)=1925.801 E(IMPR)=212.992 E(VDW )=490.912 E(ELEC)=-18397.148 | | E(HARM)=0.000 E(CDIH)=22.396 E(NCS )=0.000 E(NOE )=73.723 | | 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 1800 steps ----------------------- | E(kin)+E(total)=558.673 E(kin)=53.305 temperature=3.130 | | Etotal =547.815 grad(E)=0.543 E(BOND)=83.273 E(ANGL)=58.346 | | E(DIHE)=110.827 E(IMPR)=14.777 E(VDW )=150.776 E(ELEC)=328.099 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=11.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2386.203 E(kin)=8576.301 temperature=503.622 | | Etotal =-10962.504 grad(E)=34.700 E(BOND)=2620.745 E(ANGL)=2368.400 | | E(DIHE)=1839.231 E(IMPR)=194.744 E(VDW )=283.745 E(ELEC)=-18368.089 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=81.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2365.006 E(kin)=8522.233 temperature=500.447 | | Etotal =-10887.238 grad(E)=34.827 E(BOND)=2638.741 E(ANGL)=2378.417 | | E(DIHE)=1832.267 E(IMPR)=195.874 E(VDW )=306.620 E(ELEC)=-18334.874 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=76.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.765 E(kin)=53.797 temperature=3.159 | | Etotal =60.630 grad(E)=0.384 E(BOND)=50.032 E(ANGL)=51.417 | | E(DIHE)=10.121 E(IMPR)=3.123 E(VDW )=22.084 E(ELEC)=36.878 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=12.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2129.153 E(kin)=8522.518 temperature=500.464 | | Etotal =-10651.672 grad(E)=34.872 E(BOND)=2650.460 E(ANGL)=2375.491 | | E(DIHE)=1923.273 E(IMPR)=212.529 E(VDW )=485.931 E(ELEC)=-18395.465 | | E(HARM)=0.000 E(CDIH)=22.323 E(NCS )=0.000 E(NOE )=73.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=552.492 E(kin)=53.319 temperature=3.131 | | Etotal =541.877 grad(E)=0.539 E(BOND)=82.574 E(ANGL)=58.171 | | E(DIHE)=110.379 E(IMPR)=14.847 E(VDW )=151.740 E(ELEC)=323.849 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=11.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2289.341 E(kin)=8555.741 temperature=502.415 | | Etotal =-10845.082 grad(E)=35.049 E(BOND)=2649.641 E(ANGL)=2354.144 | | E(DIHE)=1840.558 E(IMPR)=197.719 E(VDW )=235.746 E(ELEC)=-18208.967 | | E(HARM)=0.000 E(CDIH)=32.391 E(NCS )=0.000 E(NOE )=53.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.131 E(kin)=8503.028 temperature=499.319 | | Etotal =-10847.158 grad(E)=34.915 E(BOND)=2639.273 E(ANGL)=2364.278 | | E(DIHE)=1845.028 E(IMPR)=194.405 E(VDW )=233.617 E(ELEC)=-18216.072 | | E(HARM)=0.000 E(CDIH)=19.304 E(NCS )=0.000 E(NOE )=73.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.398 E(kin)=49.210 temperature=2.890 | | Etotal =67.512 grad(E)=0.269 E(BOND)=38.019 E(ANGL)=45.948 | | E(DIHE)=6.416 E(IMPR)=5.604 E(VDW )=36.949 E(ELEC)=47.453 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2134.811 E(kin)=8522.005 temperature=500.434 | | Etotal =-10656.816 grad(E)=34.874 E(BOND)=2650.166 E(ANGL)=2375.196 | | E(DIHE)=1921.214 E(IMPR)=212.052 E(VDW )=479.291 E(ELEC)=-18390.744 | | E(HARM)=0.000 E(CDIH)=22.244 E(NCS )=0.000 E(NOE )=73.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=546.322 E(kin)=53.306 temperature=3.130 | | Etotal =535.727 grad(E)=0.534 E(BOND)=81.733 E(ANGL)=57.911 | | E(DIHE)=109.639 E(IMPR)=14.962 E(VDW )=155.198 E(ELEC)=320.940 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=11.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2387.830 E(kin)=8491.529 temperature=498.644 | | Etotal =-10879.360 grad(E)=34.820 E(BOND)=2633.180 E(ANGL)=2412.071 | | E(DIHE)=1843.021 E(IMPR)=215.917 E(VDW )=422.162 E(ELEC)=-18492.169 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=72.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.624 E(kin)=8523.283 temperature=500.509 | | Etotal =-10911.907 grad(E)=34.910 E(BOND)=2645.134 E(ANGL)=2392.579 | | E(DIHE)=1828.911 E(IMPR)=205.676 E(VDW )=357.740 E(ELEC)=-18433.027 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=70.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.797 E(kin)=56.061 temperature=3.292 | | Etotal =68.116 grad(E)=0.215 E(BOND)=51.699 E(ANGL)=39.598 | | E(DIHE)=6.086 E(IMPR)=5.574 E(VDW )=48.189 E(ELEC)=84.629 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=6.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2141.319 E(kin)=8522.038 temperature=500.436 | | Etotal =-10663.357 grad(E)=34.875 E(BOND)=2650.037 E(ANGL)=2375.641 | | E(DIHE)=1918.847 E(IMPR)=211.889 E(VDW )=476.175 E(ELEC)=-18391.828 | | E(HARM)=0.000 E(CDIH)=22.195 E(NCS )=0.000 E(NOE )=73.687 | | 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 1950 steps ----------------------- | E(kin)+E(total)=540.837 E(kin)=53.379 temperature=3.135 | | Etotal =530.461 grad(E)=0.528 E(BOND)=81.106 E(ANGL)=57.579 | | E(DIHE)=109.208 E(IMPR)=14.830 E(VDW )=154.588 E(ELEC)=317.159 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=11.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2347.207 E(kin)=8370.547 temperature=491.540 | | Etotal =-10717.755 grad(E)=35.323 E(BOND)=2684.140 E(ANGL)=2409.904 | | E(DIHE)=1872.894 E(IMPR)=209.642 E(VDW )=310.935 E(ELEC)=-18311.880 | | E(HARM)=0.000 E(CDIH)=26.539 E(NCS )=0.000 E(NOE )=80.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.939 E(kin)=8507.875 temperature=499.604 | | Etotal =-10941.814 grad(E)=34.930 E(BOND)=2647.921 E(ANGL)=2340.865 | | E(DIHE)=1863.775 E(IMPR)=203.538 E(VDW )=364.399 E(ELEC)=-18451.221 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=69.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.135 E(kin)=54.393 temperature=3.194 | | Etotal =71.237 grad(E)=0.194 E(BOND)=48.404 E(ANGL)=32.511 | | E(DIHE)=14.095 E(IMPR)=6.455 E(VDW )=44.235 E(ELEC)=65.879 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2148.634 E(kin)=8521.684 temperature=500.415 | | Etotal =-10670.318 grad(E)=34.876 E(BOND)=2649.984 E(ANGL)=2374.772 | | E(DIHE)=1917.471 E(IMPR)=211.680 E(VDW )=473.380 E(ELEC)=-18393.313 | | E(HARM)=0.000 E(CDIH)=22.122 E(NCS )=0.000 E(NOE )=73.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=536.020 E(kin)=53.450 temperature=3.139 | | Etotal =525.710 grad(E)=0.522 E(BOND)=80.451 E(ANGL)=57.345 | | E(DIHE)=108.199 E(IMPR)=14.737 E(VDW )=153.797 E(ELEC)=313.479 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=11.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5713 SELRPN: 0 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.02029 0.01452 -0.01776 ang. mom. [amu A/ps] :-165138.42870 -87518.09582 -70317.79686 kin. ener. [Kcal/mol] : 0.32022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 14801 exclusions, 5050 interactions(1-4) and 9751 GB exclusions NBONDS: found 661098 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)=-909.643 E(kin)=8464.255 temperature=497.043 | | Etotal =-9373.897 grad(E)=34.792 E(BOND)=2630.661 E(ANGL)=2474.787 | | E(DIHE)=3121.490 E(IMPR)=293.499 E(VDW )=310.935 E(ELEC)=-18311.880 | | E(HARM)=0.000 E(CDIH)=26.539 E(NCS )=0.000 E(NOE )=80.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1054.198 E(kin)=8560.097 temperature=502.671 | | Etotal =-9614.294 grad(E)=35.305 E(BOND)=2654.419 E(ANGL)=2424.184 | | E(DIHE)=2899.776 E(IMPR)=253.301 E(VDW )=334.041 E(ELEC)=-18293.116 | | E(HARM)=0.000 E(CDIH)=23.910 E(NCS )=0.000 E(NOE )=89.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-979.561 E(kin)=8536.139 temperature=501.264 | | Etotal =-9515.700 grad(E)=35.215 E(BOND)=2704.353 E(ANGL)=2446.695 | | E(DIHE)=2984.555 E(IMPR)=256.336 E(VDW )=297.931 E(ELEC)=-18305.269 | | E(HARM)=0.000 E(CDIH)=21.768 E(NCS )=0.000 E(NOE )=77.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.142 E(kin)=58.648 temperature=3.444 | | Etotal =100.719 grad(E)=0.219 E(BOND)=44.383 E(ANGL)=41.955 | | E(DIHE)=61.003 E(IMPR)=12.807 E(VDW )=26.935 E(ELEC)=29.176 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=10.868 | | 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 659311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1165.844 E(kin)=8476.497 temperature=497.761 | | Etotal =-9642.341 grad(E)=35.626 E(BOND)=2667.456 E(ANGL)=2391.536 | | E(DIHE)=2942.856 E(IMPR)=224.287 E(VDW )=255.393 E(ELEC)=-18216.138 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=73.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1134.050 E(kin)=8528.142 temperature=500.794 | | Etotal =-9662.192 grad(E)=35.070 E(BOND)=2685.309 E(ANGL)=2367.811 | | E(DIHE)=2919.054 E(IMPR)=241.756 E(VDW )=323.395 E(ELEC)=-18305.496 | | E(HARM)=0.000 E(CDIH)=19.681 E(NCS )=0.000 E(NOE )=86.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.067 E(kin)=55.273 temperature=3.246 | | Etotal =61.150 grad(E)=0.258 E(BOND)=47.402 E(ANGL)=31.738 | | E(DIHE)=13.296 E(IMPR)=9.966 E(VDW )=24.093 E(ELEC)=37.464 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=9.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1056.805 E(kin)=8532.141 temperature=501.029 | | Etotal =-9588.946 grad(E)=35.142 E(BOND)=2694.831 E(ANGL)=2407.253 | | E(DIHE)=2951.804 E(IMPR)=249.046 E(VDW )=310.663 E(ELEC)=-18305.383 | | E(HARM)=0.000 E(CDIH)=20.724 E(NCS )=0.000 E(NOE )=82.115 | | 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 100 steps ----------------------- | E(kin)+E(total)=102.599 E(kin)=57.125 temperature=3.355 | | Etotal =110.936 grad(E)=0.250 E(BOND)=46.894 E(ANGL)=54.217 | | E(DIHE)=54.970 E(IMPR)=13.594 E(VDW )=28.550 E(ELEC)=33.577 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=11.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1300.282 E(kin)=8493.119 temperature=498.738 | | Etotal =-9793.401 grad(E)=35.388 E(BOND)=2645.790 E(ANGL)=2426.598 | | E(DIHE)=2928.361 E(IMPR)=230.646 E(VDW )=288.632 E(ELEC)=-18406.524 | | E(HARM)=0.000 E(CDIH)=25.079 E(NCS )=0.000 E(NOE )=68.016 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1197.156 E(kin)=8531.079 temperature=500.967 | | Etotal =-9728.235 grad(E)=35.025 E(BOND)=2671.744 E(ANGL)=2396.114 | | E(DIHE)=2922.353 E(IMPR)=233.473 E(VDW )=278.727 E(ELEC)=-18325.058 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=73.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.209 E(kin)=55.149 temperature=3.238 | | Etotal =72.269 grad(E)=0.315 E(BOND)=40.354 E(ANGL)=47.685 | | E(DIHE)=12.536 E(IMPR)=11.371 E(VDW )=26.292 E(ELEC)=82.896 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1103.589 E(kin)=8531.787 temperature=501.008 | | Etotal =-9635.376 grad(E)=35.103 E(BOND)=2687.135 E(ANGL)=2403.540 | | E(DIHE)=2941.987 E(IMPR)=243.855 E(VDW )=300.018 E(ELEC)=-18311.941 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=79.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.456 E(kin)=56.476 temperature=3.316 | | Etotal =119.402 grad(E)=0.279 E(BOND)=46.123 E(ANGL)=52.394 | | E(DIHE)=47.535 E(IMPR)=14.839 E(VDW )=31.630 E(ELEC)=55.931 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=10.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1226.790 E(kin)=8490.522 temperature=498.585 | | Etotal =-9717.311 grad(E)=35.055 E(BOND)=2610.949 E(ANGL)=2464.995 | | E(DIHE)=2887.070 E(IMPR)=230.924 E(VDW )=335.951 E(ELEC)=-18351.804 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=85.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1339.643 E(kin)=8503.067 temperature=499.322 | | Etotal =-9842.710 grad(E)=34.984 E(BOND)=2672.977 E(ANGL)=2374.340 | | E(DIHE)=2909.660 E(IMPR)=222.608 E(VDW )=397.471 E(ELEC)=-18520.781 | | E(HARM)=0.000 E(CDIH)=19.646 E(NCS )=0.000 E(NOE )=81.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.451 E(kin)=52.072 temperature=3.058 | | Etotal =79.278 grad(E)=0.205 E(BOND)=46.460 E(ANGL)=32.410 | | E(DIHE)=12.622 E(IMPR)=8.554 E(VDW )=52.060 E(ELEC)=88.909 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=8.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1162.603 E(kin)=8524.607 temperature=500.587 | | Etotal =-9687.209 grad(E)=35.074 E(BOND)=2683.596 E(ANGL)=2396.240 | | E(DIHE)=2933.905 E(IMPR)=238.543 E(VDW )=324.381 E(ELEC)=-18364.151 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=79.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.001 E(kin)=56.787 temperature=3.335 | | Etotal =142.562 grad(E)=0.268 E(BOND)=46.612 E(ANGL)=49.813 | | E(DIHE)=43.937 E(IMPR)=16.373 E(VDW )=56.645 E(ELEC)=111.804 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=10.378 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.04474 0.05861 0.04564 ang. mom. [amu A/ps] :-114144.37015 210457.53640 296682.37725 kin. ener. [Kcal/mol] : 2.56672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-1492.999 E(kin)=8112.701 temperature=476.399 | | Etotal =-9605.701 grad(E)=34.579 E(BOND)=2562.660 E(ANGL)=2532.525 | | E(DIHE)=2887.070 E(IMPR)=323.293 E(VDW )=335.951 E(ELEC)=-18351.804 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=85.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2056.844 E(kin)=8108.589 temperature=476.157 | | Etotal =-10165.433 grad(E)=34.784 E(BOND)=2575.510 E(ANGL)=2270.142 | | E(DIHE)=2881.920 E(IMPR)=274.772 E(VDW )=317.009 E(ELEC)=-18580.928 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=79.860 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1883.250 E(kin)=8160.631 temperature=479.213 | | Etotal =-10043.881 grad(E)=34.604 E(BOND)=2614.299 E(ANGL)=2289.846 | | E(DIHE)=2902.798 E(IMPR)=279.501 E(VDW )=339.043 E(ELEC)=-18559.229 | | E(HARM)=0.000 E(CDIH)=17.265 E(NCS )=0.000 E(NOE )=72.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.703 E(kin)=84.806 temperature=4.980 | | Etotal =168.732 grad(E)=0.561 E(BOND)=53.578 E(ANGL)=68.169 | | E(DIHE)=6.379 E(IMPR)=11.383 E(VDW )=17.957 E(ELEC)=89.289 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2007.401 E(kin)=7975.524 temperature=468.343 | | Etotal =-9982.925 grad(E)=35.362 E(BOND)=2626.304 E(ANGL)=2402.114 | | E(DIHE)=2881.394 E(IMPR)=267.610 E(VDW )=293.170 E(ELEC)=-18558.547 | | E(HARM)=0.000 E(CDIH)=27.755 E(NCS )=0.000 E(NOE )=77.276 | | 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)=-2042.565 E(kin)=8080.832 temperature=474.527 | | Etotal =-10123.398 grad(E)=34.455 E(BOND)=2597.056 E(ANGL)=2272.120 | | E(DIHE)=2903.119 E(IMPR)=267.007 E(VDW )=356.833 E(ELEC)=-18609.846 | | E(HARM)=0.000 E(CDIH)=19.916 E(NCS )=0.000 E(NOE )=70.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.135 E(kin)=56.663 temperature=3.327 | | Etotal =66.566 grad(E)=0.496 E(BOND)=43.079 E(ANGL)=55.052 | | E(DIHE)=13.074 E(IMPR)=7.397 E(VDW )=42.949 E(ELEC)=65.703 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=7.923 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1962.907 E(kin)=8120.732 temperature=476.870 | | Etotal =-10083.639 grad(E)=34.530 E(BOND)=2605.677 E(ANGL)=2280.983 | | E(DIHE)=2902.958 E(IMPR)=273.254 E(VDW )=347.938 E(ELEC)=-18584.538 | | E(HARM)=0.000 E(CDIH)=18.591 E(NCS )=0.000 E(NOE )=71.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.738 E(kin)=82.422 temperature=4.840 | | Etotal =134.282 grad(E)=0.534 E(BOND)=49.371 E(ANGL)=62.589 | | E(DIHE)=10.288 E(IMPR)=11.453 E(VDW )=34.098 E(ELEC)=82.372 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=8.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2070.828 E(kin)=8057.377 temperature=473.150 | | Etotal =-10128.204 grad(E)=34.699 E(BOND)=2581.544 E(ANGL)=2221.312 | | E(DIHE)=2882.077 E(IMPR)=255.506 E(VDW )=282.778 E(ELEC)=-18465.576 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=98.542 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2053.923 E(kin)=8097.462 temperature=475.504 | | Etotal =-10151.384 grad(E)=34.473 E(BOND)=2602.238 E(ANGL)=2233.794 | | E(DIHE)=2891.811 E(IMPR)=257.678 E(VDW )=304.450 E(ELEC)=-18540.028 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=80.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.680 E(kin)=60.394 temperature=3.547 | | Etotal =66.857 grad(E)=0.523 E(BOND)=55.241 E(ANGL)=57.587 | | E(DIHE)=10.456 E(IMPR)=4.987 E(VDW )=21.487 E(ELEC)=38.134 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=11.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1993.246 E(kin)=8112.975 temperature=476.415 | | Etotal =-10106.221 grad(E)=34.511 E(BOND)=2604.531 E(ANGL)=2265.254 | | E(DIHE)=2899.242 E(IMPR)=268.062 E(VDW )=333.442 E(ELEC)=-18569.701 | | E(HARM)=0.000 E(CDIH)=18.477 E(NCS )=0.000 E(NOE )=74.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.934 E(kin)=76.584 temperature=4.497 | | Etotal =120.544 grad(E)=0.531 E(BOND)=51.428 E(ANGL)=64.899 | | E(DIHE)=11.602 E(IMPR)=12.233 E(VDW )=36.733 E(ELEC)=73.813 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=10.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1975.662 E(kin)=8124.497 temperature=477.091 | | Etotal =-10100.159 grad(E)=34.830 E(BOND)=2609.720 E(ANGL)=2252.550 | | E(DIHE)=2933.798 E(IMPR)=280.731 E(VDW )=451.982 E(ELEC)=-18707.474 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=60.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.321 E(kin)=8079.946 temperature=474.475 | | Etotal =-10086.267 grad(E)=34.589 E(BOND)=2616.321 E(ANGL)=2225.629 | | E(DIHE)=2909.022 E(IMPR)=268.688 E(VDW )=338.470 E(ELEC)=-18529.312 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=69.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.817 E(kin)=42.935 temperature=2.521 | | Etotal =61.331 grad(E)=0.234 E(BOND)=48.693 E(ANGL)=46.020 | | E(DIHE)=24.507 E(IMPR)=8.766 E(VDW )=67.447 E(ELEC)=92.325 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=10.542 | | 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)=-1996.515 E(kin)=8104.718 temperature=475.930 | | Etotal =-10101.232 grad(E)=34.530 E(BOND)=2607.479 E(ANGL)=2255.347 | | E(DIHE)=2901.687 E(IMPR)=268.218 E(VDW )=334.699 E(ELEC)=-18559.604 | | E(HARM)=0.000 E(CDIH)=17.719 E(NCS )=0.000 E(NOE )=73.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.104 E(kin)=71.163 temperature=4.179 | | Etotal =109.147 grad(E)=0.476 E(BOND)=51.014 E(ANGL)=63.109 | | E(DIHE)=16.402 E(IMPR)=11.468 E(VDW )=46.411 E(ELEC)=80.766 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.02061 -0.04839 0.00554 ang. mom. [amu A/ps] :-170237.43128 60058.84646 -80424.48325 kin. ener. [Kcal/mol] : 0.95497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-2227.610 E(kin)=7748.714 temperature=455.024 | | Etotal =-9976.325 grad(E)=34.383 E(BOND)=2561.542 E(ANGL)=2312.270 | | E(DIHE)=2933.798 E(IMPR)=393.024 E(VDW )=451.982 E(ELEC)=-18707.474 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=60.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2867.527 E(kin)=7705.130 temperature=452.465 | | Etotal =-10572.656 grad(E)=33.673 E(BOND)=2432.462 E(ANGL)=2122.853 | | E(DIHE)=2897.332 E(IMPR)=261.776 E(VDW )=262.895 E(ELEC)=-18628.654 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=63.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2616.290 E(kin)=7740.415 temperature=454.537 | | Etotal =-10356.704 grad(E)=34.052 E(BOND)=2500.224 E(ANGL)=2203.255 | | E(DIHE)=2910.014 E(IMPR)=307.210 E(VDW )=288.355 E(ELEC)=-18650.028 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=67.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.456 E(kin)=51.341 temperature=3.015 | | Etotal =171.217 grad(E)=0.246 E(BOND)=42.156 E(ANGL)=61.791 | | E(DIHE)=24.479 E(IMPR)=26.209 E(VDW )=74.927 E(ELEC)=52.549 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2912.149 E(kin)=7582.874 temperature=445.286 | | Etotal =-10495.023 grad(E)=33.864 E(BOND)=2505.574 E(ANGL)=2168.335 | | E(DIHE)=2853.173 E(IMPR)=294.821 E(VDW )=336.480 E(ELEC)=-18739.499 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=78.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.201 E(kin)=7666.642 temperature=450.205 | | Etotal =-10553.843 grad(E)=33.738 E(BOND)=2472.984 E(ANGL)=2139.838 | | E(DIHE)=2886.648 E(IMPR)=281.301 E(VDW )=292.652 E(ELEC)=-18720.028 | | E(HARM)=0.000 E(CDIH)=19.153 E(NCS )=0.000 E(NOE )=73.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.826 E(kin)=53.271 temperature=3.128 | | Etotal =66.868 grad(E)=0.203 E(BOND)=39.726 E(ANGL)=38.333 | | E(DIHE)=15.945 E(IMPR)=7.283 E(VDW )=14.502 E(ELEC)=34.130 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=4.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2751.745 E(kin)=7703.529 temperature=452.371 | | Etotal =-10455.274 grad(E)=33.895 E(BOND)=2486.604 E(ANGL)=2171.546 | | E(DIHE)=2898.331 E(IMPR)=294.255 E(VDW )=290.504 E(ELEC)=-18685.028 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=70.659 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.830 E(kin)=64.012 temperature=3.759 | | Etotal =163.123 grad(E)=0.275 E(BOND)=43.164 E(ANGL)=60.409 | | E(DIHE)=23.732 E(IMPR)=23.190 E(VDW )=54.007 E(ELEC)=56.464 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2834.498 E(kin)=7721.387 temperature=453.420 | | Etotal =-10555.886 grad(E)=33.541 E(BOND)=2390.628 E(ANGL)=2216.725 | | E(DIHE)=2861.736 E(IMPR)=320.946 E(VDW )=378.172 E(ELEC)=-18811.708 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=70.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.162 E(kin)=7656.117 temperature=449.587 | | Etotal =-10525.280 grad(E)=33.808 E(BOND)=2485.620 E(ANGL)=2164.219 | | E(DIHE)=2860.717 E(IMPR)=316.323 E(VDW )=384.184 E(ELEC)=-18825.005 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=70.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.829 E(kin)=41.953 temperature=2.464 | | Etotal =43.560 grad(E)=0.243 E(BOND)=43.467 E(ANGL)=36.066 | | E(DIHE)=7.368 E(IMPR)=9.229 E(VDW )=19.254 E(ELEC)=31.487 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=8.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2790.884 E(kin)=7687.725 temperature=451.443 | | Etotal =-10478.609 grad(E)=33.866 E(BOND)=2486.276 E(ANGL)=2169.104 | | E(DIHE)=2885.793 E(IMPR)=301.611 E(VDW )=321.730 E(ELEC)=-18731.687 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=70.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.253 E(kin)=61.789 temperature=3.628 | | Etotal =139.503 grad(E)=0.268 E(BOND)=43.268 E(ANGL)=53.650 | | E(DIHE)=26.608 E(IMPR)=22.252 E(VDW )=63.390 E(ELEC)=82.523 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2971.171 E(kin)=7704.609 temperature=452.434 | | Etotal =-10675.780 grad(E)=33.573 E(BOND)=2486.910 E(ANGL)=2122.794 | | E(DIHE)=2888.724 E(IMPR)=294.680 E(VDW )=349.558 E(ELEC)=-18899.316 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=68.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2891.388 E(kin)=7680.736 temperature=451.032 | | Etotal =-10572.123 grad(E)=33.820 E(BOND)=2478.544 E(ANGL)=2167.745 | | E(DIHE)=2890.824 E(IMPR)=316.746 E(VDW )=342.477 E(ELEC)=-18852.966 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=66.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.756 E(kin)=49.656 temperature=2.916 | | Etotal =68.847 grad(E)=0.289 E(BOND)=36.708 E(ANGL)=38.141 | | E(DIHE)=12.958 E(IMPR)=10.486 E(VDW )=18.620 E(ELEC)=41.290 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=4.708 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2816.010 E(kin)=7685.978 temperature=451.340 | | Etotal =-10501.988 grad(E)=33.855 E(BOND)=2484.343 E(ANGL)=2168.764 | | E(DIHE)=2887.051 E(IMPR)=305.395 E(VDW )=326.917 E(ELEC)=-18762.007 | | E(HARM)=0.000 E(CDIH)=17.839 E(NCS )=0.000 E(NOE )=69.711 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.211 E(kin)=59.067 temperature=3.469 | | Etotal =131.986 grad(E)=0.274 E(BOND)=41.859 E(ANGL)=50.227 | | E(DIHE)=24.036 E(IMPR)=21.019 E(VDW )=56.401 E(ELEC)=91.058 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=6.283 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.01424 -0.01001 0.06289 ang. mom. [amu A/ps] : 94480.76581-169093.53694 -26401.77180 kin. ener. [Kcal/mol] : 1.45355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-3317.030 E(kin)=7230.351 temperature=424.585 | | Etotal =-10547.381 grad(E)=33.221 E(BOND)=2439.854 E(ANGL)=2180.378 | | E(DIHE)=2888.724 E(IMPR)=412.552 E(VDW )=349.558 E(ELEC)=-18899.316 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=68.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3698.298 E(kin)=7213.444 temperature=423.592 | | Etotal =-10911.742 grad(E)=32.933 E(BOND)=2375.743 E(ANGL)=2054.970 | | E(DIHE)=2873.130 E(IMPR)=341.025 E(VDW )=362.085 E(ELEC)=-19004.501 | | E(HARM)=0.000 E(CDIH)=17.474 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3569.238 E(kin)=7283.959 temperature=427.733 | | Etotal =-10853.198 grad(E)=32.990 E(BOND)=2394.977 E(ANGL)=2063.868 | | E(DIHE)=2890.038 E(IMPR)=345.977 E(VDW )=327.857 E(ELEC)=-18963.779 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=70.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.418 E(kin)=65.405 temperature=3.841 | | Etotal =131.761 grad(E)=0.354 E(BOND)=50.864 E(ANGL)=39.179 | | E(DIHE)=8.698 E(IMPR)=22.027 E(VDW )=49.175 E(ELEC)=28.007 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3788.379 E(kin)=7285.278 temperature=427.810 | | Etotal =-11073.658 grad(E)=32.864 E(BOND)=2391.304 E(ANGL)=2047.269 | | E(DIHE)=2859.912 E(IMPR)=319.507 E(VDW )=369.485 E(ELEC)=-19137.802 | | E(HARM)=0.000 E(CDIH)=20.449 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3759.530 E(kin)=7250.887 temperature=425.791 | | Etotal =-11010.417 grad(E)=32.760 E(BOND)=2362.922 E(ANGL)=2036.230 | | E(DIHE)=2880.340 E(IMPR)=331.938 E(VDW )=381.539 E(ELEC)=-19084.282 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=65.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.979 E(kin)=40.585 temperature=2.383 | | Etotal =51.452 grad(E)=0.176 E(BOND)=40.536 E(ANGL)=31.837 | | E(DIHE)=8.573 E(IMPR)=11.111 E(VDW )=19.027 E(ELEC)=28.684 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=7.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3664.384 E(kin)=7267.423 temperature=426.762 | | Etotal =-10931.808 grad(E)=32.875 E(BOND)=2378.950 E(ANGL)=2050.049 | | E(DIHE)=2885.189 E(IMPR)=338.957 E(VDW )=354.698 E(ELEC)=-19024.031 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=67.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.045 E(kin)=56.885 temperature=3.340 | | Etotal =127.215 grad(E)=0.302 E(BOND)=48.704 E(ANGL)=38.279 | | E(DIHE)=9.904 E(IMPR)=18.804 E(VDW )=45.941 E(ELEC)=66.587 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3901.540 E(kin)=7268.469 temperature=426.823 | | Etotal =-11170.009 grad(E)=32.608 E(BOND)=2311.578 E(ANGL)=2046.827 | | E(DIHE)=2877.179 E(IMPR)=300.431 E(VDW )=389.453 E(ELEC)=-19182.818 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=67.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3900.836 E(kin)=7250.102 temperature=425.744 | | Etotal =-11150.938 grad(E)=32.623 E(BOND)=2369.892 E(ANGL)=2012.937 | | E(DIHE)=2871.714 E(IMPR)=313.554 E(VDW )=457.875 E(ELEC)=-19269.181 | | E(HARM)=0.000 E(CDIH)=18.826 E(NCS )=0.000 E(NOE )=73.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.216 E(kin)=45.723 temperature=2.685 | | Etotal =49.550 grad(E)=0.142 E(BOND)=32.692 E(ANGL)=28.772 | | E(DIHE)=7.253 E(IMPR)=7.441 E(VDW )=45.472 E(ELEC)=62.871 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3743.202 E(kin)=7261.649 temperature=426.423 | | Etotal =-11004.851 grad(E)=32.791 E(BOND)=2375.930 E(ANGL)=2037.679 | | E(DIHE)=2880.697 E(IMPR)=330.489 E(VDW )=389.090 E(ELEC)=-19105.748 | | E(HARM)=0.000 E(CDIH)=17.234 E(NCS )=0.000 E(NOE )=69.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.963 E(kin)=54.045 temperature=3.174 | | Etotal =149.259 grad(E)=0.286 E(BOND)=44.225 E(ANGL)=39.482 | | E(DIHE)=11.103 E(IMPR)=19.940 E(VDW )=66.797 E(ELEC)=132.773 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4024.083 E(kin)=7209.205 temperature=423.343 | | Etotal =-11233.288 grad(E)=32.775 E(BOND)=2272.391 E(ANGL)=1993.713 | | E(DIHE)=2893.914 E(IMPR)=324.145 E(VDW )=531.400 E(ELEC)=-19323.435 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=61.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3987.639 E(kin)=7252.905 temperature=425.909 | | Etotal =-11240.544 grad(E)=32.507 E(BOND)=2364.066 E(ANGL)=1980.585 | | E(DIHE)=2877.661 E(IMPR)=313.782 E(VDW )=478.892 E(ELEC)=-19333.811 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=63.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.829 E(kin)=54.109 temperature=3.177 | | Etotal =71.953 grad(E)=0.224 E(BOND)=48.509 E(ANGL)=34.139 | | E(DIHE)=10.191 E(IMPR)=9.174 E(VDW )=34.310 E(ELEC)=82.326 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3804.311 E(kin)=7259.463 temperature=426.294 | | Etotal =-11063.774 grad(E)=32.720 E(BOND)=2372.964 E(ANGL)=2023.405 | | E(DIHE)=2879.938 E(IMPR)=326.313 E(VDW )=411.541 E(ELEC)=-19162.763 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=68.291 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.846 E(kin)=54.193 temperature=3.182 | | Etotal =168.579 grad(E)=0.298 E(BOND)=45.624 E(ANGL)=45.516 | | E(DIHE)=10.961 E(IMPR)=19.276 E(VDW )=71.783 E(ELEC)=157.062 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=7.840 | | 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] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.00942 0.05092 -0.06330 ang. mom. [amu A/ps] : 70083.99062 -92537.45112 283084.51439 kin. ener. [Kcal/mol] : 2.28313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-4319.568 E(kin)=6770.797 temperature=397.598 | | Etotal =-11090.365 grad(E)=32.527 E(BOND)=2231.338 E(ANGL)=2048.031 | | E(DIHE)=2893.914 E(IMPR)=453.803 E(VDW )=531.400 E(ELEC)=-19323.435 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=61.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4800.689 E(kin)=6883.260 temperature=404.203 | | Etotal =-11683.948 grad(E)=31.617 E(BOND)=2194.324 E(ANGL)=1946.383 | | E(DIHE)=2859.935 E(IMPR)=312.012 E(VDW )=432.421 E(ELEC)=-19516.188 | | E(HARM)=0.000 E(CDIH)=15.056 E(NCS )=0.000 E(NOE )=72.108 | | 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)=-4564.845 E(kin)=6873.126 temperature=403.607 | | Etotal =-11437.972 grad(E)=31.807 E(BOND)=2290.925 E(ANGL)=1947.089 | | E(DIHE)=2884.974 E(IMPR)=359.058 E(VDW )=462.759 E(ELEC)=-19464.997 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=66.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.531 E(kin)=51.836 temperature=3.044 | | Etotal =173.071 grad(E)=0.392 E(BOND)=45.804 E(ANGL)=34.686 | | E(DIHE)=14.190 E(IMPR)=32.557 E(VDW )=37.920 E(ELEC)=59.064 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4900.049 E(kin)=6807.901 temperature=399.777 | | Etotal =-11707.951 grad(E)=31.538 E(BOND)=2283.421 E(ANGL)=1857.722 | | E(DIHE)=2889.674 E(IMPR)=339.245 E(VDW )=490.671 E(ELEC)=-19646.591 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=69.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4861.931 E(kin)=6822.153 temperature=400.614 | | Etotal =-11684.084 grad(E)=31.462 E(BOND)=2252.249 E(ANGL)=1896.967 | | E(DIHE)=2883.051 E(IMPR)=320.462 E(VDW )=464.644 E(ELEC)=-19587.894 | | E(HARM)=0.000 E(CDIH)=20.932 E(NCS )=0.000 E(NOE )=65.505 | | 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)=43.769 E(kin)=44.449 temperature=2.610 | | Etotal =60.370 grad(E)=0.252 E(BOND)=26.705 E(ANGL)=39.478 | | E(DIHE)=12.908 E(IMPR)=10.873 E(VDW )=25.341 E(ELEC)=55.502 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4713.388 E(kin)=6847.640 temperature=402.111 | | Etotal =-11561.028 grad(E)=31.634 E(BOND)=2271.587 E(ANGL)=1922.028 | | E(DIHE)=2884.012 E(IMPR)=339.760 E(VDW )=463.702 E(ELEC)=-19526.445 | | E(HARM)=0.000 E(CDIH)=18.385 E(NCS )=0.000 E(NOE )=65.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.065 E(kin)=54.598 temperature=3.206 | | Etotal =178.723 grad(E)=0.372 E(BOND)=42.185 E(ANGL)=44.820 | | E(DIHE)=13.598 E(IMPR)=31.008 E(VDW )=32.264 E(ELEC)=84.026 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4872.339 E(kin)=6854.064 temperature=402.488 | | Etotal =-11726.403 grad(E)=30.783 E(BOND)=2260.437 E(ANGL)=1870.101 | | E(DIHE)=2889.535 E(IMPR)=330.137 E(VDW )=566.566 E(ELEC)=-19725.478 | | E(HARM)=0.000 E(CDIH)=12.753 E(NCS )=0.000 E(NOE )=69.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4899.578 E(kin)=6806.962 temperature=399.722 | | Etotal =-11706.540 grad(E)=31.385 E(BOND)=2244.632 E(ANGL)=1879.336 | | E(DIHE)=2883.037 E(IMPR)=335.828 E(VDW )=557.915 E(ELEC)=-19691.101 | | E(HARM)=0.000 E(CDIH)=14.908 E(NCS )=0.000 E(NOE )=68.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.204 E(kin)=41.283 temperature=2.424 | | Etotal =44.259 grad(E)=0.275 E(BOND)=34.139 E(ANGL)=31.078 | | E(DIHE)=6.329 E(IMPR)=10.028 E(VDW )=23.463 E(ELEC)=34.469 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4775.451 E(kin)=6834.081 temperature=401.315 | | Etotal =-11609.532 grad(E)=31.551 E(BOND)=2262.602 E(ANGL)=1907.797 | | E(DIHE)=2883.687 E(IMPR)=338.449 E(VDW )=495.106 E(ELEC)=-19581.331 | | E(HARM)=0.000 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=66.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.955 E(kin)=54.066 temperature=3.175 | | Etotal =163.257 grad(E)=0.362 E(BOND)=41.669 E(ANGL)=45.455 | | E(DIHE)=11.698 E(IMPR)=26.037 E(VDW )=53.385 E(ELEC)=105.488 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4974.060 E(kin)=6783.376 temperature=398.337 | | Etotal =-11757.436 grad(E)=31.158 E(BOND)=2293.459 E(ANGL)=1879.355 | | E(DIHE)=2889.817 E(IMPR)=301.327 E(VDW )=518.723 E(ELEC)=-19744.136 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=88.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4916.760 E(kin)=6824.087 temperature=400.728 | | Etotal =-11740.847 grad(E)=31.338 E(BOND)=2245.974 E(ANGL)=1871.338 | | E(DIHE)=2888.727 E(IMPR)=323.409 E(VDW )=567.123 E(ELEC)=-19726.603 | | E(HARM)=0.000 E(CDIH)=16.643 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 50 steps ----------------------- | E(kin)+E(total)=30.722 E(kin)=40.520 temperature=2.379 | | Etotal =49.314 grad(E)=0.266 E(BOND)=32.328 E(ANGL)=21.964 | | E(DIHE)=6.772 E(IMPR)=8.660 E(VDW )=22.308 E(ELEC)=39.006 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4810.779 E(kin)=6831.582 temperature=401.168 | | Etotal =-11642.361 grad(E)=31.498 E(BOND)=2258.445 E(ANGL)=1898.682 | | E(DIHE)=2884.947 E(IMPR)=334.689 E(VDW )=513.110 E(ELEC)=-19617.649 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=68.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.131 E(kin)=51.201 temperature=3.007 | | Etotal =154.372 grad(E)=0.353 E(BOND)=40.192 E(ANGL)=43.812 | | E(DIHE)=10.902 E(IMPR)=23.867 E(VDW )=56.871 E(ELEC)=112.620 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.946 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.00372 -0.01957 -0.01777 ang. mom. [amu A/ps] :-212949.51571-225654.17417 -52160.08371 kin. ener. [Kcal/mol] : 0.24327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-5216.881 E(kin)=6410.933 temperature=376.466 | | Etotal =-11627.813 grad(E)=30.959 E(BOND)=2252.142 E(ANGL)=1929.763 | | E(DIHE)=2889.817 E(IMPR)=421.858 E(VDW )=518.723 E(ELEC)=-19744.136 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=88.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5691.371 E(kin)=6414.428 temperature=376.672 | | Etotal =-12105.800 grad(E)=30.151 E(BOND)=2154.942 E(ANGL)=1786.027 | | E(DIHE)=2881.620 E(IMPR)=326.265 E(VDW )=563.997 E(ELEC)=-19905.611 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5512.815 E(kin)=6443.434 temperature=378.375 | | Etotal =-11956.249 grad(E)=30.638 E(BOND)=2185.019 E(ANGL)=1827.008 | | E(DIHE)=2891.409 E(IMPR)=349.342 E(VDW )=524.960 E(ELEC)=-19820.952 | | E(HARM)=0.000 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=70.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.254 E(kin)=47.764 temperature=2.805 | | Etotal =132.305 grad(E)=0.318 E(BOND)=32.137 E(ANGL)=40.060 | | E(DIHE)=11.579 E(IMPR)=21.670 E(VDW )=23.818 E(ELEC)=76.417 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5823.101 E(kin)=6348.529 temperature=372.802 | | Etotal =-12171.631 grad(E)=30.498 E(BOND)=2163.010 E(ANGL)=1775.761 | | E(DIHE)=2907.658 E(IMPR)=341.510 E(VDW )=534.781 E(ELEC)=-20001.009 | | E(HARM)=0.000 E(CDIH)=21.636 E(NCS )=0.000 E(NOE )=85.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5772.631 E(kin)=6401.827 temperature=375.932 | | Etotal =-12174.458 grad(E)=30.349 E(BOND)=2156.102 E(ANGL)=1777.342 | | E(DIHE)=2899.608 E(IMPR)=340.335 E(VDW )=541.288 E(ELEC)=-19975.786 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=71.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.718 E(kin)=45.513 temperature=2.673 | | Etotal =71.009 grad(E)=0.295 E(BOND)=26.279 E(ANGL)=35.051 | | E(DIHE)=9.402 E(IMPR)=9.897 E(VDW )=16.778 E(ELEC)=48.259 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5642.723 E(kin)=6422.631 temperature=377.153 | | Etotal =-12065.354 grad(E)=30.494 E(BOND)=2170.561 E(ANGL)=1802.175 | | E(DIHE)=2895.508 E(IMPR)=344.839 E(VDW )=533.124 E(ELEC)=-19898.369 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=71.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.889 E(kin)=51.081 temperature=3.000 | | Etotal =152.241 grad(E)=0.339 E(BOND)=32.722 E(ANGL)=45.093 | | E(DIHE)=11.315 E(IMPR)=17.437 E(VDW )=22.159 E(ELEC)=100.387 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5858.229 E(kin)=6414.472 temperature=376.674 | | Etotal =-12272.701 grad(E)=30.332 E(BOND)=2143.519 E(ANGL)=1773.127 | | E(DIHE)=2882.041 E(IMPR)=330.071 E(VDW )=495.332 E(ELEC)=-19967.602 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=60.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5890.934 E(kin)=6392.444 temperature=375.381 | | Etotal =-12283.378 grad(E)=30.160 E(BOND)=2137.149 E(ANGL)=1791.510 | | E(DIHE)=2886.505 E(IMPR)=333.516 E(VDW )=460.117 E(ELEC)=-19972.297 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=65.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.052 E(kin)=46.068 temperature=2.705 | | Etotal =48.917 grad(E)=0.298 E(BOND)=27.449 E(ANGL)=44.312 | | E(DIHE)=12.981 E(IMPR)=7.797 E(VDW )=21.722 E(ELEC)=26.966 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=8.852 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5725.460 E(kin)=6412.568 temperature=376.562 | | Etotal =-12138.028 grad(E)=30.382 E(BOND)=2159.424 E(ANGL)=1798.620 | | E(DIHE)=2892.507 E(IMPR)=341.064 E(VDW )=508.788 E(ELEC)=-19923.012 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=69.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.656 E(kin)=51.473 temperature=3.023 | | Etotal =163.745 grad(E)=0.362 E(BOND)=34.829 E(ANGL)=45.115 | | E(DIHE)=12.631 E(IMPR)=15.857 E(VDW )=40.855 E(ELEC)=90.417 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5940.891 E(kin)=6315.879 temperature=370.885 | | Etotal =-12256.770 grad(E)=30.814 E(BOND)=2209.654 E(ANGL)=1785.422 | | E(DIHE)=2914.226 E(IMPR)=334.709 E(VDW )=578.634 E(ELEC)=-20157.259 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=66.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5926.013 E(kin)=6395.542 temperature=375.563 | | Etotal =-12321.554 grad(E)=30.124 E(BOND)=2141.373 E(ANGL)=1770.002 | | E(DIHE)=2901.400 E(IMPR)=341.109 E(VDW )=542.814 E(ELEC)=-20092.153 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=61.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.018 E(kin)=44.320 temperature=2.603 | | Etotal =44.926 grad(E)=0.292 E(BOND)=26.538 E(ANGL)=37.157 | | E(DIHE)=14.324 E(IMPR)=9.299 E(VDW )=31.356 E(ELEC)=52.264 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5775.598 E(kin)=6408.312 temperature=376.312 | | Etotal =-12183.910 grad(E)=30.318 E(BOND)=2154.911 E(ANGL)=1791.465 | | E(DIHE)=2894.730 E(IMPR)=341.075 E(VDW )=517.295 E(ELEC)=-19965.297 | | E(HARM)=0.000 E(CDIH)=14.465 E(NCS )=0.000 E(NOE )=67.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.199 E(kin)=50.324 temperature=2.955 | | Etotal =164.101 grad(E)=0.364 E(BOND)=33.866 E(ANGL)=45.003 | | E(DIHE)=13.630 E(IMPR)=14.498 E(VDW )=41.409 E(ELEC)=110.356 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=7.637 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.01595 -0.03823 0.02556 ang. mom. [amu A/ps] : 59882.91889 93333.43088 2026.86052 kin. ener. [Kcal/mol] : 0.80884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-6127.772 E(kin)=5983.622 temperature=351.374 | | Etotal =-12111.394 grad(E)=30.725 E(BOND)=2170.025 E(ANGL)=1836.543 | | E(DIHE)=2914.226 E(IMPR)=468.593 E(VDW )=578.634 E(ELEC)=-20157.259 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=66.037 | | 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 683251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6725.635 E(kin)=5995.823 temperature=352.090 | | Etotal =-12721.458 grad(E)=29.298 E(BOND)=2061.710 E(ANGL)=1727.202 | | E(DIHE)=2890.125 E(IMPR)=347.329 E(VDW )=536.767 E(ELEC)=-20354.633 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=59.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6479.001 E(kin)=6033.123 temperature=354.280 | | Etotal =-12512.124 grad(E)=29.628 E(BOND)=2071.169 E(ANGL)=1740.790 | | E(DIHE)=2908.872 E(IMPR)=365.497 E(VDW )=541.046 E(ELEC)=-20224.618 | | E(HARM)=0.000 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=71.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.987 E(kin)=50.543 temperature=2.968 | | Etotal =153.373 grad(E)=0.400 E(BOND)=38.727 E(ANGL)=38.386 | | E(DIHE)=10.966 E(IMPR)=36.286 E(VDW )=14.321 E(ELEC)=64.674 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6880.721 E(kin)=5975.764 temperature=350.912 | | Etotal =-12856.485 grad(E)=29.031 E(BOND)=2055.239 E(ANGL)=1706.558 | | E(DIHE)=2886.602 E(IMPR)=321.084 E(VDW )=628.876 E(ELEC)=-20545.294 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=79.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6811.808 E(kin)=5978.212 temperature=351.056 | | Etotal =-12790.020 grad(E)=29.247 E(BOND)=2043.595 E(ANGL)=1698.634 | | E(DIHE)=2888.116 E(IMPR)=334.594 E(VDW )=605.091 E(ELEC)=-20441.203 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=65.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.938 E(kin)=40.286 temperature=2.366 | | Etotal =66.254 grad(E)=0.274 E(BOND)=32.502 E(ANGL)=32.687 | | E(DIHE)=4.135 E(IMPR)=11.420 E(VDW )=37.925 E(ELEC)=59.449 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=7.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6645.405 E(kin)=6005.668 temperature=352.668 | | Etotal =-12651.072 grad(E)=29.437 E(BOND)=2057.382 E(ANGL)=1719.712 | | E(DIHE)=2898.494 E(IMPR)=350.045 E(VDW )=573.069 E(ELEC)=-20332.910 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=68.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.646 E(kin)=53.316 temperature=3.131 | | Etotal =182.381 grad(E)=0.392 E(BOND)=38.317 E(ANGL)=41.416 | | E(DIHE)=13.281 E(IMPR)=31.021 E(VDW )=42.978 E(ELEC)=124.843 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=7.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7038.868 E(kin)=5950.599 temperature=349.434 | | Etotal =-12989.467 grad(E)=28.668 E(BOND)=1981.614 E(ANGL)=1692.971 | | E(DIHE)=2873.563 E(IMPR)=324.563 E(VDW )=715.821 E(ELEC)=-20668.431 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=75.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.248 E(kin)=5978.338 temperature=351.063 | | Etotal =-12937.586 grad(E)=29.036 E(BOND)=2024.891 E(ANGL)=1669.928 | | E(DIHE)=2878.757 E(IMPR)=327.804 E(VDW )=645.742 E(ELEC)=-20568.512 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=68.065 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.135 E(kin)=33.840 temperature=1.987 | | Etotal =62.521 grad(E)=0.204 E(BOND)=33.849 E(ANGL)=28.608 | | E(DIHE)=11.870 E(IMPR)=8.877 E(VDW )=34.040 E(ELEC)=69.457 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6750.019 E(kin)=5996.558 temperature=352.133 | | Etotal =-12746.577 grad(E)=29.304 E(BOND)=2046.552 E(ANGL)=1703.117 | | E(DIHE)=2891.915 E(IMPR)=342.632 E(VDW )=597.293 E(ELEC)=-20411.444 | | E(HARM)=0.000 E(CDIH)=14.921 E(NCS )=0.000 E(NOE )=68.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.949 E(kin)=49.424 temperature=2.902 | | Etotal =204.256 grad(E)=0.390 E(BOND)=39.941 E(ANGL)=44.352 | | E(DIHE)=15.847 E(IMPR)=27.888 E(VDW )=52.833 E(ELEC)=155.993 | | E(HARM)=0.000 E(CDIH)=3.273 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 684430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7042.795 E(kin)=5983.689 temperature=351.377 | | Etotal =-13026.484 grad(E)=28.676 E(BOND)=2003.745 E(ANGL)=1659.627 | | E(DIHE)=2882.449 E(IMPR)=307.776 E(VDW )=684.992 E(ELEC)=-20650.449 | | E(HARM)=0.000 E(CDIH)=17.639 E(NCS )=0.000 E(NOE )=67.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7012.251 E(kin)=5962.099 temperature=350.110 | | Etotal =-12974.349 grad(E)=28.979 E(BOND)=2024.136 E(ANGL)=1661.437 | | E(DIHE)=2890.503 E(IMPR)=320.120 E(VDW )=661.340 E(ELEC)=-20619.949 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=73.029 | | 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)=19.732 E(kin)=34.588 temperature=2.031 | | Etotal =38.758 grad(E)=0.203 E(BOND)=25.770 E(ANGL)=28.085 | | E(DIHE)=10.112 E(IMPR)=7.546 E(VDW )=27.605 E(ELEC)=42.927 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=5.216 | | 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)=-6815.577 E(kin)=5987.943 temperature=351.627 | | Etotal =-12803.520 grad(E)=29.223 E(BOND)=2040.948 E(ANGL)=1692.697 | | E(DIHE)=2891.562 E(IMPR)=337.004 E(VDW )=613.305 E(ELEC)=-20463.571 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=69.585 | | E(COUP)=0.000 E(CARB)=0.000 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)=227.950 E(kin)=48.516 temperature=2.849 | | Etotal =203.454 grad(E)=0.380 E(BOND)=38.167 E(ANGL)=44.702 | | E(DIHE)=14.638 E(IMPR)=26.316 E(VDW )=55.255 E(ELEC)=163.898 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=6.450 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.05498 0.04225 -0.01486 ang. mom. [amu A/ps] :-328571.33549 -28197.12291 -39266.41354 kin. ener. [Kcal/mol] : 1.71658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-7334.060 E(kin)=5554.399 temperature=326.168 | | Etotal =-12888.460 grad(E)=28.696 E(BOND)=1969.499 E(ANGL)=1708.787 | | E(DIHE)=2882.449 E(IMPR)=430.887 E(VDW )=684.992 E(ELEC)=-20650.449 | | E(HARM)=0.000 E(CDIH)=17.639 E(NCS )=0.000 E(NOE )=67.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7810.246 E(kin)=5607.152 temperature=329.266 | | Etotal =-13417.399 grad(E)=27.994 E(BOND)=1934.542 E(ANGL)=1558.849 | | E(DIHE)=2870.292 E(IMPR)=324.731 E(VDW )=701.982 E(ELEC)=-20900.599 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=80.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7612.520 E(kin)=5594.574 temperature=328.528 | | Etotal =-13207.094 grad(E)=28.312 E(BOND)=1966.635 E(ANGL)=1604.642 | | E(DIHE)=2896.362 E(IMPR)=327.694 E(VDW )=665.569 E(ELEC)=-20755.450 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=74.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.262 E(kin)=33.002 temperature=1.938 | | Etotal =140.855 grad(E)=0.248 E(BOND)=32.981 E(ANGL)=38.562 | | E(DIHE)=9.366 E(IMPR)=25.099 E(VDW )=22.757 E(ELEC)=65.580 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=6.291 | | 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 685922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7890.226 E(kin)=5585.615 temperature=328.002 | | Etotal =-13475.842 grad(E)=27.852 E(BOND)=1963.631 E(ANGL)=1545.129 | | E(DIHE)=2874.368 E(IMPR)=334.936 E(VDW )=694.062 E(ELEC)=-20971.582 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=73.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7864.916 E(kin)=5543.456 temperature=325.526 | | Etotal =-13408.372 grad(E)=27.958 E(BOND)=1939.650 E(ANGL)=1569.310 | | E(DIHE)=2874.470 E(IMPR)=316.344 E(VDW )=717.999 E(ELEC)=-20909.575 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=71.015 | | 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)=13.536 E(kin)=24.040 temperature=1.412 | | Etotal =24.156 grad(E)=0.104 E(BOND)=28.544 E(ANGL)=17.808 | | E(DIHE)=13.680 E(IMPR)=9.721 E(VDW )=21.509 E(ELEC)=25.437 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7738.718 E(kin)=5569.015 temperature=327.027 | | Etotal =-13307.733 grad(E)=28.135 E(BOND)=1953.142 E(ANGL)=1586.976 | | E(DIHE)=2885.416 E(IMPR)=322.019 E(VDW )=691.784 E(ELEC)=-20832.513 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=72.908 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.080 E(kin)=38.559 temperature=2.264 | | Etotal =142.619 grad(E)=0.260 E(BOND)=33.665 E(ANGL)=34.845 | | E(DIHE)=16.039 E(IMPR)=19.861 E(VDW )=34.314 E(ELEC)=91.720 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=6.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7975.678 E(kin)=5560.036 temperature=326.499 | | Etotal =-13535.714 grad(E)=27.710 E(BOND)=1977.704 E(ANGL)=1530.566 | | E(DIHE)=2874.238 E(IMPR)=298.105 E(VDW )=639.553 E(ELEC)=-20945.809 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=75.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7934.279 E(kin)=5544.798 temperature=325.605 | | Etotal =-13479.077 grad(E)=27.822 E(BOND)=1927.416 E(ANGL)=1560.659 | | E(DIHE)=2882.920 E(IMPR)=314.000 E(VDW )=693.743 E(ELEC)=-20942.115 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=70.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.166 E(kin)=28.027 temperature=1.646 | | Etotal =30.487 grad(E)=0.104 E(BOND)=38.952 E(ANGL)=25.309 | | E(DIHE)=8.461 E(IMPR)=11.782 E(VDW )=53.361 E(ELEC)=61.344 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=5.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7803.905 E(kin)=5560.943 temperature=326.553 | | Etotal =-13364.848 grad(E)=28.031 E(BOND)=1944.567 E(ANGL)=1578.204 | | E(DIHE)=2884.584 E(IMPR)=319.346 E(VDW )=692.437 E(ELEC)=-20869.047 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=72.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.852 E(kin)=37.193 temperature=2.184 | | Etotal =142.808 grad(E)=0.265 E(BOND)=37.528 E(ANGL)=34.305 | | E(DIHE)=14.027 E(IMPR)=17.987 E(VDW )=41.653 E(ELEC)=97.633 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=5.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7950.917 E(kin)=5552.146 temperature=326.036 | | Etotal =-13503.062 grad(E)=27.815 E(BOND)=1924.989 E(ANGL)=1571.024 | | E(DIHE)=2875.692 E(IMPR)=312.754 E(VDW )=711.440 E(ELEC)=-20995.317 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=78.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7947.421 E(kin)=5531.260 temperature=324.810 | | Etotal =-13478.682 grad(E)=27.755 E(BOND)=1919.668 E(ANGL)=1562.164 | | E(DIHE)=2874.340 E(IMPR)=317.909 E(VDW )=690.315 E(ELEC)=-20925.235 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=68.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.936 E(kin)=37.495 temperature=2.202 | | Etotal =41.656 grad(E)=0.145 E(BOND)=39.878 E(ANGL)=22.770 | | E(DIHE)=6.741 E(IMPR)=19.120 E(VDW )=22.017 E(ELEC)=41.055 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=4.122 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7839.784 E(kin)=5553.522 temperature=326.117 | | Etotal =-13393.306 grad(E)=27.962 E(BOND)=1938.342 E(ANGL)=1574.194 | | E(DIHE)=2882.023 E(IMPR)=318.987 E(VDW )=691.906 E(ELEC)=-20883.094 | | E(HARM)=0.000 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=71.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.330 E(kin)=39.423 temperature=2.315 | | Etotal =134.755 grad(E)=0.269 E(BOND)=39.624 E(ANGL)=32.565 | | E(DIHE)=13.364 E(IMPR)=18.287 E(VDW )=37.726 E(ELEC)=90.347 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.00615 0.00971 -0.02015 ang. mom. [amu A/ps] : -63115.52701 -73742.49762 -75643.32261 kin. ener. [Kcal/mol] : 0.18364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-8293.353 E(kin)=5071.285 temperature=297.799 | | Etotal =-13364.638 grad(E)=27.951 E(BOND)=1891.883 E(ANGL)=1619.871 | | E(DIHE)=2875.692 E(IMPR)=435.438 E(VDW )=711.440 E(ELEC)=-20995.317 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=78.808 | | 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 693393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8898.564 E(kin)=5103.198 temperature=299.673 | | Etotal =-14001.762 grad(E)=26.860 E(BOND)=1871.448 E(ANGL)=1452.399 | | E(DIHE)=2898.009 E(IMPR)=299.605 E(VDW )=778.867 E(ELEC)=-21390.492 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=72.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8661.928 E(kin)=5182.784 temperature=304.346 | | Etotal =-13844.713 grad(E)=27.071 E(BOND)=1846.432 E(ANGL)=1494.808 | | E(DIHE)=2889.281 E(IMPR)=315.604 E(VDW )=725.000 E(ELEC)=-21200.683 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=70.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.988 E(kin)=45.308 temperature=2.661 | | Etotal =169.550 grad(E)=0.268 E(BOND)=37.177 E(ANGL)=52.193 | | E(DIHE)=11.123 E(IMPR)=26.130 E(VDW )=53.576 E(ELEC)=142.378 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=4.073 | | 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 693833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8885.046 E(kin)=5109.569 temperature=300.047 | | Etotal =-13994.615 grad(E)=26.818 E(BOND)=1841.391 E(ANGL)=1479.994 | | E(DIHE)=2877.938 E(IMPR)=282.845 E(VDW )=840.611 E(ELEC)=-21403.337 | | E(HARM)=0.000 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=72.229 | | 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)=-8888.461 E(kin)=5107.378 temperature=299.918 | | Etotal =-13995.839 grad(E)=26.821 E(BOND)=1824.743 E(ANGL)=1466.014 | | E(DIHE)=2892.162 E(IMPR)=310.365 E(VDW )=789.118 E(ELEC)=-21361.069 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=66.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.524 E(kin)=34.602 temperature=2.032 | | Etotal =37.210 grad(E)=0.178 E(BOND)=28.620 E(ANGL)=22.105 | | E(DIHE)=9.911 E(IMPR)=13.337 E(VDW )=36.365 E(ELEC)=36.305 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8775.195 E(kin)=5145.081 temperature=302.132 | | Etotal =-13920.276 grad(E)=26.946 E(BOND)=1835.587 E(ANGL)=1480.411 | | E(DIHE)=2890.721 E(IMPR)=312.984 E(VDW )=757.059 E(ELEC)=-21280.876 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=68.846 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.117 E(kin)=55.196 temperature=3.241 | | Etotal =144.138 grad(E)=0.259 E(BOND)=34.903 E(ANGL)=42.587 | | E(DIHE)=10.632 E(IMPR)=20.909 E(VDW )=55.894 E(ELEC)=131.247 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9010.484 E(kin)=5176.169 temperature=303.958 | | Etotal =-14186.652 grad(E)=26.691 E(BOND)=1790.258 E(ANGL)=1424.899 | | E(DIHE)=2863.488 E(IMPR)=299.827 E(VDW )=739.693 E(ELEC)=-21403.482 | | E(HARM)=0.000 E(CDIH)=11.885 E(NCS )=0.000 E(NOE )=86.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8943.386 E(kin)=5126.252 temperature=301.027 | | Etotal =-14069.638 grad(E)=26.773 E(BOND)=1825.053 E(ANGL)=1440.411 | | E(DIHE)=2878.950 E(IMPR)=292.233 E(VDW )=802.964 E(ELEC)=-21397.695 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=75.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.801 E(kin)=27.218 temperature=1.598 | | Etotal =51.813 grad(E)=0.117 E(BOND)=35.346 E(ANGL)=16.945 | | E(DIHE)=6.532 E(IMPR)=14.644 E(VDW )=39.626 E(ELEC)=34.277 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=9.747 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8831.258 E(kin)=5138.805 temperature=301.764 | | Etotal =-13970.063 grad(E)=26.888 E(BOND)=1832.076 E(ANGL)=1467.078 | | E(DIHE)=2886.798 E(IMPR)=306.067 E(VDW )=772.361 E(ELEC)=-21319.816 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=71.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.810 E(kin)=48.547 temperature=2.851 | | Etotal =140.367 grad(E)=0.237 E(BOND)=35.401 E(ANGL)=40.747 | | E(DIHE)=10.972 E(IMPR)=21.416 E(VDW )=55.448 E(ELEC)=122.098 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=7.452 | | 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 696984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9075.474 E(kin)=5075.067 temperature=298.021 | | Etotal =-14150.542 grad(E)=26.742 E(BOND)=1819.269 E(ANGL)=1491.003 | | E(DIHE)=2874.202 E(IMPR)=279.748 E(VDW )=778.794 E(ELEC)=-21458.444 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=55.209 | | 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)=-9084.996 E(kin)=5114.201 temperature=300.319 | | Etotal =-14199.197 grad(E)=26.579 E(BOND)=1805.563 E(ANGL)=1450.715 | | E(DIHE)=2877.548 E(IMPR)=288.439 E(VDW )=766.591 E(ELEC)=-21464.517 | | E(HARM)=0.000 E(CDIH)=12.291 E(NCS )=0.000 E(NOE )=64.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.276 E(kin)=29.647 temperature=1.741 | | Etotal =26.400 grad(E)=0.123 E(BOND)=32.648 E(ANGL)=27.082 | | E(DIHE)=7.279 E(IMPR)=8.808 E(VDW )=24.362 E(ELEC)=42.909 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=6.798 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8894.693 E(kin)=5132.654 temperature=301.403 | | Etotal =-14027.347 grad(E)=26.811 E(BOND)=1825.448 E(ANGL)=1462.987 | | E(DIHE)=2884.485 E(IMPR)=301.660 E(VDW )=770.918 E(ELEC)=-21355.991 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=69.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.159 E(kin)=45.835 temperature=2.692 | | Etotal =157.466 grad(E)=0.253 E(BOND)=36.582 E(ANGL)=38.455 | | E(DIHE)=10.935 E(IMPR)=20.534 E(VDW )=49.603 E(ELEC)=124.769 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.02298 0.01218 0.00917 ang. mom. [amu A/ps] :-126894.80720-173835.80762 -46608.35611 kin. ener. [Kcal/mol] : 0.25970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-9366.367 E(kin)=4676.189 temperature=274.598 | | Etotal =-14042.556 grad(E)=26.952 E(BOND)=1789.197 E(ANGL)=1538.816 | | E(DIHE)=2874.202 E(IMPR)=369.993 E(VDW )=778.794 E(ELEC)=-21458.444 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=55.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9889.693 E(kin)=4707.351 temperature=276.428 | | Etotal =-14597.043 grad(E)=25.913 E(BOND)=1724.240 E(ANGL)=1287.539 | | E(DIHE)=2895.427 E(IMPR)=301.342 E(VDW )=833.038 E(ELEC)=-21732.403 | | E(HARM)=0.000 E(CDIH)=13.088 E(NCS )=0.000 E(NOE )=80.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9687.435 E(kin)=4747.643 temperature=278.794 | | Etotal =-14435.078 grad(E)=26.063 E(BOND)=1764.035 E(ANGL)=1358.345 | | E(DIHE)=2893.630 E(IMPR)=291.953 E(VDW )=804.296 E(ELEC)=-21627.165 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=65.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.954 E(kin)=41.251 temperature=2.422 | | Etotal =151.381 grad(E)=0.288 E(BOND)=31.516 E(ANGL)=42.886 | | E(DIHE)=6.399 E(IMPR)=19.313 E(VDW )=28.349 E(ELEC)=124.550 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=7.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9987.944 E(kin)=4708.397 temperature=276.489 | | Etotal =-14696.341 grad(E)=25.589 E(BOND)=1757.420 E(ANGL)=1324.762 | | E(DIHE)=2894.663 E(IMPR)=280.425 E(VDW )=789.904 E(ELEC)=-21825.297 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=66.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9932.893 E(kin)=4694.754 temperature=275.688 | | Etotal =-14627.647 grad(E)=25.699 E(BOND)=1735.650 E(ANGL)=1332.616 | | E(DIHE)=2896.361 E(IMPR)=284.099 E(VDW )=851.934 E(ELEC)=-21805.111 | | E(HARM)=0.000 E(CDIH)=12.388 E(NCS )=0.000 E(NOE )=64.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.891 E(kin)=29.928 temperature=1.757 | | Etotal =47.350 grad(E)=0.196 E(BOND)=27.249 E(ANGL)=26.237 | | E(DIHE)=6.254 E(IMPR)=8.123 E(VDW )=30.765 E(ELEC)=33.474 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9810.164 E(kin)=4721.198 temperature=277.241 | | Etotal =-14531.362 grad(E)=25.881 E(BOND)=1749.843 E(ANGL)=1345.481 | | E(DIHE)=2894.995 E(IMPR)=288.026 E(VDW )=828.115 E(ELEC)=-21716.138 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=65.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.514 E(kin)=44.698 temperature=2.625 | | Etotal =147.817 grad(E)=0.306 E(BOND)=32.700 E(ANGL)=37.806 | | E(DIHE)=6.473 E(IMPR)=15.326 E(VDW )=37.979 E(ELEC)=127.408 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10034.977 E(kin)=4696.546 temperature=275.793 | | Etotal =-14731.523 grad(E)=25.567 E(BOND)=1709.713 E(ANGL)=1330.791 | | E(DIHE)=2890.806 E(IMPR)=291.637 E(VDW )=931.386 E(ELEC)=-21969.265 | | E(HARM)=0.000 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=73.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10045.536 E(kin)=4688.576 temperature=275.325 | | Etotal =-14734.112 grad(E)=25.581 E(BOND)=1732.532 E(ANGL)=1326.206 | | E(DIHE)=2891.487 E(IMPR)=282.683 E(VDW )=875.208 E(ELEC)=-21928.648 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=72.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.405 E(kin)=26.906 temperature=1.580 | | Etotal =23.888 grad(E)=0.120 E(BOND)=23.573 E(ANGL)=19.118 | | E(DIHE)=6.978 E(IMPR)=10.630 E(VDW )=53.035 E(ELEC)=46.814 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9888.621 E(kin)=4710.324 temperature=276.602 | | Etotal =-14598.946 grad(E)=25.781 E(BOND)=1744.072 E(ANGL)=1339.056 | | E(DIHE)=2893.826 E(IMPR)=286.245 E(VDW )=843.813 E(ELEC)=-21786.975 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=67.608 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.907 E(kin)=42.541 temperature=2.498 | | Etotal =154.570 grad(E)=0.295 E(BOND)=31.060 E(ANGL)=34.019 | | E(DIHE)=6.848 E(IMPR)=14.164 E(VDW )=48.908 E(ELEC)=146.929 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10147.952 E(kin)=4691.064 temperature=275.471 | | Etotal =-14839.016 grad(E)=25.362 E(BOND)=1709.080 E(ANGL)=1322.154 | | E(DIHE)=2880.118 E(IMPR)=280.612 E(VDW )=872.403 E(ELEC)=-21977.338 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=66.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10056.519 E(kin)=4696.787 temperature=275.807 | | Etotal =-14753.306 grad(E)=25.549 E(BOND)=1731.123 E(ANGL)=1319.285 | | E(DIHE)=2895.540 E(IMPR)=284.897 E(VDW )=914.771 E(ELEC)=-21976.745 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=66.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.178 E(kin)=28.484 temperature=1.673 | | Etotal =58.285 grad(E)=0.139 E(BOND)=20.309 E(ANGL)=20.205 | | E(DIHE)=8.139 E(IMPR)=11.023 E(VDW )=38.488 E(ELEC)=22.121 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=4.956 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9930.596 E(kin)=4706.940 temperature=276.404 | | Etotal =-14637.536 grad(E)=25.723 E(BOND)=1740.835 E(ANGL)=1334.113 | | E(DIHE)=2894.254 E(IMPR)=285.908 E(VDW )=861.552 E(ELEC)=-21834.417 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=67.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.000 E(kin)=39.931 temperature=2.345 | | Etotal =152.433 grad(E)=0.283 E(BOND)=29.293 E(ANGL)=32.300 | | E(DIHE)=7.231 E(IMPR)=13.460 E(VDW )=55.753 E(ELEC)=151.874 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.03502 -0.00760 0.00142 ang. mom. [amu A/ps] : 166806.44680 66416.13296 72139.91975 kin. ener. [Kcal/mol] : 0.43909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-10516.308 E(kin)=4216.443 temperature=247.600 | | Etotal =-14732.751 grad(E)=25.736 E(BOND)=1682.811 E(ANGL)=1365.510 | | E(DIHE)=2880.118 E(IMPR)=369.790 E(VDW )=872.403 E(ELEC)=-21977.338 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=66.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10910.258 E(kin)=4282.624 temperature=251.487 | | Etotal =-15192.881 grad(E)=24.832 E(BOND)=1675.029 E(ANGL)=1232.479 | | E(DIHE)=2908.074 E(IMPR)=287.371 E(VDW )=811.863 E(ELEC)=-22176.968 | | E(HARM)=0.000 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=55.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10755.364 E(kin)=4306.855 temperature=252.910 | | Etotal =-15062.219 grad(E)=25.171 E(BOND)=1684.247 E(ANGL)=1252.377 | | E(DIHE)=2893.442 E(IMPR)=293.698 E(VDW )=833.040 E(ELEC)=-22092.649 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=62.631 | | 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)=125.250 E(kin)=40.012 temperature=2.350 | | Etotal =110.160 grad(E)=0.293 E(BOND)=24.484 E(ANGL)=26.588 | | E(DIHE)=7.489 E(IMPR)=17.679 E(VDW )=12.882 E(ELEC)=60.792 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11055.417 E(kin)=4324.442 temperature=253.942 | | Etotal =-15379.859 grad(E)=24.260 E(BOND)=1648.222 E(ANGL)=1232.555 | | E(DIHE)=2886.429 E(IMPR)=291.359 E(VDW )=955.664 E(ELEC)=-22465.780 | | E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=59.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10977.678 E(kin)=4275.286 temperature=251.056 | | Etotal =-15252.964 grad(E)=24.823 E(BOND)=1667.738 E(ANGL)=1241.232 | | E(DIHE)=2890.884 E(IMPR)=278.208 E(VDW )=864.398 E(ELEC)=-22270.368 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=60.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.856 E(kin)=28.484 temperature=1.673 | | Etotal =61.443 grad(E)=0.260 E(BOND)=23.895 E(ANGL)=21.166 | | E(DIHE)=7.588 E(IMPR)=9.705 E(VDW )=54.226 E(ELEC)=104.800 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10866.521 E(kin)=4291.071 temperature=251.983 | | Etotal =-15157.591 grad(E)=24.997 E(BOND)=1675.993 E(ANGL)=1246.805 | | E(DIHE)=2892.163 E(IMPR)=285.953 E(VDW )=848.719 E(ELEC)=-22181.509 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=61.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.779 E(kin)=38.148 temperature=2.240 | | Etotal =130.580 grad(E)=0.327 E(BOND)=25.561 E(ANGL)=24.668 | | E(DIHE)=7.647 E(IMPR)=16.228 E(VDW )=42.415 E(ELEC)=123.432 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=5.349 | | 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 707342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11143.686 E(kin)=4259.767 temperature=250.144 | | Etotal =-15403.453 grad(E)=24.604 E(BOND)=1674.361 E(ANGL)=1179.682 | | E(DIHE)=2887.068 E(IMPR)=257.537 E(VDW )=1010.885 E(ELEC)=-22498.838 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=74.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11108.139 E(kin)=4267.255 temperature=250.584 | | Etotal =-15375.394 grad(E)=24.645 E(BOND)=1654.809 E(ANGL)=1212.408 | | E(DIHE)=2884.557 E(IMPR)=268.342 E(VDW )=968.453 E(ELEC)=-22440.912 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=65.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.996 E(kin)=32.360 temperature=1.900 | | Etotal =36.919 grad(E)=0.313 E(BOND)=25.973 E(ANGL)=20.955 | | E(DIHE)=4.339 E(IMPR)=9.575 E(VDW )=16.510 E(ELEC)=29.127 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10947.060 E(kin)=4283.132 temperature=251.516 | | Etotal =-15230.192 grad(E)=24.880 E(BOND)=1668.932 E(ANGL)=1235.339 | | E(DIHE)=2889.628 E(IMPR)=280.082 E(VDW )=888.630 E(ELEC)=-22267.977 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=62.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.823 E(kin)=38.017 temperature=2.232 | | Etotal =149.544 grad(E)=0.362 E(BOND)=27.571 E(ANGL)=28.548 | | E(DIHE)=7.623 E(IMPR)=16.584 E(VDW )=66.903 E(ELEC)=159.352 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11112.310 E(kin)=4271.801 temperature=250.851 | | Etotal =-15384.111 grad(E)=24.819 E(BOND)=1676.202 E(ANGL)=1200.222 | | E(DIHE)=2883.722 E(IMPR)=270.299 E(VDW )=1047.302 E(ELEC)=-22543.658 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=68.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11136.159 E(kin)=4254.585 temperature=249.840 | | Etotal =-15390.744 grad(E)=24.551 E(BOND)=1656.481 E(ANGL)=1217.852 | | E(DIHE)=2887.506 E(IMPR)=255.800 E(VDW )=1027.071 E(ELEC)=-22506.459 | | E(HARM)=0.000 E(CDIH)=11.782 E(NCS )=0.000 E(NOE )=59.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.712 E(kin)=22.860 temperature=1.342 | | Etotal =26.742 grad(E)=0.167 E(BOND)=19.622 E(ANGL)=18.149 | | E(DIHE)=8.363 E(IMPR)=11.396 E(VDW )=26.879 E(ELEC)=25.619 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10994.335 E(kin)=4275.995 temperature=251.097 | | Etotal =-15270.330 grad(E)=24.797 E(BOND)=1665.819 E(ANGL)=1230.967 | | E(DIHE)=2889.097 E(IMPR)=274.012 E(VDW )=923.240 E(ELEC)=-22327.597 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=62.026 | | 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)=165.474 E(kin)=36.978 temperature=2.171 | | Etotal =147.596 grad(E)=0.355 E(BOND)=26.371 E(ANGL)=27.403 | | E(DIHE)=7.869 E(IMPR)=18.690 E(VDW )=84.447 E(ELEC)=172.837 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.00981 0.03062 -0.00460 ang. mom. [amu A/ps] : 181885.61767 168244.96465 103680.56867 kin. ener. [Kcal/mol] : 0.36011 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-11412.973 E(kin)=3869.777 temperature=227.243 | | Etotal =-15282.751 grad(E)=25.376 E(BOND)=1650.206 E(ANGL)=1240.488 | | E(DIHE)=2883.722 E(IMPR)=357.389 E(VDW )=1047.302 E(ELEC)=-22543.658 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=68.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12000.383 E(kin)=3899.489 temperature=228.988 | | Etotal =-15899.872 grad(E)=23.842 E(BOND)=1556.059 E(ANGL)=1104.125 | | E(DIHE)=2887.278 E(IMPR)=245.575 E(VDW )=1056.498 E(ELEC)=-22832.633 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=75.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11764.780 E(kin)=3903.760 temperature=229.239 | | Etotal =-15668.540 grad(E)=24.342 E(BOND)=1597.395 E(ANGL)=1146.827 | | E(DIHE)=2888.633 E(IMPR)=261.530 E(VDW )=1049.912 E(ELEC)=-22690.980 | | E(HARM)=0.000 E(CDIH)=11.597 E(NCS )=0.000 E(NOE )=66.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.953 E(kin)=31.734 temperature=1.864 | | Etotal =149.279 grad(E)=0.312 E(BOND)=33.050 E(ANGL)=31.086 | | E(DIHE)=6.975 E(IMPR)=20.751 E(VDW )=18.887 E(ELEC)=86.849 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12128.085 E(kin)=3837.886 temperature=225.370 | | Etotal =-15965.971 grad(E)=23.484 E(BOND)=1545.229 E(ANGL)=1110.369 | | E(DIHE)=2885.773 E(IMPR)=251.156 E(VDW )=981.941 E(ELEC)=-22813.521 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=61.920 | | 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)=-12080.624 E(kin)=3845.072 temperature=225.792 | | Etotal =-15925.695 grad(E)=23.834 E(BOND)=1552.307 E(ANGL)=1118.874 | | E(DIHE)=2883.643 E(IMPR)=255.707 E(VDW )=1047.471 E(ELEC)=-22860.571 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=66.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.172 E(kin)=23.843 temperature=1.400 | | Etotal =35.708 grad(E)=0.161 E(BOND)=26.334 E(ANGL)=19.644 | | E(DIHE)=5.153 E(IMPR)=8.016 E(VDW )=31.376 E(ELEC)=35.642 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=3.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11922.702 E(kin)=3874.416 temperature=227.516 | | Etotal =-15797.118 grad(E)=24.088 E(BOND)=1574.851 E(ANGL)=1132.851 | | E(DIHE)=2886.138 E(IMPR)=258.619 E(VDW )=1048.692 E(ELEC)=-22775.775 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=66.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.766 E(kin)=40.606 temperature=2.384 | | Etotal =168.261 grad(E)=0.356 E(BOND)=37.432 E(ANGL)=29.520 | | E(DIHE)=6.620 E(IMPR)=15.997 E(VDW )=25.925 E(ELEC)=107.688 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=5.291 | | 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 713680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12184.669 E(kin)=3804.896 temperature=223.433 | | Etotal =-15989.566 grad(E)=23.726 E(BOND)=1556.614 E(ANGL)=1129.211 | | E(DIHE)=2870.827 E(IMPR)=240.962 E(VDW )=955.965 E(ELEC)=-22817.813 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=60.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12159.198 E(kin)=3838.161 temperature=225.387 | | Etotal =-15997.359 grad(E)=23.696 E(BOND)=1542.193 E(ANGL)=1119.099 | | E(DIHE)=2875.233 E(IMPR)=246.202 E(VDW )=933.716 E(ELEC)=-22787.363 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=62.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.880 E(kin)=20.689 temperature=1.215 | | Etotal =29.918 grad(E)=0.183 E(BOND)=25.972 E(ANGL)=14.069 | | E(DIHE)=6.119 E(IMPR)=8.439 E(VDW )=29.511 E(ELEC)=28.456 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12001.534 E(kin)=3862.331 temperature=226.806 | | Etotal =-15863.865 grad(E)=23.957 E(BOND)=1563.965 E(ANGL)=1128.267 | | E(DIHE)=2882.503 E(IMPR)=254.480 E(VDW )=1010.366 E(ELEC)=-22779.638 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=65.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.763 E(kin)=39.167 temperature=2.300 | | Etotal =167.581 grad(E)=0.360 E(BOND)=37.362 E(ANGL)=26.248 | | E(DIHE)=8.254 E(IMPR)=15.120 E(VDW )=60.630 E(ELEC)=89.615 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=5.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12184.884 E(kin)=3854.908 temperature=226.370 | | Etotal =-16039.792 grad(E)=23.918 E(BOND)=1541.372 E(ANGL)=1123.798 | | E(DIHE)=2874.287 E(IMPR)=268.137 E(VDW )=1074.358 E(ELEC)=-23000.255 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=64.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12169.484 E(kin)=3833.926 temperature=225.138 | | Etotal =-16003.410 grad(E)=23.659 E(BOND)=1541.445 E(ANGL)=1104.826 | | E(DIHE)=2875.626 E(IMPR)=249.545 E(VDW )=1009.081 E(ELEC)=-22861.805 | | E(HARM)=0.000 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=65.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.012 E(kin)=22.017 temperature=1.293 | | Etotal =25.016 grad(E)=0.236 E(BOND)=21.709 E(ANGL)=20.306 | | E(DIHE)=4.675 E(IMPR)=8.975 E(VDW )=44.550 E(ELEC)=66.130 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=6.364 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12043.522 E(kin)=3855.229 temperature=226.389 | | Etotal =-15898.751 grad(E)=23.883 E(BOND)=1558.335 E(ANGL)=1122.407 | | E(DIHE)=2880.784 E(IMPR)=253.246 E(VDW )=1010.045 E(ELEC)=-22800.180 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=65.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.909 E(kin)=37.722 temperature=2.215 | | Etotal =157.702 grad(E)=0.358 E(BOND)=35.495 E(ANGL)=26.885 | | E(DIHE)=8.089 E(IMPR)=14.005 E(VDW )=57.039 E(ELEC)=91.555 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=5.542 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.01335 0.00229 -0.01586 ang. mom. [amu A/ps] : -62110.39784 20372.56018 25725.01508 kin. ener. [Kcal/mol] : 0.14846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-12606.574 E(kin)=3397.008 temperature=199.481 | | Etotal =-16003.582 grad(E)=24.058 E(BOND)=1519.293 E(ANGL)=1161.337 | | E(DIHE)=2874.287 E(IMPR)=288.886 E(VDW )=1074.358 E(ELEC)=-23000.255 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=64.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13077.735 E(kin)=3421.685 temperature=200.930 | | Etotal =-16499.420 grad(E)=22.690 E(BOND)=1430.195 E(ANGL)=1006.375 | | E(DIHE)=2872.899 E(IMPR)=233.394 E(VDW )=1134.854 E(ELEC)=-23249.643 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=64.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12897.753 E(kin)=3463.367 temperature=203.378 | | Etotal =-16361.120 grad(E)=22.813 E(BOND)=1463.281 E(ANGL)=1037.661 | | E(DIHE)=2881.203 E(IMPR)=236.483 E(VDW )=1076.856 E(ELEC)=-23135.603 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=66.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.775 E(kin)=37.068 temperature=2.177 | | Etotal =127.200 grad(E)=0.347 E(BOND)=27.299 E(ANGL)=36.767 | | E(DIHE)=3.842 E(IMPR)=11.161 E(VDW )=22.913 E(ELEC)=90.815 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13150.346 E(kin)=3417.794 temperature=200.702 | | Etotal =-16568.140 grad(E)=22.368 E(BOND)=1434.080 E(ANGL)=1010.887 | | E(DIHE)=2882.182 E(IMPR)=217.992 E(VDW )=1149.336 E(ELEC)=-23338.274 | | E(HARM)=0.000 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=62.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13132.003 E(kin)=3414.176 temperature=200.489 | | Etotal =-16546.179 grad(E)=22.461 E(BOND)=1443.803 E(ANGL)=1021.259 | | E(DIHE)=2874.761 E(IMPR)=228.303 E(VDW )=1157.429 E(ELEC)=-23344.692 | | E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=60.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.118 E(kin)=25.226 temperature=1.481 | | Etotal =29.472 grad(E)=0.180 E(BOND)=21.665 E(ANGL)=16.250 | | E(DIHE)=4.965 E(IMPR)=10.318 E(VDW )=17.576 E(ELEC)=35.861 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13014.878 E(kin)=3438.771 temperature=201.933 | | Etotal =-16453.649 grad(E)=22.637 E(BOND)=1453.542 E(ANGL)=1029.460 | | E(DIHE)=2877.982 E(IMPR)=232.393 E(VDW )=1117.143 E(ELEC)=-23240.148 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=63.591 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.418 E(kin)=40.127 temperature=2.356 | | Etotal =130.713 grad(E)=0.328 E(BOND)=26.498 E(ANGL)=29.583 | | E(DIHE)=5.485 E(IMPR)=11.500 E(VDW )=45.166 E(ELEC)=125.285 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=5.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13182.859 E(kin)=3398.414 temperature=199.564 | | Etotal =-16581.272 grad(E)=22.487 E(BOND)=1437.685 E(ANGL)=1010.566 | | E(DIHE)=2888.468 E(IMPR)=217.287 E(VDW )=1218.210 E(ELEC)=-23436.407 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=71.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13200.895 E(kin)=3409.714 temperature=200.227 | | Etotal =-16610.609 grad(E)=22.341 E(BOND)=1437.586 E(ANGL)=1014.884 | | E(DIHE)=2884.203 E(IMPR)=222.015 E(VDW )=1181.762 E(ELEC)=-23427.806 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=67.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.396 E(kin)=21.200 temperature=1.245 | | Etotal =23.934 grad(E)=0.107 E(BOND)=16.573 E(ANGL)=17.887 | | E(DIHE)=3.883 E(IMPR)=9.171 E(VDW )=29.263 E(ELEC)=46.579 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13076.884 E(kin)=3429.086 temperature=201.365 | | Etotal =-16505.969 grad(E)=22.538 E(BOND)=1448.224 E(ANGL)=1024.601 | | E(DIHE)=2880.056 E(IMPR)=228.934 E(VDW )=1138.682 E(ELEC)=-23302.701 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=64.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.131 E(kin)=37.562 temperature=2.206 | | Etotal =130.599 grad(E)=0.308 E(BOND)=24.824 E(ANGL)=27.153 | | E(DIHE)=5.803 E(IMPR)=11.838 E(VDW )=50.728 E(ELEC)=137.888 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=6.149 | | 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 721958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13292.815 E(kin)=3454.828 temperature=202.876 | | Etotal =-16747.643 grad(E)=22.030 E(BOND)=1401.444 E(ANGL)=1009.924 | | E(DIHE)=2879.105 E(IMPR)=225.128 E(VDW )=1206.155 E(ELEC)=-23540.838 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=62.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13215.294 E(kin)=3420.616 temperature=200.867 | | Etotal =-16635.910 grad(E)=22.307 E(BOND)=1433.215 E(ANGL)=1005.313 | | E(DIHE)=2880.499 E(IMPR)=217.342 E(VDW )=1222.572 E(ELEC)=-23470.629 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=65.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.731 E(kin)=21.705 temperature=1.275 | | Etotal =49.526 grad(E)=0.188 E(BOND)=21.121 E(ANGL)=14.683 | | E(DIHE)=3.986 E(IMPR)=7.779 E(VDW )=31.439 E(ELEC)=33.713 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13111.486 E(kin)=3426.968 temperature=201.240 | | Etotal =-16538.454 grad(E)=22.480 E(BOND)=1444.471 E(ANGL)=1019.779 | | E(DIHE)=2880.166 E(IMPR)=226.036 E(VDW )=1159.655 E(ELEC)=-23344.683 | | E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=65.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.976 E(kin)=34.487 temperature=2.025 | | Etotal =128.729 grad(E)=0.300 E(BOND)=24.818 E(ANGL)=26.012 | | E(DIHE)=5.410 E(IMPR)=12.059 E(VDW )=59.132 E(ELEC)=140.824 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.00338 -0.03036 -0.00127 ang. mom. [amu A/ps] : -79055.65128-106981.93298 -64182.81141 kin. ener. [Kcal/mol] : 0.31908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-13766.157 E(kin)=2955.622 temperature=173.562 | | Etotal =-16721.779 grad(E)=22.100 E(BOND)=1382.027 E(ANGL)=1045.696 | | E(DIHE)=2879.105 E(IMPR)=234.636 E(VDW )=1206.155 E(ELEC)=-23540.838 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=62.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14126.604 E(kin)=3018.607 temperature=177.260 | | Etotal =-17145.211 grad(E)=20.869 E(BOND)=1344.575 E(ANGL)=914.016 | | E(DIHE)=2878.324 E(IMPR)=203.999 E(VDW )=1260.034 E(ELEC)=-23818.922 | | E(HARM)=0.000 E(CDIH)=7.079 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13949.854 E(kin)=3025.397 temperature=177.659 | | Etotal =-16975.250 grad(E)=21.251 E(BOND)=1370.121 E(ANGL)=934.539 | | E(DIHE)=2878.292 E(IMPR)=202.128 E(VDW )=1215.745 E(ELEC)=-23649.173 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=63.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.180 E(kin)=25.220 temperature=1.481 | | Etotal =105.205 grad(E)=0.328 E(BOND)=20.732 E(ANGL)=29.343 | | E(DIHE)=2.465 E(IMPR)=10.242 E(VDW )=32.530 E(ELEC)=95.821 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=5.539 | | 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 723325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14160.721 E(kin)=2989.023 temperature=175.523 | | Etotal =-17149.744 grad(E)=20.767 E(BOND)=1382.148 E(ANGL)=900.826 | | E(DIHE)=2873.064 E(IMPR)=204.713 E(VDW )=1280.676 E(ELEC)=-23857.370 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=57.651 | | 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)=-14125.689 E(kin)=2983.184 temperature=175.180 | | Etotal =-17108.873 grad(E)=20.942 E(BOND)=1363.470 E(ANGL)=918.732 | | E(DIHE)=2873.859 E(IMPR)=200.191 E(VDW )=1298.192 E(ELEC)=-23837.466 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=66.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.469 E(kin)=22.953 temperature=1.348 | | Etotal =28.585 grad(E)=0.251 E(BOND)=19.168 E(ANGL)=18.870 | | E(DIHE)=5.737 E(IMPR)=8.306 E(VDW )=17.158 E(ELEC)=23.406 | | E(HARM)=0.000 E(CDIH)=1.272 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 100 steps ----------------------------- | E(kin)+E(total)=-14037.771 E(kin)=3004.291 temperature=176.420 | | Etotal =-17042.062 grad(E)=21.097 E(BOND)=1366.796 E(ANGL)=926.635 | | E(DIHE)=2876.075 E(IMPR)=201.159 E(VDW )=1256.968 E(ELEC)=-23743.319 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=64.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.096 E(kin)=32.045 temperature=1.882 | | Etotal =102.012 grad(E)=0.331 E(BOND)=20.240 E(ANGL)=25.904 | | E(DIHE)=4.940 E(IMPR)=9.375 E(VDW )=48.741 E(ELEC)=117.168 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=6.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14236.234 E(kin)=2989.650 temperature=175.560 | | Etotal =-17225.884 grad(E)=20.754 E(BOND)=1323.851 E(ANGL)=875.789 | | E(DIHE)=2862.568 E(IMPR)=189.023 E(VDW )=1267.952 E(ELEC)=-23814.566 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=63.051 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14218.604 E(kin)=2989.417 temperature=175.546 | | Etotal =-17208.021 grad(E)=20.810 E(BOND)=1341.806 E(ANGL)=903.486 | | E(DIHE)=2867.733 E(IMPR)=201.038 E(VDW )=1318.997 E(ELEC)=-23909.440 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=60.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.115 E(kin)=16.878 temperature=0.991 | | Etotal =22.130 grad(E)=0.156 E(BOND)=19.708 E(ANGL)=18.477 | | E(DIHE)=3.497 E(IMPR)=8.025 E(VDW )=21.441 E(ELEC)=38.099 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14098.049 E(kin)=2999.333 temperature=176.128 | | Etotal =-17097.381 grad(E)=21.001 E(BOND)=1358.466 E(ANGL)=918.919 | | E(DIHE)=2873.294 E(IMPR)=201.119 E(VDW )=1277.645 E(ELEC)=-23798.693 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=63.585 | | E(COUP)=0.000 E(CARB)=0.000 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)=127.704 E(kin)=28.788 temperature=1.690 | | Etotal =114.984 grad(E)=0.315 E(BOND)=23.267 E(ANGL)=26.081 | | E(DIHE)=5.984 E(IMPR)=8.948 E(VDW )=50.912 E(ELEC)=125.573 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=6.176 | | 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 725258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14269.875 E(kin)=2976.830 temperature=174.807 | | Etotal =-17246.705 grad(E)=20.911 E(BOND)=1345.574 E(ANGL)=888.596 | | E(DIHE)=2870.091 E(IMPR)=199.894 E(VDW )=1256.731 E(ELEC)=-23873.141 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=59.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14225.495 E(kin)=2984.547 temperature=175.260 | | Etotal =-17210.042 grad(E)=20.788 E(BOND)=1338.655 E(ANGL)=885.330 | | E(DIHE)=2871.705 E(IMPR)=200.094 E(VDW )=1233.843 E(ELEC)=-23813.284 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=64.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.860 E(kin)=19.720 temperature=1.158 | | Etotal =29.938 grad(E)=0.100 E(BOND)=15.640 E(ANGL)=12.017 | | E(DIHE)=6.013 E(IMPR)=5.059 E(VDW )=14.929 E(ELEC)=37.084 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.735 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14129.910 E(kin)=2995.636 temperature=175.911 | | Etotal =-17125.547 grad(E)=20.948 E(BOND)=1353.513 E(ANGL)=910.522 | | E(DIHE)=2872.897 E(IMPR)=200.863 E(VDW )=1266.694 E(ELEC)=-23802.341 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=63.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.958 E(kin)=27.564 temperature=1.619 | | Etotal =111.893 grad(E)=0.292 E(BOND)=23.254 E(ANGL)=27.528 | | E(DIHE)=6.031 E(IMPR)=8.163 E(VDW )=48.574 E(ELEC)=110.500 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=5.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.00900 -0.00199 0.01583 ang. mom. [amu A/ps] : 12188.35974 -69088.59787 110494.56765 kin. ener. [Kcal/mol] : 0.11454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-14634.606 E(kin)=2581.922 temperature=151.617 | | Etotal =-17216.528 grad(E)=21.053 E(BOND)=1335.153 E(ANGL)=919.920 | | E(DIHE)=2870.091 E(IMPR)=209.169 E(VDW )=1256.731 E(ELEC)=-23873.141 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=59.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15120.954 E(kin)=2562.045 temperature=150.450 | | Etotal =-17682.999 grad(E)=19.741 E(BOND)=1243.921 E(ANGL)=820.077 | | E(DIHE)=2874.594 E(IMPR)=188.287 E(VDW )=1376.911 E(ELEC)=-24255.046 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=62.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14924.003 E(kin)=2613.253 temperature=153.457 | | Etotal =-17537.257 grad(E)=19.905 E(BOND)=1284.265 E(ANGL)=838.076 | | E(DIHE)=2875.016 E(IMPR)=182.274 E(VDW )=1247.946 E(ELEC)=-24036.290 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=62.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.160 E(kin)=28.982 temperature=1.702 | | Etotal =126.236 grad(E)=0.346 E(BOND)=26.143 E(ANGL)=33.530 | | E(DIHE)=4.068 E(IMPR)=6.170 E(VDW )=55.064 E(ELEC)=131.271 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=6.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15176.216 E(kin)=2582.078 temperature=151.626 | | Etotal =-17758.294 grad(E)=19.220 E(BOND)=1263.534 E(ANGL)=806.903 | | E(DIHE)=2855.555 E(IMPR)=170.521 E(VDW )=1391.621 E(ELEC)=-24320.852 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=63.559 | | 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)=-15154.306 E(kin)=2561.154 temperature=150.398 | | Etotal =-17715.460 grad(E)=19.468 E(BOND)=1262.536 E(ANGL)=809.750 | | E(DIHE)=2866.382 E(IMPR)=184.962 E(VDW )=1447.202 E(ELEC)=-24358.157 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=63.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.356 E(kin)=20.832 temperature=1.223 | | Etotal =23.476 grad(E)=0.257 E(BOND)=26.808 E(ANGL)=16.800 | | E(DIHE)=4.975 E(IMPR)=7.716 E(VDW )=34.801 E(ELEC)=36.775 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15039.154 E(kin)=2587.204 temperature=151.927 | | Etotal =-17626.358 grad(E)=19.686 E(BOND)=1273.400 E(ANGL)=823.913 | | E(DIHE)=2870.699 E(IMPR)=183.618 E(VDW )=1347.574 E(ELEC)=-24197.224 | | E(HARM)=0.000 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=62.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.036 E(kin)=36.270 temperature=2.130 | | Etotal =127.210 grad(E)=0.375 E(BOND)=28.620 E(ANGL)=30.064 | | E(DIHE)=6.268 E(IMPR)=7.114 E(VDW )=109.760 E(ELEC)=187.595 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15164.208 E(kin)=2566.217 temperature=150.695 | | Etotal =-17730.425 grad(E)=19.387 E(BOND)=1269.751 E(ANGL)=806.462 | | E(DIHE)=2872.748 E(IMPR)=178.569 E(VDW )=1303.149 E(ELEC)=-24232.012 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=63.722 | | 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)=-15179.835 E(kin)=2552.711 temperature=149.902 | | Etotal =-17732.546 grad(E)=19.402 E(BOND)=1259.054 E(ANGL)=812.269 | | E(DIHE)=2861.049 E(IMPR)=175.355 E(VDW )=1340.975 E(ELEC)=-24254.464 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=64.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.944 E(kin)=17.127 temperature=1.006 | | Etotal =20.658 grad(E)=0.177 E(BOND)=31.307 E(ANGL)=12.976 | | E(DIHE)=4.488 E(IMPR)=6.731 E(VDW )=18.900 E(ELEC)=25.548 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15086.048 E(kin)=2575.706 temperature=151.252 | | Etotal =-17661.754 grad(E)=19.592 E(BOND)=1268.618 E(ANGL)=820.032 | | E(DIHE)=2867.483 E(IMPR)=180.864 E(VDW )=1345.374 E(ELEC)=-24216.304 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=63.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.350 E(kin)=35.202 temperature=2.067 | | Etotal =115.915 grad(E)=0.349 E(BOND)=30.307 E(ANGL)=26.245 | | E(DIHE)=7.321 E(IMPR)=8.001 E(VDW )=90.334 E(ELEC)=156.227 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15199.960 E(kin)=2546.353 temperature=149.528 | | Etotal =-17746.313 grad(E)=19.485 E(BOND)=1243.149 E(ANGL)=821.499 | | E(DIHE)=2877.825 E(IMPR)=180.769 E(VDW )=1338.051 E(ELEC)=-24277.351 | | E(HARM)=0.000 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=58.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15185.529 E(kin)=2558.398 temperature=150.236 | | Etotal =-17743.926 grad(E)=19.361 E(BOND)=1257.333 E(ANGL)=799.802 | | E(DIHE)=2865.509 E(IMPR)=174.905 E(VDW )=1328.476 E(ELEC)=-24244.309 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=65.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.428 E(kin)=13.708 temperature=0.805 | | Etotal =18.573 grad(E)=0.118 E(BOND)=26.761 E(ANGL)=11.521 | | E(DIHE)=5.023 E(IMPR)=6.202 E(VDW )=13.412 E(ELEC)=35.989 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15110.918 E(kin)=2571.379 temperature=150.998 | | Etotal =-17682.297 grad(E)=19.534 E(BOND)=1265.797 E(ANGL)=814.974 | | E(DIHE)=2866.989 E(IMPR)=179.374 E(VDW )=1341.150 E(ELEC)=-24223.305 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=64.018 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.787 E(kin)=32.133 temperature=1.887 | | Etotal =106.909 grad(E)=0.324 E(BOND)=29.863 E(ANGL)=25.031 | | E(DIHE)=6.873 E(IMPR)=8.018 E(VDW )=78.859 E(ELEC)=137.026 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=5.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.00013 -0.02722 -0.01397 ang. mom. [amu A/ps] : 92831.74367 -59135.23078-174327.69997 kin. ener. [Kcal/mol] : 0.31954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-15582.323 E(kin)=2127.509 temperature=124.933 | | Etotal =-17709.832 grad(E)=19.679 E(BOND)=1243.149 E(ANGL)=850.671 | | E(DIHE)=2877.825 E(IMPR)=188.079 E(VDW )=1338.051 E(ELEC)=-24277.351 | | E(HARM)=0.000 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=58.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16022.337 E(kin)=2159.006 temperature=126.782 | | Etotal =-18181.344 grad(E)=17.995 E(BOND)=1148.759 E(ANGL)=736.214 | | E(DIHE)=2874.702 E(IMPR)=160.930 E(VDW )=1371.672 E(ELEC)=-24547.954 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=68.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15867.702 E(kin)=2182.523 temperature=128.163 | | Etotal =-18050.225 grad(E)=18.365 E(BOND)=1184.578 E(ANGL)=737.106 | | E(DIHE)=2872.668 E(IMPR)=159.455 E(VDW )=1329.781 E(ELEC)=-24405.855 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=63.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.899 E(kin)=35.064 temperature=2.059 | | Etotal =109.738 grad(E)=0.349 E(BOND)=23.669 E(ANGL)=24.534 | | E(DIHE)=2.735 E(IMPR)=8.860 E(VDW )=20.413 E(ELEC)=78.300 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=2.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16119.190 E(kin)=2148.224 temperature=126.149 | | Etotal =-18267.413 grad(E)=17.754 E(BOND)=1149.197 E(ANGL)=709.068 | | E(DIHE)=2859.661 E(IMPR)=164.919 E(VDW )=1455.395 E(ELEC)=-24670.789 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=56.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16101.833 E(kin)=2139.872 temperature=125.659 | | Etotal =-18241.705 grad(E)=17.919 E(BOND)=1167.688 E(ANGL)=710.128 | | E(DIHE)=2865.736 E(IMPR)=157.262 E(VDW )=1425.187 E(ELEC)=-24640.833 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=65.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.051 E(kin)=20.861 temperature=1.225 | | Etotal =33.017 grad(E)=0.169 E(BOND)=19.261 E(ANGL)=13.083 | | E(DIHE)=4.180 E(IMPR)=6.885 E(VDW )=18.917 E(ELEC)=33.663 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.827 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15984.768 E(kin)=2161.197 temperature=126.911 | | Etotal =-18145.965 grad(E)=18.142 E(BOND)=1176.133 E(ANGL)=723.617 | | E(DIHE)=2869.202 E(IMPR)=158.359 E(VDW )=1377.484 E(ELEC)=-24523.344 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=64.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.263 E(kin)=35.876 temperature=2.107 | | Etotal =125.429 grad(E)=0.353 E(BOND)=23.172 E(ANGL)=23.843 | | E(DIHE)=4.949 E(IMPR)=8.010 E(VDW )=51.603 E(ELEC)=132.044 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16148.030 E(kin)=2141.242 temperature=125.739 | | Etotal =-18289.272 grad(E)=17.885 E(BOND)=1130.580 E(ANGL)=699.239 | | E(DIHE)=2872.783 E(IMPR)=153.133 E(VDW )=1467.412 E(ELEC)=-24686.159 | | E(HARM)=0.000 E(CDIH)=8.618 E(NCS )=0.000 E(NOE )=65.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16150.356 E(kin)=2132.665 temperature=125.236 | | Etotal =-18283.021 grad(E)=17.822 E(BOND)=1160.892 E(ANGL)=703.459 | | E(DIHE)=2869.008 E(IMPR)=156.951 E(VDW )=1489.531 E(ELEC)=-24733.162 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=61.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.955 E(kin)=16.684 temperature=0.980 | | Etotal =15.112 grad(E)=0.141 E(BOND)=22.267 E(ANGL)=10.029 | | E(DIHE)=3.610 E(IMPR)=5.698 E(VDW )=27.093 E(ELEC)=30.302 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=5.246 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16039.964 E(kin)=2151.686 temperature=126.353 | | Etotal =-18191.650 grad(E)=18.035 E(BOND)=1171.053 E(ANGL)=716.898 | | E(DIHE)=2869.138 E(IMPR)=157.890 E(VDW )=1414.833 E(ELEC)=-24593.283 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=63.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.601 E(kin)=33.642 temperature=1.976 | | Etotal =121.403 grad(E)=0.335 E(BOND)=23.976 E(ANGL)=22.424 | | E(DIHE)=4.548 E(IMPR)=7.350 E(VDW )=69.353 E(ELEC)=147.353 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16154.931 E(kin)=2130.401 temperature=125.103 | | Etotal =-18285.332 grad(E)=17.736 E(BOND)=1141.634 E(ANGL)=698.750 | | E(DIHE)=2868.842 E(IMPR)=169.064 E(VDW )=1482.081 E(ELEC)=-24715.812 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=61.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16163.869 E(kin)=2128.808 temperature=125.009 | | Etotal =-18292.677 grad(E)=17.812 E(BOND)=1157.982 E(ANGL)=705.318 | | E(DIHE)=2873.955 E(IMPR)=158.080 E(VDW )=1475.134 E(ELEC)=-24732.084 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=60.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.148 E(kin)=13.024 temperature=0.765 | | Etotal =13.288 grad(E)=0.099 E(BOND)=19.026 E(ANGL)=8.550 | | E(DIHE)=4.031 E(IMPR)=6.548 E(VDW )=12.484 E(ELEC)=19.906 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16070.940 E(kin)=2145.967 temperature=126.017 | | Etotal =-18216.907 grad(E)=17.980 E(BOND)=1167.785 E(ANGL)=714.003 | | E(DIHE)=2870.342 E(IMPR)=157.937 E(VDW )=1429.908 E(ELEC)=-24627.983 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=62.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.663 E(kin)=31.454 temperature=1.847 | | Etotal =114.070 grad(E)=0.310 E(BOND)=23.530 E(ANGL)=20.507 | | E(DIHE)=4.891 E(IMPR)=7.159 E(VDW )=65.788 E(ELEC)=141.407 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=4.125 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.00714 0.00455 -0.02063 ang. mom. [amu A/ps] : 47864.87311 78121.62551 113700.89431 kin. ener. [Kcal/mol] : 0.16974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-16548.152 E(kin)=1714.362 temperature=100.672 | | Etotal =-18262.514 grad(E)=17.852 E(BOND)=1141.634 E(ANGL)=721.568 | | E(DIHE)=2868.842 E(IMPR)=169.064 E(VDW )=1482.081 E(ELEC)=-24715.812 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=61.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17029.619 E(kin)=1720.592 temperature=101.038 | | Etotal =-18750.210 grad(E)=16.061 E(BOND)=1047.074 E(ANGL)=630.253 | | E(DIHE)=2858.725 E(IMPR)=143.141 E(VDW )=1541.736 E(ELEC)=-25038.568 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=61.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16853.490 E(kin)=1761.383 temperature=103.433 | | Etotal =-18614.872 grad(E)=16.486 E(BOND)=1074.866 E(ANGL)=644.642 | | E(DIHE)=2868.952 E(IMPR)=145.888 E(VDW )=1489.348 E(ELEC)=-24906.388 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=59.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.930 E(kin)=34.478 temperature=2.025 | | Etotal =124.550 grad(E)=0.386 E(BOND)=25.263 E(ANGL)=28.462 | | E(DIHE)=3.924 E(IMPR)=7.115 E(VDW )=34.294 E(ELEC)=98.227 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17101.519 E(kin)=1716.414 temperature=100.792 | | Etotal =-18817.934 grad(E)=15.843 E(BOND)=1043.915 E(ANGL)=619.518 | | E(DIHE)=2860.482 E(IMPR)=133.508 E(VDW )=1541.414 E(ELEC)=-25081.953 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=58.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17065.864 E(kin)=1711.492 temperature=100.503 | | Etotal =-18777.357 grad(E)=16.016 E(BOND)=1055.411 E(ANGL)=614.482 | | E(DIHE)=2863.735 E(IMPR)=136.518 E(VDW )=1572.633 E(ELEC)=-25086.802 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=59.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.501 E(kin)=14.033 temperature=0.824 | | Etotal =29.230 grad(E)=0.159 E(BOND)=11.667 E(ANGL)=10.707 | | E(DIHE)=3.154 E(IMPR)=5.297 E(VDW )=20.946 E(ELEC)=34.404 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16959.677 E(kin)=1736.437 temperature=101.968 | | Etotal =-18696.114 grad(E)=16.251 E(BOND)=1065.138 E(ANGL)=629.562 | | E(DIHE)=2866.344 E(IMPR)=141.203 E(VDW )=1530.991 E(ELEC)=-24996.595 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=59.420 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.130 E(kin)=36.264 temperature=2.130 | | Etotal =121.589 grad(E)=0.377 E(BOND)=21.950 E(ANGL)=26.263 | | E(DIHE)=4.413 E(IMPR)=7.829 E(VDW )=50.413 E(ELEC)=116.419 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=2.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17106.222 E(kin)=1711.955 temperature=100.530 | | Etotal =-18818.177 grad(E)=15.988 E(BOND)=1025.740 E(ANGL)=605.955 | | E(DIHE)=2868.004 E(IMPR)=134.504 E(VDW )=1535.842 E(ELEC)=-25060.712 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=66.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17101.643 E(kin)=1703.654 temperature=100.043 | | Etotal =-18805.298 grad(E)=15.932 E(BOND)=1051.728 E(ANGL)=615.869 | | E(DIHE)=2862.478 E(IMPR)=133.175 E(VDW )=1541.495 E(ELEC)=-25078.811 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=61.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.726 E(kin)=10.560 temperature=0.620 | | Etotal =12.110 grad(E)=0.102 E(BOND)=16.702 E(ANGL)=10.658 | | E(DIHE)=3.433 E(IMPR)=5.096 E(VDW )=7.976 E(ELEC)=12.245 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=4.122 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17006.999 E(kin)=1725.510 temperature=101.326 | | Etotal =-18732.509 grad(E)=16.145 E(BOND)=1060.668 E(ANGL)=624.998 | | E(DIHE)=2865.055 E(IMPR)=138.527 E(VDW )=1534.492 E(ELEC)=-25024.000 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=60.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.431 E(kin)=33.952 temperature=1.994 | | Etotal =112.044 grad(E)=0.348 E(BOND)=21.311 E(ANGL)=23.224 | | E(DIHE)=4.498 E(IMPR)=7.990 E(VDW )=41.714 E(ELEC)=102.896 | | E(HARM)=0.000 E(CDIH)=1.528 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 | ------------------------------------------------------------------------------- NBONDS: found 738874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17074.155 E(kin)=1692.883 temperature=99.410 | | Etotal =-18767.039 grad(E)=16.038 E(BOND)=1057.909 E(ANGL)=640.455 | | E(DIHE)=2858.815 E(IMPR)=138.312 E(VDW )=1555.175 E(ELEC)=-25094.162 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=70.477 | | 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)=-17094.958 E(kin)=1698.295 temperature=99.728 | | Etotal =-18793.253 grad(E)=15.947 E(BOND)=1050.907 E(ANGL)=620.219 | | E(DIHE)=2862.081 E(IMPR)=129.968 E(VDW )=1525.814 E(ELEC)=-25050.778 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=61.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.405 E(kin)=10.487 temperature=0.616 | | Etotal =15.216 grad(E)=0.096 E(BOND)=9.856 E(ANGL)=13.833 | | E(DIHE)=3.377 E(IMPR)=4.366 E(VDW )=21.768 E(ELEC)=21.356 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17028.989 E(kin)=1718.706 temperature=100.927 | | Etotal =-18747.695 grad(E)=16.095 E(BOND)=1058.228 E(ANGL)=623.803 | | E(DIHE)=2864.312 E(IMPR)=136.388 E(VDW )=1532.323 E(ELEC)=-25030.695 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=60.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.547 E(kin)=32.108 temperature=1.885 | | Etotal =100.822 grad(E)=0.317 E(BOND)=19.564 E(ANGL)=21.369 | | E(DIHE)=4.437 E(IMPR)=8.147 E(VDW )=37.916 E(ELEC)=90.494 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=3.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.01257 -0.00573 -0.00463 ang. mom. [amu A/ps] :-141267.50648-111955.36315 -74173.53693 kin. ener. [Kcal/mol] : 0.07248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-17478.928 E(kin)=1288.111 temperature=75.641 | | Etotal =-18767.039 grad(E)=16.038 E(BOND)=1057.909 E(ANGL)=640.455 | | E(DIHE)=2858.815 E(IMPR)=138.312 E(VDW )=1555.175 E(ELEC)=-25094.162 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=70.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17971.048 E(kin)=1301.790 temperature=76.444 | | Etotal =-19272.838 grad(E)=14.030 E(BOND)=961.724 E(ANGL)=527.536 | | E(DIHE)=2858.032 E(IMPR)=111.822 E(VDW )=1551.820 E(ELEC)=-25350.021 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=61.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17779.477 E(kin)=1337.291 temperature=78.529 | | Etotal =-19116.768 grad(E)=14.442 E(BOND)=977.505 E(ANGL)=552.047 | | E(DIHE)=2858.677 E(IMPR)=118.398 E(VDW )=1525.167 E(ELEC)=-25213.261 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=58.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.842 E(kin)=29.262 temperature=1.718 | | Etotal =124.674 grad(E)=0.461 E(BOND)=22.903 E(ANGL)=28.033 | | E(DIHE)=2.235 E(IMPR)=6.122 E(VDW )=22.148 E(ELEC)=86.920 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18036.010 E(kin)=1277.506 temperature=75.018 | | Etotal =-19313.516 grad(E)=13.741 E(BOND)=964.876 E(ANGL)=504.702 | | E(DIHE)=2852.167 E(IMPR)=121.097 E(VDW )=1599.367 E(ELEC)=-25421.008 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=59.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18009.896 E(kin)=1284.231 temperature=75.413 | | Etotal =-19294.127 grad(E)=13.842 E(BOND)=955.774 E(ANGL)=521.949 | | E(DIHE)=2855.536 E(IMPR)=113.859 E(VDW )=1566.719 E(ELEC)=-25374.781 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=60.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.769 E(kin)=13.505 temperature=0.793 | | Etotal =18.168 grad(E)=0.197 E(BOND)=16.375 E(ANGL)=9.538 | | E(DIHE)=2.355 E(IMPR)=3.711 E(VDW )=10.630 E(ELEC)=18.627 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.186 | | 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)=-17894.687 E(kin)=1310.761 temperature=76.971 | | Etotal =-19205.447 grad(E)=14.142 E(BOND)=966.640 E(ANGL)=536.998 | | E(DIHE)=2857.106 E(IMPR)=116.129 E(VDW )=1545.943 E(ELEC)=-25294.021 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=59.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.446 E(kin)=34.974 temperature=2.054 | | Etotal =125.702 grad(E)=0.464 E(BOND)=22.680 E(ANGL)=25.785 | | E(DIHE)=2.782 E(IMPR)=5.547 E(VDW )=27.081 E(ELEC)=102.339 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18026.291 E(kin)=1294.118 temperature=75.994 | | Etotal =-19320.409 grad(E)=13.669 E(BOND)=949.505 E(ANGL)=527.319 | | E(DIHE)=2851.640 E(IMPR)=114.872 E(VDW )=1665.262 E(ELEC)=-25492.987 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=57.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18037.889 E(kin)=1276.422 temperature=74.955 | | Etotal =-19314.311 grad(E)=13.766 E(BOND)=952.136 E(ANGL)=516.902 | | E(DIHE)=2854.139 E(IMPR)=115.318 E(VDW )=1659.429 E(ELEC)=-25476.048 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=57.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.560 E(kin)=10.942 temperature=0.643 | | Etotal =12.313 grad(E)=0.101 E(BOND)=12.694 E(ANGL)=6.602 | | E(DIHE)=2.580 E(IMPR)=4.223 E(VDW )=29.916 E(ELEC)=27.940 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=3.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17942.421 E(kin)=1299.315 temperature=76.299 | | Etotal =-19241.735 grad(E)=14.017 E(BOND)=961.805 E(ANGL)=530.299 | | E(DIHE)=2856.117 E(IMPR)=115.859 E(VDW )=1583.772 E(ELEC)=-25354.697 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=58.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.807 E(kin)=33.427 temperature=1.963 | | Etotal =114.970 grad(E)=0.422 E(BOND)=21.057 E(ANGL)=23.399 | | E(DIHE)=3.055 E(IMPR)=5.158 E(VDW )=60.409 E(ELEC)=120.853 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17986.074 E(kin)=1273.969 temperature=74.811 | | Etotal =-19260.043 grad(E)=13.947 E(BOND)=968.659 E(ANGL)=524.184 | | E(DIHE)=2857.496 E(IMPR)=127.453 E(VDW )=1633.916 E(ELEC)=-25430.450 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=53.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18025.575 E(kin)=1271.930 temperature=74.691 | | Etotal =-19297.505 grad(E)=13.801 E(BOND)=953.578 E(ANGL)=520.333 | | E(DIHE)=2855.970 E(IMPR)=120.608 E(VDW )=1630.816 E(ELEC)=-25443.071 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=57.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.802 E(kin)=10.506 temperature=0.617 | | Etotal =23.532 grad(E)=0.106 E(BOND)=12.257 E(ANGL)=9.747 | | E(DIHE)=2.794 E(IMPR)=4.131 E(VDW )=19.445 E(ELEC)=31.642 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=3.924 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17963.209 E(kin)=1292.469 temperature=75.897 | | Etotal =-19255.678 grad(E)=13.963 E(BOND)=959.748 E(ANGL)=527.808 | | E(DIHE)=2856.081 E(IMPR)=117.046 E(VDW )=1595.533 E(ELEC)=-25376.790 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=58.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.913 E(kin)=31.721 temperature=1.863 | | Etotal =103.127 grad(E)=0.381 E(BOND)=19.565 E(ANGL)=21.284 | | E(DIHE)=2.993 E(IMPR)=5.334 E(VDW )=56.977 E(ELEC)=112.556 | | E(HARM)=0.000 E(CDIH)=1.288 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : 0.01088 -0.01404 0.01984 ang. mom. [amu A/ps] :-123818.40119 -55070.21700 19136.97772 kin. ener. [Kcal/mol] : 0.24207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-18404.672 E(kin)=855.371 temperature=50.230 | | Etotal =-19260.043 grad(E)=13.947 E(BOND)=968.659 E(ANGL)=524.184 | | E(DIHE)=2857.496 E(IMPR)=127.453 E(VDW )=1633.916 E(ELEC)=-25430.450 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=53.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18882.593 E(kin)=875.391 temperature=51.405 | | Etotal =-19757.984 grad(E)=11.260 E(BOND)=857.514 E(ANGL)=442.908 | | E(DIHE)=2844.707 E(IMPR)=98.282 E(VDW )=1650.711 E(ELEC)=-25715.202 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=57.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18710.213 E(kin)=909.756 temperature=53.423 | | Etotal =-19619.969 grad(E)=11.847 E(BOND)=873.082 E(ANGL)=448.360 | | E(DIHE)=2852.876 E(IMPR)=105.637 E(VDW )=1614.697 E(ELEC)=-25579.373 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=57.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.024 E(kin)=34.529 temperature=2.028 | | Etotal =122.221 grad(E)=0.580 E(BOND)=24.096 E(ANGL)=20.293 | | E(DIHE)=3.950 E(IMPR)=6.551 E(VDW )=19.516 E(ELEC)=93.141 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18962.062 E(kin)=856.429 temperature=50.292 | | Etotal =-19818.490 grad(E)=10.952 E(BOND)=869.573 E(ANGL)=406.723 | | E(DIHE)=2847.416 E(IMPR)=96.685 E(VDW )=1717.317 E(ELEC)=-25821.832 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=59.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18931.642 E(kin)=860.599 temperature=50.537 | | Etotal =-19792.241 grad(E)=11.167 E(BOND)=853.575 E(ANGL)=425.600 | | E(DIHE)=2851.961 E(IMPR)=96.758 E(VDW )=1700.784 E(ELEC)=-25782.304 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=55.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.930 E(kin)=11.904 temperature=0.699 | | Etotal =21.945 grad(E)=0.263 E(BOND)=15.702 E(ANGL)=10.481 | | E(DIHE)=3.419 E(IMPR)=3.217 E(VDW )=19.349 E(ELEC)=36.764 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18820.928 E(kin)=885.177 temperature=51.980 | | Etotal =-19706.105 grad(E)=11.507 E(BOND)=863.328 E(ANGL)=436.980 | | E(DIHE)=2852.418 E(IMPR)=101.198 E(VDW )=1657.740 E(ELEC)=-25680.838 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=56.758 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.146 E(kin)=35.652 temperature=2.094 | | Etotal =123.000 grad(E)=0.564 E(BOND)=22.555 E(ANGL)=19.757 | | E(DIHE)=3.722 E(IMPR)=6.808 E(VDW )=47.227 E(ELEC)=123.728 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=3.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18955.885 E(kin)=860.379 temperature=50.524 | | Etotal =-19816.263 grad(E)=11.022 E(BOND)=843.942 E(ANGL)=421.353 | | E(DIHE)=2851.330 E(IMPR)=93.231 E(VDW )=1666.019 E(ELEC)=-25754.385 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=57.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18962.753 E(kin)=850.903 temperature=49.967 | | Etotal =-19813.656 grad(E)=11.074 E(BOND)=850.624 E(ANGL)=423.895 | | E(DIHE)=2846.418 E(IMPR)=94.225 E(VDW )=1679.711 E(ELEC)=-25773.349 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=59.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.573 E(kin)=9.927 temperature=0.583 | | Etotal =10.856 grad(E)=0.214 E(BOND)=13.510 E(ANGL)=6.634 | | E(DIHE)=2.428 E(IMPR)=2.629 E(VDW )=13.322 E(ELEC)=17.422 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=2.947 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18868.203 E(kin)=873.753 temperature=51.309 | | Etotal =-19741.956 grad(E)=11.362 E(BOND)=859.093 E(ANGL)=432.618 | | E(DIHE)=2850.418 E(IMPR)=98.874 E(VDW )=1665.064 E(ELEC)=-25711.675 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=57.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.810 E(kin)=33.783 temperature=1.984 | | Etotal =112.676 grad(E)=0.519 E(BOND)=20.877 E(ANGL)=17.690 | | E(DIHE)=4.382 E(IMPR)=6.634 E(VDW )=40.661 E(ELEC)=110.493 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=3.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18906.705 E(kin)=837.866 temperature=49.202 | | Etotal =-19744.571 grad(E)=11.443 E(BOND)=850.178 E(ANGL)=438.217 | | E(DIHE)=2857.994 E(IMPR)=95.205 E(VDW )=1696.964 E(ELEC)=-25749.971 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=61.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18936.442 E(kin)=845.109 temperature=49.627 | | Etotal =-19781.551 grad(E)=11.165 E(BOND)=851.379 E(ANGL)=429.156 | | E(DIHE)=2853.925 E(IMPR)=93.979 E(VDW )=1676.210 E(ELEC)=-25749.514 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.551 E(kin)=6.914 temperature=0.406 | | Etotal =19.384 grad(E)=0.120 E(BOND)=13.168 E(ANGL)=7.290 | | E(DIHE)=1.887 E(IMPR)=2.426 E(VDW )=12.018 E(ELEC)=12.669 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18885.263 E(kin)=866.592 temperature=50.888 | | Etotal =-19751.854 grad(E)=11.313 E(BOND)=857.165 E(ANGL)=431.753 | | E(DIHE)=2851.295 E(IMPR)=97.650 E(VDW )=1667.850 E(ELEC)=-25721.135 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=57.659 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.586 E(kin)=31.965 temperature=1.877 | | Etotal =99.548 grad(E)=0.461 E(BOND)=19.529 E(ANGL)=15.819 | | E(DIHE)=4.195 E(IMPR)=6.242 E(VDW )=36.047 E(ELEC)=97.289 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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 5713 SELRPN: 979 atoms have been selected out of 5713 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 5713 SELRPN: 979 atoms have been selected out of 5713 SELRPN: 979 atoms have been selected out of 5713 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 SELRPN: 5713 atoms have been selected out of 5713 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 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 SELRPN: 10 atoms have been selected out of 5713 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 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 SELRPN: 7 atoms have been selected out of 5713 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 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 SELRPN: 12 atoms have been selected out of 5713 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 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 SELRPN: 5 atoms have been selected out of 5713 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 119 atoms have been selected out of 5713 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 SELRPN: 124 atoms have been selected out of 5713 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5713 atoms have been selected out of 5713 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= 17139 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 velocity [A/ps] : -0.00926 -0.00099 -0.02149 ang. mom. [amu A/ps] : 20012.45426 -8406.18642 -9963.29976 kin. ener. [Kcal/mol] : 0.18723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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)=-19324.510 E(kin)=420.061 temperature=24.667 | | Etotal =-19744.571 grad(E)=11.443 E(BOND)=850.178 E(ANGL)=438.217 | | E(DIHE)=2857.994 E(IMPR)=95.205 E(VDW )=1696.964 E(ELEC)=-25749.971 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=61.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19797.077 E(kin)=446.963 temperature=26.247 | | Etotal =-20244.040 grad(E)=7.806 E(BOND)=741.098 E(ANGL)=334.747 | | E(DIHE)=2840.347 E(IMPR)=71.479 E(VDW )=1684.903 E(ELEC)=-25976.608 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=55.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19626.437 E(kin)=483.477 temperature=28.391 | | Etotal =-20109.914 grad(E)=8.588 E(BOND)=766.353 E(ANGL)=355.457 | | E(DIHE)=2847.020 E(IMPR)=76.533 E(VDW )=1659.318 E(ELEC)=-25878.227 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=58.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.434 E(kin)=33.214 temperature=1.950 | | Etotal =118.084 grad(E)=0.734 E(BOND)=19.320 E(ANGL)=22.101 | | E(DIHE)=4.976 E(IMPR)=3.931 E(VDW )=15.073 E(ELEC)=70.354 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19860.042 E(kin)=429.029 temperature=25.194 | | Etotal =-20289.072 grad(E)=7.427 E(BOND)=755.025 E(ANGL)=324.881 | | E(DIHE)=2837.353 E(IMPR)=74.755 E(VDW )=1780.823 E(ELEC)=-26126.577 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=60.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19834.214 E(kin)=432.895 temperature=25.421 | | Etotal =-20267.109 grad(E)=7.715 E(BOND)=749.360 E(ANGL)=330.906 | | E(DIHE)=2838.515 E(IMPR)=72.717 E(VDW )=1742.074 E(ELEC)=-26063.147 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=57.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.717 E(kin)=9.366 temperature=0.550 | | Etotal =18.258 grad(E)=0.274 E(BOND)=7.602 E(ANGL)=6.153 | | E(DIHE)=1.361 E(IMPR)=1.276 E(VDW )=26.872 E(ELEC)=40.988 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19730.326 E(kin)=458.186 temperature=26.906 | | Etotal =-20188.512 grad(E)=8.151 E(BOND)=757.857 E(ANGL)=343.181 | | E(DIHE)=2842.767 E(IMPR)=74.625 E(VDW )=1700.696 E(ELEC)=-25970.687 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=57.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.220 E(kin)=35.144 temperature=2.064 | | Etotal =115.396 grad(E)=0.706 E(BOND)=16.962 E(ANGL)=20.343 | | E(DIHE)=5.603 E(IMPR)=3.490 E(VDW )=46.763 E(ELEC)=108.921 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=1.842 | | 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 747525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19855.556 E(kin)=433.521 temperature=25.457 | | Etotal =-20289.077 grad(E)=7.541 E(BOND)=740.282 E(ANGL)=335.845 | | E(DIHE)=2836.722 E(IMPR)=73.825 E(VDW )=1751.903 E(ELEC)=-26090.049 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=57.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19858.813 E(kin)=425.441 temperature=24.983 | | Etotal =-20284.254 grad(E)=7.612 E(BOND)=746.903 E(ANGL)=330.309 | | E(DIHE)=2840.383 E(IMPR)=72.689 E(VDW )=1766.333 E(ELEC)=-26101.929 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=55.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.053 E(kin)=6.616 temperature=0.389 | | Etotal =6.768 grad(E)=0.166 E(BOND)=5.267 E(ANGL)=4.245 | | E(DIHE)=1.928 E(IMPR)=1.868 E(VDW )=5.630 E(ELEC)=8.054 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=2.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19773.155 E(kin)=447.271 temperature=26.265 | | Etotal =-20220.426 grad(E)=7.972 E(BOND)=754.205 E(ANGL)=338.891 | | E(DIHE)=2841.972 E(IMPR)=73.979 E(VDW )=1722.575 E(ELEC)=-26014.434 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=57.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.879 E(kin)=32.806 temperature=1.926 | | Etotal =104.545 grad(E)=0.637 E(BOND)=15.090 E(ANGL)=17.853 | | E(DIHE)=4.840 E(IMPR)=3.181 E(VDW )=49.252 E(ELEC)=108.436 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19820.184 E(kin)=417.679 temperature=24.527 | | Etotal =-20237.863 grad(E)=7.932 E(BOND)=755.150 E(ANGL)=339.026 | | E(DIHE)=2843.786 E(IMPR)=80.009 E(VDW )=1747.396 E(ELEC)=-26062.823 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=53.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19843.259 E(kin)=421.200 temperature=24.734 | | Etotal =-20264.459 grad(E)=7.683 E(BOND)=746.842 E(ANGL)=329.768 | | E(DIHE)=2843.499 E(IMPR)=76.273 E(VDW )=1741.489 E(ELEC)=-26063.857 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=55.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.069 E(kin)=4.994 temperature=0.293 | | Etotal =13.649 grad(E)=0.120 E(BOND)=5.780 E(ANGL)=5.198 | | E(DIHE)=2.006 E(IMPR)=2.179 E(VDW )=5.282 E(ELEC)=11.224 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19790.681 E(kin)=440.753 temperature=25.882 | | Etotal =-20231.434 grad(E)=7.900 E(BOND)=752.365 E(ANGL)=336.610 | | E(DIHE)=2842.354 E(IMPR)=74.553 E(VDW )=1727.303 E(ELEC)=-26026.790 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=56.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.979 E(kin)=30.674 temperature=1.801 | | Etotal =92.776 grad(E)=0.569 E(BOND)=13.759 E(ANGL)=16.168 | | E(DIHE)=4.361 E(IMPR)=3.124 E(VDW )=43.513 E(ELEC)=96.480 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=2.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.23499 -25.06612 25.69200 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= 17139 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20237.863 grad(E)=7.932 E(BOND)=755.150 E(ANGL)=339.026 | | E(DIHE)=2843.786 E(IMPR)=80.009 E(VDW )=1747.396 E(ELEC)=-26062.823 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=53.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20245.673 grad(E)=7.690 E(BOND)=751.439 E(ANGL)=335.743 | | E(DIHE)=2843.754 E(IMPR)=79.420 E(VDW )=1747.253 E(ELEC)=-26062.832 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=53.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20305.041 grad(E)=5.670 E(BOND)=722.375 E(ANGL)=311.438 | | E(DIHE)=2843.507 E(IMPR)=75.288 E(VDW )=1746.048 E(ELEC)=-26062.918 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=53.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20367.435 grad(E)=4.450 E(BOND)=683.727 E(ANGL)=292.054 | | E(DIHE)=2843.228 E(IMPR)=74.228 E(VDW )=1743.670 E(ELEC)=-26063.140 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=53.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20382.169 grad(E)=7.752 E(BOND)=661.620 E(ANGL)=284.873 | | E(DIHE)=2843.192 E(IMPR)=92.411 E(VDW )=1741.231 E(ELEC)=-26064.216 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=53.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20392.311 grad(E)=4.412 E(BOND)=667.759 E(ANGL)=286.989 | | E(DIHE)=2843.178 E(IMPR)=72.701 E(VDW )=1742.130 E(ELEC)=-26063.796 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=53.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20425.298 grad(E)=2.275 E(BOND)=654.727 E(ANGL)=278.255 | | E(DIHE)=2843.062 E(IMPR)=65.125 E(VDW )=1740.188 E(ELEC)=-26065.488 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=53.811 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20429.887 grad(E)=2.570 E(BOND)=654.003 E(ANGL)=276.221 | | E(DIHE)=2843.062 E(IMPR)=64.995 E(VDW )=1739.277 E(ELEC)=-26066.403 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=53.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20442.971 grad(E)=2.695 E(BOND)=650.346 E(ANGL)=273.136 | | E(DIHE)=2842.459 E(IMPR)=64.218 E(VDW )=1737.381 E(ELEC)=-26069.568 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=54.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20442.980 grad(E)=2.766 E(BOND)=650.312 E(ANGL)=273.092 | | E(DIHE)=2842.448 E(IMPR)=64.427 E(VDW )=1737.332 E(ELEC)=-26069.652 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=54.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20457.282 grad(E)=2.604 E(BOND)=647.695 E(ANGL)=269.779 | | E(DIHE)=2842.193 E(IMPR)=63.670 E(VDW )=1734.562 E(ELEC)=-26074.471 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=54.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20457.405 grad(E)=2.855 E(BOND)=647.762 E(ANGL)=269.620 | | E(DIHE)=2842.173 E(IMPR)=64.382 E(VDW )=1734.296 E(ELEC)=-26074.960 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=54.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20474.294 grad(E)=1.972 E(BOND)=646.816 E(ANGL)=265.327 | | E(DIHE)=2842.523 E(IMPR)=61.768 E(VDW )=1730.977 E(ELEC)=-26081.206 | | E(HARM)=0.000 E(CDIH)=4.879 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-20474.802 grad(E)=2.305 E(BOND)=647.412 E(ANGL)=264.937 | | E(DIHE)=2842.639 E(IMPR)=62.790 E(VDW )=1730.354 E(ELEC)=-26082.486 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=54.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-20488.199 grad(E)=2.170 E(BOND)=646.477 E(ANGL)=261.660 | | E(DIHE)=2843.404 E(IMPR)=61.794 E(VDW )=1727.357 E(ELEC)=-26088.543 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=54.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20488.658 grad(E)=2.602 E(BOND)=647.034 E(ANGL)=261.370 | | E(DIHE)=2843.598 E(IMPR)=62.766 E(VDW )=1726.747 E(ELEC)=-26089.882 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=54.809 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20501.934 grad(E)=2.857 E(BOND)=649.194 E(ANGL)=258.788 | | E(DIHE)=2843.784 E(IMPR)=62.631 E(VDW )=1723.406 E(ELEC)=-26099.581 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=54.838 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20501.957 grad(E)=2.741 E(BOND)=649.001 E(ANGL)=258.822 | | E(DIHE)=2843.773 E(IMPR)=62.281 E(VDW )=1723.525 E(ELEC)=-26099.194 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=54.836 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20517.028 grad(E)=2.543 E(BOND)=649.989 E(ANGL)=257.159 | | E(DIHE)=2843.257 E(IMPR)=62.222 E(VDW )=1720.516 E(ELEC)=-26110.045 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=54.823 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20517.298 grad(E)=2.902 E(BOND)=650.614 E(ANGL)=257.298 | | E(DIHE)=2843.191 E(IMPR)=63.273 E(VDW )=1720.122 E(ELEC)=-26111.697 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=54.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20527.759 grad(E)=3.141 E(BOND)=653.942 E(ANGL)=257.808 | | E(DIHE)=2843.111 E(IMPR)=64.103 E(VDW )=1717.376 E(ELEC)=-26124.143 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=54.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20528.940 grad(E)=2.276 E(BOND)=652.404 E(ANGL)=257.283 | | E(DIHE)=2843.114 E(IMPR)=61.473 E(VDW )=1717.937 E(ELEC)=-26121.150 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=54.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20539.278 grad(E)=1.361 E(BOND)=651.823 E(ANGL)=255.303 | | E(DIHE)=2843.337 E(IMPR)=59.998 E(VDW )=1716.554 E(ELEC)=-26126.274 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=54.885 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20541.813 grad(E)=1.640 E(BOND)=653.596 E(ANGL)=254.866 | | E(DIHE)=2843.569 E(IMPR)=60.795 E(VDW )=1715.654 E(ELEC)=-26130.342 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=54.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-20549.142 grad(E)=1.616 E(BOND)=653.118 E(ANGL)=253.108 | | E(DIHE)=2842.888 E(IMPR)=61.241 E(VDW )=1714.601 E(ELEC)=-26133.981 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=54.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20549.212 grad(E)=1.782 E(BOND)=653.253 E(ANGL)=253.031 | | E(DIHE)=2842.825 E(IMPR)=61.677 E(VDW )=1714.505 E(ELEC)=-26134.371 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-20555.845 grad(E)=2.376 E(BOND)=652.221 E(ANGL)=252.613 | | E(DIHE)=2842.406 E(IMPR)=62.374 E(VDW )=1713.527 E(ELEC)=-26138.594 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=54.748 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20555.917 grad(E)=2.147 E(BOND)=652.184 E(ANGL)=252.567 | | E(DIHE)=2842.442 E(IMPR)=61.862 E(VDW )=1713.602 E(ELEC)=-26138.201 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=54.757 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20564.131 grad(E)=1.463 E(BOND)=650.796 E(ANGL)=253.083 | | E(DIHE)=2842.356 E(IMPR)=59.794 E(VDW )=1712.923 E(ELEC)=-26142.509 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=54.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20564.568 grad(E)=1.782 E(BOND)=650.819 E(ANGL)=253.537 | | E(DIHE)=2842.351 E(IMPR)=60.307 E(VDW )=1712.791 E(ELEC)=-26143.752 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=54.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20572.638 grad(E)=1.118 E(BOND)=648.450 E(ANGL)=253.692 | | E(DIHE)=2841.883 E(IMPR)=59.088 E(VDW )=1712.849 E(ELEC)=-26147.811 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=54.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20573.793 grad(E)=1.430 E(BOND)=648.389 E(ANGL)=254.439 | | E(DIHE)=2841.660 E(IMPR)=59.572 E(VDW )=1713.005 E(ELEC)=-26150.026 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=54.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20577.472 grad(E)=2.415 E(BOND)=647.192 E(ANGL)=253.102 | | E(DIHE)=2841.801 E(IMPR)=61.419 E(VDW )=1713.348 E(ELEC)=-26153.267 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=54.148 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20578.090 grad(E)=1.708 E(BOND)=647.145 E(ANGL)=253.264 | | E(DIHE)=2841.755 E(IMPR)=59.916 E(VDW )=1713.223 E(ELEC)=-26152.379 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=54.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20582.269 grad(E)=1.504 E(BOND)=646.663 E(ANGL)=252.338 | | E(DIHE)=2841.833 E(IMPR)=59.885 E(VDW )=1713.480 E(ELEC)=-26155.207 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=53.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20582.272 grad(E)=1.463 E(BOND)=646.655 E(ANGL)=252.347 | | E(DIHE)=2841.830 E(IMPR)=59.812 E(VDW )=1713.471 E(ELEC)=-26155.133 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=53.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20587.305 grad(E)=1.090 E(BOND)=646.318 E(ANGL)=251.665 | | E(DIHE)=2841.571 E(IMPR)=59.368 E(VDW )=1713.815 E(ELEC)=-26158.574 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=53.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-20590.928 grad(E)=1.522 E(BOND)=647.536 E(ANGL)=251.761 | | E(DIHE)=2841.154 E(IMPR)=60.576 E(VDW )=1714.687 E(ELEC)=-26164.844 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=53.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-20594.830 grad(E)=2.992 E(BOND)=650.315 E(ANGL)=252.953 | | E(DIHE)=2841.074 E(IMPR)=63.684 E(VDW )=1717.140 E(ELEC)=-26178.277 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=53.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-20596.515 grad(E)=1.856 E(BOND)=648.665 E(ANGL)=252.068 | | E(DIHE)=2841.073 E(IMPR)=60.805 E(VDW )=1716.179 E(ELEC)=-26173.529 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=53.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20601.121 grad(E)=1.790 E(BOND)=650.698 E(ANGL)=252.568 | | E(DIHE)=2841.060 E(IMPR)=60.398 E(VDW )=1718.006 E(ELEC)=-26182.302 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=53.559 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20601.268 grad(E)=1.496 E(BOND)=650.236 E(ANGL)=252.387 | | E(DIHE)=2841.058 E(IMPR)=59.922 E(VDW )=1717.711 E(ELEC)=-26180.994 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=53.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-20605.688 grad(E)=1.037 E(BOND)=650.236 E(ANGL)=251.641 | | E(DIHE)=2840.930 E(IMPR)=59.132 E(VDW )=1718.859 E(ELEC)=-26185.041 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=53.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-20606.724 grad(E)=1.425 E(BOND)=650.899 E(ANGL)=251.481 | | E(DIHE)=2840.872 E(IMPR)=59.666 E(VDW )=1719.823 E(ELEC)=-26188.155 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=53.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20610.034 grad(E)=2.083 E(BOND)=651.243 E(ANGL)=250.439 | | E(DIHE)=2840.795 E(IMPR)=60.536 E(VDW )=1721.926 E(ELEC)=-26193.912 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=54.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-20610.448 grad(E)=1.521 E(BOND)=650.913 E(ANGL)=250.549 | | E(DIHE)=2840.809 E(IMPR)=59.517 E(VDW )=1721.372 E(ELEC)=-26192.478 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=54.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20614.224 grad(E)=1.197 E(BOND)=651.134 E(ANGL)=249.735 | | E(DIHE)=2840.828 E(IMPR)=58.950 E(VDW )=1723.133 E(ELEC)=-26197.039 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=54.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20614.224 grad(E)=1.214 E(BOND)=651.149 E(ANGL)=249.731 | | E(DIHE)=2840.829 E(IMPR)=58.974 E(VDW )=1723.159 E(ELEC)=-26197.104 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=54.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-20617.647 grad(E)=0.873 E(BOND)=651.021 E(ANGL)=249.226 | | E(DIHE)=2840.784 E(IMPR)=58.577 E(VDW )=1724.305 E(ELEC)=-26200.670 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=54.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20618.386 grad(E)=1.223 E(BOND)=651.420 E(ANGL)=249.204 | | E(DIHE)=2840.772 E(IMPR)=59.108 E(VDW )=1725.189 E(ELEC)=-26203.258 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=54.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-20621.618 grad(E)=1.711 E(BOND)=651.192 E(ANGL)=248.918 | | E(DIHE)=2840.661 E(IMPR)=60.068 E(VDW )=1727.258 E(ELEC)=-26208.964 | | E(HARM)=0.000 E(CDIH)=4.714 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-20621.787 grad(E)=1.382 E(BOND)=651.092 E(ANGL)=248.872 | | E(DIHE)=2840.677 E(IMPR)=59.405 E(VDW )=1726.862 E(ELEC)=-26207.926 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20625.985 grad(E)=0.955 E(BOND)=650.275 E(ANGL)=248.517 | | E(DIHE)=2840.604 E(IMPR)=58.277 E(VDW )=1728.521 E(ELEC)=-26211.518 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=54.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-20626.228 grad(E)=1.172 E(BOND)=650.320 E(ANGL)=248.600 | | E(DIHE)=2840.593 E(IMPR)=58.420 E(VDW )=1729.063 E(ELEC)=-26212.610 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=54.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-20629.501 grad(E)=1.238 E(BOND)=648.984 E(ANGL)=247.705 | | E(DIHE)=2840.329 E(IMPR)=58.588 E(VDW )=1730.701 E(ELEC)=-26215.320 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=54.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20629.504 grad(E)=1.276 E(BOND)=648.969 E(ANGL)=247.694 | | E(DIHE)=2840.321 E(IMPR)=58.643 E(VDW )=1730.755 E(ELEC)=-26215.405 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=54.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20631.114 grad(E)=1.726 E(BOND)=648.892 E(ANGL)=247.493 | | E(DIHE)=2839.940 E(IMPR)=59.517 E(VDW )=1732.635 E(ELEC)=-26219.191 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=54.543 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-20631.676 grad(E)=1.056 E(BOND)=648.698 E(ANGL)=247.443 | | E(DIHE)=2840.065 E(IMPR)=58.488 E(VDW )=1731.981 E(ELEC)=-26217.916 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=54.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20633.835 grad(E)=0.752 E(BOND)=648.885 E(ANGL)=247.239 | | E(DIHE)=2839.935 E(IMPR)=58.286 E(VDW )=1732.956 E(ELEC)=-26220.638 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=54.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-20634.476 grad(E)=1.054 E(BOND)=649.422 E(ANGL)=247.295 | | E(DIHE)=2839.833 E(IMPR)=58.763 E(VDW )=1733.884 E(ELEC)=-26223.132 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=54.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-20636.766 grad(E)=1.482 E(BOND)=650.580 E(ANGL)=247.470 | | E(DIHE)=2839.723 E(IMPR)=59.172 E(VDW )=1735.878 E(ELEC)=-26228.990 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=54.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20636.845 grad(E)=1.243 E(BOND)=650.318 E(ANGL)=247.383 | | E(DIHE)=2839.738 E(IMPR)=58.838 E(VDW )=1735.560 E(ELEC)=-26228.087 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=54.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20639.245 grad(E)=1.008 E(BOND)=651.029 E(ANGL)=247.568 | | E(DIHE)=2839.641 E(IMPR)=58.402 E(VDW )=1737.246 E(ELEC)=-26232.573 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=54.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-20639.245 grad(E)=1.021 E(BOND)=651.045 E(ANGL)=247.575 | | E(DIHE)=2839.639 E(IMPR)=58.417 E(VDW )=1737.270 E(ELEC)=-26232.634 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=54.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20641.601 grad(E)=0.692 E(BOND)=650.748 E(ANGL)=247.332 | | E(DIHE)=2839.499 E(IMPR)=57.730 E(VDW )=1738.471 E(ELEC)=-26234.916 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=54.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-20642.232 grad(E)=0.936 E(BOND)=650.943 E(ANGL)=247.426 | | E(DIHE)=2839.395 E(IMPR)=57.677 E(VDW )=1739.538 E(ELEC)=-26236.855 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=54.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20643.825 grad(E)=1.668 E(BOND)=651.344 E(ANGL)=247.388 | | E(DIHE)=2839.295 E(IMPR)=58.355 E(VDW )=1741.650 E(ELEC)=-26241.539 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=54.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20644.074 grad(E)=1.194 E(BOND)=651.100 E(ANGL)=247.314 | | E(DIHE)=2839.318 E(IMPR)=57.741 E(VDW )=1741.068 E(ELEC)=-26240.281 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=54.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20646.150 grad(E)=0.795 E(BOND)=651.884 E(ANGL)=247.456 | | E(DIHE)=2839.218 E(IMPR)=57.243 E(VDW )=1742.760 E(ELEC)=-26244.383 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=54.824 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20646.185 grad(E)=0.891 E(BOND)=652.067 E(ANGL)=247.522 | | E(DIHE)=2839.205 E(IMPR)=57.314 E(VDW )=1743.015 E(ELEC)=-26244.981 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=54.834 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-20648.043 grad(E)=0.651 E(BOND)=652.189 E(ANGL)=247.493 | | E(DIHE)=2838.997 E(IMPR)=57.306 E(VDW )=1744.132 E(ELEC)=-26247.842 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=54.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-20648.922 grad(E)=0.944 E(BOND)=652.822 E(ANGL)=247.800 | | E(DIHE)=2838.744 E(IMPR)=57.931 E(VDW )=1745.650 E(ELEC)=-26251.580 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=54.926 | | 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= 0.0004 ----------------------- | Etotal =-20650.845 grad(E)=1.334 E(BOND)=652.564 E(ANGL)=247.693 | | E(DIHE)=2838.846 E(IMPR)=58.097 E(VDW )=1748.699 E(ELEC)=-26256.466 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=54.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-20651.032 grad(E)=1.007 E(BOND)=652.482 E(ANGL)=247.623 | | E(DIHE)=2838.815 E(IMPR)=57.700 E(VDW )=1747.981 E(ELEC)=-26255.347 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=54.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20652.491 grad(E)=1.290 E(BOND)=651.743 E(ANGL)=247.042 | | E(DIHE)=2839.063 E(IMPR)=57.944 E(VDW )=1750.402 E(ELEC)=-26258.344 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-20652.644 grad(E)=0.957 E(BOND)=651.833 E(ANGL)=247.119 | | E(DIHE)=2839.001 E(IMPR)=57.552 E(VDW )=1749.820 E(ELEC)=-26257.639 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-20654.563 grad(E)=0.639 E(BOND)=651.282 E(ANGL)=246.591 | | E(DIHE)=2839.011 E(IMPR)=57.168 E(VDW )=1751.605 E(ELEC)=-26259.794 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=54.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-20654.798 grad(E)=0.824 E(BOND)=651.216 E(ANGL)=246.469 | | E(DIHE)=2839.025 E(IMPR)=57.306 E(VDW )=1752.508 E(ELEC)=-26260.855 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=54.855 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-20656.514 grad(E)=0.881 E(BOND)=651.168 E(ANGL)=246.646 | | E(DIHE)=2839.155 E(IMPR)=56.916 E(VDW )=1754.584 E(ELEC)=-26264.369 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=54.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20656.522 grad(E)=0.944 E(BOND)=651.194 E(ANGL)=246.679 | | E(DIHE)=2839.166 E(IMPR)=56.951 E(VDW )=1754.741 E(ELEC)=-26264.630 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=54.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20657.674 grad(E)=1.118 E(BOND)=651.677 E(ANGL)=247.191 | | E(DIHE)=2839.162 E(IMPR)=56.974 E(VDW )=1756.949 E(ELEC)=-26268.879 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=54.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-20657.816 grad(E)=0.808 E(BOND)=651.477 E(ANGL)=247.008 | | E(DIHE)=2839.160 E(IMPR)=56.688 E(VDW )=1756.391 E(ELEC)=-26267.822 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=54.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-20659.055 grad(E)=0.697 E(BOND)=651.452 E(ANGL)=246.845 | | E(DIHE)=2838.983 E(IMPR)=56.879 E(VDW )=1757.541 E(ELEC)=-26269.981 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=54.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-20659.185 grad(E)=0.937 E(BOND)=651.529 E(ANGL)=246.828 | | E(DIHE)=2838.907 E(IMPR)=57.223 E(VDW )=1758.062 E(ELEC)=-26270.941 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=54.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20660.698 grad(E)=0.722 E(BOND)=651.640 E(ANGL)=246.529 | | E(DIHE)=2838.719 E(IMPR)=57.257 E(VDW )=1759.689 E(ELEC)=-26273.686 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=54.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20660.714 grad(E)=0.797 E(BOND)=651.689 E(ANGL)=246.517 | | E(DIHE)=2838.698 E(IMPR)=57.354 E(VDW )=1759.883 E(ELEC)=-26274.006 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=54.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20662.342 grad(E)=0.561 E(BOND)=651.714 E(ANGL)=246.358 | | E(DIHE)=2838.770 E(IMPR)=56.775 E(VDW )=1761.281 E(ELEC)=-26276.279 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=54.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-20662.810 grad(E)=0.781 E(BOND)=652.038 E(ANGL)=246.426 | | E(DIHE)=2838.844 E(IMPR)=56.649 E(VDW )=1762.569 E(ELEC)=-26278.310 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=54.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-20664.321 grad(E)=1.117 E(BOND)=653.588 E(ANGL)=246.533 | | E(DIHE)=2838.828 E(IMPR)=56.822 E(VDW )=1765.283 E(ELEC)=-26284.069 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=53.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-20664.422 grad(E)=0.880 E(BOND)=653.171 E(ANGL)=246.444 | | E(DIHE)=2838.827 E(IMPR)=56.578 E(VDW )=1764.728 E(ELEC)=-26282.916 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=53.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20665.257 grad(E)=1.251 E(BOND)=654.474 E(ANGL)=246.603 | | E(DIHE)=2838.648 E(IMPR)=57.025 E(VDW )=1766.936 E(ELEC)=-26287.584 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=53.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-20665.510 grad(E)=0.801 E(BOND)=653.957 E(ANGL)=246.494 | | E(DIHE)=2838.704 E(IMPR)=56.525 E(VDW )=1766.207 E(ELEC)=-26286.067 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=53.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20666.802 grad(E)=0.545 E(BOND)=654.010 E(ANGL)=246.468 | | E(DIHE)=2838.520 E(IMPR)=56.365 E(VDW )=1767.301 E(ELEC)=-26288.141 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=53.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-20667.041 grad(E)=0.735 E(BOND)=654.222 E(ANGL)=246.558 | | E(DIHE)=2838.407 E(IMPR)=56.551 E(VDW )=1768.030 E(ELEC)=-26289.490 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=53.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-20668.316 grad(E)=0.886 E(BOND)=653.540 E(ANGL)=246.458 | | E(DIHE)=2838.298 E(IMPR)=56.576 E(VDW )=1769.553 E(ELEC)=-26291.408 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=53.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20668.317 grad(E)=0.898 E(BOND)=653.534 E(ANGL)=246.459 | | E(DIHE)=2838.296 E(IMPR)=56.587 E(VDW )=1769.574 E(ELEC)=-26291.435 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=53.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20669.464 grad(E)=0.852 E(BOND)=652.897 E(ANGL)=246.448 | | E(DIHE)=2838.181 E(IMPR)=56.639 E(VDW )=1771.150 E(ELEC)=-26293.416 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=53.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-20669.476 grad(E)=0.770 E(BOND)=652.936 E(ANGL)=246.436 | | E(DIHE)=2838.190 E(IMPR)=56.556 E(VDW )=1771.004 E(ELEC)=-26293.236 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=53.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20670.751 grad(E)=0.530 E(BOND)=652.696 E(ANGL)=246.394 | | E(DIHE)=2838.058 E(IMPR)=56.509 E(VDW )=1771.998 E(ELEC)=-26295.055 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=54.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-20671.210 grad(E)=0.710 E(BOND)=652.723 E(ANGL)=246.547 | | E(DIHE)=2837.931 E(IMPR)=56.803 E(VDW )=1773.081 E(ELEC)=-26296.973 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=54.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-20672.481 grad(E)=0.986 E(BOND)=652.703 E(ANGL)=247.022 | | E(DIHE)=2837.978 E(IMPR)=56.684 E(VDW )=1774.732 E(ELEC)=-26300.470 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=54.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-20672.506 grad(E)=0.862 E(BOND)=652.659 E(ANGL)=246.934 | | E(DIHE)=2837.970 E(IMPR)=56.606 E(VDW )=1774.526 E(ELEC)=-26300.043 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=54.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-20673.302 grad(E)=1.025 E(BOND)=652.661 E(ANGL)=247.181 | | E(DIHE)=2838.036 E(IMPR)=56.535 E(VDW )=1775.948 E(ELEC)=-26302.676 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=54.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20673.441 grad(E)=0.702 E(BOND)=652.597 E(ANGL)=247.072 | | E(DIHE)=2838.017 E(IMPR)=56.311 E(VDW )=1775.546 E(ELEC)=-26301.945 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=54.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-20674.362 grad(E)=0.494 E(BOND)=652.267 E(ANGL)=246.722 | | E(DIHE)=2838.040 E(IMPR)=56.224 E(VDW )=1776.238 E(ELEC)=-26302.835 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=54.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-20674.692 grad(E)=0.677 E(BOND)=652.094 E(ANGL)=246.479 | | E(DIHE)=2838.075 E(IMPR)=56.424 E(VDW )=1776.985 E(ELEC)=-26303.770 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=54.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-20675.868 grad(E)=0.792 E(BOND)=652.103 E(ANGL)=246.038 | | E(DIHE)=2838.197 E(IMPR)=56.351 E(VDW )=1778.242 E(ELEC)=-26306.015 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=54.665 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-20675.868 grad(E)=0.787 E(BOND)=652.101 E(ANGL)=246.040 | | E(DIHE)=2838.196 E(IMPR)=56.346 E(VDW )=1778.232 E(ELEC)=-26305.999 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=54.664 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-20676.677 grad(E)=0.930 E(BOND)=652.890 E(ANGL)=246.039 | | E(DIHE)=2838.230 E(IMPR)=56.417 E(VDW )=1779.533 E(ELEC)=-26309.242 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=54.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-20676.764 grad(E)=0.689 E(BOND)=652.654 E(ANGL)=246.006 | | E(DIHE)=2838.220 E(IMPR)=56.214 E(VDW )=1779.218 E(ELEC)=-26308.472 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=54.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-20677.785 grad(E)=0.466 E(BOND)=653.241 E(ANGL)=246.203 | | E(DIHE)=2838.223 E(IMPR)=55.952 E(VDW )=1779.944 E(ELEC)=-26310.818 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=54.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-20678.052 grad(E)=0.629 E(BOND)=653.914 E(ANGL)=246.495 | | E(DIHE)=2838.232 E(IMPR)=55.974 E(VDW )=1780.565 E(ELEC)=-26312.772 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=54.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-20679.233 grad(E)=0.662 E(BOND)=654.085 E(ANGL)=246.436 | | E(DIHE)=2838.168 E(IMPR)=56.048 E(VDW )=1781.722 E(ELEC)=-26315.113 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=55.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-20679.252 grad(E)=0.748 E(BOND)=654.152 E(ANGL)=246.455 | | E(DIHE)=2838.160 E(IMPR)=56.125 E(VDW )=1781.890 E(ELEC)=-26315.444 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=55.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-20680.178 grad(E)=0.840 E(BOND)=654.130 E(ANGL)=246.142 | | E(DIHE)=2838.104 E(IMPR)=56.333 E(VDW )=1783.158 E(ELEC)=-26317.431 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=55.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-20680.229 grad(E)=0.670 E(BOND)=654.092 E(ANGL)=246.170 | | E(DIHE)=2838.113 E(IMPR)=56.153 E(VDW )=1782.918 E(ELEC)=-26317.063 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=55.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20681.196 grad(E)=0.579 E(BOND)=653.993 E(ANGL)=245.798 | | E(DIHE)=2838.116 E(IMPR)=56.127 E(VDW )=1783.703 E(ELEC)=-26318.401 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=54.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-20681.268 grad(E)=0.741 E(BOND)=654.036 E(ANGL)=245.712 | | E(DIHE)=2838.120 E(IMPR)=56.244 E(VDW )=1783.988 E(ELEC)=-26318.874 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=54.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20681.923 grad(E)=0.971 E(BOND)=654.263 E(ANGL)=245.814 | | E(DIHE)=2838.128 E(IMPR)=56.452 E(VDW )=1785.035 E(ELEC)=-26321.120 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-20682.026 grad(E)=0.681 E(BOND)=654.157 E(ANGL)=245.758 | | E(DIHE)=2838.125 E(IMPR)=56.198 E(VDW )=1784.747 E(ELEC)=-26320.516 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=54.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-20682.953 grad(E)=0.462 E(BOND)=654.139 E(ANGL)=246.101 | | E(DIHE)=2838.110 E(IMPR)=56.072 E(VDW )=1785.358 E(ELEC)=-26322.106 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=54.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-20683.210 grad(E)=0.613 E(BOND)=654.295 E(ANGL)=246.523 | | E(DIHE)=2838.103 E(IMPR)=56.162 E(VDW )=1785.908 E(ELEC)=-26323.491 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=54.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-20684.231 grad(E)=0.690 E(BOND)=653.831 E(ANGL)=246.798 | | E(DIHE)=2838.089 E(IMPR)=55.914 E(VDW )=1786.849 E(ELEC)=-26324.967 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=54.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-20684.236 grad(E)=0.740 E(BOND)=653.815 E(ANGL)=246.831 | | E(DIHE)=2838.089 E(IMPR)=55.930 E(VDW )=1786.921 E(ELEC)=-26325.076 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=54.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20684.846 grad(E)=0.906 E(BOND)=653.439 E(ANGL)=246.874 | | E(DIHE)=2838.107 E(IMPR)=55.849 E(VDW )=1787.869 E(ELEC)=-26326.296 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=54.757 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-20684.965 grad(E)=0.610 E(BOND)=653.498 E(ANGL)=246.827 | | E(DIHE)=2838.101 E(IMPR)=55.676 E(VDW )=1787.591 E(ELEC)=-26325.947 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=54.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-20685.700 grad(E)=0.432 E(BOND)=653.331 E(ANGL)=246.623 | | E(DIHE)=2838.034 E(IMPR)=55.610 E(VDW )=1788.107 E(ELEC)=-26326.660 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=54.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-20685.981 grad(E)=0.586 E(BOND)=653.326 E(ANGL)=246.513 | | E(DIHE)=2837.966 E(IMPR)=55.739 E(VDW )=1788.693 E(ELEC)=-26327.447 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=54.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-20686.695 grad(E)=0.896 E(BOND)=653.778 E(ANGL)=246.738 | | E(DIHE)=2837.638 E(IMPR)=56.137 E(VDW )=1789.787 E(ELEC)=-26329.880 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=54.665 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-20686.744 grad(E)=0.707 E(BOND)=653.646 E(ANGL)=246.668 | | E(DIHE)=2837.702 E(IMPR)=55.939 E(VDW )=1789.563 E(ELEC)=-26329.390 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=54.674 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-20687.458 grad(E)=0.652 E(BOND)=654.246 E(ANGL)=246.950 | | E(DIHE)=2837.489 E(IMPR)=55.974 E(VDW )=1790.484 E(ELEC)=-26331.691 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=54.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-20687.461 grad(E)=0.614 E(BOND)=654.200 E(ANGL)=246.927 | | E(DIHE)=2837.501 E(IMPR)=55.944 E(VDW )=1790.428 E(ELEC)=-26331.554 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=54.659 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-20688.256 grad(E)=0.416 E(BOND)=654.482 E(ANGL)=246.906 | | E(DIHE)=2837.431 E(IMPR)=55.755 E(VDW )=1791.057 E(ELEC)=-26333.037 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=54.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-20688.432 grad(E)=0.557 E(BOND)=654.802 E(ANGL)=246.964 | | E(DIHE)=2837.386 E(IMPR)=55.806 E(VDW )=1791.534 E(ELEC)=-26334.135 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=54.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-20689.398 grad(E)=0.456 E(BOND)=654.807 E(ANGL)=246.501 | | E(DIHE)=2837.376 E(IMPR)=55.797 E(VDW )=1792.456 E(ELEC)=-26335.574 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=54.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-20689.458 grad(E)=0.567 E(BOND)=654.901 E(ANGL)=246.411 | | E(DIHE)=2837.376 E(IMPR)=55.872 E(VDW )=1792.755 E(ELEC)=-26336.028 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=54.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-20689.780 grad(E)=1.238 E(BOND)=655.022 E(ANGL)=246.361 | | E(DIHE)=2837.436 E(IMPR)=56.263 E(VDW )=1794.068 E(ELEC)=-26338.242 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=54.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0002 ----------------------- | Etotal =-20690.066 grad(E)=0.703 E(BOND)=654.903 E(ANGL)=246.337 | | E(DIHE)=2837.410 E(IMPR)=55.815 E(VDW )=1793.527 E(ELEC)=-26337.344 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=54.809 | | 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= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.838 grad(E)=0.435 E(BOND)=655.050 E(ANGL)=246.431 | | E(DIHE)=2837.382 E(IMPR)=55.539 E(VDW )=1794.306 E(ELEC)=-26338.896 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=54.869 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.899 grad(E)=0.526 E(BOND)=655.171 E(ANGL)=246.509 | | E(DIHE)=2837.373 E(IMPR)=55.539 E(VDW )=1794.598 E(ELEC)=-26339.465 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=54.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20691.510 grad(E)=0.474 E(BOND)=655.250 E(ANGL)=246.500 | | E(DIHE)=2837.294 E(IMPR)=55.570 E(VDW )=1795.122 E(ELEC)=-26340.694 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=54.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-20691.589 grad(E)=0.654 E(BOND)=655.351 E(ANGL)=246.534 | | E(DIHE)=2837.256 E(IMPR)=55.710 E(VDW )=1795.394 E(ELEC)=-26341.320 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=54.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-20692.188 grad(E)=0.648 E(BOND)=655.305 E(ANGL)=246.505 | | E(DIHE)=2837.175 E(IMPR)=55.793 E(VDW )=1796.140 E(ELEC)=-26342.630 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-20692.199 grad(E)=0.568 E(BOND)=655.294 E(ANGL)=246.498 | | E(DIHE)=2837.184 E(IMPR)=55.733 E(VDW )=1796.053 E(ELEC)=-26342.479 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=55.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20692.849 grad(E)=0.400 E(BOND)=654.796 E(ANGL)=246.243 | | E(DIHE)=2837.136 E(IMPR)=55.731 E(VDW )=1796.547 E(ELEC)=-26342.768 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=55.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20693.035 grad(E)=0.535 E(BOND)=654.467 E(ANGL)=246.092 | | E(DIHE)=2837.098 E(IMPR)=55.906 E(VDW )=1796.998 E(ELEC)=-26343.021 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=55.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20693.727 grad(E)=0.584 E(BOND)=653.975 E(ANGL)=246.013 | | E(DIHE)=2837.039 E(IMPR)=55.792 E(VDW )=1797.734 E(ELEC)=-26343.718 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=55.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-20693.730 grad(E)=0.546 E(BOND)=653.994 E(ANGL)=246.010 | | E(DIHE)=2837.043 E(IMPR)=55.775 E(VDW )=1797.685 E(ELEC)=-26343.673 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=55.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20694.299 grad(E)=0.654 E(BOND)=654.098 E(ANGL)=246.069 | | E(DIHE)=2836.975 E(IMPR)=55.881 E(VDW )=1798.267 E(ELEC)=-26345.095 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=55.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-20694.318 grad(E)=0.550 E(BOND)=654.060 E(ANGL)=246.046 | | E(DIHE)=2836.985 E(IMPR)=55.798 E(VDW )=1798.176 E(ELEC)=-26344.877 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=55.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20694.969 grad(E)=0.464 E(BOND)=654.391 E(ANGL)=246.103 | | E(DIHE)=2837.015 E(IMPR)=55.694 E(VDW )=1798.644 E(ELEC)=-26346.319 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=55.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-20694.980 grad(E)=0.521 E(BOND)=654.465 E(ANGL)=246.127 | | E(DIHE)=2837.020 E(IMPR)=55.718 E(VDW )=1798.715 E(ELEC)=-26346.532 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=55.065 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20695.439 grad(E)=0.772 E(BOND)=654.581 E(ANGL)=246.158 | | E(DIHE)=2836.974 E(IMPR)=55.843 E(VDW )=1799.173 E(ELEC)=-26347.574 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-20695.473 grad(E)=0.603 E(BOND)=654.534 E(ANGL)=246.136 | | E(DIHE)=2836.983 E(IMPR)=55.729 E(VDW )=1799.076 E(ELEC)=-26347.358 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=55.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20696.087 grad(E)=0.404 E(BOND)=654.558 E(ANGL)=246.095 | | E(DIHE)=2836.924 E(IMPR)=55.555 E(VDW )=1799.449 E(ELEC)=-26347.998 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=54.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-20696.128 grad(E)=0.482 E(BOND)=654.614 E(ANGL)=246.114 | | E(DIHE)=2836.905 E(IMPR)=55.570 E(VDW )=1799.574 E(ELEC)=-26348.206 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=54.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20696.708 grad(E)=0.438 E(BOND)=654.679 E(ANGL)=245.977 | | E(DIHE)=2836.859 E(IMPR)=55.534 E(VDW )=1799.816 E(ELEC)=-26348.840 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=54.895 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-20696.785 grad(E)=0.609 E(BOND)=654.774 E(ANGL)=245.945 | | E(DIHE)=2836.836 E(IMPR)=55.628 E(VDW )=1799.946 E(ELEC)=-26349.167 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=54.860 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20697.202 grad(E)=0.717 E(BOND)=655.275 E(ANGL)=246.020 | | E(DIHE)=2836.745 E(IMPR)=55.712 E(VDW )=1800.330 E(ELEC)=-26350.464 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=54.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-20697.266 grad(E)=0.509 E(BOND)=655.110 E(ANGL)=245.978 | | E(DIHE)=2836.768 E(IMPR)=55.573 E(VDW )=1800.225 E(ELEC)=-26350.119 | | E(HARM)=0.000 E(CDIH)=4.424 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20697.775 grad(E)=0.355 E(BOND)=655.311 E(ANGL)=246.147 | | E(DIHE)=2836.743 E(IMPR)=55.458 E(VDW )=1800.391 E(ELEC)=-26350.935 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=54.719 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-20697.952 grad(E)=0.473 E(BOND)=655.621 E(ANGL)=246.386 | | E(DIHE)=2836.720 E(IMPR)=55.499 E(VDW )=1800.568 E(ELEC)=-26351.773 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=54.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-20698.587 grad(E)=0.439 E(BOND)=655.778 E(ANGL)=246.448 | | E(DIHE)=2836.673 E(IMPR)=55.367 E(VDW )=1800.823 E(ELEC)=-26352.634 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=54.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-20698.592 grad(E)=0.478 E(BOND)=655.811 E(ANGL)=246.464 | | E(DIHE)=2836.670 E(IMPR)=55.380 E(VDW )=1800.849 E(ELEC)=-26352.718 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=54.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-20698.989 grad(E)=0.809 E(BOND)=655.627 E(ANGL)=245.892 | | E(DIHE)=2836.683 E(IMPR)=55.631 E(VDW )=1801.142 E(ELEC)=-26352.944 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=54.557 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20699.056 grad(E)=0.578 E(BOND)=655.641 E(ANGL)=246.027 | | E(DIHE)=2836.678 E(IMPR)=55.452 E(VDW )=1801.059 E(ELEC)=-26352.883 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=54.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20699.542 grad(E)=0.465 E(BOND)=655.444 E(ANGL)=245.653 | | E(DIHE)=2836.683 E(IMPR)=55.419 E(VDW )=1801.265 E(ELEC)=-26353.000 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=54.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20699.543 grad(E)=0.487 E(BOND)=655.439 E(ANGL)=245.637 | | E(DIHE)=2836.683 E(IMPR)=55.432 E(VDW )=1801.275 E(ELEC)=-26353.006 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=54.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20700.011 grad(E)=0.367 E(BOND)=655.291 E(ANGL)=245.626 | | E(DIHE)=2836.613 E(IMPR)=55.375 E(VDW )=1801.399 E(ELEC)=-26353.321 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=54.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-20700.110 grad(E)=0.503 E(BOND)=655.250 E(ANGL)=245.659 | | E(DIHE)=2836.565 E(IMPR)=55.453 E(VDW )=1801.491 E(ELEC)=-26353.543 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=54.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-20700.476 grad(E)=0.681 E(BOND)=655.170 E(ANGL)=245.981 | | E(DIHE)=2836.431 E(IMPR)=55.468 E(VDW )=1801.644 E(ELEC)=-26354.285 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=54.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-20700.529 grad(E)=0.492 E(BOND)=655.165 E(ANGL)=245.879 | | E(DIHE)=2836.465 E(IMPR)=55.365 E(VDW )=1801.602 E(ELEC)=-26354.093 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=54.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20701.031 grad(E)=0.392 E(BOND)=655.044 E(ANGL)=246.071 | | E(DIHE)=2836.404 E(IMPR)=55.145 E(VDW )=1801.688 E(ELEC)=-26354.602 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=54.821 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20701.065 grad(E)=0.489 E(BOND)=655.039 E(ANGL)=246.159 | | E(DIHE)=2836.385 E(IMPR)=55.139 E(VDW )=1801.719 E(ELEC)=-26354.771 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=54.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20701.422 grad(E)=0.665 E(BOND)=654.890 E(ANGL)=246.035 | | E(DIHE)=2836.355 E(IMPR)=55.267 E(VDW )=1801.765 E(ELEC)=-26355.177 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=55.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-20701.463 grad(E)=0.495 E(BOND)=654.903 E(ANGL)=246.050 | | E(DIHE)=2836.361 E(IMPR)=55.150 E(VDW )=1801.752 E(ELEC)=-26355.079 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=54.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20701.952 grad(E)=0.371 E(BOND)=654.823 E(ANGL)=245.805 | | E(DIHE)=2836.371 E(IMPR)=55.089 E(VDW )=1801.755 E(ELEC)=-26355.296 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=55.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-20701.979 grad(E)=0.451 E(BOND)=654.833 E(ANGL)=245.753 | | E(DIHE)=2836.375 E(IMPR)=55.129 E(VDW )=1801.758 E(ELEC)=-26355.358 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=55.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-20702.443 grad(E)=0.477 E(BOND)=655.037 E(ANGL)=245.582 | | E(DIHE)=2836.326 E(IMPR)=55.239 E(VDW )=1801.723 E(ELEC)=-26355.946 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=55.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20702.450 grad(E)=0.535 E(BOND)=655.079 E(ANGL)=245.568 | | E(DIHE)=2836.319 E(IMPR)=55.285 E(VDW )=1801.719 E(ELEC)=-26356.027 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=55.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20702.850 grad(E)=0.550 E(BOND)=655.495 E(ANGL)=245.605 | | E(DIHE)=2836.233 E(IMPR)=55.437 E(VDW )=1801.624 E(ELEC)=-26356.895 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=55.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-20702.859 grad(E)=0.474 E(BOND)=655.430 E(ANGL)=245.592 | | E(DIHE)=2836.244 E(IMPR)=55.377 E(VDW )=1801.635 E(ELEC)=-26356.783 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=55.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20703.284 grad(E)=0.320 E(BOND)=655.674 E(ANGL)=245.706 | | E(DIHE)=2836.217 E(IMPR)=55.266 E(VDW )=1801.558 E(ELEC)=-26357.355 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=55.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20703.379 grad(E)=0.402 E(BOND)=655.924 E(ANGL)=245.833 | | E(DIHE)=2836.199 E(IMPR)=55.281 E(VDW )=1801.505 E(ELEC)=-26357.779 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=55.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-20703.878 grad(E)=0.322 E(BOND)=655.803 E(ANGL)=245.776 | | E(DIHE)=2836.186 E(IMPR)=55.244 E(VDW )=1801.370 E(ELEC)=-26357.900 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=55.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20703.933 grad(E)=0.421 E(BOND)=655.809 E(ANGL)=245.788 | | E(DIHE)=2836.182 E(IMPR)=55.291 E(VDW )=1801.312 E(ELEC)=-26357.954 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=55.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-20704.242 grad(E)=0.793 E(BOND)=655.507 E(ANGL)=245.795 | | E(DIHE)=2836.170 E(IMPR)=55.490 E(VDW )=1801.188 E(ELEC)=-26357.976 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=55.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-20704.317 grad(E)=0.540 E(BOND)=655.564 E(ANGL)=245.770 | | E(DIHE)=2836.173 E(IMPR)=55.325 E(VDW )=1801.224 E(ELEC)=-26357.971 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=55.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20704.703 grad(E)=0.403 E(BOND)=655.443 E(ANGL)=245.830 | | E(DIHE)=2836.131 E(IMPR)=55.261 E(VDW )=1801.180 E(ELEC)=-26358.098 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=55.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20704.703 grad(E)=0.406 E(BOND)=655.443 E(ANGL)=245.830 | | E(DIHE)=2836.130 E(IMPR)=55.262 E(VDW )=1801.180 E(ELEC)=-26358.099 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=55.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.032 grad(E)=0.306 E(BOND)=655.429 E(ANGL)=245.817 | | E(DIHE)=2836.087 E(IMPR)=55.303 E(VDW )=1801.153 E(ELEC)=-26358.325 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=55.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.169 grad(E)=0.438 E(BOND)=655.494 E(ANGL)=245.854 | | E(DIHE)=2836.039 E(IMPR)=55.453 E(VDW )=1801.125 E(ELEC)=-26358.590 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=55.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-20705.364 grad(E)=0.725 E(BOND)=655.410 E(ANGL)=245.881 | | E(DIHE)=2836.029 E(IMPR)=55.652 E(VDW )=1801.068 E(ELEC)=-26358.788 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=55.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20705.463 grad(E)=0.439 E(BOND)=655.412 E(ANGL)=245.852 | | E(DIHE)=2836.032 E(IMPR)=55.460 E(VDW )=1801.087 E(ELEC)=-26358.717 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=55.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20705.823 grad(E)=0.332 E(BOND)=655.159 E(ANGL)=245.835 | | E(DIHE)=2836.046 E(IMPR)=55.325 E(VDW )=1801.022 E(ELEC)=-26358.572 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=55.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-20705.841 grad(E)=0.401 E(BOND)=655.110 E(ANGL)=245.845 | | E(DIHE)=2836.051 E(IMPR)=55.328 E(VDW )=1801.005 E(ELEC)=-26358.530 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=54.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20706.236 grad(E)=0.326 E(BOND)=654.868 E(ANGL)=245.846 | | E(DIHE)=2836.057 E(IMPR)=55.185 E(VDW )=1800.880 E(ELEC)=-26358.346 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=54.947 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-20706.273 grad(E)=0.419 E(BOND)=654.804 E(ANGL)=245.869 | | E(DIHE)=2836.061 E(IMPR)=55.187 E(VDW )=1800.830 E(ELEC)=-26358.269 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=54.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-20706.605 grad(E)=0.530 E(BOND)=654.920 E(ANGL)=245.935 | | E(DIHE)=2836.037 E(IMPR)=55.317 E(VDW )=1800.650 E(ELEC)=-26358.664 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=54.905 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20706.624 grad(E)=0.427 E(BOND)=654.880 E(ANGL)=245.912 | | E(DIHE)=2836.041 E(IMPR)=55.246 E(VDW )=1800.682 E(ELEC)=-26358.591 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=54.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.950 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.399 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.259 E(NOE)= 3.355 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.275 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.285 E(NOE)= 4.069 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.303 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.223 E(NOE)= 2.481 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.231 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.950 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.931 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.186 E(NOE)= 1.725 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.399 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.259 E(NOE)= 3.355 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.296 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.186 E(NOE)= 1.722 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.606 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.156 E(NOE)= 1.219 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.176 E(NOE)= 1.547 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.699 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.149 E(NOE)= 1.115 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.911 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.275 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.285 E(NOE)= 4.069 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.741 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.220 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.180 E(NOE)= 1.621 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.644 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.576 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.106 E(NOE)= 0.561 ========== 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)= 0.781 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.468 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.147 E(NOE)= 1.073 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.517 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.654 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.174 E(NOE)= 1.515 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.359 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.402 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.162 E(NOE)= 1.311 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.303 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.223 E(NOE)= 2.481 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.231 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 34 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 34 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 34.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.273512E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.617 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.617426 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 74 CB | 74 CG ) 1.469 1.520 -0.051 0.650 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185400E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 120.459 125.505 -5.047 0.388 50.000 ( 7 HE2 | 7 NE2 | 7 CE1 ) 119.898 125.190 -5.292 0.426 50.000 ( 30 HN | 30 N | 30 CA ) 114.062 119.237 -5.174 0.408 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.897 109.283 -5.386 0.442 50.000 ( 31 HN | 31 N | 31 CA ) 114.034 119.237 -5.203 0.412 50.000 ( 31 CA | 31 CB | 31 HB2 ) 104.067 109.283 -5.216 0.414 50.000 ( 30 C | 31 N | 31 HN ) 124.716 119.249 5.467 0.455 50.000 ( 38 HN | 38 N | 38 CA ) 113.635 119.237 -5.601 0.478 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.226 108.724 -5.497 0.460 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.154 108.724 5.431 0.449 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.587 108.693 5.894 0.529 50.000 ( 50 N | 50 CA | 50 HA ) 102.433 108.051 -5.618 0.481 50.000 ( 74 N | 74 CA | 74 HA ) 116.329 108.051 8.278 1.044 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.669 108.724 -11.054 1.861 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.851 108.724 5.128 0.400 50.000 ( 80 HN | 80 N | 80 CA ) 113.669 119.237 -5.568 0.472 50.000 ( 94 CA | 94 CB | 94 HB ) 103.267 108.278 -5.011 0.382 50.000 ( 97 HN | 97 N | 97 CA ) 113.208 119.237 -6.029 0.554 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 115.484 109.469 6.015 0.551 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.419 109.283 -5.864 0.524 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.135 109.283 -7.148 0.778 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.489 125.190 -5.700 0.495 50.000 ( 123 HN | 123 N | 123 CA ) 111.181 119.237 -8.056 0.988 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.233 109.283 -5.051 0.389 50.000 ( 122 C | 123 N | 123 HN ) 126.096 119.249 6.847 0.714 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.095 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09453 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.512 180.000 5.488 0.917 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.827 180.000 5.173 0.815 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.339 180.000 7.661 1.788 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.867 180.000 -6.133 1.146 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.613 180.000 5.387 0.884 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.423 180.000 -6.577 1.318 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.050 180.000 -6.950 1.471 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.171 180.000 -6.829 1.421 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.763 180.000 5.237 0.835 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 174.384 180.000 5.616 0.961 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.755 180.000 -6.245 1.188 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.923 180.000 7.077 1.526 100.000 0 ( 123 CA | 123 C | 124 N | 124 CA ) 174.060 180.000 5.940 1.075 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.138 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13847 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5713 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5713 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 201037 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4373.665 grad(E)=2.577 E(BOND)=58.634 E(ANGL)=197.926 | | E(DIHE)=567.208 E(IMPR)=55.246 E(VDW )=-533.488 E(ELEC)=-4778.398 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=54.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5713 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_7.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= 5713 current= 0 HEAP: maximum use= 2658238 current use= 822672 X-PLOR: total CPU time= 1040.1000 s X-PLOR: entry time at 09:26:04 11-Sep-04 X-PLOR: exit time at 09:43:25 11-Sep-04