XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:50 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_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/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_7.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -699.225 COOR>REMARK E-NOE_restraints: 37.8238 COOR>REMARK E-CDIH_restraints: 2.97812 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.280164E-02 COOR>REMARK RMS-CDIH_restraints: 0.514035 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 20 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:20 created by user: COOR>ATOM 1 HA MET 1 1.424 0.348 -2.034 1.00 0.00 COOR>ATOM 2 CB MET 1 3.271 0.944 -1.122 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:10 $ 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.495000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -48.308000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.199000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.351000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.135000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.711000 X-PLOR>evaluate ($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= 1963(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2611(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2041(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2689(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2185(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 203(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2833(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2599(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3247(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2656(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3304(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2734(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3382(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2818(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3466(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 3214(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3862(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 4242(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3880(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 3622(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4402(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4570(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4478(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4144(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4792(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4552(MAXT= 36000) NGRP= 1072(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4192(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4192(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4234(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 4366(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 4371(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4587(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 4371(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4587(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4408(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4609(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4491(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5257(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4828(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4564(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4780(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4846(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4876(MAXA= 36000) NBOND= 3929(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5209(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4691(MAXT= 36000) NGRP= 1211(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4583(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5218(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4694(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5866(MAXA= 36000) NBOND= 4589(MAXB= 36000) NTHETA= 4910(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5455(MAXA= 36000) NBOND= 4315(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1293(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4747(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5683(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 4899(MAXB= 36000) NTHETA= 5065(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 4945(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(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= 5752(MAXA= 36000) NBOND= 4513(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1392(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 5752 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 3 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 6 atoms have been selected out of 5752 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 5752 SELRPN: 2 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN: 1 atoms have been selected out of 5752 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 5752 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5752 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5752 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5752 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3792 atoms have been selected out of 5752 SELRPN: 3792 atoms have been selected out of 5752 SELRPN: 3792 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5752 SELRPN: 1960 atoms have been selected out of 5752 SELRPN: 1960 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11376 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14840 exclusions, 5050 interactions(1-4) and 9790 GB exclusions NBONDS: found 557001 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10877.013 grad(E)=14.292 E(BOND)=153.146 E(ANGL)=84.276 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1159.222 E(ELEC)=-13224.032 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10966.681 grad(E)=13.195 E(BOND)=157.341 E(ANGL)=90.349 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1150.625 E(ELEC)=-13315.373 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11120.101 grad(E)=12.641 E(BOND)=253.889 E(ANGL)=226.023 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1118.932 E(ELEC)=-13669.322 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11301.955 grad(E)=11.651 E(BOND)=390.910 E(ANGL)=142.436 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1095.698 E(ELEC)=-13881.375 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11377.383 grad(E)=11.973 E(BOND)=638.025 E(ANGL)=93.552 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1071.074 E(ELEC)=-14130.410 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11636.398 grad(E)=11.624 E(BOND)=681.454 E(ANGL)=96.772 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1073.540 E(ELEC)=-14438.541 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11810.148 grad(E)=13.300 E(BOND)=1031.781 E(ANGL)=123.653 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1095.365 E(ELEC)=-15011.322 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12213.835 grad(E)=15.770 E(BOND)=895.818 E(ANGL)=195.235 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1152.701 E(ELEC)=-15407.966 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12216.136 grad(E)=15.207 E(BOND)=894.043 E(ANGL)=173.898 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1146.383 E(ELEC)=-15380.836 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12655.408 grad(E)=13.650 E(BOND)=847.131 E(ANGL)=163.969 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1194.852 E(ELEC)=-15811.736 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12656.006 grad(E)=13.477 E(BOND)=843.452 E(ANGL)=155.210 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1192.079 E(ELEC)=-15797.122 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12841.726 grad(E)=12.293 E(BOND)=552.032 E(ANGL)=138.249 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1176.414 E(ELEC)=-15658.798 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12847.879 grad(E)=11.754 E(BOND)=583.282 E(ANGL)=120.108 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1178.337 E(ELEC)=-15679.981 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12935.500 grad(E)=11.226 E(BOND)=478.793 E(ANGL)=98.096 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1175.699 E(ELEC)=-15638.464 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12951.723 grad(E)=11.541 E(BOND)=430.437 E(ANGL)=104.373 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1174.427 E(ELEC)=-15611.336 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13017.516 grad(E)=11.798 E(BOND)=356.211 E(ANGL)=185.294 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1159.685 E(ELEC)=-15669.082 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13019.543 grad(E)=11.528 E(BOND)=364.960 E(ANGL)=164.070 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1161.641 E(ELEC)=-15660.590 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13123.312 grad(E)=11.381 E(BOND)=320.704 E(ANGL)=157.077 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1152.574 E(ELEC)=-15704.043 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-13209.251 grad(E)=12.231 E(BOND)=333.018 E(ANGL)=154.182 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1144.286 E(ELEC)=-15791.113 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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 557408 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13415.871 grad(E)=12.604 E(BOND)=483.302 E(ANGL)=131.302 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1112.044 E(ELEC)=-16092.896 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13417.628 grad(E)=12.859 E(BOND)=506.885 E(ANGL)=138.327 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1110.284 E(ELEC)=-16123.499 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13532.086 grad(E)=12.173 E(BOND)=819.369 E(ANGL)=128.876 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1068.270 E(ELEC)=-16498.976 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13562.015 grad(E)=11.289 E(BOND)=689.868 E(ANGL)=100.662 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1078.942 E(ELEC)=-16381.862 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13611.758 grad(E)=11.096 E(BOND)=623.212 E(ANGL)=99.634 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1075.509 E(ELEC)=-16360.489 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13647.377 grad(E)=11.426 E(BOND)=546.536 E(ANGL)=107.647 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1070.163 E(ELEC)=-16322.099 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13697.624 grad(E)=12.388 E(BOND)=473.703 E(ANGL)=166.587 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1080.256 E(ELEC)=-16368.546 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13709.023 grad(E)=11.583 E(BOND)=489.170 E(ANGL)=129.975 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1076.363 E(ELEC)=-16354.907 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13792.266 grad(E)=11.497 E(BOND)=459.621 E(ANGL)=137.974 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1097.509 E(ELEC)=-16437.746 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13804.034 grad(E)=11.808 E(BOND)=465.403 E(ANGL)=151.293 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1113.719 E(ELEC)=-16484.824 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13843.680 grad(E)=12.283 E(BOND)=431.860 E(ANGL)=133.490 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1128.219 E(ELEC)=-16487.624 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13863.259 grad(E)=11.260 E(BOND)=439.176 E(ANGL)=111.344 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1122.403 E(ELEC)=-16486.559 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13912.271 grad(E)=11.096 E(BOND)=448.010 E(ANGL)=106.896 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1127.347 E(ELEC)=-16544.901 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-13997.485 grad(E)=11.810 E(BOND)=568.436 E(ANGL)=132.218 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1158.327 E(ELEC)=-16806.842 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-14058.496 grad(E)=12.695 E(BOND)=752.122 E(ANGL)=159.395 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1225.126 E(ELEC)=-17145.514 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14086.807 grad(E)=11.639 E(BOND)=661.707 E(ANGL)=124.467 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1195.652 E(ELEC)=-17019.009 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14200.063 grad(E)=11.313 E(BOND)=547.513 E(ANGL)=102.662 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1230.653 E(ELEC)=-17031.268 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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 557900 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14208.090 grad(E)=11.647 E(BOND)=525.896 E(ANGL)=106.819 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1244.435 E(ELEC)=-17035.615 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-14276.043 grad(E)=11.862 E(BOND)=452.123 E(ANGL)=157.764 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1259.905 E(ELEC)=-17096.211 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-14289.339 grad(E)=11.362 E(BOND)=457.099 E(ANGL)=127.132 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1254.794 E(ELEC)=-17078.739 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14344.747 grad(E)=11.479 E(BOND)=427.331 E(ANGL)=140.178 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1246.042 E(ELEC)=-17108.675 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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 | ------------------------------------------------------------------------------- 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 5752 X-PLOR> vector do (refx=x) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5752 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5752 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5752 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5752 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5752 SELRPN: 0 atoms have been selected out of 5752 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17256 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14840 exclusions, 5050 interactions(1-4) and 9790 GB exclusions NBONDS: found 557995 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 =-14344.747 grad(E)=11.479 E(BOND)=427.331 E(ANGL)=140.178 | | E(DIHE)=909.386 E(IMPR)=0.188 E(VDW )=1246.042 E(ELEC)=-17108.675 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=37.824 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14329.641 grad(E)=11.240 E(BOND)=420.189 E(ANGL)=138.701 | | E(DIHE)=909.331 E(IMPR)=26.640 E(VDW )=1244.077 E(ELEC)=-17109.253 | | E(HARM)=0.001 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=37.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14345.989 grad(E)=11.450 E(BOND)=426.547 E(ANGL)=140.016 | | E(DIHE)=909.380 E(IMPR)=0.187 E(VDW )=1245.829 E(ELEC)=-17108.737 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=37.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14324.649 grad(E)=11.357 E(BOND)=423.347 E(ANGL)=139.355 | | E(DIHE)=909.355 E(IMPR)=26.605 E(VDW )=1244.952 E(ELEC)=-17108.995 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=37.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.235 grad(E)=11.444 E(BOND)=426.392 E(ANGL)=139.984 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.787 E(ELEC)=-17108.750 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14322.256 grad(E)=11.412 E(BOND)=424.864 E(ANGL)=139.669 | | E(DIHE)=909.367 E(IMPR)=26.589 E(VDW )=1245.369 E(ELEC)=-17108.872 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=37.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.291 grad(E)=11.443 E(BOND)=426.356 E(ANGL)=139.977 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.777 E(ELEC)=-17108.752 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14321.082 grad(E)=11.439 E(BOND)=425.609 E(ANGL)=139.823 | | E(DIHE)=909.373 E(IMPR)=26.581 E(VDW )=1245.573 E(ELEC)=-17108.812 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=37.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.305 grad(E)=11.443 E(BOND)=426.348 E(ANGL)=139.975 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.775 E(ELEC)=-17108.753 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.501 grad(E)=11.453 E(BOND)=425.978 E(ANGL)=139.899 | | E(DIHE)=909.376 E(IMPR)=26.577 E(VDW )=1245.674 E(ELEC)=-17108.783 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=37.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.308 grad(E)=11.443 E(BOND)=426.346 E(ANGL)=139.975 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.774 E(ELEC)=-17108.753 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.212 grad(E)=11.460 E(BOND)=426.162 E(ANGL)=139.937 | | E(DIHE)=909.377 E(IMPR)=26.575 E(VDW )=1245.724 E(ELEC)=-17108.768 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=37.809 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.309 grad(E)=11.443 E(BOND)=426.345 E(ANGL)=139.975 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.774 E(ELEC)=-17108.753 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.067 grad(E)=11.463 E(BOND)=426.254 E(ANGL)=139.956 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.749 E(ELEC)=-17108.761 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=37.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.309 grad(E)=11.442 E(BOND)=426.345 E(ANGL)=139.975 | | E(DIHE)=909.379 E(IMPR)=0.187 E(VDW )=1245.774 E(ELEC)=-17108.753 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.381 grad(E)=11.441 E(BOND)=426.299 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.031 grad(E)=11.464 E(BOND)=426.277 E(ANGL)=139.960 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.755 E(ELEC)=-17108.759 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.381 grad(E)=11.441 E(BOND)=426.299 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.013 grad(E)=11.464 E(BOND)=426.288 E(ANGL)=139.963 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.758 E(ELEC)=-17108.758 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.381 grad(E)=11.441 E(BOND)=426.299 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.004 grad(E)=11.464 E(BOND)=426.294 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.381 grad(E)=11.441 E(BOND)=426.299 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.386 grad(E)=11.441 E(BOND)=426.297 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.002 grad(E)=11.464 E(BOND)=426.295 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.386 grad(E)=11.441 E(BOND)=426.297 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.386 grad(E)=11.441 E(BOND)=426.297 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.464 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.386 grad(E)=11.441 E(BOND)=426.297 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.386 grad(E)=11.441 E(BOND)=426.297 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.965 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.761 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.464 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.464 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.464 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17256 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14331.232 grad(E)=11.203 E(BOND)=419.190 E(ANGL)=138.493 | | E(DIHE)=909.323 E(IMPR)=26.651 E(VDW )=1243.793 E(ELEC)=-17109.337 | | E(HARM)=0.001 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=37.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14321.225 grad(E)=11.436 E(BOND)=425.519 E(ANGL)=139.804 | | E(DIHE)=909.372 E(IMPR)=26.582 E(VDW )=1245.548 E(ELEC)=-17108.820 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=37.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.015 grad(E)=11.464 E(BOND)=426.287 E(ANGL)=139.963 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.758 E(ELEC)=-17108.758 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.465 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.465 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.465 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.001 grad(E)=11.465 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=26.574 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5752 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5752 atoms have been selected out of 5752 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30024 -1.11988 9.52151 velocity [A/ps] : 0.00446 -0.00639 0.00054 ang. mom. [amu A/ps] : 31808.70005 -76140.81209 172193.54376 kin. ener. [Kcal/mol] : 0.02095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30024 -1.11988 9.52151 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)=-12668.827 E(kin)=1677.560 temperature=97.843 | | Etotal =-14346.387 grad(E)=11.441 E(BOND)=426.296 E(ANGL)=139.964 | | E(DIHE)=909.378 E(IMPR)=0.187 E(VDW )=1245.760 E(ELEC)=-17108.757 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=37.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12439.333 E(kin)=1716.480 temperature=100.113 | | Etotal =-14155.813 grad(E)=14.895 E(BOND)=787.700 E(ANGL)=538.406 | | E(DIHE)=882.109 E(IMPR)=62.733 E(VDW )=811.879 E(ELEC)=-18045.976 | | E(HARM)=784.394 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=18.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12385.360 E(kin)=1686.791 temperature=98.381 | | Etotal =-14072.152 grad(E)=14.215 E(BOND)=688.233 E(ANGL)=440.983 | | E(DIHE)=888.193 E(IMPR)=47.168 E(VDW )=791.136 E(ELEC)=-17615.183 | | E(HARM)=664.058 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=17.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.929 E(kin)=126.001 temperature=7.349 | | Etotal =120.066 grad(E)=1.303 E(BOND)=76.808 E(ANGL)=88.636 | | E(DIHE)=8.036 E(IMPR)=12.206 E(VDW )=144.731 E(ELEC)=267.183 | | E(HARM)=299.197 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=6.157 | | 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 558709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12792.561 E(kin)=1745.019 temperature=101.777 | | Etotal =-14537.579 grad(E)=14.183 E(BOND)=720.161 E(ANGL)=542.362 | | E(DIHE)=874.993 E(IMPR)=75.686 E(VDW )=797.803 E(ELEC)=-18347.966 | | E(HARM)=775.937 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=17.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12637.998 E(kin)=1773.887 temperature=103.461 | | Etotal =-14411.885 grad(E)=13.791 E(BOND)=690.953 E(ANGL)=519.963 | | E(DIHE)=874.474 E(IMPR)=76.706 E(VDW )=807.371 E(ELEC)=-18210.290 | | E(HARM)=803.221 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=20.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.094 E(kin)=67.726 temperature=3.950 | | Etotal =100.532 grad(E)=0.860 E(BOND)=70.585 E(ANGL)=34.599 | | E(DIHE)=2.965 E(IMPR)=3.790 E(VDW )=5.840 E(ELEC)=78.218 | | E(HARM)=14.019 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12511.679 E(kin)=1730.339 temperature=100.921 | | Etotal =-14242.018 grad(E)=14.003 E(BOND)=689.593 E(ANGL)=480.473 | | E(DIHE)=881.334 E(IMPR)=61.937 E(VDW )=799.253 E(ELEC)=-17912.736 | | E(HARM)=733.639 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=18.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.669 E(kin)=110.127 temperature=6.423 | | Etotal =202.771 grad(E)=1.124 E(BOND)=73.775 E(ANGL)=78.014 | | E(DIHE)=9.151 E(IMPR)=17.315 E(VDW )=102.745 E(ELEC)=356.778 | | E(HARM)=222.934 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12832.101 E(kin)=1738.639 temperature=101.405 | | Etotal =-14570.740 grad(E)=13.211 E(BOND)=631.934 E(ANGL)=440.677 | | E(DIHE)=882.127 E(IMPR)=56.392 E(VDW )=787.341 E(ELEC)=-18153.142 | | E(HARM)=760.151 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=17.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12841.134 E(kin)=1720.559 temperature=100.351 | | Etotal =-14561.693 grad(E)=13.378 E(BOND)=665.705 E(ANGL)=482.928 | | E(DIHE)=876.748 E(IMPR)=67.948 E(VDW )=800.600 E(ELEC)=-18209.667 | | E(HARM)=729.022 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=19.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.142 E(kin)=57.124 temperature=3.332 | | Etotal =54.649 grad(E)=0.781 E(BOND)=65.590 E(ANGL)=33.482 | | E(DIHE)=2.738 E(IMPR)=6.305 E(VDW )=18.971 E(ELEC)=55.920 | | E(HARM)=26.499 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.648 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12621.497 E(kin)=1727.079 temperature=100.731 | | Etotal =-14348.577 grad(E)=13.795 E(BOND)=681.630 E(ANGL)=481.291 | | E(DIHE)=879.805 E(IMPR)=63.940 E(VDW )=799.702 E(ELEC)=-18011.713 | | E(HARM)=732.100 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=18.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.042 E(kin)=95.887 temperature=5.593 | | Etotal =226.087 grad(E)=1.064 E(BOND)=72.037 E(ANGL)=66.577 | | E(DIHE)=7.937 E(IMPR)=14.871 E(VDW )=84.605 E(ELEC)=324.801 | | E(HARM)=182.679 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12915.527 E(kin)=1691.525 temperature=98.657 | | Etotal =-14607.052 grad(E)=13.228 E(BOND)=631.785 E(ANGL)=472.092 | | E(DIHE)=887.857 E(IMPR)=56.632 E(VDW )=771.881 E(ELEC)=-18158.786 | | E(HARM)=709.091 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=17.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12875.972 E(kin)=1727.688 temperature=100.766 | | Etotal =-14603.660 grad(E)=13.324 E(BOND)=650.320 E(ANGL)=450.415 | | E(DIHE)=886.584 E(IMPR)=55.465 E(VDW )=793.265 E(ELEC)=-18179.899 | | E(HARM)=716.910 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=18.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.581 E(kin)=41.010 temperature=2.392 | | Etotal =45.518 grad(E)=0.555 E(BOND)=62.247 E(ANGL)=20.545 | | E(DIHE)=1.686 E(IMPR)=1.811 E(VDW )=14.739 E(ELEC)=47.494 | | E(HARM)=23.477 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=1.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12685.116 E(kin)=1727.231 temperature=100.740 | | Etotal =-14412.347 grad(E)=13.677 E(BOND)=673.803 E(ANGL)=473.572 | | E(DIHE)=881.500 E(IMPR)=61.822 E(VDW )=798.093 E(ELEC)=-18053.760 | | E(HARM)=728.303 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=18.794 | | 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 200 steps ----------------------- | E(kin)+E(total)=207.938 E(kin)=85.535 temperature=4.989 | | Etotal =225.953 grad(E)=0.984 E(BOND)=71.024 E(ANGL)=60.072 | | E(DIHE)=7.521 E(IMPR)=13.422 E(VDW )=73.692 E(ELEC)=291.529 | | E(HARM)=158.776 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.848 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30040 -1.12163 9.52026 velocity [A/ps] : 0.01058 0.01120 -0.01062 ang. mom. [amu A/ps] : 14026.95875 85638.85600-146497.64404 kin. ener. [Kcal/mol] : 0.12034 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: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30040 -1.12163 9.52026 velocity [A/ps] : 0.01856 0.01900 -0.02461 ang. mom. [amu A/ps] :-133371.96182 -9478.40771 29435.14319 kin. ener. [Kcal/mol] : 0.45063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30040 -1.12163 9.52026 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)=-11852.551 E(kin)=3463.592 temperature=202.012 | | Etotal =-15316.144 grad(E)=13.060 E(BOND)=631.785 E(ANGL)=472.092 | | E(DIHE)=887.857 E(IMPR)=56.632 E(VDW )=771.881 E(ELEC)=-18158.786 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=17.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9681.467 E(kin)=3191.185 temperature=186.124 | | Etotal =-12872.652 grad(E)=23.082 E(BOND)=1404.449 E(ANGL)=954.969 | | E(DIHE)=866.342 E(IMPR)=82.306 E(VDW )=690.121 E(ELEC)=-18093.709 | | E(HARM)=1196.633 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=20.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10531.368 E(kin)=3075.064 temperature=179.351 | | Etotal =-13606.433 grad(E)=20.503 E(BOND)=1135.487 E(ANGL)=804.846 | | E(DIHE)=874.776 E(IMPR)=72.429 E(VDW )=748.286 E(ELEC)=-18219.359 | | E(HARM)=949.189 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=20.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=708.171 E(kin)=221.104 temperature=12.896 | | Etotal =598.904 grad(E)=2.083 E(BOND)=136.450 E(ANGL)=117.448 | | E(DIHE)=6.119 E(IMPR)=8.356 E(VDW )=43.546 E(ELEC)=96.024 | | E(HARM)=436.097 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=3.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9816.254 E(kin)=3360.476 temperature=195.998 | | Etotal =-13176.730 grad(E)=23.002 E(BOND)=1254.676 E(ANGL)=996.831 | | E(DIHE)=860.437 E(IMPR)=86.896 E(VDW )=783.697 E(ELEC)=-18298.335 | | E(HARM)=1105.355 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=26.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9726.061 E(kin)=3456.737 temperature=201.612 | | Etotal =-13182.798 grad(E)=21.892 E(BOND)=1238.834 E(ANGL)=921.745 | | E(DIHE)=861.932 E(IMPR)=87.542 E(VDW )=731.173 E(ELEC)=-18164.871 | | E(HARM)=1107.068 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=26.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.841 E(kin)=133.790 temperature=7.803 | | Etotal =140.408 grad(E)=1.201 E(BOND)=105.490 E(ANGL)=75.962 | | E(DIHE)=3.955 E(IMPR)=3.003 E(VDW )=24.552 E(ELEC)=86.435 | | E(HARM)=19.254 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=1.769 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10128.714 E(kin)=3265.901 temperature=190.482 | | Etotal =-13394.615 grad(E)=21.198 E(BOND)=1187.161 E(ANGL)=863.295 | | E(DIHE)=868.354 E(IMPR)=79.986 E(VDW )=739.730 E(ELEC)=-18192.115 | | E(HARM)=1028.128 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=23.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=643.816 E(kin)=264.219 temperature=15.410 | | Etotal =483.804 grad(E)=1.836 E(BOND)=132.452 E(ANGL)=114.885 | | E(DIHE)=8.233 E(IMPR)=9.825 E(VDW )=36.369 E(ELEC)=95.331 | | E(HARM)=318.602 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9785.023 E(kin)=3485.180 temperature=203.271 | | Etotal =-13270.203 grad(E)=21.021 E(BOND)=1182.789 E(ANGL)=855.321 | | E(DIHE)=874.728 E(IMPR)=76.363 E(VDW )=650.077 E(ELEC)=-18031.486 | | E(HARM)=1094.198 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=20.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9828.023 E(kin)=3426.453 temperature=199.846 | | Etotal =-13254.476 grad(E)=21.655 E(BOND)=1221.620 E(ANGL)=907.795 | | E(DIHE)=866.720 E(IMPR)=85.134 E(VDW )=750.840 E(ELEC)=-18165.374 | | E(HARM)=1047.251 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=23.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.508 E(kin)=118.689 temperature=6.922 | | Etotal =118.475 grad(E)=1.112 E(BOND)=102.902 E(ANGL)=60.671 | | E(DIHE)=3.658 E(IMPR)=3.030 E(VDW )=43.769 E(ELEC)=71.238 | | E(HARM)=39.917 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10028.484 E(kin)=3319.418 temperature=193.603 | | Etotal =-13347.902 grad(E)=21.350 E(BOND)=1198.647 E(ANGL)=878.128 | | E(DIHE)=867.810 E(IMPR)=81.702 E(VDW )=743.433 E(ELEC)=-18183.201 | | E(HARM)=1034.503 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=23.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=544.734 E(kin)=238.674 temperature=13.920 | | Etotal =406.310 grad(E)=1.645 E(BOND)=124.456 E(ANGL)=102.304 | | E(DIHE)=7.088 E(IMPR)=8.561 E(VDW )=39.342 E(ELEC)=88.934 | | E(HARM)=261.312 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.301 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9858.288 E(kin)=3398.391 temperature=198.209 | | Etotal =-13256.680 grad(E)=21.782 E(BOND)=1209.757 E(ANGL)=792.131 | | E(DIHE)=882.160 E(IMPR)=70.126 E(VDW )=859.798 E(ELEC)=-18047.891 | | E(HARM)=936.864 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9799.144 E(kin)=3441.270 temperature=200.710 | | Etotal =-13240.415 grad(E)=21.743 E(BOND)=1214.747 E(ANGL)=884.854 | | E(DIHE)=878.084 E(IMPR)=74.968 E(VDW )=726.023 E(ELEC)=-18110.968 | | E(HARM)=1062.085 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=20.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.838 E(kin)=77.976 temperature=4.548 | | Etotal =81.920 grad(E)=0.624 E(BOND)=91.418 E(ANGL)=51.278 | | E(DIHE)=2.106 E(IMPR)=2.994 E(VDW )=69.413 E(ELEC)=75.880 | | E(HARM)=64.024 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=3.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9971.149 E(kin)=3349.881 temperature=195.380 | | Etotal =-13321.030 grad(E)=21.448 E(BOND)=1202.672 E(ANGL)=879.810 | | E(DIHE)=870.378 E(IMPR)=80.018 E(VDW )=739.081 E(ELEC)=-18165.143 | | E(HARM)=1041.398 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=22.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=482.323 E(kin)=216.859 temperature=12.648 | | Etotal =357.295 grad(E)=1.468 E(BOND)=117.281 E(ANGL)=92.279 | | E(DIHE)=7.654 E(IMPR)=8.106 E(VDW )=49.216 E(ELEC)=91.377 | | E(HARM)=228.867 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=3.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30365 -1.11799 9.51690 velocity [A/ps] : -0.01136 -0.03321 -0.00721 ang. mom. [amu A/ps] :-113009.53471-153779.20649 59511.03546 kin. ener. [Kcal/mol] : 0.44122 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: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30365 -1.11799 9.51690 velocity [A/ps] : -0.00810 0.01140 0.01953 ang. mom. [amu A/ps] : -73788.65195 -63577.52011 23201.07023 kin. ener. [Kcal/mol] : 0.19835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30365 -1.11799 9.51690 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)=-9044.879 E(kin)=5148.665 temperature=300.293 | | Etotal =-14193.544 grad(E)=21.402 E(BOND)=1209.757 E(ANGL)=792.131 | | E(DIHE)=882.160 E(IMPR)=70.126 E(VDW )=859.798 E(ELEC)=-18047.891 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6335.912 E(kin)=4965.856 temperature=289.631 | | Etotal =-11301.768 grad(E)=29.532 E(BOND)=2032.802 E(ANGL)=1374.585 | | E(DIHE)=867.662 E(IMPR)=91.236 E(VDW )=656.141 E(ELEC)=-17937.329 | | E(HARM)=1577.726 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=22.149 | | 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)=-7437.341 E(kin)=4701.709 temperature=274.224 | | Etotal =-12139.051 grad(E)=27.333 E(BOND)=1765.424 E(ANGL)=1199.293 | | E(DIHE)=871.919 E(IMPR)=85.286 E(VDW )=781.748 E(ELEC)=-18118.923 | | E(HARM)=1239.131 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=27.163 | | 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)=883.358 E(kin)=237.306 temperature=13.841 | | Etotal =755.723 grad(E)=1.737 E(BOND)=156.910 E(ANGL)=139.830 | | E(DIHE)=5.803 E(IMPR)=7.549 E(VDW )=80.677 E(ELEC)=131.242 | | E(HARM)=550.800 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6477.080 E(kin)=5070.897 temperature=295.757 | | Etotal =-11547.976 grad(E)=29.801 E(BOND)=1961.776 E(ANGL)=1415.185 | | E(DIHE)=860.448 E(IMPR)=99.804 E(VDW )=849.752 E(ELEC)=-18216.121 | | E(HARM)=1438.829 E(CDIH)=11.505 E(NCS )=0.000 E(NOE )=30.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6418.232 E(kin)=5171.235 temperature=301.609 | | Etotal =-11589.467 grad(E)=28.789 E(BOND)=1912.474 E(ANGL)=1334.601 | | E(DIHE)=861.298 E(IMPR)=99.779 E(VDW )=764.935 E(ELEC)=-18029.708 | | E(HARM)=1428.797 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=27.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.908 E(kin)=126.127 temperature=7.356 | | Etotal =130.671 grad(E)=1.042 E(BOND)=108.870 E(ANGL)=85.730 | | E(DIHE)=2.866 E(IMPR)=4.663 E(VDW )=47.107 E(ELEC)=91.126 | | E(HARM)=40.848 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6927.786 E(kin)=4936.472 temperature=287.917 | | Etotal =-11864.259 grad(E)=28.061 E(BOND)=1838.949 E(ANGL)=1266.947 | | E(DIHE)=866.609 E(IMPR)=92.533 E(VDW )=773.342 E(ELEC)=-18074.316 | | E(HARM)=1333.964 E(CDIH)=10.571 E(NCS )=0.000 E(NOE )=27.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=807.110 E(kin)=302.034 temperature=17.616 | | Etotal =607.953 grad(E)=1.606 E(BOND)=153.762 E(ANGL)=134.269 | | E(DIHE)=7.010 E(IMPR)=9.585 E(VDW )=66.592 E(ELEC)=121.466 | | E(HARM)=401.893 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6462.408 E(kin)=5169.893 temperature=301.531 | | Etotal =-11632.302 grad(E)=28.407 E(BOND)=1876.343 E(ANGL)=1260.804 | | E(DIHE)=872.276 E(IMPR)=83.398 E(VDW )=787.023 E(ELEC)=-17993.866 | | E(HARM)=1444.118 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=26.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6484.382 E(kin)=5141.864 temperature=299.896 | | Etotal =-11626.246 grad(E)=28.635 E(BOND)=1894.031 E(ANGL)=1320.685 | | E(DIHE)=860.642 E(IMPR)=95.823 E(VDW )=794.311 E(ELEC)=-18020.961 | | E(HARM)=1387.543 E(CDIH)=11.586 E(NCS )=0.000 E(NOE )=30.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.180 E(kin)=106.796 temperature=6.229 | | Etotal =106.179 grad(E)=0.875 E(BOND)=96.831 E(ANGL)=65.957 | | E(DIHE)=6.205 E(IMPR)=9.424 E(VDW )=33.078 E(ELEC)=83.558 | | E(HARM)=38.432 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=2.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6779.985 E(kin)=5004.936 temperature=291.910 | | Etotal =-11784.921 grad(E)=28.252 E(BOND)=1857.310 E(ANGL)=1284.860 | | E(DIHE)=864.620 E(IMPR)=93.629 E(VDW )=780.331 E(ELEC)=-18056.531 | | E(HARM)=1351.824 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=28.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=691.446 E(kin)=272.016 temperature=15.865 | | Etotal =512.593 grad(E)=1.431 E(BOND)=139.862 E(ANGL)=118.788 | | E(DIHE)=7.315 E(IMPR)=9.657 E(VDW )=58.471 E(ELEC)=113.119 | | E(HARM)=329.862 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=4.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6528.630 E(kin)=5232.637 temperature=305.190 | | Etotal =-11761.268 grad(E)=27.921 E(BOND)=1779.500 E(ANGL)=1230.897 | | E(DIHE)=888.267 E(IMPR)=95.026 E(VDW )=860.623 E(ELEC)=-17921.869 | | E(HARM)=1267.280 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=23.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6484.544 E(kin)=5156.697 temperature=300.761 | | Etotal =-11641.241 grad(E)=28.640 E(BOND)=1879.943 E(ANGL)=1307.376 | | E(DIHE)=874.334 E(IMPR)=91.978 E(VDW )=788.759 E(ELEC)=-18042.146 | | E(HARM)=1418.090 E(CDIH)=11.327 E(NCS )=0.000 E(NOE )=29.099 | | 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)=17.023 E(kin)=69.818 temperature=4.072 | | Etotal =71.815 grad(E)=0.553 E(BOND)=104.567 E(ANGL)=52.502 | | E(DIHE)=5.231 E(IMPR)=3.607 E(VDW )=36.240 E(ELEC)=82.047 | | E(HARM)=69.112 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=2.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6706.125 E(kin)=5042.876 temperature=294.123 | | Etotal =-11749.001 grad(E)=28.349 E(BOND)=1862.968 E(ANGL)=1290.489 | | E(DIHE)=867.048 E(IMPR)=93.217 E(VDW )=782.438 E(ELEC)=-18052.935 | | E(HARM)=1368.390 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=28.370 | | 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 200 steps ----------------------- | E(kin)+E(total)=612.382 E(kin)=247.046 temperature=14.409 | | Etotal =449.693 grad(E)=1.281 E(BOND)=132.290 E(ANGL)=106.617 | | E(DIHE)=8.042 E(IMPR)=8.585 E(VDW )=53.905 E(ELEC)=106.389 | | E(HARM)=289.178 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30605 -1.12026 9.51466 velocity [A/ps] : -0.01427 -0.00892 -0.02543 ang. mom. [amu A/ps] : 83119.12646 32654.71094 26843.53034 kin. ener. [Kcal/mol] : 0.31954 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: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30605 -1.12026 9.51466 velocity [A/ps] : 0.03874 -0.01576 -0.01736 ang. mom. [amu A/ps] : -20123.29723 94548.35188 2925.40283 kin. ener. [Kcal/mol] : 0.70486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30605 -1.12026 9.51466 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)=-6227.244 E(kin)=6801.303 temperature=396.682 | | Etotal =-13028.548 grad(E)=27.491 E(BOND)=1779.500 E(ANGL)=1230.897 | | E(DIHE)=888.267 E(IMPR)=95.026 E(VDW )=860.623 E(ELEC)=-17921.869 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=23.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2973.907 E(kin)=6639.772 temperature=387.261 | | Etotal =-9613.680 grad(E)=34.566 E(BOND)=2561.665 E(ANGL)=1852.651 | | E(DIHE)=854.109 E(IMPR)=124.526 E(VDW )=619.942 E(ELEC)=-17633.426 | | E(HARM)=1947.546 E(CDIH)=20.994 E(NCS )=0.000 E(NOE )=38.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4326.352 E(kin)=6325.109 temperature=368.908 | | Etotal =-10651.461 grad(E)=32.296 E(BOND)=2304.468 E(ANGL)=1624.417 | | E(DIHE)=868.677 E(IMPR)=111.302 E(VDW )=747.333 E(ELEC)=-17850.260 | | E(HARM)=1495.244 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=32.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1080.669 E(kin)=266.531 temperature=15.545 | | Etotal =942.228 grad(E)=1.634 E(BOND)=184.582 E(ANGL)=145.322 | | E(DIHE)=10.643 E(IMPR)=9.866 E(VDW )=104.406 E(ELEC)=150.976 | | E(HARM)=672.245 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=4.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3091.559 E(kin)=6770.140 temperature=394.864 | | Etotal =-9861.699 grad(E)=34.656 E(BOND)=2612.922 E(ANGL)=1848.001 | | E(DIHE)=857.805 E(IMPR)=109.766 E(VDW )=904.228 E(ELEC)=-18017.460 | | E(HARM)=1774.143 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=37.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3011.525 E(kin)=6881.318 temperature=401.349 | | Etotal =-9892.843 grad(E)=33.937 E(BOND)=2523.582 E(ANGL)=1795.611 | | E(DIHE)=852.805 E(IMPR)=121.037 E(VDW )=736.193 E(ELEC)=-17721.777 | | E(HARM)=1747.771 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=37.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.420 E(kin)=103.542 temperature=6.039 | | Etotal =122.480 grad(E)=0.720 E(BOND)=119.494 E(ANGL)=82.571 | | E(DIHE)=4.036 E(IMPR)=4.473 E(VDW )=81.702 E(ELEC)=135.367 | | E(HARM)=57.586 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3668.938 E(kin)=6603.214 temperature=385.128 | | Etotal =-10272.152 grad(E)=33.117 E(BOND)=2414.025 E(ANGL)=1710.014 | | E(DIHE)=860.741 E(IMPR)=116.169 E(VDW )=741.763 E(ELEC)=-17786.019 | | E(HARM)=1621.508 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1009.220 E(kin)=343.834 temperature=20.054 | | Etotal =771.539 grad(E)=1.506 E(BOND)=190.204 E(ANGL)=145.928 | | E(DIHE)=11.304 E(IMPR)=9.075 E(VDW )=93.909 E(ELEC)=157.118 | | E(HARM)=493.515 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3059.367 E(kin)=6801.387 temperature=396.687 | | Etotal =-9860.754 grad(E)=33.852 E(BOND)=2532.113 E(ANGL)=1691.564 | | E(DIHE)=870.683 E(IMPR)=105.242 E(VDW )=710.352 E(ELEC)=-17555.744 | | E(HARM)=1742.011 E(CDIH)=13.247 E(NCS )=0.000 E(NOE )=29.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3095.471 E(kin)=6852.465 temperature=399.666 | | Etotal =-9947.936 grad(E)=33.821 E(BOND)=2487.653 E(ANGL)=1756.924 | | E(DIHE)=859.983 E(IMPR)=111.622 E(VDW )=798.779 E(ELEC)=-17728.225 | | E(HARM)=1717.067 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=35.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.299 E(kin)=92.678 temperature=5.405 | | Etotal =95.016 grad(E)=0.645 E(BOND)=91.377 E(ANGL)=74.002 | | E(DIHE)=6.400 E(IMPR)=2.125 E(VDW )=61.990 E(ELEC)=121.386 | | E(HARM)=41.686 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3477.783 E(kin)=6686.298 temperature=389.974 | | Etotal =-10164.080 grad(E)=33.351 E(BOND)=2438.568 E(ANGL)=1725.651 | | E(DIHE)=860.488 E(IMPR)=114.654 E(VDW )=760.768 E(ELEC)=-17766.754 | | E(HARM)=1653.361 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=35.376 | | 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 150 steps ----------------------- | E(kin)+E(total)=867.323 E(kin)=309.004 temperature=18.022 | | Etotal =650.551 grad(E)=1.327 E(BOND)=167.649 E(ANGL)=128.496 | | E(DIHE)=9.948 E(IMPR)=7.811 E(VDW )=88.784 E(ELEC)=148.698 | | E(HARM)=406.177 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=5.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3152.341 E(kin)=7032.580 temperature=410.171 | | Etotal =-10184.920 grad(E)=32.925 E(BOND)=2366.354 E(ANGL)=1642.905 | | E(DIHE)=880.980 E(IMPR)=103.741 E(VDW )=809.547 E(ELEC)=-17643.507 | | E(HARM)=1613.757 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3022.574 E(kin)=6879.345 temperature=401.234 | | Etotal =-9901.919 grad(E)=33.857 E(BOND)=2486.712 E(ANGL)=1762.648 | | E(DIHE)=870.961 E(IMPR)=113.126 E(VDW )=718.316 E(ELEC)=-17691.948 | | E(HARM)=1794.238 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=31.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.928 E(kin)=97.904 temperature=5.710 | | Etotal =117.314 grad(E)=0.612 E(BOND)=122.645 E(ANGL)=66.811 | | E(DIHE)=4.359 E(IMPR)=5.617 E(VDW )=41.082 E(ELEC)=99.306 | | E(HARM)=75.406 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3363.980 E(kin)=6734.559 temperature=392.789 | | Etotal =-10098.540 grad(E)=33.478 E(BOND)=2450.604 E(ANGL)=1734.900 | | E(DIHE)=863.107 E(IMPR)=114.272 E(VDW )=750.155 E(ELEC)=-17748.053 | | E(HARM)=1688.580 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=34.420 | | 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 200 steps ----------------------- | E(kin)+E(total)=776.813 E(kin)=284.599 temperature=16.599 | | Etotal =577.702 grad(E)=1.209 E(BOND)=158.980 E(ANGL)=117.286 | | E(DIHE)=9.977 E(IMPR)=7.354 E(VDW )=81.681 E(ELEC)=141.767 | | E(HARM)=358.996 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=4.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30202 -1.12333 9.51761 velocity [A/ps] : -0.06277 -0.05113 -0.03230 ang. mom. [amu A/ps] :-173837.58849 97000.19806 -66675.71164 kin. ener. [Kcal/mol] : 2.61109 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: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2243 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30202 -1.12333 9.51761 velocity [A/ps] : -0.03938 0.00472 -0.00480 ang. mom. [amu A/ps] : 11188.19803-553825.47481 110071.83998 kin. ener. [Kcal/mol] : 0.54867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30202 -1.12333 9.51761 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)=-3268.190 E(kin)=8530.487 temperature=497.536 | | Etotal =-11798.677 grad(E)=32.448 E(BOND)=2366.354 E(ANGL)=1642.905 | | E(DIHE)=880.980 E(IMPR)=103.741 E(VDW )=809.547 E(ELEC)=-17643.507 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=598.603 E(kin)=8384.837 temperature=489.041 | | Etotal =-7786.234 grad(E)=38.412 E(BOND)=3152.076 E(ANGL)=2181.903 | | E(DIHE)=854.542 E(IMPR)=139.436 E(VDW )=551.730 E(ELEC)=-17101.044 | | E(HARM)=2369.489 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=46.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1117.874 E(kin)=7937.268 temperature=462.936 | | Etotal =-9055.142 grad(E)=36.238 E(BOND)=2839.273 E(ANGL)=2031.801 | | E(DIHE)=870.805 E(IMPR)=125.256 E(VDW )=720.970 E(ELEC)=-17493.249 | | E(HARM)=1792.104 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=43.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1315.902 E(kin)=300.665 temperature=17.536 | | Etotal =1203.584 grad(E)=1.599 E(BOND)=212.889 E(ANGL)=156.754 | | E(DIHE)=6.277 E(IMPR)=7.861 E(VDW )=115.429 E(ELEC)=225.592 | | E(HARM)=817.304 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=410.934 E(kin)=8527.296 temperature=497.349 | | Etotal =-8116.362 grad(E)=38.525 E(BOND)=3179.130 E(ANGL)=2230.613 | | E(DIHE)=848.095 E(IMPR)=131.702 E(VDW )=853.144 E(ELEC)=-17580.071 | | E(HARM)=2143.752 E(CDIH)=24.974 E(NCS )=0.000 E(NOE )=52.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=546.582 E(kin)=8607.919 temperature=502.052 | | Etotal =-8061.337 grad(E)=38.079 E(BOND)=3103.539 E(ANGL)=2226.960 | | E(DIHE)=851.774 E(IMPR)=135.154 E(VDW )=671.168 E(ELEC)=-17235.998 | | E(HARM)=2127.595 E(CDIH)=16.626 E(NCS )=0.000 E(NOE )=41.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.448 E(kin)=86.399 temperature=5.039 | | Etotal =129.423 grad(E)=0.411 E(BOND)=108.640 E(ANGL)=55.195 | | E(DIHE)=2.168 E(IMPR)=4.086 E(VDW )=91.521 E(ELEC)=139.674 | | E(HARM)=74.672 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=4.624 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-285.646 E(kin)=8272.594 temperature=482.494 | | Etotal =-8558.240 grad(E)=37.159 E(BOND)=2971.406 E(ANGL)=2129.380 | | E(DIHE)=861.289 E(IMPR)=130.205 E(VDW )=696.069 E(ELEC)=-17364.624 | | E(HARM)=1959.850 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=42.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1250.071 E(kin)=401.716 temperature=23.430 | | Etotal =989.744 grad(E)=1.486 E(BOND)=214.526 E(ANGL)=152.745 | | E(DIHE)=10.611 E(IMPR)=7.984 E(VDW )=107.099 E(ELEC)=227.475 | | E(HARM)=604.086 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=4.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=409.484 E(kin)=8503.236 temperature=495.946 | | Etotal =-8093.752 grad(E)=37.950 E(BOND)=2990.164 E(ANGL)=2274.322 | | E(DIHE)=858.720 E(IMPR)=124.348 E(VDW )=689.055 E(ELEC)=-17194.826 | | E(HARM)=2099.087 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=46.947 | | 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 50 steps ----------------------------- | E(kin)+E(total)=364.221 E(kin)=8571.051 temperature=499.901 | | Etotal =-8206.830 grad(E)=37.820 E(BOND)=3061.639 E(ANGL)=2192.820 | | E(DIHE)=853.387 E(IMPR)=130.879 E(VDW )=819.090 E(ELEC)=-17409.133 | | E(HARM)=2085.221 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=42.529 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.182 E(kin)=69.044 temperature=4.027 | | Etotal =74.003 grad(E)=0.403 E(BOND)=94.808 E(ANGL)=47.874 | | E(DIHE)=4.285 E(IMPR)=4.400 E(VDW )=59.045 E(ELEC)=118.306 | | E(HARM)=27.640 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-69.024 E(kin)=8372.079 temperature=488.296 | | Etotal =-8441.103 grad(E)=37.379 E(BOND)=3001.483 E(ANGL)=2150.527 | | E(DIHE)=858.655 E(IMPR)=130.429 E(VDW )=737.076 E(ELEC)=-17379.460 | | E(HARM)=2001.640 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=42.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1065.804 E(kin)=359.120 temperature=20.945 | | Etotal =826.033 grad(E)=1.275 E(BOND)=188.379 E(ANGL)=131.196 | | E(DIHE)=9.750 E(IMPR)=7.003 E(VDW )=110.327 E(ELEC)=199.003 | | E(HARM)=497.019 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=358.657 E(kin)=8734.391 temperature=509.428 | | Etotal =-8375.734 grad(E)=36.980 E(BOND)=2935.625 E(ANGL)=2097.171 | | E(DIHE)=882.520 E(IMPR)=130.250 E(VDW )=735.817 E(ELEC)=-17242.423 | | E(HARM)=2030.240 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=40.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=405.470 E(kin)=8585.761 temperature=500.759 | | Etotal =-8180.291 grad(E)=37.875 E(BOND)=3045.588 E(ANGL)=2179.867 | | E(DIHE)=868.491 E(IMPR)=130.580 E(VDW )=665.162 E(ELEC)=-17249.915 | | E(HARM)=2115.400 E(CDIH)=18.653 E(NCS )=0.000 E(NOE )=45.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.997 E(kin)=67.086 temperature=3.913 | | Etotal =73.412 grad(E)=0.447 E(BOND)=97.479 E(ANGL)=61.666 | | E(DIHE)=8.951 E(IMPR)=3.029 E(VDW )=40.803 E(ELEC)=80.464 | | E(HARM)=31.635 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=49.600 E(kin)=8425.500 temperature=491.412 | | Etotal =-8375.900 grad(E)=37.503 E(BOND)=3012.510 E(ANGL)=2157.862 | | E(DIHE)=861.114 E(IMPR)=130.467 E(VDW )=719.097 E(ELEC)=-17347.074 | | E(HARM)=2030.080 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=43.458 | | 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 200 steps ----------------------- | E(kin)+E(total)=945.669 E(kin)=326.208 temperature=19.026 | | Etotal =725.155 grad(E)=1.146 E(BOND)=171.333 E(ANGL)=118.412 | | E(DIHE)=10.463 E(IMPR)=6.252 E(VDW )=102.542 E(ELEC)=185.653 | | E(HARM)=433.529 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=5.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.02518 -0.04098 -0.00977 ang. mom. [amu A/ps] : 518145.84115 186418.91870-108256.33937 kin. ener. [Kcal/mol] : 0.82797 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: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5752 SELRPN: 0 atoms have been selected out of 5752 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.00237 -0.02030 0.01466 ang. mom. [amu A/ps] : 581273.25226 -28052.69517 121040.47189 kin. ener. [Kcal/mol] : 0.21739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 14840 exclusions, 5050 interactions(1-4) and 9790 GB exclusions NBONDS: found 560441 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)=18.024 E(kin)=8658.959 temperature=505.029 | | Etotal =-8640.935 grad(E)=36.564 E(BOND)=2935.625 E(ANGL)=2097.171 | | E(DIHE)=2647.560 E(IMPR)=130.250 E(VDW )=735.817 E(ELEC)=-17242.423 | | E(HARM)=0.000 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=40.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-433.024 E(kin)=8680.486 temperature=506.284 | | Etotal =-9113.510 grad(E)=36.677 E(BOND)=2840.991 E(ANGL)=2364.141 | | E(DIHE)=2148.825 E(IMPR)=164.817 E(VDW )=575.035 E(ELEC)=-17292.701 | | E(HARM)=0.000 E(CDIH)=18.636 E(NCS )=0.000 E(NOE )=66.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-117.718 E(kin)=8630.643 temperature=503.377 | | Etotal =-8748.361 grad(E)=36.599 E(BOND)=2932.155 E(ANGL)=2274.745 | | E(DIHE)=2353.723 E(IMPR)=150.966 E(VDW )=751.742 E(ELEC)=-17285.327 | | E(HARM)=0.000 E(CDIH)=20.266 E(NCS )=0.000 E(NOE )=53.368 | | 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)=125.610 E(kin)=88.114 temperature=5.139 | | Etotal =183.500 grad(E)=0.281 E(BOND)=93.141 E(ANGL)=83.126 | | E(DIHE)=135.500 E(IMPR)=9.366 E(VDW )=90.949 E(ELEC)=62.378 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=8.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1004.217 E(kin)=8648.389 temperature=504.412 | | Etotal =-9652.605 grad(E)=35.765 E(BOND)=2734.308 E(ANGL)=2403.060 | | E(DIHE)=2046.391 E(IMPR)=185.218 E(VDW )=440.975 E(ELEC)=-17533.481 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=63.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-773.137 E(kin)=8641.589 temperature=504.015 | | Etotal =-9414.726 grad(E)=35.913 E(BOND)=2822.629 E(ANGL)=2402.646 | | E(DIHE)=2077.380 E(IMPR)=181.629 E(VDW )=466.678 E(ELEC)=-17461.802 | | E(HARM)=0.000 E(CDIH)=19.341 E(NCS )=0.000 E(NOE )=76.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.632 E(kin)=73.308 temperature=4.276 | | Etotal =130.216 grad(E)=0.239 E(BOND)=90.217 E(ANGL)=46.377 | | E(DIHE)=30.299 E(IMPR)=6.598 E(VDW )=43.745 E(ELEC)=74.434 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=9.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-445.427 E(kin)=8636.116 temperature=503.696 | | Etotal =-9081.544 grad(E)=36.256 E(BOND)=2877.392 E(ANGL)=2338.696 | | E(DIHE)=2215.551 E(IMPR)=166.297 E(VDW )=609.210 E(ELEC)=-17373.564 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=65.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=352.436 E(kin)=81.234 temperature=4.738 | | Etotal =369.222 grad(E)=0.431 E(BOND)=106.800 E(ANGL)=92.844 | | E(DIHE)=169.500 E(IMPR)=17.340 E(VDW )=159.399 E(ELEC)=111.811 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=14.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1276.899 E(kin)=8565.107 temperature=499.555 | | Etotal =-9842.006 grad(E)=35.546 E(BOND)=2699.956 E(ANGL)=2395.758 | | E(DIHE)=1986.807 E(IMPR)=188.728 E(VDW )=688.649 E(ELEC)=-17901.634 | | E(HARM)=0.000 E(CDIH)=23.476 E(NCS )=0.000 E(NOE )=76.254 | | 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)=-1125.042 E(kin)=8604.020 temperature=501.824 | | Etotal =-9729.063 grad(E)=35.500 E(BOND)=2777.745 E(ANGL)=2394.779 | | E(DIHE)=2030.790 E(IMPR)=190.034 E(VDW )=562.745 E(ELEC)=-17780.285 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=74.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.546 E(kin)=54.947 temperature=3.205 | | Etotal =114.385 grad(E)=0.229 E(BOND)=84.153 E(ANGL)=32.250 | | E(DIHE)=20.800 E(IMPR)=5.746 E(VDW )=60.713 E(ELEC)=125.997 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-671.966 E(kin)=8625.418 temperature=503.072 | | Etotal =-9297.383 grad(E)=36.004 E(BOND)=2844.176 E(ANGL)=2357.390 | | E(DIHE)=2153.964 E(IMPR)=174.210 E(VDW )=593.722 E(ELEC)=-17509.138 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=68.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=434.154 E(kin)=75.064 temperature=4.378 | | Etotal =434.071 grad(E)=0.518 E(BOND)=110.323 E(ANGL)=82.416 | | E(DIHE)=163.963 E(IMPR)=18.349 E(VDW )=136.555 E(ELEC)=224.469 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=13.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1452.281 E(kin)=8555.900 temperature=499.018 | | Etotal =-10008.181 grad(E)=35.345 E(BOND)=2680.092 E(ANGL)=2385.882 | | E(DIHE)=1967.679 E(IMPR)=203.818 E(VDW )=582.930 E(ELEC)=-17916.573 | | E(HARM)=0.000 E(CDIH)=21.387 E(NCS )=0.000 E(NOE )=66.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.298 E(kin)=8594.510 temperature=501.270 | | Etotal =-10001.808 grad(E)=35.237 E(BOND)=2745.955 E(ANGL)=2350.605 | | E(DIHE)=1985.577 E(IMPR)=195.419 E(VDW )=657.904 E(ELEC)=-18039.565 | | E(HARM)=0.000 E(CDIH)=20.287 E(NCS )=0.000 E(NOE )=82.009 | | 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)=65.434 E(kin)=60.318 temperature=3.518 | | Etotal =73.543 grad(E)=0.221 E(BOND)=78.942 E(ANGL)=44.143 | | E(DIHE)=9.231 E(IMPR)=6.479 E(VDW )=38.311 E(ELEC)=60.553 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-855.799 E(kin)=8617.691 temperature=502.622 | | Etotal =-9473.490 grad(E)=35.812 E(BOND)=2819.621 E(ANGL)=2355.694 | | E(DIHE)=2111.868 E(IMPR)=179.512 E(VDW )=609.767 E(ELEC)=-17641.745 | | E(HARM)=0.000 E(CDIH)=20.110 E(NCS )=0.000 E(NOE )=71.683 | | 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 200 steps ----------------------- | E(kin)+E(total)=493.783 E(kin)=72.902 temperature=4.252 | | Etotal =485.495 grad(E)=0.569 E(BOND)=111.782 E(ANGL)=74.767 | | E(DIHE)=159.689 E(IMPR)=18.637 E(VDW )=122.983 E(ELEC)=302.424 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=13.736 | | 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 579395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1560.228 E(kin)=8582.129 temperature=500.547 | | Etotal =-10142.357 grad(E)=35.095 E(BOND)=2647.073 E(ANGL)=2447.830 | | E(DIHE)=1966.474 E(IMPR)=206.543 E(VDW )=668.800 E(ELEC)=-18186.757 | | E(HARM)=0.000 E(CDIH)=23.598 E(NCS )=0.000 E(NOE )=84.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1532.834 E(kin)=8585.210 temperature=500.727 | | Etotal =-10118.044 grad(E)=35.212 E(BOND)=2736.404 E(ANGL)=2374.362 | | E(DIHE)=1971.434 E(IMPR)=204.054 E(VDW )=642.154 E(ELEC)=-18146.672 | | E(HARM)=0.000 E(CDIH)=22.412 E(NCS )=0.000 E(NOE )=77.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.753 E(kin)=46.892 temperature=2.735 | | Etotal =59.568 grad(E)=0.257 E(BOND)=64.363 E(ANGL)=40.268 | | E(DIHE)=5.469 E(IMPR)=3.877 E(VDW )=45.662 E(ELEC)=85.551 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=6.136 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-991.206 E(kin)=8611.195 temperature=502.243 | | Etotal =-9602.401 grad(E)=35.692 E(BOND)=2802.978 E(ANGL)=2359.428 | | E(DIHE)=2083.781 E(IMPR)=184.420 E(VDW )=616.245 E(ELEC)=-17742.730 | | E(HARM)=0.000 E(CDIH)=20.570 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 250 steps ----------------------- | E(kin)+E(total)=518.511 E(kin)=69.716 temperature=4.066 | | Etotal =505.714 grad(E)=0.574 E(BOND)=109.237 E(ANGL)=69.657 | | E(DIHE)=153.499 E(IMPR)=19.423 E(VDW )=112.626 E(ELEC)=339.741 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=12.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1783.015 E(kin)=8579.586 temperature=500.399 | | Etotal =-10362.601 grad(E)=34.986 E(BOND)=2728.869 E(ANGL)=2414.717 | | E(DIHE)=1968.453 E(IMPR)=199.495 E(VDW )=649.516 E(ELEC)=-18418.900 | | E(HARM)=0.000 E(CDIH)=19.212 E(NCS )=0.000 E(NOE )=76.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.566 E(kin)=8600.523 temperature=501.620 | | Etotal =-10281.090 grad(E)=35.112 E(BOND)=2726.325 E(ANGL)=2384.696 | | E(DIHE)=1962.049 E(IMPR)=200.920 E(VDW )=661.922 E(ELEC)=-18311.991 | | E(HARM)=0.000 E(CDIH)=21.119 E(NCS )=0.000 E(NOE )=73.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.822 E(kin)=50.142 temperature=2.924 | | Etotal =111.459 grad(E)=0.164 E(BOND)=72.097 E(ANGL)=44.520 | | E(DIHE)=9.046 E(IMPR)=6.024 E(VDW )=10.879 E(ELEC)=73.066 | | E(HARM)=0.000 E(CDIH)=4.395 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1106.099 E(kin)=8609.416 temperature=502.139 | | Etotal =-9715.515 grad(E)=35.595 E(BOND)=2790.202 E(ANGL)=2363.639 | | E(DIHE)=2063.492 E(IMPR)=187.170 E(VDW )=623.857 E(ELEC)=-17837.607 | | E(HARM)=0.000 E(CDIH)=20.662 E(NCS )=0.000 E(NOE )=73.069 | | 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 300 steps ----------------------- | E(kin)+E(total)=540.323 E(kin)=66.971 temperature=3.906 | | Etotal =528.363 grad(E)=0.571 E(BOND)=107.825 E(ANGL)=66.802 | | E(DIHE)=147.332 E(IMPR)=18.927 E(VDW )=104.307 E(ELEC)=376.941 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=12.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1861.427 E(kin)=8558.171 temperature=499.150 | | Etotal =-10419.598 grad(E)=34.671 E(BOND)=2732.556 E(ANGL)=2330.553 | | E(DIHE)=1998.393 E(IMPR)=192.592 E(VDW )=617.355 E(ELEC)=-18392.491 | | E(HARM)=0.000 E(CDIH)=27.069 E(NCS )=0.000 E(NOE )=74.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.014 E(kin)=8581.278 temperature=500.498 | | Etotal =-10435.292 grad(E)=34.900 E(BOND)=2692.347 E(ANGL)=2349.674 | | E(DIHE)=1971.525 E(IMPR)=188.921 E(VDW )=641.154 E(ELEC)=-18379.473 | | E(HARM)=0.000 E(CDIH)=22.131 E(NCS )=0.000 E(NOE )=78.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.344 E(kin)=56.065 temperature=3.270 | | Etotal =61.549 grad(E)=0.421 E(BOND)=75.561 E(ANGL)=56.792 | | E(DIHE)=17.862 E(IMPR)=11.026 E(VDW )=12.967 E(ELEC)=65.303 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1212.944 E(kin)=8605.396 temperature=501.905 | | Etotal =-9818.341 grad(E)=35.496 E(BOND)=2776.223 E(ANGL)=2361.644 | | E(DIHE)=2050.354 E(IMPR)=187.420 E(VDW )=626.328 E(ELEC)=-17915.016 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=73.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=564.717 E(kin)=66.260 temperature=3.865 | | Etotal =550.696 grad(E)=0.603 E(BOND)=109.332 E(ANGL)=65.647 | | E(DIHE)=140.310 E(IMPR)=18.022 E(VDW )=96.883 E(ELEC)=397.931 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=11.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1901.315 E(kin)=8570.204 temperature=499.852 | | Etotal =-10471.519 grad(E)=34.806 E(BOND)=2830.404 E(ANGL)=2324.494 | | E(DIHE)=1952.762 E(IMPR)=187.728 E(VDW )=581.019 E(ELEC)=-18453.799 | | E(HARM)=0.000 E(CDIH)=35.623 E(NCS )=0.000 E(NOE )=70.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.635 E(kin)=8578.425 temperature=500.331 | | Etotal =-10472.061 grad(E)=34.940 E(BOND)=2694.388 E(ANGL)=2334.305 | | E(DIHE)=1958.330 E(IMPR)=193.308 E(VDW )=558.553 E(ELEC)=-18305.938 | | E(HARM)=0.000 E(CDIH)=23.731 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.694 E(kin)=46.643 temperature=2.720 | | Etotal =51.868 grad(E)=0.272 E(BOND)=72.210 E(ANGL)=33.441 | | E(DIHE)=13.353 E(IMPR)=5.189 E(VDW )=35.249 E(ELEC)=54.996 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1298.031 E(kin)=8602.025 temperature=501.708 | | Etotal =-9900.056 grad(E)=35.426 E(BOND)=2765.994 E(ANGL)=2358.227 | | E(DIHE)=2038.851 E(IMPR)=188.156 E(VDW )=617.856 E(ELEC)=-17963.882 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=73.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=574.315 E(kin)=64.754 temperature=3.777 | | Etotal =558.959 grad(E)=0.601 E(BOND)=108.829 E(ANGL)=63.186 | | E(DIHE)=134.813 E(IMPR)=17.069 E(VDW )=94.185 E(ELEC)=394.523 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=11.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1993.438 E(kin)=8530.019 temperature=497.508 | | Etotal =-10523.458 grad(E)=35.125 E(BOND)=2864.609 E(ANGL)=2335.417 | | E(DIHE)=1941.409 E(IMPR)=200.760 E(VDW )=608.650 E(ELEC)=-18564.161 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=62.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.019 E(kin)=8584.846 temperature=500.706 | | Etotal =-10567.865 grad(E)=34.922 E(BOND)=2692.573 E(ANGL)=2378.044 | | E(DIHE)=1945.768 E(IMPR)=199.153 E(VDW )=605.768 E(ELEC)=-18481.615 | | E(HARM)=0.000 E(CDIH)=29.637 E(NCS )=0.000 E(NOE )=62.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.678 E(kin)=47.287 temperature=2.758 | | Etotal =49.087 grad(E)=0.184 E(BOND)=72.983 E(ANGL)=38.826 | | E(DIHE)=12.524 E(IMPR)=6.575 E(VDW )=15.791 E(ELEC)=50.091 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1374.140 E(kin)=8600.116 temperature=501.597 | | Etotal =-9974.257 grad(E)=35.370 E(BOND)=2757.836 E(ANGL)=2360.429 | | E(DIHE)=2028.508 E(IMPR)=189.378 E(VDW )=616.513 E(ELEC)=-18021.408 | | E(HARM)=0.000 E(CDIH)=22.163 E(NCS )=0.000 E(NOE )=72.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=582.843 E(kin)=63.283 temperature=3.691 | | Etotal =567.481 grad(E)=0.592 E(BOND)=107.944 E(ANGL)=61.279 | | E(DIHE)=130.493 E(IMPR)=16.605 E(VDW )=89.035 E(ELEC)=406.334 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=11.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2131.902 E(kin)=8551.623 temperature=498.768 | | Etotal =-10683.525 grad(E)=34.850 E(BOND)=2766.704 E(ANGL)=2339.259 | | E(DIHE)=1937.621 E(IMPR)=192.501 E(VDW )=675.644 E(ELEC)=-18681.010 | | E(HARM)=0.000 E(CDIH)=25.181 E(NCS )=0.000 E(NOE )=60.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2099.998 E(kin)=8588.888 temperature=500.942 | | Etotal =-10688.886 grad(E)=34.910 E(BOND)=2687.406 E(ANGL)=2355.543 | | E(DIHE)=1934.251 E(IMPR)=197.053 E(VDW )=571.105 E(ELEC)=-18535.018 | | E(HARM)=0.000 E(CDIH)=26.527 E(NCS )=0.000 E(NOE )=74.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.451 E(kin)=42.432 temperature=2.475 | | Etotal =53.922 grad(E)=0.214 E(BOND)=69.615 E(ANGL)=23.053 | | E(DIHE)=11.833 E(IMPR)=6.325 E(VDW )=51.130 E(ELEC)=83.909 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=11.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1446.726 E(kin)=8598.993 temperature=501.531 | | Etotal =-10045.720 grad(E)=35.324 E(BOND)=2750.793 E(ANGL)=2359.940 | | E(DIHE)=2019.083 E(IMPR)=190.146 E(VDW )=611.973 E(ELEC)=-18072.769 | | E(HARM)=0.000 E(CDIH)=22.600 E(NCS )=0.000 E(NOE )=72.516 | | 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 500 steps ----------------------- | E(kin)+E(total)=594.499 E(kin)=61.609 temperature=3.593 | | Etotal =579.728 grad(E)=0.582 E(BOND)=106.854 E(ANGL)=58.608 | | E(DIHE)=127.040 E(IMPR)=16.046 E(VDW )=87.072 E(ELEC)=415.983 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2137.972 E(kin)=8571.680 temperature=499.938 | | Etotal =-10709.652 grad(E)=34.618 E(BOND)=2692.443 E(ANGL)=2361.534 | | E(DIHE)=1958.581 E(IMPR)=208.832 E(VDW )=546.866 E(ELEC)=-18561.477 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=65.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.010 E(kin)=8574.025 temperature=500.075 | | Etotal =-10707.035 grad(E)=34.830 E(BOND)=2681.165 E(ANGL)=2339.793 | | E(DIHE)=1938.131 E(IMPR)=199.391 E(VDW )=638.943 E(ELEC)=-18595.937 | | E(HARM)=0.000 E(CDIH)=22.526 E(NCS )=0.000 E(NOE )=68.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.137 E(kin)=38.265 temperature=2.232 | | Etotal =42.407 grad(E)=0.228 E(BOND)=65.522 E(ANGL)=39.786 | | E(DIHE)=7.535 E(IMPR)=5.994 E(VDW )=54.841 E(ELEC)=64.415 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1509.116 E(kin)=8596.724 temperature=501.399 | | Etotal =-10105.839 grad(E)=35.279 E(BOND)=2744.463 E(ANGL)=2358.108 | | E(DIHE)=2011.723 E(IMPR)=190.986 E(VDW )=614.424 E(ELEC)=-18120.329 | | E(HARM)=0.000 E(CDIH)=22.593 E(NCS )=0.000 E(NOE )=72.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=600.223 E(kin)=60.293 temperature=3.517 | | Etotal =584.669 grad(E)=0.577 E(BOND)=105.692 E(ANGL)=57.446 | | E(DIHE)=123.364 E(IMPR)=15.633 E(VDW )=85.005 E(ELEC)=424.627 | | E(HARM)=0.000 E(CDIH)=5.672 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 635520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2446.836 E(kin)=8521.896 temperature=497.034 | | Etotal =-10968.732 grad(E)=34.127 E(BOND)=2630.036 E(ANGL)=2370.885 | | E(DIHE)=1905.658 E(IMPR)=208.871 E(VDW )=499.696 E(ELEC)=-18690.129 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=88.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.220 E(kin)=8608.771 temperature=502.101 | | Etotal =-10935.990 grad(E)=34.546 E(BOND)=2649.998 E(ANGL)=2317.258 | | E(DIHE)=1935.521 E(IMPR)=205.202 E(VDW )=523.522 E(ELEC)=-18661.526 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=73.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.324 E(kin)=61.259 temperature=3.573 | | Etotal =135.790 grad(E)=0.245 E(BOND)=68.669 E(ANGL)=53.462 | | E(DIHE)=20.144 E(IMPR)=6.129 E(VDW )=10.510 E(ELEC)=92.061 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1577.291 E(kin)=8597.727 temperature=501.457 | | Etotal =-10175.018 grad(E)=35.218 E(BOND)=2736.591 E(ANGL)=2354.704 | | E(DIHE)=2005.373 E(IMPR)=192.171 E(VDW )=606.849 E(ELEC)=-18165.429 | | E(HARM)=0.000 E(CDIH)=22.405 E(NCS )=0.000 E(NOE )=72.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=618.862 E(kin)=60.466 temperature=3.527 | | Etotal =606.244 grad(E)=0.593 E(BOND)=106.370 E(ANGL)=58.230 | | E(DIHE)=120.116 E(IMPR)=15.575 E(VDW )=85.230 E(ELEC)=434.008 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=10.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2310.697 E(kin)=8632.532 temperature=503.487 | | Etotal =-10943.229 grad(E)=34.170 E(BOND)=2642.444 E(ANGL)=2296.997 | | E(DIHE)=1931.761 E(IMPR)=206.659 E(VDW )=596.554 E(ELEC)=-18693.002 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=61.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.130 E(kin)=8558.659 temperature=499.179 | | Etotal =-10885.789 grad(E)=34.551 E(BOND)=2649.670 E(ANGL)=2328.816 | | E(DIHE)=1918.150 E(IMPR)=209.645 E(VDW )=559.274 E(ELEC)=-18644.949 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=73.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.729 E(kin)=36.167 temperature=2.109 | | Etotal =39.575 grad(E)=0.208 E(BOND)=58.043 E(ANGL)=30.672 | | E(DIHE)=12.530 E(IMPR)=6.973 E(VDW )=23.518 E(ELEC)=37.865 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=10.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1634.971 E(kin)=8594.722 temperature=501.282 | | Etotal =-10229.693 grad(E)=35.167 E(BOND)=2729.905 E(ANGL)=2352.713 | | E(DIHE)=1998.664 E(IMPR)=193.515 E(VDW )=603.189 E(ELEC)=-18202.315 | | E(HARM)=0.000 E(CDIH)=22.207 E(NCS )=0.000 E(NOE )=72.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=627.360 E(kin)=59.866 temperature=3.492 | | Etotal =612.578 grad(E)=0.599 E(BOND)=106.018 E(ANGL)=57.008 | | E(DIHE)=117.772 E(IMPR)=15.791 E(VDW )=83.118 E(ELEC)=436.246 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=10.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2267.434 E(kin)=8634.425 temperature=503.598 | | Etotal =-10901.859 grad(E)=34.230 E(BOND)=2649.348 E(ANGL)=2308.690 | | E(DIHE)=1880.991 E(IMPR)=202.986 E(VDW )=484.818 E(ELEC)=-18529.228 | | E(HARM)=0.000 E(CDIH)=22.871 E(NCS )=0.000 E(NOE )=77.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.782 E(kin)=8567.065 temperature=499.669 | | Etotal =-10871.847 grad(E)=34.592 E(BOND)=2653.438 E(ANGL)=2322.367 | | E(DIHE)=1910.779 E(IMPR)=199.085 E(VDW )=503.416 E(ELEC)=-18553.128 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=70.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.574 E(kin)=49.161 temperature=2.867 | | Etotal =56.510 grad(E)=0.374 E(BOND)=60.338 E(ANGL)=42.693 | | E(DIHE)=17.903 E(IMPR)=4.926 E(VDW )=42.288 E(ELEC)=67.836 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=9.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1682.815 E(kin)=8592.747 temperature=501.167 | | Etotal =-10275.561 grad(E)=35.126 E(BOND)=2724.443 E(ANGL)=2350.545 | | E(DIHE)=1992.386 E(IMPR)=193.913 E(VDW )=596.063 E(ELEC)=-18227.373 | | E(HARM)=0.000 E(CDIH)=22.151 E(NCS )=0.000 E(NOE )=72.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=628.698 E(kin)=59.592 temperature=3.476 | | Etotal =613.211 grad(E)=0.605 E(BOND)=105.284 E(ANGL)=56.648 | | E(DIHE)=115.822 E(IMPR)=15.340 E(VDW )=84.871 E(ELEC)=430.359 | | E(HARM)=0.000 E(CDIH)=5.727 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 652641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2472.205 E(kin)=8541.948 temperature=498.204 | | Etotal =-11014.153 grad(E)=34.697 E(BOND)=2670.162 E(ANGL)=2327.614 | | E(DIHE)=1869.255 E(IMPR)=178.506 E(VDW )=452.089 E(ELEC)=-18607.992 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=74.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2386.735 E(kin)=8597.265 temperature=501.430 | | Etotal =-10984.000 grad(E)=34.447 E(BOND)=2633.980 E(ANGL)=2332.706 | | E(DIHE)=1873.091 E(IMPR)=192.473 E(VDW )=480.633 E(ELEC)=-18589.961 | | E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=71.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.619 E(kin)=51.103 temperature=2.981 | | Etotal =85.734 grad(E)=0.303 E(BOND)=51.698 E(ANGL)=28.247 | | E(DIHE)=5.592 E(IMPR)=5.471 E(VDW )=51.550 E(ELEC)=60.036 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=7.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1729.743 E(kin)=8593.048 temperature=501.184 | | Etotal =-10322.790 grad(E)=35.081 E(BOND)=2718.412 E(ANGL)=2349.356 | | E(DIHE)=1984.433 E(IMPR)=193.817 E(VDW )=588.367 E(ELEC)=-18251.546 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=72.277 | | 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 750 steps ----------------------- | E(kin)+E(total)=632.585 E(kin)=59.075 temperature=3.446 | | Etotal =618.609 grad(E)=0.613 E(BOND)=105.039 E(ANGL)=55.390 | | E(DIHE)=115.793 E(IMPR)=14.892 E(VDW )=87.916 E(ELEC)=425.772 | | E(HARM)=0.000 E(CDIH)=5.718 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 | ------------------------------------------------------------------------------- NBONDS: found 657240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2600.480 E(kin)=8540.985 temperature=498.148 | | Etotal =-11141.465 grad(E)=34.685 E(BOND)=2638.866 E(ANGL)=2237.959 | | E(DIHE)=1888.934 E(IMPR)=187.804 E(VDW )=457.362 E(ELEC)=-18649.859 | | E(HARM)=0.000 E(CDIH)=31.046 E(NCS )=0.000 E(NOE )=66.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.374 E(kin)=8590.585 temperature=501.041 | | Etotal =-11175.959 grad(E)=34.272 E(BOND)=2607.629 E(ANGL)=2291.642 | | E(DIHE)=1879.233 E(IMPR)=186.554 E(VDW )=407.905 E(ELEC)=-18652.037 | | E(HARM)=0.000 E(CDIH)=22.850 E(NCS )=0.000 E(NOE )=80.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.164 E(kin)=49.595 temperature=2.893 | | Etotal =51.628 grad(E)=0.381 E(BOND)=51.895 E(ANGL)=40.491 | | E(DIHE)=6.646 E(IMPR)=4.293 E(VDW )=32.972 E(ELEC)=49.304 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1783.220 E(kin)=8592.894 temperature=501.175 | | Etotal =-10376.113 grad(E)=35.030 E(BOND)=2711.488 E(ANGL)=2345.749 | | E(DIHE)=1977.858 E(IMPR)=193.363 E(VDW )=577.089 E(ELEC)=-18276.577 | | E(HARM)=0.000 E(CDIH)=22.140 E(NCS )=0.000 E(NOE )=72.776 | | 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 800 steps ----------------------- | E(kin)+E(total)=646.663 E(kin)=58.531 temperature=3.414 | | Etotal =633.701 grad(E)=0.632 E(BOND)=105.977 E(ANGL)=56.338 | | E(DIHE)=114.984 E(IMPR)=14.565 E(VDW )=96.032 E(ELEC)=423.676 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=10.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2441.161 E(kin)=8538.105 temperature=497.980 | | Etotal =-10979.265 grad(E)=34.640 E(BOND)=2597.154 E(ANGL)=2360.670 | | E(DIHE)=1898.103 E(IMPR)=189.890 E(VDW )=345.742 E(ELEC)=-18486.171 | | E(HARM)=0.000 E(CDIH)=28.957 E(NCS )=0.000 E(NOE )=86.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.752 E(kin)=8552.472 temperature=498.818 | | Etotal =-11045.224 grad(E)=34.353 E(BOND)=2624.257 E(ANGL)=2325.671 | | E(DIHE)=1891.457 E(IMPR)=205.878 E(VDW )=480.901 E(ELEC)=-18664.040 | | E(HARM)=0.000 E(CDIH)=24.492 E(NCS )=0.000 E(NOE )=66.161 | | 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)=63.691 E(kin)=39.769 temperature=2.320 | | Etotal =63.531 grad(E)=0.202 E(BOND)=61.171 E(ANGL)=33.608 | | E(DIHE)=8.792 E(IMPR)=9.312 E(VDW )=82.903 E(ELEC)=85.823 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=8.149 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1824.957 E(kin)=8590.516 temperature=501.037 | | Etotal =-10415.473 grad(E)=34.990 E(BOND)=2706.357 E(ANGL)=2344.568 | | E(DIHE)=1972.776 E(IMPR)=194.099 E(VDW )=571.431 E(ELEC)=-18299.369 | | E(HARM)=0.000 E(CDIH)=22.279 E(NCS )=0.000 E(NOE )=72.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=649.372 E(kin)=58.376 temperature=3.405 | | Etotal =634.806 grad(E)=0.636 E(BOND)=105.886 E(ANGL)=55.462 | | E(DIHE)=113.408 E(IMPR)=14.610 E(VDW )=97.960 E(ELEC)=421.530 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2398.289 E(kin)=8600.770 temperature=501.635 | | Etotal =-10999.059 grad(E)=34.423 E(BOND)=2507.721 E(ANGL)=2336.124 | | E(DIHE)=1898.151 E(IMPR)=186.221 E(VDW )=513.038 E(ELEC)=-18541.135 | | E(HARM)=0.000 E(CDIH)=24.018 E(NCS )=0.000 E(NOE )=76.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.115 E(kin)=8567.943 temperature=499.720 | | Etotal =-11015.058 grad(E)=34.448 E(BOND)=2628.353 E(ANGL)=2340.479 | | E(DIHE)=1906.614 E(IMPR)=186.754 E(VDW )=386.683 E(ELEC)=-18561.823 | | E(HARM)=0.000 E(CDIH)=23.338 E(NCS )=0.000 E(NOE )=74.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.269 E(kin)=48.726 temperature=2.842 | | Etotal =53.189 grad(E)=0.271 E(BOND)=62.991 E(ANGL)=36.801 | | E(DIHE)=14.812 E(IMPR)=8.442 E(VDW )=60.306 E(ELEC)=60.685 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=9.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1859.521 E(kin)=8589.262 temperature=500.964 | | Etotal =-10448.783 grad(E)=34.960 E(BOND)=2702.023 E(ANGL)=2344.341 | | E(DIHE)=1969.100 E(IMPR)=193.691 E(VDW )=561.167 E(ELEC)=-18313.949 | | E(HARM)=0.000 E(CDIH)=22.338 E(NCS )=0.000 E(NOE )=72.507 | | 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 900 steps ----------------------- | E(kin)+E(total)=646.986 E(kin)=58.113 temperature=3.389 | | Etotal =632.148 grad(E)=0.633 E(BOND)=105.492 E(ANGL)=54.601 | | E(DIHE)=111.305 E(IMPR)=14.435 E(VDW )=105.148 E(ELEC)=414.288 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=10.744 | | 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 671549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2541.685 E(kin)=8605.088 temperature=501.887 | | Etotal =-11146.773 grad(E)=34.495 E(BOND)=2586.689 E(ANGL)=2233.010 | | E(DIHE)=1907.976 E(IMPR)=190.358 E(VDW )=467.480 E(ELEC)=-18614.776 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=66.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.772 E(kin)=8591.473 temperature=501.092 | | Etotal =-11082.245 grad(E)=34.498 E(BOND)=2636.263 E(ANGL)=2326.017 | | E(DIHE)=1882.684 E(IMPR)=196.457 E(VDW )=495.752 E(ELEC)=-18710.566 | | E(HARM)=0.000 E(CDIH)=23.289 E(NCS )=0.000 E(NOE )=67.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.051 E(kin)=43.825 temperature=2.556 | | Etotal =68.465 grad(E)=0.165 E(BOND)=67.741 E(ANGL)=37.942 | | E(DIHE)=12.814 E(IMPR)=9.700 E(VDW )=17.171 E(ELEC)=64.844 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=7.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1892.745 E(kin)=8589.379 temperature=500.970 | | Etotal =-10482.123 grad(E)=34.936 E(BOND)=2698.562 E(ANGL)=2343.376 | | E(DIHE)=1964.552 E(IMPR)=193.837 E(VDW )=557.724 E(ELEC)=-18334.824 | | E(HARM)=0.000 E(CDIH)=22.388 E(NCS )=0.000 E(NOE )=72.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=645.469 E(kin)=57.452 temperature=3.351 | | Etotal =631.533 grad(E)=0.626 E(BOND)=104.881 E(ANGL)=54.008 | | E(DIHE)=110.080 E(IMPR)=14.239 E(VDW )=103.455 E(ELEC)=413.118 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=10.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2531.933 E(kin)=8524.708 temperature=497.198 | | Etotal =-11056.641 grad(E)=34.562 E(BOND)=2621.100 E(ANGL)=2217.643 | | E(DIHE)=1884.707 E(IMPR)=185.472 E(VDW )=306.070 E(ELEC)=-18377.583 | | E(HARM)=0.000 E(CDIH)=39.646 E(NCS )=0.000 E(NOE )=66.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.377 E(kin)=8568.735 temperature=499.766 | | Etotal =-11075.112 grad(E)=34.479 E(BOND)=2639.411 E(ANGL)=2272.494 | | E(DIHE)=1900.563 E(IMPR)=190.111 E(VDW )=391.874 E(ELEC)=-18562.087 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=70.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.925 E(kin)=51.075 temperature=2.979 | | Etotal =60.043 grad(E)=0.253 E(BOND)=56.349 E(ANGL)=53.487 | | E(DIHE)=18.128 E(IMPR)=9.841 E(VDW )=39.323 E(ELEC)=76.547 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=12.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1923.426 E(kin)=8588.346 temperature=500.910 | | Etotal =-10511.773 grad(E)=34.913 E(BOND)=2695.605 E(ANGL)=2339.832 | | E(DIHE)=1961.352 E(IMPR)=193.650 E(VDW )=549.431 E(ELEC)=-18346.187 | | E(HARM)=0.000 E(CDIH)=22.347 E(NCS )=0.000 E(NOE )=72.196 | | 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 1000 steps ----------------------- | E(kin)+E(total)=643.245 E(kin)=57.327 temperature=3.344 | | Etotal =629.106 grad(E)=0.621 E(BOND)=103.802 E(ANGL)=56.149 | | E(DIHE)=108.272 E(IMPR)=14.075 E(VDW )=107.479 E(ELEC)=406.053 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=10.738 | | 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 676554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2665.698 E(kin)=8542.490 temperature=498.236 | | Etotal =-11208.188 grad(E)=34.438 E(BOND)=2622.640 E(ANGL)=2294.293 | | E(DIHE)=1908.742 E(IMPR)=197.706 E(VDW )=282.126 E(ELEC)=-18589.477 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=63.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.968 E(kin)=8591.091 temperature=501.070 | | Etotal =-11185.059 grad(E)=34.406 E(BOND)=2625.618 E(ANGL)=2270.776 | | E(DIHE)=1887.608 E(IMPR)=186.533 E(VDW )=297.871 E(ELEC)=-18537.917 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=66.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.202 E(kin)=54.384 temperature=3.172 | | Etotal =63.974 grad(E)=0.230 E(BOND)=61.729 E(ANGL)=38.217 | | E(DIHE)=17.965 E(IMPR)=5.426 E(VDW )=33.103 E(ELEC)=67.464 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=7.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1955.357 E(kin)=8588.477 temperature=500.918 | | Etotal =-10543.834 grad(E)=34.889 E(BOND)=2692.272 E(ANGL)=2336.544 | | E(DIHE)=1957.841 E(IMPR)=193.311 E(VDW )=537.452 E(ELEC)=-18355.317 | | E(HARM)=0.000 E(CDIH)=22.123 E(NCS )=0.000 E(NOE )=71.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=643.846 E(kin)=57.193 temperature=3.336 | | Etotal =630.620 grad(E)=0.618 E(BOND)=103.274 E(ANGL)=57.344 | | E(DIHE)=106.895 E(IMPR)=13.870 E(VDW )=117.999 E(ELEC)=398.637 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=10.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2595.668 E(kin)=8567.611 temperature=499.701 | | Etotal =-11163.279 grad(E)=34.800 E(BOND)=2690.808 E(ANGL)=2250.543 | | E(DIHE)=1907.514 E(IMPR)=190.308 E(VDW )=335.503 E(ELEC)=-18664.332 | | E(HARM)=0.000 E(CDIH)=23.770 E(NCS )=0.000 E(NOE )=102.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.903 E(kin)=8565.901 temperature=499.601 | | Etotal =-11166.804 grad(E)=34.355 E(BOND)=2624.692 E(ANGL)=2307.912 | | E(DIHE)=1899.648 E(IMPR)=196.277 E(VDW )=324.992 E(ELEC)=-18614.795 | | E(HARM)=0.000 E(CDIH)=21.231 E(NCS )=0.000 E(NOE )=73.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.112 E(kin)=51.434 temperature=3.000 | | Etotal =52.513 grad(E)=0.281 E(BOND)=63.319 E(ANGL)=35.716 | | E(DIHE)=12.346 E(IMPR)=5.032 E(VDW )=25.909 E(ELEC)=57.013 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=12.657 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1984.700 E(kin)=8587.451 temperature=500.858 | | Etotal =-10572.151 grad(E)=34.865 E(BOND)=2689.200 E(ANGL)=2335.242 | | E(DIHE)=1955.196 E(IMPR)=193.446 E(VDW )=527.795 E(ELEC)=-18367.112 | | E(HARM)=0.000 E(CDIH)=22.082 E(NCS )=0.000 E(NOE )=71.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=643.284 E(kin)=57.138 temperature=3.333 | | Etotal =629.737 grad(E)=0.617 E(BOND)=102.767 E(ANGL)=56.855 | | E(DIHE)=105.171 E(IMPR)=13.607 E(VDW )=123.612 E(ELEC)=393.392 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=10.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2626.251 E(kin)=8558.856 temperature=499.190 | | Etotal =-11185.108 grad(E)=34.517 E(BOND)=2676.699 E(ANGL)=2270.277 | | E(DIHE)=1869.638 E(IMPR)=196.379 E(VDW )=395.245 E(ELEC)=-18686.889 | | E(HARM)=0.000 E(CDIH)=28.643 E(NCS )=0.000 E(NOE )=64.902 | | 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)=-2591.856 E(kin)=8576.466 temperature=500.217 | | Etotal =-11168.322 grad(E)=34.363 E(BOND)=2630.193 E(ANGL)=2286.375 | | E(DIHE)=1880.147 E(IMPR)=194.012 E(VDW )=346.768 E(ELEC)=-18601.538 | | E(HARM)=0.000 E(CDIH)=19.379 E(NCS )=0.000 E(NOE )=76.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.018 E(kin)=49.398 temperature=2.881 | | Etotal =55.004 grad(E)=0.260 E(BOND)=61.001 E(ANGL)=49.978 | | E(DIHE)=7.220 E(IMPR)=4.284 E(VDW )=27.699 E(ELEC)=49.977 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=8.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2011.098 E(kin)=8586.973 temperature=500.830 | | Etotal =-10598.071 grad(E)=34.843 E(BOND)=2686.635 E(ANGL)=2333.118 | | E(DIHE)=1951.933 E(IMPR)=193.471 E(VDW )=519.924 E(ELEC)=-18377.304 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=72.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=641.232 E(kin)=56.867 temperature=3.317 | | Etotal =627.885 grad(E)=0.614 E(BOND)=102.022 E(ANGL)=57.444 | | E(DIHE)=104.003 E(IMPR)=13.339 E(VDW )=126.538 E(ELEC)=387.844 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=10.724 | | 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 684244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2653.015 E(kin)=8610.273 temperature=502.189 | | Etotal =-11263.289 grad(E)=34.117 E(BOND)=2674.499 E(ANGL)=2201.860 | | E(DIHE)=1865.988 E(IMPR)=184.092 E(VDW )=445.060 E(ELEC)=-18727.928 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=76.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.560 E(kin)=8575.850 temperature=500.181 | | Etotal =-11161.409 grad(E)=34.324 E(BOND)=2632.126 E(ANGL)=2283.764 | | E(DIHE)=1861.555 E(IMPR)=187.241 E(VDW )=405.395 E(ELEC)=-18626.529 | | E(HARM)=0.000 E(CDIH)=20.102 E(NCS )=0.000 E(NOE )=74.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.862 E(kin)=54.563 temperature=3.182 | | Etotal =59.937 grad(E)=0.296 E(BOND)=58.181 E(ANGL)=43.272 | | E(DIHE)=8.524 E(IMPR)=4.186 E(VDW )=43.665 E(ELEC)=63.747 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2035.034 E(kin)=8586.510 temperature=500.803 | | Etotal =-10621.544 grad(E)=34.821 E(BOND)=2684.363 E(ANGL)=2331.061 | | E(DIHE)=1948.167 E(IMPR)=193.211 E(VDW )=515.152 E(ELEC)=-18387.688 | | E(HARM)=0.000 E(CDIH)=21.887 E(NCS )=0.000 E(NOE )=72.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=638.159 E(kin)=56.817 temperature=3.314 | | Etotal =625.008 grad(E)=0.613 E(BOND)=101.166 E(ANGL)=57.772 | | E(DIHE)=103.417 E(IMPR)=13.145 E(VDW )=126.285 E(ELEC)=383.151 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2592.091 E(kin)=8577.707 temperature=500.290 | | Etotal =-11169.797 grad(E)=33.990 E(BOND)=2677.283 E(ANGL)=2261.662 | | E(DIHE)=1884.486 E(IMPR)=194.235 E(VDW )=261.762 E(ELEC)=-18531.292 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=65.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.584 E(kin)=8563.638 temperature=499.469 | | Etotal =-11155.221 grad(E)=34.400 E(BOND)=2626.999 E(ANGL)=2301.204 | | E(DIHE)=1881.017 E(IMPR)=189.210 E(VDW )=342.338 E(ELEC)=-18587.456 | | E(HARM)=0.000 E(CDIH)=18.842 E(NCS )=0.000 E(NOE )=72.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.198 E(kin)=46.740 temperature=2.726 | | Etotal =52.392 grad(E)=0.344 E(BOND)=59.601 E(ANGL)=36.310 | | E(DIHE)=5.319 E(IMPR)=2.906 E(VDW )=54.745 E(ELEC)=77.134 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=4.254 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2057.296 E(kin)=8585.595 temperature=500.750 | | Etotal =-10642.891 grad(E)=34.804 E(BOND)=2682.069 E(ANGL)=2329.867 | | E(DIHE)=1945.481 E(IMPR)=193.051 E(VDW )=508.240 E(ELEC)=-18395.679 | | E(HARM)=0.000 E(CDIH)=21.765 E(NCS )=0.000 E(NOE )=72.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=634.741 E(kin)=56.626 temperature=3.303 | | Etotal =621.334 grad(E)=0.610 E(BOND)=100.467 E(ANGL)=57.368 | | E(DIHE)=102.184 E(IMPR)=12.916 E(VDW )=128.750 E(ELEC)=377.761 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=10.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2651.425 E(kin)=8630.750 temperature=503.383 | | Etotal =-11282.175 grad(E)=34.089 E(BOND)=2644.406 E(ANGL)=2304.542 | | E(DIHE)=1868.091 E(IMPR)=191.797 E(VDW )=380.547 E(ELEC)=-18755.804 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=67.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.286 E(kin)=8581.455 temperature=500.508 | | Etotal =-11179.740 grad(E)=34.347 E(BOND)=2624.025 E(ANGL)=2335.418 | | E(DIHE)=1872.576 E(IMPR)=189.179 E(VDW )=311.014 E(ELEC)=-18599.824 | | E(HARM)=0.000 E(CDIH)=20.033 E(NCS )=0.000 E(NOE )=67.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.130 E(kin)=48.629 temperature=2.836 | | Etotal =66.042 grad(E)=0.282 E(BOND)=60.429 E(ANGL)=41.601 | | E(DIHE)=9.121 E(IMPR)=5.062 E(VDW )=31.388 E(ELEC)=82.320 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2078.103 E(kin)=8585.436 temperature=500.740 | | Etotal =-10663.539 grad(E)=34.787 E(BOND)=2679.836 E(ANGL)=2330.081 | | E(DIHE)=1942.677 E(IMPR)=192.902 E(VDW )=500.654 E(ELEC)=-18403.531 | | E(HARM)=0.000 E(CDIH)=21.699 E(NCS )=0.000 E(NOE )=72.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=631.109 E(kin)=56.345 temperature=3.286 | | Etotal =618.089 grad(E)=0.607 E(BOND)=99.852 E(ANGL)=56.852 | | E(DIHE)=101.191 E(IMPR)=12.726 E(VDW )=131.968 E(ELEC)=372.849 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=10.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2643.271 E(kin)=8510.533 temperature=496.372 | | Etotal =-11153.803 grad(E)=34.429 E(BOND)=2686.519 E(ANGL)=2337.230 | | E(DIHE)=1861.425 E(IMPR)=186.972 E(VDW )=352.646 E(ELEC)=-18655.277 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=61.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.901 E(kin)=8570.665 temperature=499.879 | | Etotal =-11212.566 grad(E)=34.217 E(BOND)=2610.273 E(ANGL)=2318.559 | | E(DIHE)=1862.207 E(IMPR)=194.435 E(VDW )=365.112 E(ELEC)=-18653.852 | | E(HARM)=0.000 E(CDIH)=20.910 E(NCS )=0.000 E(NOE )=69.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.561 E(kin)=37.666 temperature=2.197 | | Etotal =38.493 grad(E)=0.183 E(BOND)=59.377 E(ANGL)=29.619 | | E(DIHE)=8.579 E(IMPR)=5.113 E(VDW )=32.851 E(ELEC)=58.112 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2098.985 E(kin)=8584.889 temperature=500.708 | | Etotal =-10683.873 grad(E)=34.766 E(BOND)=2677.260 E(ANGL)=2329.654 | | E(DIHE)=1939.697 E(IMPR)=192.959 E(VDW )=495.634 E(ELEC)=-18412.802 | | E(HARM)=0.000 E(CDIH)=21.670 E(NCS )=0.000 E(NOE )=72.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=628.405 E(kin)=55.834 temperature=3.257 | | Etotal =615.378 grad(E)=0.607 E(BOND)=99.520 E(ANGL)=56.122 | | E(DIHE)=100.470 E(IMPR)=12.530 E(VDW )=132.158 E(ELEC)=369.090 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=10.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2547.955 E(kin)=8596.982 temperature=501.414 | | Etotal =-11144.937 grad(E)=34.386 E(BOND)=2676.299 E(ANGL)=2284.200 | | E(DIHE)=1874.050 E(IMPR)=204.837 E(VDW )=352.512 E(ELEC)=-18640.098 | | E(HARM)=0.000 E(CDIH)=19.354 E(NCS )=0.000 E(NOE )=83.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2604.617 E(kin)=8563.626 temperature=499.468 | | Etotal =-11168.242 grad(E)=34.241 E(BOND)=2619.206 E(ANGL)=2326.415 | | E(DIHE)=1866.218 E(IMPR)=200.514 E(VDW )=404.704 E(ELEC)=-18679.508 | | E(HARM)=0.000 E(CDIH)=24.676 E(NCS )=0.000 E(NOE )=69.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.908 E(kin)=50.415 temperature=2.940 | | Etotal =60.996 grad(E)=0.188 E(BOND)=53.417 E(ANGL)=35.335 | | E(DIHE)=8.600 E(IMPR)=7.727 E(VDW )=28.387 E(ELEC)=40.135 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=10.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2117.043 E(kin)=8584.129 temperature=500.664 | | Etotal =-10701.172 grad(E)=34.747 E(BOND)=2675.187 E(ANGL)=2329.538 | | E(DIHE)=1937.072 E(IMPR)=193.229 E(VDW )=492.386 E(ELEC)=-18422.327 | | E(HARM)=0.000 E(CDIH)=21.777 E(NCS )=0.000 E(NOE )=71.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=624.220 E(kin)=55.790 temperature=3.254 | | Etotal =611.047 grad(E)=0.605 E(BOND)=98.836 E(ANGL)=55.517 | | E(DIHE)=99.610 E(IMPR)=12.470 E(VDW )=130.979 E(ELEC)=365.882 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=10.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2494.964 E(kin)=8524.681 temperature=497.197 | | Etotal =-11019.645 grad(E)=34.611 E(BOND)=2673.026 E(ANGL)=2369.794 | | E(DIHE)=1833.742 E(IMPR)=205.762 E(VDW )=266.744 E(ELEC)=-18487.763 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=94.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.905 E(kin)=8564.125 temperature=499.497 | | Etotal =-11129.031 grad(E)=34.308 E(BOND)=2621.279 E(ANGL)=2349.353 | | E(DIHE)=1854.800 E(IMPR)=203.684 E(VDW )=262.760 E(ELEC)=-18516.111 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=75.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.816 E(kin)=47.245 temperature=2.756 | | Etotal =56.717 grad(E)=0.160 E(BOND)=45.703 E(ANGL)=32.767 | | E(DIHE)=7.036 E(IMPR)=6.277 E(VDW )=31.252 E(ELEC)=52.517 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=10.752 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2132.486 E(kin)=8583.439 temperature=500.624 | | Etotal =-10715.926 grad(E)=34.732 E(BOND)=2673.328 E(ANGL)=2330.221 | | E(DIHE)=1934.235 E(IMPR)=193.589 E(VDW )=484.468 E(ELEC)=-18425.561 | | E(HARM)=0.000 E(CDIH)=21.722 E(NCS )=0.000 E(NOE )=72.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=618.806 E(kin)=55.637 temperature=3.245 | | Etotal =605.565 grad(E)=0.600 E(BOND)=97.982 E(ANGL)=55.009 | | E(DIHE)=99.031 E(IMPR)=12.455 E(VDW )=135.473 E(ELEC)=360.057 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=10.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2399.576 E(kin)=8526.573 temperature=497.307 | | Etotal =-10926.149 grad(E)=34.479 E(BOND)=2689.350 E(ANGL)=2378.639 | | E(DIHE)=1860.883 E(IMPR)=179.800 E(VDW )=436.568 E(ELEC)=-18569.366 | | E(HARM)=0.000 E(CDIH)=24.275 E(NCS )=0.000 E(NOE )=73.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.864 E(kin)=8560.282 temperature=499.273 | | Etotal =-11056.146 grad(E)=34.346 E(BOND)=2627.982 E(ANGL)=2378.520 | | E(DIHE)=1849.834 E(IMPR)=196.947 E(VDW )=345.257 E(ELEC)=-18556.805 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=78.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.216 E(kin)=45.497 temperature=2.654 | | Etotal =63.742 grad(E)=0.162 E(BOND)=42.877 E(ANGL)=40.242 | | E(DIHE)=13.016 E(IMPR)=10.434 E(VDW )=62.534 E(ELEC)=48.908 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=8.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2144.599 E(kin)=8582.668 temperature=500.579 | | Etotal =-10727.267 grad(E)=34.719 E(BOND)=2671.816 E(ANGL)=2331.831 | | E(DIHE)=1931.422 E(IMPR)=193.701 E(VDW )=479.828 E(ELEC)=-18429.936 | | E(HARM)=0.000 E(CDIH)=21.786 E(NCS )=0.000 E(NOE )=72.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=611.920 E(kin)=55.485 temperature=3.236 | | Etotal =598.624 grad(E)=0.595 E(BOND)=96.995 E(ANGL)=55.266 | | E(DIHE)=98.567 E(IMPR)=12.408 E(VDW )=136.000 E(ELEC)=354.901 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=10.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2508.957 E(kin)=8673.733 temperature=505.890 | | Etotal =-11182.689 grad(E)=34.045 E(BOND)=2619.868 E(ANGL)=2353.214 | | E(DIHE)=1873.725 E(IMPR)=194.329 E(VDW )=459.702 E(ELEC)=-18795.072 | | E(HARM)=0.000 E(CDIH)=34.982 E(NCS )=0.000 E(NOE )=76.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.364 E(kin)=8590.033 temperature=501.008 | | Etotal =-11015.397 grad(E)=34.352 E(BOND)=2639.816 E(ANGL)=2380.583 | | E(DIHE)=1883.786 E(IMPR)=190.554 E(VDW )=439.376 E(ELEC)=-18640.823 | | E(HARM)=0.000 E(CDIH)=22.481 E(NCS )=0.000 E(NOE )=68.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.915 E(kin)=38.027 temperature=2.218 | | Etotal =57.416 grad(E)=0.170 E(BOND)=49.094 E(ANGL)=36.134 | | E(DIHE)=7.718 E(IMPR)=6.769 E(VDW )=23.440 E(ELEC)=80.160 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2153.656 E(kin)=8582.905 temperature=500.593 | | Etotal =-10736.561 grad(E)=34.707 E(BOND)=2670.784 E(ANGL)=2333.404 | | E(DIHE)=1929.885 E(IMPR)=193.600 E(VDW )=478.523 E(ELEC)=-18436.739 | | E(HARM)=0.000 E(CDIH)=21.808 E(NCS )=0.000 E(NOE )=72.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=604.039 E(kin)=55.023 temperature=3.209 | | Etotal =591.176 grad(E)=0.590 E(BOND)=95.991 E(ANGL)=55.426 | | E(DIHE)=97.338 E(IMPR)=12.279 E(VDW )=134.046 E(ELEC)=351.408 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=10.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2700.080 E(kin)=8545.587 temperature=498.416 | | Etotal =-11245.667 grad(E)=34.459 E(BOND)=2668.483 E(ANGL)=2253.876 | | E(DIHE)=1867.601 E(IMPR)=196.010 E(VDW )=376.566 E(ELEC)=-18705.286 | | E(HARM)=0.000 E(CDIH)=26.140 E(NCS )=0.000 E(NOE )=70.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2616.492 E(kin)=8595.125 temperature=501.305 | | Etotal =-11211.617 grad(E)=34.188 E(BOND)=2606.038 E(ANGL)=2369.153 | | E(DIHE)=1842.371 E(IMPR)=197.178 E(VDW )=358.100 E(ELEC)=-18683.323 | | E(HARM)=0.000 E(CDIH)=22.895 E(NCS )=0.000 E(NOE )=75.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.951 E(kin)=39.699 temperature=2.315 | | Etotal =59.586 grad(E)=0.202 E(BOND)=47.304 E(ANGL)=54.083 | | E(DIHE)=15.933 E(IMPR)=4.438 E(VDW )=35.415 E(ELEC)=35.621 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=8.691 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2168.120 E(kin)=8583.287 temperature=500.615 | | Etotal =-10751.407 grad(E)=34.691 E(BOND)=2668.761 E(ANGL)=2334.521 | | E(DIHE)=1927.150 E(IMPR)=193.712 E(VDW )=474.760 E(ELEC)=-18444.445 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=72.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=600.015 E(kin)=54.651 temperature=3.187 | | Etotal =587.801 grad(E)=0.588 E(BOND)=95.515 E(ANGL)=55.733 | | E(DIHE)=97.049 E(IMPR)=12.127 E(VDW )=133.735 E(ELEC)=348.581 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=10.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2612.067 E(kin)=8580.508 temperature=500.453 | | Etotal =-11192.575 grad(E)=34.069 E(BOND)=2624.315 E(ANGL)=2324.570 | | E(DIHE)=1861.297 E(IMPR)=197.563 E(VDW )=399.987 E(ELEC)=-18701.499 | | E(HARM)=0.000 E(CDIH)=27.614 E(NCS )=0.000 E(NOE )=73.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.719 E(kin)=8560.977 temperature=499.314 | | Etotal =-11166.696 grad(E)=34.162 E(BOND)=2606.637 E(ANGL)=2338.918 | | E(DIHE)=1860.384 E(IMPR)=190.646 E(VDW )=409.969 E(ELEC)=-18669.749 | | E(HARM)=0.000 E(CDIH)=22.374 E(NCS )=0.000 E(NOE )=74.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.774 E(kin)=50.314 temperature=2.935 | | Etotal =47.443 grad(E)=0.210 E(BOND)=47.724 E(ANGL)=46.112 | | E(DIHE)=9.151 E(IMPR)=4.925 E(VDW )=56.832 E(ELEC)=51.548 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=11.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2181.380 E(kin)=8582.611 temperature=500.576 | | Etotal =-10763.991 grad(E)=34.675 E(BOND)=2666.878 E(ANGL)=2334.654 | | E(DIHE)=1925.127 E(IMPR)=193.619 E(VDW )=472.796 E(ELEC)=-18451.272 | | E(HARM)=0.000 E(CDIH)=21.858 E(NCS )=0.000 E(NOE )=72.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=595.637 E(kin)=54.659 temperature=3.188 | | Etotal =583.246 grad(E)=0.588 E(BOND)=95.021 E(ANGL)=55.471 | | E(DIHE)=96.263 E(IMPR)=11.984 E(VDW )=132.530 E(ELEC)=345.541 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=10.303 | | 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 686306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2634.641 E(kin)=8591.778 temperature=501.110 | | Etotal =-11226.418 grad(E)=34.283 E(BOND)=2594.014 E(ANGL)=2346.601 | | E(DIHE)=1860.836 E(IMPR)=209.539 E(VDW )=352.515 E(ELEC)=-18669.274 | | E(HARM)=0.000 E(CDIH)=22.899 E(NCS )=0.000 E(NOE )=56.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.231 E(kin)=8576.441 temperature=500.216 | | Etotal =-11221.672 grad(E)=34.067 E(BOND)=2604.572 E(ANGL)=2347.107 | | E(DIHE)=1865.572 E(IMPR)=199.115 E(VDW )=388.115 E(ELEC)=-18719.050 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=71.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.622 E(kin)=48.575 temperature=2.833 | | Etotal =48.982 grad(E)=0.216 E(BOND)=42.996 E(ANGL)=44.848 | | E(DIHE)=9.230 E(IMPR)=6.397 E(VDW )=20.036 E(ELEC)=39.184 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=7.253 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2195.023 E(kin)=8582.429 temperature=500.565 | | Etotal =-10777.452 grad(E)=34.657 E(BOND)=2665.046 E(ANGL)=2335.021 | | E(DIHE)=1923.376 E(IMPR)=193.780 E(VDW )=470.306 E(ELEC)=-18459.148 | | E(HARM)=0.000 E(CDIH)=21.844 E(NCS )=0.000 E(NOE )=72.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=592.039 E(kin)=54.499 temperature=3.179 | | Etotal =579.846 grad(E)=0.589 E(BOND)=94.492 E(ANGL)=55.228 | | E(DIHE)=95.382 E(IMPR)=11.894 E(VDW )=131.393 E(ELEC)=343.481 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=10.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2552.205 E(kin)=8530.214 temperature=497.520 | | Etotal =-11082.419 grad(E)=34.682 E(BOND)=2640.387 E(ANGL)=2322.013 | | E(DIHE)=1835.354 E(IMPR)=215.891 E(VDW )=312.128 E(ELEC)=-18504.976 | | E(HARM)=0.000 E(CDIH)=23.597 E(NCS )=0.000 E(NOE )=73.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.026 E(kin)=8562.228 temperature=499.387 | | Etotal =-11186.255 grad(E)=34.162 E(BOND)=2606.503 E(ANGL)=2346.415 | | E(DIHE)=1842.158 E(IMPR)=205.554 E(VDW )=313.363 E(ELEC)=-18587.820 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=68.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.885 E(kin)=46.431 temperature=2.708 | | Etotal =63.197 grad(E)=0.366 E(BOND)=43.464 E(ANGL)=43.824 | | E(DIHE)=10.231 E(IMPR)=11.253 E(VDW )=45.225 E(ELEC)=97.319 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2207.280 E(kin)=8581.852 temperature=500.531 | | Etotal =-10789.132 grad(E)=34.643 E(BOND)=2663.373 E(ANGL)=2335.346 | | E(DIHE)=1921.055 E(IMPR)=194.117 E(VDW )=465.822 E(ELEC)=-18462.824 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=72.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=587.910 E(kin)=54.390 temperature=3.172 | | Etotal =575.645 grad(E)=0.590 E(BOND)=93.929 E(ANGL)=54.968 | | E(DIHE)=94.994 E(IMPR)=12.037 E(VDW )=132.337 E(ELEC)=339.615 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2411.286 E(kin)=8546.984 temperature=498.498 | | Etotal =-10958.270 grad(E)=34.579 E(BOND)=2619.266 E(ANGL)=2314.967 | | E(DIHE)=1856.386 E(IMPR)=200.398 E(VDW )=306.075 E(ELEC)=-18339.473 | | E(HARM)=0.000 E(CDIH)=17.277 E(NCS )=0.000 E(NOE )=66.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2478.343 E(kin)=8555.252 temperature=498.980 | | Etotal =-11033.595 grad(E)=34.308 E(BOND)=2619.697 E(ANGL)=2364.423 | | E(DIHE)=1845.707 E(IMPR)=199.748 E(VDW )=307.978 E(ELEC)=-18467.152 | | E(HARM)=0.000 E(CDIH)=19.745 E(NCS )=0.000 E(NOE )=76.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.170 E(kin)=43.463 temperature=2.535 | | Etotal =60.132 grad(E)=0.273 E(BOND)=54.917 E(ANGL)=38.084 | | E(DIHE)=12.556 E(IMPR)=7.451 E(VDW )=27.145 E(ELEC)=41.641 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=12.246 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2214.810 E(kin)=8581.113 temperature=500.488 | | Etotal =-10795.923 grad(E)=34.634 E(BOND)=2662.160 E(ANGL)=2336.154 | | E(DIHE)=1918.962 E(IMPR)=194.273 E(VDW )=461.437 E(ELEC)=-18462.944 | | E(HARM)=0.000 E(CDIH)=21.716 E(NCS )=0.000 E(NOE )=72.319 | | 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 1800 steps ----------------------- | E(kin)+E(total)=581.445 E(kin)=54.292 temperature=3.167 | | Etotal =569.102 grad(E)=0.586 E(BOND)=93.343 E(ANGL)=54.778 | | E(DIHE)=94.504 E(IMPR)=11.969 E(VDW )=133.116 E(ELEC)=334.938 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=10.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2386.281 E(kin)=8607.602 temperature=502.033 | | Etotal =-10993.883 grad(E)=34.178 E(BOND)=2530.116 E(ANGL)=2352.808 | | E(DIHE)=1858.066 E(IMPR)=199.824 E(VDW )=352.460 E(ELEC)=-18372.423 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=64.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.657 E(kin)=8570.325 temperature=499.859 | | Etotal =-10913.981 grad(E)=34.459 E(BOND)=2631.247 E(ANGL)=2360.639 | | E(DIHE)=1853.696 E(IMPR)=201.048 E(VDW )=294.889 E(ELEC)=-18341.388 | | E(HARM)=0.000 E(CDIH)=19.801 E(NCS )=0.000 E(NOE )=66.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.214 E(kin)=53.027 temperature=3.093 | | Etotal =65.163 grad(E)=0.326 E(BOND)=59.143 E(ANGL)=29.478 | | E(DIHE)=10.832 E(IMPR)=4.907 E(VDW )=22.164 E(ELEC)=47.199 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=7.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2218.292 E(kin)=8580.822 temperature=500.471 | | Etotal =-10799.114 grad(E)=34.629 E(BOND)=2661.324 E(ANGL)=2336.816 | | E(DIHE)=1917.198 E(IMPR)=194.456 E(VDW )=456.936 E(ELEC)=-18459.659 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=72.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=573.960 E(kin)=54.287 temperature=3.166 | | Etotal =561.787 grad(E)=0.581 E(BOND)=92.720 E(ANGL)=54.395 | | E(DIHE)=93.834 E(IMPR)=11.885 E(VDW )=134.103 E(ELEC)=331.059 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2377.265 E(kin)=8608.729 temperature=502.099 | | Etotal =-10985.994 grad(E)=34.260 E(BOND)=2617.980 E(ANGL)=2281.665 | | E(DIHE)=1871.447 E(IMPR)=193.160 E(VDW )=146.798 E(ELEC)=-18183.349 | | E(HARM)=0.000 E(CDIH)=20.228 E(NCS )=0.000 E(NOE )=66.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.663 E(kin)=8572.860 temperature=500.007 | | Etotal =-10922.524 grad(E)=34.435 E(BOND)=2629.788 E(ANGL)=2350.585 | | E(DIHE)=1859.432 E(IMPR)=199.910 E(VDW )=251.328 E(ELEC)=-18303.104 | | E(HARM)=0.000 E(CDIH)=23.172 E(NCS )=0.000 E(NOE )=66.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.750 E(kin)=52.920 temperature=3.087 | | Etotal =56.958 grad(E)=0.368 E(BOND)=61.939 E(ANGL)=45.559 | | E(DIHE)=8.838 E(IMPR)=9.570 E(VDW )=73.952 E(ELEC)=96.386 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2221.749 E(kin)=8580.612 temperature=500.459 | | Etotal =-10802.361 grad(E)=34.624 E(BOND)=2660.494 E(ANGL)=2337.178 | | E(DIHE)=1915.678 E(IMPR)=194.600 E(VDW )=451.525 E(ELEC)=-18455.539 | | E(HARM)=0.000 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=71.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=566.759 E(kin)=54.266 temperature=3.165 | | Etotal =554.775 grad(E)=0.577 E(BOND)=92.181 E(ANGL)=54.226 | | E(DIHE)=93.063 E(IMPR)=11.862 E(VDW )=136.885 E(ELEC)=328.007 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=10.224 | | 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 678020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2438.056 E(kin)=8489.431 temperature=495.141 | | Etotal =-10927.487 grad(E)=34.438 E(BOND)=2608.643 E(ANGL)=2328.478 | | E(DIHE)=1876.655 E(IMPR)=201.451 E(VDW )=299.873 E(ELEC)=-18335.388 | | E(HARM)=0.000 E(CDIH)=28.888 E(NCS )=0.000 E(NOE )=63.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.041 E(kin)=8576.379 temperature=500.212 | | Etotal =-11001.420 grad(E)=34.354 E(BOND)=2610.505 E(ANGL)=2343.826 | | E(DIHE)=1862.436 E(IMPR)=194.802 E(VDW )=219.002 E(ELEC)=-18319.372 | | E(HARM)=0.000 E(CDIH)=24.678 E(NCS )=0.000 E(NOE )=62.703 | | 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)=22.883 E(kin)=56.446 temperature=3.292 | | Etotal =54.738 grad(E)=0.230 E(BOND)=52.332 E(ANGL)=35.591 | | E(DIHE)=7.367 E(IMPR)=6.190 E(VDW )=50.459 E(ELEC)=56.643 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=6.033 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2226.962 E(kin)=8580.504 temperature=500.453 | | Etotal =-10807.465 grad(E)=34.617 E(BOND)=2659.213 E(ANGL)=2337.348 | | E(DIHE)=1914.313 E(IMPR)=194.605 E(VDW )=445.563 E(ELEC)=-18452.048 | | E(HARM)=0.000 E(CDIH)=21.780 E(NCS )=0.000 E(NOE )=71.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=560.380 E(kin)=54.327 temperature=3.169 | | Etotal =548.589 grad(E)=0.572 E(BOND)=91.717 E(ANGL)=53.839 | | E(DIHE)=92.254 E(IMPR)=11.751 E(VDW )=140.261 E(ELEC)=324.615 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2210.734 E(kin)=8670.393 temperature=505.695 | | Etotal =-10881.128 grad(E)=34.214 E(BOND)=2593.970 E(ANGL)=2425.438 | | E(DIHE)=1857.435 E(IMPR)=195.682 E(VDW )=151.012 E(ELEC)=-18181.635 | | E(HARM)=0.000 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=65.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2312.482 E(kin)=8549.341 temperature=498.635 | | Etotal =-10861.823 grad(E)=34.430 E(BOND)=2616.231 E(ANGL)=2418.695 | | E(DIHE)=1863.362 E(IMPR)=201.756 E(VDW )=220.971 E(ELEC)=-18281.255 | | E(HARM)=0.000 E(CDIH)=26.274 E(NCS )=0.000 E(NOE )=72.142 | | 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)=63.731 E(kin)=56.676 temperature=3.306 | | Etotal =77.481 grad(E)=0.206 E(BOND)=46.882 E(ANGL)=67.266 | | E(DIHE)=5.048 E(IMPR)=4.035 E(VDW )=45.416 E(ELEC)=59.633 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2229.100 E(kin)=8579.725 temperature=500.407 | | Etotal =-10808.824 grad(E)=34.612 E(BOND)=2658.138 E(ANGL)=2339.382 | | E(DIHE)=1913.039 E(IMPR)=194.784 E(VDW )=439.948 E(ELEC)=-18447.778 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=71.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=553.584 E(kin)=54.604 temperature=3.185 | | Etotal =541.894 grad(E)=0.567 E(BOND)=91.114 E(ANGL)=55.683 | | E(DIHE)=91.444 E(IMPR)=11.674 E(VDW )=143.047 E(ELEC)=321.777 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=10.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5752 SELRPN: 0 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.04400 -0.01905 -0.00215 ang. mom. [amu A/ps] :-169340.75104-181270.58040 141973.74792 kin. ener. [Kcal/mol] : 0.79179 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 14840 exclusions, 5050 interactions(1-4) and 9790 GB exclusions NBONDS: found 676635 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)=-1003.563 E(kin)=8534.226 temperature=497.754 | | Etotal =-9537.789 grad(E)=33.802 E(BOND)=2547.190 E(ANGL)=2498.993 | | E(DIHE)=3095.726 E(IMPR)=273.954 E(VDW )=151.012 E(ELEC)=-18181.635 | | E(HARM)=0.000 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=65.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1057.713 E(kin)=8629.872 temperature=503.332 | | Etotal =-9687.585 grad(E)=34.862 E(BOND)=2673.286 E(ANGL)=2378.195 | | E(DIHE)=2946.406 E(IMPR)=234.033 E(VDW )=250.037 E(ELEC)=-18246.069 | | E(HARM)=0.000 E(CDIH)=22.201 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-921.239 E(kin)=8584.238 temperature=500.670 | | Etotal =-9505.477 grad(E)=35.087 E(BOND)=2675.530 E(ANGL)=2482.798 | | E(DIHE)=2983.665 E(IMPR)=247.314 E(VDW )=202.614 E(ELEC)=-18186.137 | | E(HARM)=0.000 E(CDIH)=21.129 E(NCS )=0.000 E(NOE )=67.610 | | 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)=50.584 E(kin)=77.081 temperature=4.496 | | Etotal =102.878 grad(E)=0.527 E(BOND)=40.358 E(ANGL)=48.270 | | E(DIHE)=32.494 E(IMPR)=9.376 E(VDW )=28.831 E(ELEC)=27.719 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=6.188 | | 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 676229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1145.068 E(kin)=8635.383 temperature=503.654 | | Etotal =-9780.452 grad(E)=35.099 E(BOND)=2632.059 E(ANGL)=2399.937 | | E(DIHE)=2935.554 E(IMPR)=229.722 E(VDW )=190.518 E(ELEC)=-18250.441 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=65.902 | | 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)=-1097.052 E(kin)=8585.254 temperature=500.730 | | Etotal =-9682.306 grad(E)=35.030 E(BOND)=2660.525 E(ANGL)=2422.251 | | E(DIHE)=2941.779 E(IMPR)=237.437 E(VDW )=212.631 E(ELEC)=-18260.551 | | E(HARM)=0.000 E(CDIH)=27.413 E(NCS )=0.000 E(NOE )=76.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.579 E(kin)=45.430 temperature=2.650 | | Etotal =49.986 grad(E)=0.243 E(BOND)=38.214 E(ANGL)=37.034 | | E(DIHE)=9.556 E(IMPR)=5.756 E(VDW )=27.771 E(ELEC)=23.618 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=9.429 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1009.146 E(kin)=8584.746 temperature=500.700 | | Etotal =-9593.892 grad(E)=35.059 E(BOND)=2668.027 E(ANGL)=2452.524 | | E(DIHE)=2962.722 E(IMPR)=242.376 E(VDW )=207.623 E(ELEC)=-18223.344 | | E(HARM)=0.000 E(CDIH)=24.271 E(NCS )=0.000 E(NOE )=71.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.715 E(kin)=63.269 temperature=3.690 | | Etotal =119.827 grad(E)=0.411 E(BOND)=40.010 E(ANGL)=52.604 | | E(DIHE)=31.815 E(IMPR)=9.215 E(VDW )=28.746 E(ELEC)=45.249 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1255.960 E(kin)=8619.931 temperature=502.752 | | Etotal =-9875.890 grad(E)=35.000 E(BOND)=2660.708 E(ANGL)=2398.724 | | E(DIHE)=2913.454 E(IMPR)=198.392 E(VDW )=246.522 E(ELEC)=-18401.467 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=87.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1203.764 E(kin)=8585.742 temperature=500.758 | | Etotal =-9789.506 grad(E)=34.963 E(BOND)=2661.103 E(ANGL)=2375.089 | | E(DIHE)=2933.378 E(IMPR)=221.780 E(VDW )=218.082 E(ELEC)=-18293.294 | | E(HARM)=0.000 E(CDIH)=22.556 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.922 E(kin)=45.609 temperature=2.660 | | Etotal =63.716 grad(E)=0.189 E(BOND)=32.058 E(ANGL)=39.946 | | E(DIHE)=14.845 E(IMPR)=14.085 E(VDW )=26.791 E(ELEC)=47.745 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=6.597 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1074.019 E(kin)=8585.078 temperature=500.719 | | Etotal =-9659.097 grad(E)=35.027 E(BOND)=2665.719 E(ANGL)=2426.712 | | E(DIHE)=2952.941 E(IMPR)=235.511 E(VDW )=211.109 E(ELEC)=-18246.661 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=71.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.277 E(kin)=57.985 temperature=3.382 | | Etotal =139.388 grad(E)=0.356 E(BOND)=37.689 E(ANGL)=60.903 | | E(DIHE)=30.653 E(IMPR)=14.731 E(VDW )=28.539 E(ELEC)=56.676 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=8.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1173.241 E(kin)=8571.110 temperature=499.905 | | Etotal =-9744.351 grad(E)=35.212 E(BOND)=2677.539 E(ANGL)=2392.508 | | E(DIHE)=2888.184 E(IMPR)=224.514 E(VDW )=304.828 E(ELEC)=-18337.317 | | E(HARM)=0.000 E(CDIH)=19.081 E(NCS )=0.000 E(NOE )=86.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1258.280 E(kin)=8562.425 temperature=499.398 | | Etotal =-9820.705 grad(E)=34.893 E(BOND)=2663.827 E(ANGL)=2371.231 | | E(DIHE)=2909.648 E(IMPR)=220.486 E(VDW )=301.935 E(ELEC)=-18390.448 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=83.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.660 E(kin)=49.524 temperature=2.888 | | Etotal =70.157 grad(E)=0.360 E(BOND)=36.701 E(ANGL)=35.850 | | E(DIHE)=9.172 E(IMPR)=9.904 E(VDW )=18.315 E(ELEC)=27.431 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=8.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1120.084 E(kin)=8579.415 temperature=500.389 | | Etotal =-9699.499 grad(E)=34.993 E(BOND)=2665.246 E(ANGL)=2412.842 | | E(DIHE)=2942.117 E(IMPR)=231.754 E(VDW )=233.816 E(ELEC)=-18282.608 | | E(HARM)=0.000 E(CDIH)=22.656 E(NCS )=0.000 E(NOE )=74.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.977 E(kin)=56.842 temperature=3.315 | | Etotal =143.872 grad(E)=0.362 E(BOND)=37.453 E(ANGL)=60.666 | | E(DIHE)=32.820 E(IMPR)=15.153 E(VDW )=47.344 E(ELEC)=80.460 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=9.780 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.03169 0.05602 0.04923 ang. mom. [amu A/ps] : 48734.62186-181957.48778 87896.81691 kin. ener. [Kcal/mol] : 2.25689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-1352.005 E(kin)=8290.587 temperature=483.543 | | Etotal =-9642.592 grad(E)=34.720 E(BOND)=2626.102 E(ANGL)=2455.898 | | E(DIHE)=2888.184 E(IMPR)=314.320 E(VDW )=304.828 E(ELEC)=-18337.317 | | E(HARM)=0.000 E(CDIH)=19.081 E(NCS )=0.000 E(NOE )=86.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2100.885 E(kin)=8235.874 temperature=480.352 | | Etotal =-10336.759 grad(E)=33.951 E(BOND)=2555.239 E(ANGL)=2196.921 | | E(DIHE)=2892.782 E(IMPR)=240.604 E(VDW )=281.341 E(ELEC)=-18595.546 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=74.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.340 E(kin)=8234.998 temperature=480.301 | | Etotal =-10002.338 grad(E)=34.702 E(BOND)=2628.011 E(ANGL)=2300.794 | | E(DIHE)=2884.719 E(IMPR)=263.347 E(VDW )=323.370 E(ELEC)=-18505.716 | | E(HARM)=0.000 E(CDIH)=23.215 E(NCS )=0.000 E(NOE )=79.922 | | 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)=247.062 E(kin)=68.917 temperature=4.020 | | Etotal =238.538 grad(E)=0.416 E(BOND)=50.732 E(ANGL)=61.194 | | E(DIHE)=11.715 E(IMPR)=19.950 E(VDW )=37.096 E(ELEC)=115.714 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=11.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2030.009 E(kin)=8245.127 temperature=480.892 | | Etotal =-10275.136 grad(E)=33.850 E(BOND)=2570.461 E(ANGL)=2277.978 | | E(DIHE)=2899.211 E(IMPR)=257.412 E(VDW )=332.475 E(ELEC)=-18714.203 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=80.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.398 E(kin)=8136.064 temperature=474.531 | | Etotal =-10191.462 grad(E)=34.363 E(BOND)=2580.503 E(ANGL)=2253.751 | | E(DIHE)=2897.564 E(IMPR)=256.099 E(VDW )=324.306 E(ELEC)=-18599.666 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=76.010 | | 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)=33.427 E(kin)=54.833 temperature=3.198 | | Etotal =58.110 grad(E)=0.279 E(BOND)=38.160 E(ANGL)=45.754 | | E(DIHE)=9.662 E(IMPR)=9.637 E(VDW )=25.079 E(ELEC)=49.232 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1911.369 E(kin)=8185.531 temperature=477.416 | | Etotal =-10096.900 grad(E)=34.532 E(BOND)=2604.257 E(ANGL)=2277.272 | | E(DIHE)=2891.142 E(IMPR)=259.723 E(VDW )=323.838 E(ELEC)=-18552.691 | | E(HARM)=0.000 E(CDIH)=21.594 E(NCS )=0.000 E(NOE )=77.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.646 E(kin)=79.530 temperature=4.639 | | Etotal =197.688 grad(E)=0.393 E(BOND)=50.786 E(ANGL)=58.927 | | E(DIHE)=12.512 E(IMPR)=16.080 E(VDW )=31.666 E(ELEC)=100.565 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=8.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2213.152 E(kin)=8139.237 temperature=474.716 | | Etotal =-10352.389 grad(E)=34.054 E(BOND)=2592.294 E(ANGL)=2240.011 | | E(DIHE)=2906.152 E(IMPR)=236.389 E(VDW )=293.916 E(ELEC)=-18711.340 | | E(HARM)=0.000 E(CDIH)=20.671 E(NCS )=0.000 E(NOE )=69.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.314 E(kin)=8164.915 temperature=476.214 | | Etotal =-10283.230 grad(E)=34.300 E(BOND)=2577.845 E(ANGL)=2265.031 | | E(DIHE)=2889.817 E(IMPR)=253.450 E(VDW )=321.508 E(ELEC)=-18692.643 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=82.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.070 E(kin)=59.751 temperature=3.485 | | Etotal =67.528 grad(E)=0.213 E(BOND)=39.412 E(ANGL)=33.841 | | E(DIHE)=8.778 E(IMPR)=6.355 E(VDW )=25.280 E(ELEC)=32.437 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=9.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1980.351 E(kin)=8178.659 temperature=477.015 | | Etotal =-10159.010 grad(E)=34.455 E(BOND)=2595.453 E(ANGL)=2273.192 | | E(DIHE)=2890.700 E(IMPR)=257.632 E(VDW )=323.061 E(ELEC)=-18599.342 | | E(HARM)=0.000 E(CDIH)=20.962 E(NCS )=0.000 E(NOE )=79.332 | | 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 150 steps ----------------------- | E(kin)+E(total)=211.253 E(kin)=74.170 temperature=4.326 | | Etotal =187.853 grad(E)=0.360 E(BOND)=48.911 E(ANGL)=52.249 | | E(DIHE)=11.421 E(IMPR)=13.949 E(VDW )=29.711 E(ELEC)=106.984 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=9.151 | | 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 680596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2204.433 E(kin)=8142.856 temperature=474.927 | | Etotal =-10347.289 grad(E)=34.131 E(BOND)=2568.632 E(ANGL)=2184.169 | | E(DIHE)=2938.479 E(IMPR)=253.895 E(VDW )=379.194 E(ELEC)=-18772.093 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=81.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.963 E(kin)=8143.046 temperature=474.938 | | Etotal =-10335.009 grad(E)=34.257 E(BOND)=2565.702 E(ANGL)=2260.307 | | E(DIHE)=2910.202 E(IMPR)=250.863 E(VDW )=342.651 E(ELEC)=-18748.719 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=65.236 | | 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)=17.558 E(kin)=47.440 temperature=2.767 | | Etotal =47.916 grad(E)=0.236 E(BOND)=40.434 E(ANGL)=36.946 | | E(DIHE)=15.360 E(IMPR)=8.782 E(VDW )=32.890 E(ELEC)=70.327 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=7.947 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2033.254 E(kin)=8169.756 temperature=476.496 | | Etotal =-10203.010 grad(E)=34.405 E(BOND)=2588.015 E(ANGL)=2269.971 | | E(DIHE)=2895.576 E(IMPR)=255.940 E(VDW )=327.959 E(ELEC)=-18636.686 | | E(HARM)=0.000 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=75.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.802 E(kin)=70.188 temperature=4.094 | | Etotal =181.242 grad(E)=0.344 E(BOND)=48.671 E(ANGL)=49.192 | | E(DIHE)=15.104 E(IMPR)=13.184 E(VDW )=31.693 E(ELEC)=118.340 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=10.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.03043 -0.04245 -0.00171 ang. mom. [amu A/ps] : 106393.76193 149795.70428-107555.84329 kin. ener. [Kcal/mol] : 0.93852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-2456.525 E(kin)=7777.985 temperature=453.646 | | Etotal =-10234.511 grad(E)=33.693 E(BOND)=2518.811 E(ANGL)=2245.211 | | E(DIHE)=2938.479 E(IMPR)=355.453 E(VDW )=379.194 E(ELEC)=-18772.093 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=81.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3001.357 E(kin)=7710.143 temperature=449.689 | | Etotal =-10711.500 grad(E)=33.118 E(BOND)=2531.342 E(ANGL)=2084.011 | | E(DIHE)=2895.209 E(IMPR)=267.960 E(VDW )=337.800 E(ELEC)=-18908.869 | | E(HARM)=0.000 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=67.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.017 E(kin)=7780.741 temperature=453.807 | | Etotal =-10530.758 grad(E)=33.598 E(BOND)=2531.738 E(ANGL)=2172.763 | | E(DIHE)=2902.266 E(IMPR)=295.502 E(VDW )=338.939 E(ELEC)=-18861.412 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=68.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.260 E(kin)=50.425 temperature=2.941 | | Etotal =158.549 grad(E)=0.291 E(BOND)=54.149 E(ANGL)=37.292 | | E(DIHE)=8.790 E(IMPR)=24.510 E(VDW )=21.630 E(ELEC)=61.639 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3066.872 E(kin)=7787.971 temperature=454.229 | | Etotal =-10854.842 grad(E)=32.973 E(BOND)=2465.183 E(ANGL)=2116.363 | | E(DIHE)=2881.345 E(IMPR)=309.697 E(VDW )=531.535 E(ELEC)=-19246.419 | | E(HARM)=0.000 E(CDIH)=17.154 E(NCS )=0.000 E(NOE )=70.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2996.446 E(kin)=7725.807 temperature=450.603 | | Etotal =-10722.253 grad(E)=33.304 E(BOND)=2494.773 E(ANGL)=2123.575 | | E(DIHE)=2884.224 E(IMPR)=294.328 E(VDW )=457.104 E(ELEC)=-19069.423 | | E(HARM)=0.000 E(CDIH)=17.770 E(NCS )=0.000 E(NOE )=75.397 | | 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)=23.430 E(kin)=39.568 temperature=2.308 | | Etotal =51.953 grad(E)=0.215 E(BOND)=43.358 E(ANGL)=32.649 | | E(DIHE)=6.166 E(IMPR)=11.664 E(VDW )=76.070 E(ELEC)=105.129 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=6.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2873.232 E(kin)=7753.274 temperature=452.205 | | Etotal =-10626.505 grad(E)=33.451 E(BOND)=2513.256 E(ANGL)=2148.169 | | E(DIHE)=2893.245 E(IMPR)=294.915 E(VDW )=398.021 E(ELEC)=-18965.417 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=72.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.622 E(kin)=52.997 temperature=3.091 | | Etotal =151.941 grad(E)=0.295 E(BOND)=52.418 E(ANGL)=42.816 | | E(DIHE)=11.791 E(IMPR)=19.203 E(VDW )=81.351 E(ELEC)=135.066 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=6.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3109.708 E(kin)=7660.584 temperature=446.799 | | Etotal =-10770.292 grad(E)=33.371 E(BOND)=2535.286 E(ANGL)=2132.165 | | E(DIHE)=2866.395 E(IMPR)=296.263 E(VDW )=518.222 E(ELEC)=-19220.762 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=85.920 | | 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)=-3126.740 E(kin)=7718.551 temperature=450.180 | | Etotal =-10845.292 grad(E)=33.095 E(BOND)=2480.290 E(ANGL)=2126.663 | | E(DIHE)=2880.325 E(IMPR)=291.691 E(VDW )=473.590 E(ELEC)=-19198.744 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=79.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.693 E(kin)=50.006 temperature=2.917 | | Etotal =50.084 grad(E)=0.235 E(BOND)=44.591 E(ANGL)=44.290 | | E(DIHE)=8.027 E(IMPR)=11.574 E(VDW )=34.048 E(ELEC)=37.685 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=9.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2957.734 E(kin)=7741.700 temperature=451.530 | | Etotal =-10699.434 grad(E)=33.332 E(BOND)=2502.267 E(ANGL)=2141.000 | | E(DIHE)=2888.939 E(IMPR)=293.840 E(VDW )=423.211 E(ELEC)=-19043.193 | | E(HARM)=0.000 E(CDIH)=19.911 E(NCS )=0.000 E(NOE )=74.591 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.145 E(kin)=54.533 temperature=3.181 | | Etotal =163.902 grad(E)=0.324 E(BOND)=52.307 E(ANGL)=44.483 | | E(DIHE)=12.298 E(IMPR)=17.111 E(VDW )=77.894 E(ELEC)=157.269 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=8.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3211.830 E(kin)=7756.152 temperature=452.373 | | Etotal =-10967.981 grad(E)=32.980 E(BOND)=2455.563 E(ANGL)=2130.048 | | E(DIHE)=2860.426 E(IMPR)=302.145 E(VDW )=447.126 E(ELEC)=-19261.074 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=78.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3175.909 E(kin)=7730.416 temperature=450.872 | | Etotal =-10906.325 grad(E)=33.030 E(BOND)=2468.174 E(ANGL)=2125.363 | | E(DIHE)=2868.312 E(IMPR)=300.775 E(VDW )=440.621 E(ELEC)=-19206.835 | | E(HARM)=0.000 E(CDIH)=19.612 E(NCS )=0.000 E(NOE )=77.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.906 E(kin)=43.865 temperature=2.558 | | Etotal =52.151 grad(E)=0.264 E(BOND)=44.058 E(ANGL)=30.173 | | E(DIHE)=6.515 E(IMPR)=12.817 E(VDW )=36.542 E(ELEC)=28.746 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3012.278 E(kin)=7738.879 temperature=451.365 | | Etotal =-10751.157 grad(E)=33.257 E(BOND)=2493.744 E(ANGL)=2137.091 | | E(DIHE)=2883.782 E(IMPR)=295.574 E(VDW )=427.563 E(ELEC)=-19084.103 | | E(HARM)=0.000 E(CDIH)=19.836 E(NCS )=0.000 E(NOE )=75.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.375 E(kin)=52.300 temperature=3.050 | | Etotal =169.864 grad(E)=0.336 E(BOND)=52.491 E(ANGL)=41.923 | | E(DIHE)=14.277 E(IMPR)=16.422 E(VDW )=70.294 E(ELEC)=154.200 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.01346 0.02825 0.02934 ang. mom. [amu A/ps] : 3817.64526 -92650.83691 241708.64259 kin. ener. [Kcal/mol] : 0.63254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-3614.761 E(kin)=7218.968 temperature=421.042 | | Etotal =-10833.729 grad(E)=32.637 E(BOND)=2409.062 E(ANGL)=2189.942 | | E(DIHE)=2860.426 E(IMPR)=423.003 E(VDW )=447.126 E(ELEC)=-19261.074 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=78.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3899.782 E(kin)=7371.327 temperature=429.928 | | Etotal =-11271.109 grad(E)=32.035 E(BOND)=2390.166 E(ANGL)=2020.115 | | E(DIHE)=2874.708 E(IMPR)=306.955 E(VDW )=559.096 E(ELEC)=-19516.062 | | E(HARM)=0.000 E(CDIH)=20.487 E(NCS )=0.000 E(NOE )=73.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3807.615 E(kin)=7324.609 temperature=427.203 | | Etotal =-11132.224 grad(E)=32.440 E(BOND)=2375.213 E(ANGL)=2080.108 | | E(DIHE)=2873.999 E(IMPR)=333.826 E(VDW )=450.206 E(ELEC)=-19340.279 | | E(HARM)=0.000 E(CDIH)=17.148 E(NCS )=0.000 E(NOE )=77.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.480 E(kin)=60.428 temperature=3.524 | | Etotal =105.497 grad(E)=0.331 E(BOND)=40.255 E(ANGL)=35.048 | | E(DIHE)=7.637 E(IMPR)=25.357 E(VDW )=73.526 E(ELEC)=103.204 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4034.297 E(kin)=7348.975 temperature=428.625 | | Etotal =-11383.272 grad(E)=31.899 E(BOND)=2339.706 E(ANGL)=2007.860 | | E(DIHE)=2867.528 E(IMPR)=316.571 E(VDW )=345.677 E(ELEC)=-19359.105 | | E(HARM)=0.000 E(CDIH)=19.895 E(NCS )=0.000 E(NOE )=78.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3950.460 E(kin)=7303.182 temperature=425.954 | | Etotal =-11253.642 grad(E)=32.287 E(BOND)=2357.854 E(ANGL)=2042.344 | | E(DIHE)=2874.405 E(IMPR)=306.653 E(VDW )=427.863 E(ELEC)=-19357.604 | | E(HARM)=0.000 E(CDIH)=20.838 E(NCS )=0.000 E(NOE )=74.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.978 E(kin)=43.682 temperature=2.548 | | Etotal =64.452 grad(E)=0.250 E(BOND)=34.386 E(ANGL)=26.698 | | E(DIHE)=8.869 E(IMPR)=7.585 E(VDW )=73.092 E(ELEC)=44.225 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3879.037 E(kin)=7313.896 temperature=426.579 | | Etotal =-11192.933 grad(E)=32.363 E(BOND)=2366.533 E(ANGL)=2061.226 | | E(DIHE)=2874.202 E(IMPR)=320.239 E(VDW )=439.035 E(ELEC)=-19348.942 | | E(HARM)=0.000 E(CDIH)=18.993 E(NCS )=0.000 E(NOE )=75.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.744 E(kin)=53.802 temperature=3.138 | | Etotal =106.430 grad(E)=0.303 E(BOND)=38.429 E(ANGL)=36.430 | | E(DIHE)=8.278 E(IMPR)=23.127 E(VDW )=74.155 E(ELEC)=79.866 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4083.181 E(kin)=7358.954 temperature=429.207 | | Etotal =-11442.135 grad(E)=32.011 E(BOND)=2314.035 E(ANGL)=2050.732 | | E(DIHE)=2905.070 E(IMPR)=301.331 E(VDW )=490.654 E(ELEC)=-19588.383 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=73.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4047.619 E(kin)=7293.269 temperature=425.376 | | Etotal =-11340.888 grad(E)=32.150 E(BOND)=2345.051 E(ANGL)=2035.049 | | E(DIHE)=2885.024 E(IMPR)=302.582 E(VDW )=405.135 E(ELEC)=-19402.853 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=72.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.648 E(kin)=41.231 temperature=2.405 | | Etotal =46.925 grad(E)=0.212 E(BOND)=48.677 E(ANGL)=23.604 | | E(DIHE)=14.119 E(IMPR)=10.047 E(VDW )=64.219 E(ELEC)=93.642 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=9.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3935.231 E(kin)=7307.020 temperature=426.178 | | Etotal =-11242.252 grad(E)=32.292 E(BOND)=2359.373 E(ANGL)=2052.500 | | E(DIHE)=2877.809 E(IMPR)=314.354 E(VDW )=427.735 E(ELEC)=-19366.912 | | E(HARM)=0.000 E(CDIH)=18.099 E(NCS )=0.000 E(NOE )=74.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.361 E(kin)=50.902 temperature=2.969 | | Etotal =114.674 grad(E)=0.294 E(BOND)=43.323 E(ANGL)=34.968 | | E(DIHE)=11.754 E(IMPR)=21.436 E(VDW )=72.774 E(ELEC)=88.437 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=7.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4193.300 E(kin)=7286.930 temperature=425.006 | | Etotal =-11480.229 grad(E)=31.900 E(BOND)=2348.826 E(ANGL)=1993.387 | | E(DIHE)=2876.606 E(IMPR)=299.166 E(VDW )=468.842 E(ELEC)=-19564.730 | | E(HARM)=0.000 E(CDIH)=21.691 E(NCS )=0.000 E(NOE )=75.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4166.472 E(kin)=7298.764 temperature=425.696 | | Etotal =-11465.236 grad(E)=32.016 E(BOND)=2335.120 E(ANGL)=2015.555 | | E(DIHE)=2893.987 E(IMPR)=298.923 E(VDW )=454.879 E(ELEC)=-19545.366 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=66.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.345 E(kin)=39.279 temperature=2.291 | | Etotal =46.608 grad(E)=0.147 E(BOND)=29.030 E(ANGL)=29.898 | | E(DIHE)=10.321 E(IMPR)=11.390 E(VDW )=35.545 E(ELEC)=21.201 | | E(HARM)=0.000 E(CDIH)=3.330 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 200 steps ----------------------------- | E(kin)+E(total)=-3993.041 E(kin)=7304.956 temperature=426.057 | | Etotal =-11297.998 grad(E)=32.223 E(BOND)=2353.310 E(ANGL)=2043.264 | | E(DIHE)=2881.854 E(IMPR)=310.496 E(VDW )=434.521 E(ELEC)=-19411.526 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=72.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.870 E(kin)=48.391 temperature=2.822 | | Etotal =140.459 grad(E)=0.291 E(BOND)=41.577 E(ANGL)=37.369 | | E(DIHE)=13.391 E(IMPR)=20.535 E(VDW )=66.529 E(ELEC)=109.313 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=7.908 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.03835 0.00289 -0.02100 ang. mom. [amu A/ps] : 63481.46025-155027.00617 -45941.50910 kin. ener. [Kcal/mol] : 0.65990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-4531.346 E(kin)=6818.995 temperature=397.714 | | Etotal =-11350.341 grad(E)=31.627 E(BOND)=2304.258 E(ANGL)=2048.177 | | E(DIHE)=2876.606 E(IMPR)=418.832 E(VDW )=468.842 E(ELEC)=-19564.730 | | E(HARM)=0.000 E(CDIH)=21.691 E(NCS )=0.000 E(NOE )=75.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5048.260 E(kin)=6905.625 temperature=402.766 | | Etotal =-11953.885 grad(E)=30.822 E(BOND)=2188.272 E(ANGL)=1953.553 | | E(DIHE)=2894.190 E(IMPR)=320.497 E(VDW )=489.272 E(ELEC)=-19882.699 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=68.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4833.959 E(kin)=6923.609 temperature=403.815 | | Etotal =-11757.568 grad(E)=31.130 E(BOND)=2263.489 E(ANGL)=1930.876 | | E(DIHE)=2897.829 E(IMPR)=350.020 E(VDW )=461.010 E(ELEC)=-19744.699 | | E(HARM)=0.000 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=67.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.806 E(kin)=45.697 temperature=2.665 | | Etotal =158.016 grad(E)=0.298 E(BOND)=42.875 E(ANGL)=35.067 | | E(DIHE)=8.617 E(IMPR)=21.942 E(VDW )=24.312 E(ELEC)=118.773 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5015.653 E(kin)=6838.038 temperature=398.824 | | Etotal =-11853.691 grad(E)=31.102 E(BOND)=2250.658 E(ANGL)=1958.656 | | E(DIHE)=2895.942 E(IMPR)=323.389 E(VDW )=563.818 E(ELEC)=-19927.201 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=70.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5000.518 E(kin)=6852.900 temperature=399.691 | | Etotal =-11853.418 grad(E)=30.987 E(BOND)=2254.113 E(ANGL)=1920.936 | | E(DIHE)=2886.822 E(IMPR)=315.254 E(VDW )=513.384 E(ELEC)=-19825.968 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=67.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.380 E(kin)=31.689 temperature=1.848 | | Etotal =35.420 grad(E)=0.135 E(BOND)=32.151 E(ANGL)=30.351 | | E(DIHE)=9.865 E(IMPR)=12.842 E(VDW )=21.269 E(ELEC)=43.232 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4917.238 E(kin)=6888.254 temperature=401.753 | | Etotal =-11805.493 grad(E)=31.058 E(BOND)=2258.801 E(ANGL)=1925.906 | | E(DIHE)=2892.325 E(IMPR)=332.637 E(VDW )=487.197 E(ELEC)=-19785.334 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=67.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.325 E(kin)=52.879 temperature=3.084 | | Etotal =124.131 grad(E)=0.242 E(BOND)=38.183 E(ANGL)=33.168 | | E(DIHE)=10.774 E(IMPR)=25.007 E(VDW )=34.749 E(ELEC)=98.179 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5064.769 E(kin)=6922.648 temperature=403.759 | | Etotal =-11987.418 grad(E)=30.776 E(BOND)=2225.175 E(ANGL)=1904.172 | | E(DIHE)=2868.222 E(IMPR)=316.625 E(VDW )=511.194 E(ELEC)=-19913.167 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=84.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5026.788 E(kin)=6866.121 temperature=400.462 | | Etotal =-11892.910 grad(E)=30.956 E(BOND)=2245.304 E(ANGL)=1910.618 | | E(DIHE)=2882.427 E(IMPR)=318.406 E(VDW )=519.022 E(ELEC)=-19858.401 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=72.338 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.553 E(kin)=36.661 temperature=2.138 | | Etotal =44.444 grad(E)=0.137 E(BOND)=28.637 E(ANGL)=30.580 | | E(DIHE)=9.043 E(IMPR)=6.421 E(VDW )=29.030 E(ELEC)=33.151 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=6.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4953.755 E(kin)=6880.877 temperature=401.323 | | Etotal =-11834.632 grad(E)=31.024 E(BOND)=2254.302 E(ANGL)=1920.810 | | E(DIHE)=2889.026 E(IMPR)=327.893 E(VDW )=497.805 E(ELEC)=-19809.690 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=69.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.166 E(kin)=49.203 temperature=2.870 | | Etotal =112.379 grad(E)=0.218 E(BOND)=35.858 E(ANGL)=33.122 | | E(DIHE)=11.244 E(IMPR)=21.809 E(VDW )=36.208 E(ELEC)=89.324 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5197.771 E(kin)=6898.596 temperature=402.356 | | Etotal =-12096.368 grad(E)=30.483 E(BOND)=2228.022 E(ANGL)=1874.190 | | E(DIHE)=2884.253 E(IMPR)=290.964 E(VDW )=502.665 E(ELEC)=-19978.416 | | E(HARM)=0.000 E(CDIH)=23.090 E(NCS )=0.000 E(NOE )=78.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5138.596 E(kin)=6873.260 temperature=400.879 | | Etotal =-12011.856 grad(E)=30.809 E(BOND)=2241.942 E(ANGL)=1874.938 | | E(DIHE)=2889.237 E(IMPR)=300.303 E(VDW )=559.596 E(ELEC)=-19962.406 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=70.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.466 E(kin)=27.309 temperature=1.593 | | Etotal =40.422 grad(E)=0.197 E(BOND)=34.687 E(ANGL)=35.360 | | E(DIHE)=10.427 E(IMPR)=7.301 E(VDW )=34.159 E(ELEC)=45.664 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=9.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4999.965 E(kin)=6878.972 temperature=401.212 | | Etotal =-11878.938 grad(E)=30.970 E(BOND)=2251.212 E(ANGL)=1909.342 | | E(DIHE)=2889.079 E(IMPR)=320.996 E(VDW )=513.253 E(ELEC)=-19847.869 | | E(HARM)=0.000 E(CDIH)=15.581 E(NCS )=0.000 E(NOE )=69.468 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.202 E(kin)=44.867 temperature=2.617 | | Etotal =125.576 grad(E)=0.233 E(BOND)=35.969 E(ANGL)=39.114 | | E(DIHE)=11.046 E(IMPR)=22.645 E(VDW )=44.619 E(ELEC)=104.299 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=8.515 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.02867 -0.03017 0.00750 ang. mom. [amu A/ps] : 81736.22208-172291.05533 -12253.32991 kin. ener. [Kcal/mol] : 0.61468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-5513.210 E(kin)=6447.077 temperature=376.022 | | Etotal =-11960.287 grad(E)=30.343 E(BOND)=2190.874 E(ANGL)=1931.033 | | E(DIHE)=2884.253 E(IMPR)=407.350 E(VDW )=502.665 E(ELEC)=-19978.416 | | E(HARM)=0.000 E(CDIH)=23.090 E(NCS )=0.000 E(NOE )=78.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6030.526 E(kin)=6457.863 temperature=376.651 | | Etotal =-12488.389 grad(E)=29.694 E(BOND)=2174.396 E(ANGL)=1754.981 | | E(DIHE)=2852.550 E(IMPR)=319.475 E(VDW )=591.834 E(ELEC)=-20278.876 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=82.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5792.989 E(kin)=6493.612 temperature=378.736 | | Etotal =-12286.601 grad(E)=30.231 E(BOND)=2191.906 E(ANGL)=1834.589 | | E(DIHE)=2872.548 E(IMPR)=327.142 E(VDW )=532.090 E(ELEC)=-20133.517 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=77.401 | | 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 50 steps ----------------------- | E(kin)+E(total)=168.261 E(kin)=44.255 temperature=2.581 | | Etotal =161.761 grad(E)=0.382 E(BOND)=37.468 E(ANGL)=52.928 | | E(DIHE)=12.648 E(IMPR)=23.376 E(VDW )=30.600 E(ELEC)=104.014 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5968.729 E(kin)=6506.940 temperature=379.513 | | Etotal =-12475.669 grad(E)=29.530 E(BOND)=2113.039 E(ANGL)=1759.248 | | E(DIHE)=2856.493 E(IMPR)=301.123 E(VDW )=727.394 E(ELEC)=-20323.803 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=78.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6026.823 E(kin)=6422.138 temperature=374.567 | | Etotal =-12448.961 grad(E)=30.041 E(BOND)=2169.762 E(ANGL)=1783.940 | | E(DIHE)=2864.428 E(IMPR)=313.286 E(VDW )=601.045 E(ELEC)=-20265.955 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=69.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.378 E(kin)=51.733 temperature=3.017 | | Etotal =64.105 grad(E)=0.422 E(BOND)=35.341 E(ANGL)=34.149 | | E(DIHE)=8.061 E(IMPR)=11.858 E(VDW )=56.689 E(ELEC)=41.803 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5909.906 E(kin)=6457.875 temperature=376.652 | | Etotal =-12367.781 grad(E)=30.136 E(BOND)=2180.834 E(ANGL)=1809.264 | | E(DIHE)=2868.488 E(IMPR)=320.214 E(VDW )=566.568 E(ELEC)=-20199.736 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=73.334 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.374 E(kin)=59.954 temperature=3.497 | | Etotal =147.405 grad(E)=0.414 E(BOND)=38.066 E(ANGL)=51.236 | | E(DIHE)=11.356 E(IMPR)=19.787 E(VDW )=57.129 E(ELEC)=103.287 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=7.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6070.647 E(kin)=6494.269 temperature=378.774 | | Etotal =-12564.916 grad(E)=29.618 E(BOND)=2130.860 E(ANGL)=1707.939 | | E(DIHE)=2890.741 E(IMPR)=328.909 E(VDW )=696.374 E(ELEC)=-20396.995 | | E(HARM)=0.000 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=66.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6039.199 E(kin)=6442.212 temperature=375.738 | | Etotal =-12481.411 grad(E)=30.073 E(BOND)=2167.492 E(ANGL)=1773.457 | | E(DIHE)=2872.897 E(IMPR)=317.079 E(VDW )=647.836 E(ELEC)=-20340.853 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=67.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.344 E(kin)=52.734 temperature=3.076 | | Etotal =60.178 grad(E)=0.496 E(BOND)=40.190 E(ANGL)=39.890 | | E(DIHE)=12.017 E(IMPR)=15.724 E(VDW )=52.169 E(ELEC)=51.071 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=9.685 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5953.004 E(kin)=6452.654 temperature=376.347 | | Etotal =-12405.658 grad(E)=30.115 E(BOND)=2176.387 E(ANGL)=1797.329 | | E(DIHE)=2869.958 E(IMPR)=319.169 E(VDW )=593.657 E(ELEC)=-20246.775 | | E(HARM)=0.000 E(CDIH)=13.146 E(NCS )=0.000 E(NOE )=71.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.609 E(kin)=58.119 temperature=3.390 | | Etotal =136.242 grad(E)=0.444 E(BOND)=39.293 E(ANGL)=50.650 | | E(DIHE)=11.766 E(IMPR)=18.591 E(VDW )=67.459 E(ELEC)=111.386 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=8.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6149.642 E(kin)=6466.530 temperature=377.156 | | Etotal =-12616.172 grad(E)=29.764 E(BOND)=2140.238 E(ANGL)=1762.395 | | E(DIHE)=2875.692 E(IMPR)=310.264 E(VDW )=578.620 E(ELEC)=-20364.688 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=67.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6140.182 E(kin)=6439.432 temperature=375.576 | | Etotal =-12579.614 grad(E)=29.992 E(BOND)=2164.972 E(ANGL)=1771.649 | | E(DIHE)=2885.735 E(IMPR)=319.777 E(VDW )=652.760 E(ELEC)=-20457.100 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=67.627 | | 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)=33.217 E(kin)=48.920 temperature=2.853 | | Etotal =55.428 grad(E)=0.460 E(BOND)=27.622 E(ANGL)=46.099 | | E(DIHE)=6.914 E(IMPR)=8.871 E(VDW )=32.885 E(ELEC)=30.810 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5999.798 E(kin)=6449.348 temperature=376.154 | | Etotal =-12449.147 grad(E)=30.084 E(BOND)=2173.533 E(ANGL)=1790.909 | | E(DIHE)=2873.902 E(IMPR)=319.321 E(VDW )=608.433 E(ELEC)=-20299.356 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=70.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.190 E(kin)=56.253 temperature=3.281 | | Etotal =142.700 grad(E)=0.451 E(BOND)=37.056 E(ANGL)=50.784 | | E(DIHE)=12.745 E(IMPR)=16.702 E(VDW )=65.866 E(ELEC)=133.555 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=9.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00607 -0.00131 0.03190 ang. mom. [amu A/ps] : -18164.00326-136289.54530 37814.01159 kin. ener. [Kcal/mol] : 0.36303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-6557.416 E(kin)=5918.044 temperature=345.166 | | Etotal =-12475.460 grad(E)=29.681 E(BOND)=2105.139 E(ANGL)=1814.099 | | E(DIHE)=2875.692 E(IMPR)=434.370 E(VDW )=578.620 E(ELEC)=-20364.688 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=67.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6996.030 E(kin)=6033.343 temperature=351.891 | | Etotal =-13029.373 grad(E)=28.978 E(BOND)=2070.249 E(ANGL)=1622.518 | | E(DIHE)=2891.433 E(IMPR)=300.517 E(VDW )=638.977 E(ELEC)=-20618.220 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=56.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6805.539 E(kin)=6057.094 temperature=353.276 | | Etotal =-12862.634 grad(E)=29.105 E(BOND)=2060.625 E(ANGL)=1693.279 | | E(DIHE)=2889.013 E(IMPR)=328.981 E(VDW )=600.970 E(ELEC)=-20517.955 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=67.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.360 E(kin)=41.432 temperature=2.416 | | Etotal =132.934 grad(E)=0.272 E(BOND)=36.084 E(ANGL)=38.264 | | E(DIHE)=7.252 E(IMPR)=29.700 E(VDW )=30.784 E(ELEC)=105.245 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7012.290 E(kin)=5984.723 temperature=349.055 | | Etotal =-12997.013 grad(E)=29.070 E(BOND)=2052.317 E(ANGL)=1671.645 | | E(DIHE)=2874.443 E(IMPR)=302.196 E(VDW )=681.102 E(ELEC)=-20671.121 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=75.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7005.215 E(kin)=6001.979 temperature=350.062 | | Etotal =-13007.194 grad(E)=28.830 E(BOND)=2037.726 E(ANGL)=1648.609 | | E(DIHE)=2875.867 E(IMPR)=311.337 E(VDW )=666.497 E(ELEC)=-20626.820 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=67.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.992 E(kin)=31.907 temperature=1.861 | | Etotal =31.752 grad(E)=0.165 E(BOND)=29.467 E(ANGL)=31.397 | | E(DIHE)=9.538 E(IMPR)=12.504 E(VDW )=36.148 E(ELEC)=38.929 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6905.377 E(kin)=6029.537 temperature=351.669 | | Etotal =-12934.914 grad(E)=28.967 E(BOND)=2049.176 E(ANGL)=1670.944 | | E(DIHE)=2882.440 E(IMPR)=320.159 E(VDW )=633.733 E(ELEC)=-20572.387 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=67.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.990 E(kin)=46.116 temperature=2.690 | | Etotal =120.682 grad(E)=0.264 E(BOND)=34.875 E(ANGL)=41.519 | | E(DIHE)=10.724 E(IMPR)=24.434 E(VDW )=46.911 E(ELEC)=96.223 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=6.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7168.174 E(kin)=6003.605 temperature=350.157 | | Etotal =-13171.778 grad(E)=28.672 E(BOND)=2011.386 E(ANGL)=1660.431 | | E(DIHE)=2886.660 E(IMPR)=298.897 E(VDW )=511.287 E(ELEC)=-20632.320 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=78.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7076.252 E(kin)=6020.238 temperature=351.127 | | Etotal =-13096.490 grad(E)=28.706 E(BOND)=2023.811 E(ANGL)=1635.482 | | E(DIHE)=2878.692 E(IMPR)=310.655 E(VDW )=604.605 E(ELEC)=-20632.470 | | E(HARM)=0.000 E(CDIH)=12.639 E(NCS )=0.000 E(NOE )=70.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.434 E(kin)=39.663 temperature=2.313 | | Etotal =62.085 grad(E)=0.127 E(BOND)=31.824 E(ANGL)=27.195 | | E(DIHE)=9.243 E(IMPR)=11.862 E(VDW )=45.091 E(ELEC)=19.139 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6962.335 E(kin)=6026.437 temperature=351.488 | | Etotal =-12988.772 grad(E)=28.880 E(BOND)=2040.721 E(ANGL)=1659.124 | | E(DIHE)=2881.191 E(IMPR)=316.991 E(VDW )=624.024 E(ELEC)=-20592.415 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=68.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.694 E(kin)=44.288 temperature=2.583 | | Etotal =129.599 grad(E)=0.259 E(BOND)=35.936 E(ANGL)=40.929 | | E(DIHE)=10.405 E(IMPR)=21.564 E(VDW )=48.305 E(ELEC)=84.243 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7206.718 E(kin)=6006.724 temperature=350.339 | | Etotal =-13213.442 grad(E)=28.707 E(BOND)=2015.095 E(ANGL)=1614.468 | | E(DIHE)=2888.081 E(IMPR)=326.382 E(VDW )=689.366 E(ELEC)=-20834.301 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=73.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7178.528 E(kin)=6005.718 temperature=350.280 | | Etotal =-13184.246 grad(E)=28.579 E(BOND)=2018.906 E(ANGL)=1627.554 | | E(DIHE)=2892.953 E(IMPR)=303.113 E(VDW )=619.517 E(ELEC)=-20725.062 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=68.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.164 E(kin)=23.937 temperature=1.396 | | Etotal =27.053 grad(E)=0.112 E(BOND)=27.344 E(ANGL)=24.060 | | E(DIHE)=12.657 E(IMPR)=13.819 E(VDW )=55.134 E(ELEC)=89.902 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.769 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7016.383 E(kin)=6021.257 temperature=351.186 | | Etotal =-13037.641 grad(E)=28.805 E(BOND)=2035.267 E(ANGL)=1651.231 | | E(DIHE)=2884.131 E(IMPR)=313.522 E(VDW )=622.897 E(ELEC)=-20625.577 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=68.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.841 E(kin)=41.168 temperature=2.401 | | Etotal =141.224 grad(E)=0.265 E(BOND)=35.280 E(ANGL)=39.849 | | E(DIHE)=12.132 E(IMPR)=20.799 E(VDW )=50.137 E(ELEC)=103.162 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.05358 -0.00878 -0.00234 ang. mom. [amu A/ps] : 1716.77419 80671.35615-234939.22713 kin. ener. [Kcal/mol] : 1.01511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-7460.504 E(kin)=5608.569 temperature=327.116 | | Etotal =-13069.073 grad(E)=28.764 E(BOND)=1982.950 E(ANGL)=1660.429 | | E(DIHE)=2888.081 E(IMPR)=456.935 E(VDW )=689.366 E(ELEC)=-20834.301 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=73.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7953.484 E(kin)=5661.399 temperature=330.198 | | Etotal =-13614.883 grad(E)=27.818 E(BOND)=1898.198 E(ANGL)=1580.874 | | E(DIHE)=2871.304 E(IMPR)=330.693 E(VDW )=645.300 E(ELEC)=-21029.735 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=78.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7740.243 E(kin)=5634.106 temperature=328.606 | | Etotal =-13374.349 grad(E)=28.197 E(BOND)=1962.460 E(ANGL)=1605.173 | | E(DIHE)=2887.787 E(IMPR)=330.634 E(VDW )=687.747 E(ELEC)=-20931.833 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=70.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.819 E(kin)=35.541 temperature=2.073 | | Etotal =132.626 grad(E)=0.218 E(BOND)=36.350 E(ANGL)=34.457 | | E(DIHE)=9.138 E(IMPR)=27.914 E(VDW )=23.915 E(ELEC)=61.230 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8096.253 E(kin)=5584.802 temperature=325.730 | | Etotal =-13681.055 grad(E)=28.034 E(BOND)=1940.731 E(ANGL)=1579.048 | | E(DIHE)=2879.529 E(IMPR)=310.229 E(VDW )=690.762 E(ELEC)=-21154.432 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=64.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8053.143 E(kin)=5588.448 temperature=325.943 | | Etotal =-13641.591 grad(E)=27.886 E(BOND)=1930.254 E(ANGL)=1559.074 | | E(DIHE)=2876.188 E(IMPR)=318.452 E(VDW )=672.179 E(ELEC)=-21080.930 | | E(HARM)=0.000 E(CDIH)=12.458 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)=27.723 E(kin)=40.692 temperature=2.373 | | Etotal =41.361 grad(E)=0.273 E(BOND)=36.552 E(ANGL)=20.710 | | E(DIHE)=6.295 E(IMPR)=12.684 E(VDW )=20.446 E(ELEC)=41.170 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7896.693 E(kin)=5611.277 temperature=327.274 | | Etotal =-13507.970 grad(E)=28.041 E(BOND)=1946.357 E(ANGL)=1582.124 | | E(DIHE)=2881.988 E(IMPR)=324.543 E(VDW )=679.963 E(ELEC)=-21006.381 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=70.670 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.861 E(kin)=44.505 temperature=2.596 | | Etotal =165.846 grad(E)=0.292 E(BOND)=39.849 E(ANGL)=36.598 | | E(DIHE)=9.757 E(IMPR)=22.519 E(VDW )=23.571 E(ELEC)=90.992 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8228.224 E(kin)=5592.298 temperature=326.167 | | Etotal =-13820.522 grad(E)=27.834 E(BOND)=1868.503 E(ANGL)=1600.248 | | E(DIHE)=2891.685 E(IMPR)=306.492 E(VDW )=752.917 E(ELEC)=-21320.315 | | E(HARM)=0.000 E(CDIH)=19.142 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8173.990 E(kin)=5588.827 temperature=325.965 | | Etotal =-13762.817 grad(E)=27.741 E(BOND)=1928.053 E(ANGL)=1543.452 | | E(DIHE)=2882.740 E(IMPR)=310.784 E(VDW )=760.946 E(ELEC)=-21271.525 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=68.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.056 E(kin)=30.846 temperature=1.799 | | Etotal =41.097 grad(E)=0.185 E(BOND)=36.434 E(ANGL)=25.049 | | E(DIHE)=5.512 E(IMPR)=10.290 E(VDW )=44.136 E(ELEC)=70.960 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7989.125 E(kin)=5603.794 temperature=326.838 | | Etotal =-13592.919 grad(E)=27.941 E(BOND)=1940.256 E(ANGL)=1569.233 | | E(DIHE)=2882.238 E(IMPR)=319.957 E(VDW )=706.957 E(ELEC)=-21094.762 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=69.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.763 E(kin)=41.828 temperature=2.440 | | Etotal =182.571 grad(E)=0.297 E(BOND)=39.694 E(ANGL)=37.874 | | E(DIHE)=8.586 E(IMPR)=20.382 E(VDW )=49.771 E(ELEC)=151.065 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=5.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8287.200 E(kin)=5520.144 temperature=321.959 | | Etotal =-13807.344 grad(E)=27.933 E(BOND)=1894.023 E(ANGL)=1567.021 | | E(DIHE)=2892.106 E(IMPR)=334.656 E(VDW )=761.963 E(ELEC)=-21329.096 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=61.106 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8252.407 E(kin)=5577.711 temperature=325.317 | | Etotal =-13830.118 grad(E)=27.661 E(BOND)=1929.731 E(ANGL)=1547.370 | | E(DIHE)=2886.071 E(IMPR)=317.920 E(VDW )=788.633 E(ELEC)=-21378.670 | | E(HARM)=0.000 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=66.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.260 E(kin)=34.336 temperature=2.003 | | Etotal =38.836 grad(E)=0.224 E(BOND)=36.078 E(ANGL)=25.025 | | E(DIHE)=6.443 E(IMPR)=8.561 E(VDW )=24.427 E(ELEC)=35.675 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8054.946 E(kin)=5597.273 temperature=326.458 | | Etotal =-13652.219 grad(E)=27.871 E(BOND)=1937.625 E(ANGL)=1563.767 | | E(DIHE)=2883.197 E(IMPR)=319.447 E(VDW )=727.376 E(ELEC)=-21165.739 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=68.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.856 E(kin)=41.647 temperature=2.429 | | Etotal =189.540 grad(E)=0.306 E(BOND)=39.088 E(ANGL)=36.359 | | E(DIHE)=8.272 E(IMPR)=18.185 E(VDW )=57.077 E(ELEC)=180.407 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.01101 0.00349 -0.00458 ang. mom. [amu A/ps] :-172415.10084 -58243.10874 230553.80099 kin. ener. [Kcal/mol] : 0.05307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-8529.806 E(kin)=5129.162 temperature=299.155 | | Etotal =-13658.969 grad(E)=28.140 E(BOND)=1863.711 E(ANGL)=1614.303 | | E(DIHE)=2892.106 E(IMPR)=466.062 E(VDW )=761.963 E(ELEC)=-21329.096 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=61.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9060.718 E(kin)=5185.576 temperature=302.446 | | Etotal =-14246.294 grad(E)=27.368 E(BOND)=1832.687 E(ANGL)=1484.935 | | E(DIHE)=2877.946 E(IMPR)=293.276 E(VDW )=787.617 E(ELEC)=-21597.117 | | E(HARM)=0.000 E(CDIH)=16.543 E(NCS )=0.000 E(NOE )=57.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8815.285 E(kin)=5210.262 temperature=303.885 | | Etotal =-14025.547 grad(E)=27.503 E(BOND)=1893.357 E(ANGL)=1523.764 | | E(DIHE)=2881.533 E(IMPR)=330.123 E(VDW )=754.849 E(ELEC)=-21489.495 | | E(HARM)=0.000 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=67.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.640 E(kin)=32.421 temperature=1.891 | | Etotal =162.679 grad(E)=0.317 E(BOND)=46.590 E(ANGL)=36.781 | | E(DIHE)=7.639 E(IMPR)=33.015 E(VDW )=21.955 E(ELEC)=90.773 | | E(HARM)=0.000 E(CDIH)=3.179 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 | ------------------------------------------------------------------------------- NBONDS: found 705198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9204.025 E(kin)=5157.374 temperature=300.801 | | Etotal =-14361.398 grad(E)=27.114 E(BOND)=1838.793 E(ANGL)=1478.210 | | E(DIHE)=2896.316 E(IMPR)=293.547 E(VDW )=831.362 E(ELEC)=-21763.003 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=56.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9131.969 E(kin)=5160.542 temperature=300.985 | | Etotal =-14292.510 grad(E)=27.073 E(BOND)=1868.296 E(ANGL)=1472.559 | | E(DIHE)=2882.662 E(IMPR)=302.140 E(VDW )=868.618 E(ELEC)=-21764.427 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=65.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.992 E(kin)=36.658 temperature=2.138 | | Etotal =57.056 grad(E)=0.287 E(BOND)=38.739 E(ANGL)=29.892 | | E(DIHE)=10.157 E(IMPR)=10.960 E(VDW )=43.317 E(ELEC)=70.562 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=6.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8973.627 E(kin)=5185.402 temperature=302.435 | | Etotal =-14159.029 grad(E)=27.288 E(BOND)=1880.826 E(ANGL)=1498.162 | | E(DIHE)=2882.097 E(IMPR)=316.132 E(VDW )=811.733 E(ELEC)=-21626.961 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=66.507 | | 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 100 steps ----------------------- | E(kin)+E(total)=200.330 E(kin)=42.608 temperature=2.485 | | Etotal =180.769 grad(E)=0.371 E(BOND)=44.639 E(ANGL)=42.174 | | E(DIHE)=9.004 E(IMPR)=28.299 E(VDW )=66.446 E(ELEC)=159.707 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9194.718 E(kin)=5176.151 temperature=301.896 | | Etotal =-14370.869 grad(E)=26.873 E(BOND)=1869.997 E(ANGL)=1445.424 | | E(DIHE)=2881.256 E(IMPR)=292.832 E(VDW )=782.453 E(ELEC)=-21723.607 | | E(HARM)=0.000 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=67.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9229.511 E(kin)=5142.718 temperature=299.946 | | Etotal =-14372.229 grad(E)=26.935 E(BOND)=1848.748 E(ANGL)=1442.678 | | E(DIHE)=2887.625 E(IMPR)=290.519 E(VDW )=795.349 E(ELEC)=-21717.944 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=69.617 | | 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)=23.570 E(kin)=36.895 temperature=2.152 | | Etotal =43.350 grad(E)=0.290 E(BOND)=42.841 E(ANGL)=28.266 | | E(DIHE)=6.407 E(IMPR)=10.007 E(VDW )=20.645 E(ELEC)=48.155 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=6.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9058.921 E(kin)=5171.174 temperature=301.606 | | Etotal =-14230.095 grad(E)=27.170 E(BOND)=1870.134 E(ANGL)=1479.667 | | E(DIHE)=2883.940 E(IMPR)=307.594 E(VDW )=806.272 E(ELEC)=-21657.289 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=67.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.692 E(kin)=45.486 temperature=2.653 | | Etotal =180.312 grad(E)=0.384 E(BOND)=46.571 E(ANGL)=46.219 | | E(DIHE)=8.633 E(IMPR)=26.703 E(VDW )=56.081 E(ELEC)=140.060 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9268.682 E(kin)=5167.314 temperature=301.380 | | Etotal =-14435.996 grad(E)=26.831 E(BOND)=1868.945 E(ANGL)=1445.532 | | E(DIHE)=2885.881 E(IMPR)=284.631 E(VDW )=825.776 E(ELEC)=-21825.029 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=67.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9224.645 E(kin)=5152.266 temperature=300.503 | | Etotal =-14376.911 grad(E)=26.970 E(BOND)=1856.977 E(ANGL)=1461.139 | | E(DIHE)=2891.212 E(IMPR)=291.220 E(VDW )=804.126 E(ELEC)=-21760.315 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=66.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.779 E(kin)=34.100 temperature=1.989 | | Etotal =41.139 grad(E)=0.237 E(BOND)=25.751 E(ANGL)=31.689 | | E(DIHE)=9.422 E(IMPR)=12.031 E(VDW )=9.955 E(ELEC)=28.527 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9100.352 E(kin)=5166.447 temperature=301.330 | | Etotal =-14266.799 grad(E)=27.120 E(BOND)=1866.844 E(ANGL)=1475.035 | | E(DIHE)=2885.758 E(IMPR)=303.500 E(VDW )=805.735 E(ELEC)=-21683.045 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=67.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.723 E(kin)=43.697 temperature=2.549 | | Etotal =169.850 grad(E)=0.364 E(BOND)=42.719 E(ANGL)=43.790 | | E(DIHE)=9.381 E(IMPR)=24.925 E(VDW )=48.831 E(ELEC)=130.024 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=6.062 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.02114 0.01173 0.00118 ang. mom. [amu A/ps] : -73718.92083 -72974.50100 -53736.31672 kin. ener. [Kcal/mol] : 0.20139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-9653.253 E(kin)=4677.080 temperature=272.788 | | Etotal =-14330.334 grad(E)=27.053 E(BOND)=1839.884 E(ANGL)=1489.146 | | E(DIHE)=2885.881 E(IMPR)=375.741 E(VDW )=825.776 E(ELEC)=-21825.029 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=67.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10035.258 E(kin)=4736.882 temperature=276.276 | | Etotal =-14772.140 grad(E)=25.930 E(BOND)=1782.428 E(ANGL)=1403.245 | | E(DIHE)=2895.546 E(IMPR)=283.180 E(VDW )=810.914 E(ELEC)=-22024.136 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=68.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9907.630 E(kin)=4762.477 temperature=277.769 | | Etotal =-14670.107 grad(E)=26.098 E(BOND)=1772.436 E(ANGL)=1379.373 | | E(DIHE)=2898.649 E(IMPR)=295.364 E(VDW )=804.989 E(ELEC)=-21901.523 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=68.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.667 E(kin)=46.963 temperature=2.739 | | Etotal =101.068 grad(E)=0.256 E(BOND)=35.579 E(ANGL)=32.653 | | E(DIHE)=8.666 E(IMPR)=18.238 E(VDW )=13.273 E(ELEC)=55.949 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=3.171 | | 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 710122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10142.744 E(kin)=4694.799 temperature=273.821 | | Etotal =-14837.544 grad(E)=25.762 E(BOND)=1789.903 E(ANGL)=1362.508 | | E(DIHE)=2877.170 E(IMPR)=278.762 E(VDW )=962.144 E(ELEC)=-22185.602 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=68.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10101.685 E(kin)=4726.756 temperature=275.685 | | Etotal =-14828.441 grad(E)=25.802 E(BOND)=1756.300 E(ANGL)=1354.077 | | E(DIHE)=2888.593 E(IMPR)=281.167 E(VDW )=863.878 E(ELEC)=-22048.546 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=66.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.577 E(kin)=26.587 temperature=1.551 | | Etotal =27.677 grad(E)=0.146 E(BOND)=32.846 E(ANGL)=19.244 | | E(DIHE)=6.801 E(IMPR)=8.765 E(VDW )=38.422 E(ELEC)=50.481 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10004.657 E(kin)=4744.616 temperature=276.727 | | Etotal =-14749.274 grad(E)=25.950 E(BOND)=1764.368 E(ANGL)=1366.725 | | E(DIHE)=2893.621 E(IMPR)=288.265 E(VDW )=834.433 E(ELEC)=-21975.035 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=67.655 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.655 E(kin)=42.133 temperature=2.457 | | Etotal =108.433 grad(E)=0.256 E(BOND)=35.177 E(ANGL)=29.635 | | E(DIHE)=9.271 E(IMPR)=15.972 E(VDW )=41.149 E(ELEC)=90.792 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=4.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10280.326 E(kin)=4753.035 temperature=277.218 | | Etotal =-15033.362 grad(E)=25.487 E(BOND)=1763.081 E(ANGL)=1298.308 | | E(DIHE)=2873.298 E(IMPR)=273.786 E(VDW )=864.963 E(ELEC)=-22188.115 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=65.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10216.997 E(kin)=4733.663 temperature=276.088 | | Etotal =-14950.660 grad(E)=25.655 E(BOND)=1745.678 E(ANGL)=1341.227 | | E(DIHE)=2875.434 E(IMPR)=289.428 E(VDW )=948.920 E(ELEC)=-22230.143 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=66.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.755 E(kin)=27.435 temperature=1.600 | | Etotal =45.877 grad(E)=0.155 E(BOND)=30.658 E(ANGL)=22.674 | | E(DIHE)=6.369 E(IMPR)=12.177 E(VDW )=33.102 E(ELEC)=35.368 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10075.437 E(kin)=4740.965 temperature=276.514 | | Etotal =-14816.402 grad(E)=25.852 E(BOND)=1758.138 E(ANGL)=1358.226 | | E(DIHE)=2887.559 E(IMPR)=288.653 E(VDW )=872.595 E(ELEC)=-22060.071 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=67.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.261 E(kin)=38.223 temperature=2.229 | | Etotal =132.486 grad(E)=0.266 E(BOND)=34.870 E(ANGL)=30.022 | | E(DIHE)=12.014 E(IMPR)=14.826 E(VDW )=66.383 E(ELEC)=142.740 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=4.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10260.544 E(kin)=4746.191 temperature=276.819 | | Etotal =-15006.735 grad(E)=25.478 E(BOND)=1752.616 E(ANGL)=1337.293 | | E(DIHE)=2865.385 E(IMPR)=298.228 E(VDW )=882.198 E(ELEC)=-22224.114 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=67.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10281.600 E(kin)=4712.000 temperature=274.825 | | Etotal =-14993.600 grad(E)=25.569 E(BOND)=1740.266 E(ANGL)=1333.043 | | E(DIHE)=2871.865 E(IMPR)=282.498 E(VDW )=883.371 E(ELEC)=-22184.625 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=68.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.722 E(kin)=25.028 temperature=1.460 | | Etotal =29.494 grad(E)=0.174 E(BOND)=26.779 E(ANGL)=23.774 | | E(DIHE)=4.648 E(IMPR)=10.627 E(VDW )=19.549 E(ELEC)=28.837 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10126.978 E(kin)=4733.724 temperature=276.092 | | Etotal =-14860.702 grad(E)=25.781 E(BOND)=1753.670 E(ANGL)=1351.930 | | E(DIHE)=2883.635 E(IMPR)=287.114 E(VDW )=875.289 E(ELEC)=-22091.209 | | E(HARM)=0.000 E(CDIH)=11.250 E(NCS )=0.000 E(NOE )=67.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.605 E(kin)=37.546 temperature=2.190 | | Etotal =138.814 grad(E)=0.275 E(BOND)=33.928 E(ANGL)=30.598 | | E(DIHE)=12.642 E(IMPR)=14.149 E(VDW )=58.501 E(ELEC)=135.638 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.01644 -0.00214 0.01705 ang. mom. [amu A/ps] :-289335.84638 41391.29581 11620.16290 kin. ener. [Kcal/mol] : 0.19436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-10700.372 E(kin)=4194.297 temperature=244.630 | | Etotal =-14894.669 grad(E)=25.938 E(BOND)=1725.103 E(ANGL)=1380.282 | | E(DIHE)=2865.385 E(IMPR)=394.818 E(VDW )=882.198 E(ELEC)=-22224.114 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=67.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11143.499 E(kin)=4351.826 temperature=253.818 | | Etotal =-15495.324 grad(E)=24.749 E(BOND)=1661.195 E(ANGL)=1220.925 | | E(DIHE)=2870.504 E(IMPR)=256.961 E(VDW )=963.917 E(ELEC)=-22548.155 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=68.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10941.550 E(kin)=4343.458 temperature=253.330 | | Etotal =-15285.008 grad(E)=25.149 E(BOND)=1682.145 E(ANGL)=1271.608 | | E(DIHE)=2871.139 E(IMPR)=278.028 E(VDW )=926.481 E(ELEC)=-22392.154 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=66.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.620 E(kin)=32.978 temperature=1.923 | | Etotal =133.697 grad(E)=0.239 E(BOND)=32.823 E(ANGL)=41.900 | | E(DIHE)=4.053 E(IMPR)=22.315 E(VDW )=28.797 E(ELEC)=93.727 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=4.349 | | 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 717431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11202.719 E(kin)=4298.267 temperature=250.694 | | Etotal =-15500.986 grad(E)=24.908 E(BOND)=1722.655 E(ANGL)=1234.986 | | E(DIHE)=2865.976 E(IMPR)=254.767 E(VDW )=1022.352 E(ELEC)=-22670.878 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=59.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11196.862 E(kin)=4292.577 temperature=250.362 | | Etotal =-15489.439 grad(E)=24.769 E(BOND)=1654.649 E(ANGL)=1234.479 | | E(DIHE)=2866.952 E(IMPR)=261.192 E(VDW )=1003.679 E(ELEC)=-22585.528 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=63.801 | | 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)=18.563 E(kin)=27.407 temperature=1.598 | | Etotal =27.664 grad(E)=0.153 E(BOND)=35.500 E(ANGL)=20.636 | | E(DIHE)=4.727 E(IMPR)=8.605 E(VDW )=19.201 E(ELEC)=32.780 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11069.206 E(kin)=4318.017 temperature=251.846 | | Etotal =-15387.223 grad(E)=24.959 E(BOND)=1668.397 E(ANGL)=1253.043 | | E(DIHE)=2869.046 E(IMPR)=269.610 E(VDW )=965.080 E(ELEC)=-22488.841 | | E(HARM)=0.000 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=65.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.777 E(kin)=39.580 temperature=2.308 | | Etotal =140.599 grad(E)=0.277 E(BOND)=36.848 E(ANGL)=37.886 | | E(DIHE)=4.875 E(IMPR)=18.891 E(VDW )=45.704 E(ELEC)=119.491 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11344.824 E(kin)=4261.685 temperature=248.560 | | Etotal =-15606.510 grad(E)=24.909 E(BOND)=1685.060 E(ANGL)=1253.697 | | E(DIHE)=2879.748 E(IMPR)=251.903 E(VDW )=1007.572 E(ELEC)=-22755.200 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11301.663 E(kin)=4303.617 temperature=251.006 | | Etotal =-15605.280 grad(E)=24.590 E(BOND)=1646.717 E(ANGL)=1225.442 | | E(DIHE)=2869.701 E(IMPR)=263.220 E(VDW )=974.187 E(ELEC)=-22657.569 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=63.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.748 E(kin)=26.288 temperature=1.533 | | Etotal =35.723 grad(E)=0.270 E(BOND)=31.970 E(ANGL)=22.670 | | E(DIHE)=3.593 E(IMPR)=9.064 E(VDW )=23.124 E(ELEC)=38.925 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11146.692 E(kin)=4313.217 temperature=251.566 | | Etotal =-15459.909 grad(E)=24.836 E(BOND)=1661.170 E(ANGL)=1243.843 | | E(DIHE)=2869.264 E(IMPR)=267.480 E(VDW )=968.116 E(ELEC)=-22545.084 | | E(HARM)=0.000 E(CDIH)=10.472 E(NCS )=0.000 E(NOE )=64.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.703 E(kin)=36.343 temperature=2.120 | | Etotal =155.469 grad(E)=0.325 E(BOND)=36.747 E(ANGL)=36.021 | | E(DIHE)=4.499 E(IMPR)=16.564 E(VDW )=39.866 E(ELEC)=127.868 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11344.122 E(kin)=4280.431 temperature=249.654 | | Etotal =-15624.553 grad(E)=24.716 E(BOND)=1676.534 E(ANGL)=1233.105 | | E(DIHE)=2864.921 E(IMPR)=267.668 E(VDW )=1095.210 E(ELEC)=-22842.488 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=74.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11366.378 E(kin)=4286.641 temperature=250.016 | | Etotal =-15653.019 grad(E)=24.551 E(BOND)=1642.710 E(ANGL)=1213.674 | | E(DIHE)=2877.144 E(IMPR)=260.257 E(VDW )=1024.138 E(ELEC)=-22750.401 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=68.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.382 E(kin)=24.727 temperature=1.442 | | Etotal =27.567 grad(E)=0.262 E(BOND)=29.976 E(ANGL)=27.037 | | E(DIHE)=7.085 E(IMPR)=11.355 E(VDW )=39.540 E(ELEC)=42.410 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=7.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11201.613 E(kin)=4306.573 temperature=251.178 | | Etotal =-15508.187 grad(E)=24.765 E(BOND)=1656.555 E(ANGL)=1236.301 | | E(DIHE)=2871.234 E(IMPR)=265.674 E(VDW )=982.121 E(ELEC)=-22596.413 | | E(HARM)=0.000 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=65.685 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.076 E(kin)=35.720 temperature=2.083 | | Etotal =159.091 grad(E)=0.334 E(BOND)=36.073 E(ANGL)=36.422 | | E(DIHE)=6.275 E(IMPR)=15.741 E(VDW )=46.597 E(ELEC)=143.584 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.01069 0.01491 -0.00678 ang. mom. [amu A/ps] : -89444.20927 -51540.49914 -59545.93800 kin. ener. [Kcal/mol] : 0.13148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-11618.408 E(kin)=3907.205 temperature=227.885 | | Etotal =-15525.613 grad(E)=25.326 E(BOND)=1651.213 E(ANGL)=1274.487 | | E(DIHE)=2864.921 E(IMPR)=350.547 E(VDW )=1095.210 E(ELEC)=-22842.488 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=74.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12154.283 E(kin)=3894.959 temperature=227.171 | | Etotal =-16049.241 grad(E)=24.237 E(BOND)=1591.672 E(ANGL)=1141.931 | | E(DIHE)=2859.572 E(IMPR)=241.206 E(VDW )=1038.718 E(ELEC)=-22995.383 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=62.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11970.965 E(kin)=3922.786 temperature=228.794 | | Etotal =-15893.751 grad(E)=24.471 E(BOND)=1579.352 E(ANGL)=1151.917 | | E(DIHE)=2869.353 E(IMPR)=261.091 E(VDW )=1054.850 E(ELEC)=-22891.009 | | E(HARM)=0.000 E(CDIH)=11.713 E(NCS )=0.000 E(NOE )=68.982 | | 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)=169.130 E(kin)=42.184 temperature=2.460 | | Etotal =137.859 grad(E)=0.274 E(BOND)=35.385 E(ANGL)=32.854 | | E(DIHE)=7.266 E(IMPR)=17.982 E(VDW )=38.209 E(ELEC)=53.093 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12326.229 E(kin)=3846.545 temperature=224.347 | | Etotal =-16172.774 grad(E)=24.069 E(BOND)=1591.775 E(ANGL)=1101.888 | | E(DIHE)=2859.230 E(IMPR)=258.764 E(VDW )=1138.194 E(ELEC)=-23212.816 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=72.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12259.486 E(kin)=3877.752 temperature=226.168 | | Etotal =-16137.238 grad(E)=24.048 E(BOND)=1554.122 E(ANGL)=1114.472 | | E(DIHE)=2857.875 E(IMPR)=251.611 E(VDW )=1092.793 E(ELEC)=-23085.932 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=66.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.321 E(kin)=20.920 temperature=1.220 | | Etotal =43.654 grad(E)=0.155 E(BOND)=30.121 E(ANGL)=12.799 | | E(DIHE)=3.808 E(IMPR)=7.992 E(VDW )=30.279 E(ELEC)=69.172 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12115.226 E(kin)=3900.269 temperature=227.481 | | Etotal =-16015.494 grad(E)=24.259 E(BOND)=1566.737 E(ANGL)=1133.195 | | E(DIHE)=2863.614 E(IMPR)=256.351 E(VDW )=1073.821 E(ELEC)=-22988.470 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=67.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.350 E(kin)=40.195 temperature=2.344 | | Etotal =158.987 grad(E)=0.307 E(BOND)=35.197 E(ANGL)=31.179 | | E(DIHE)=8.160 E(IMPR)=14.700 E(VDW )=39.348 E(ELEC)=115.328 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=5.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12359.795 E(kin)=3889.965 temperature=226.880 | | Etotal =-16249.760 grad(E)=23.677 E(BOND)=1555.837 E(ANGL)=1107.232 | | E(DIHE)=2863.728 E(IMPR)=237.082 E(VDW )=1170.619 E(ELEC)=-23260.708 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=65.022 | | 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)=-12342.008 E(kin)=3862.492 temperature=225.277 | | Etotal =-16204.500 grad(E)=23.909 E(BOND)=1545.781 E(ANGL)=1100.394 | | E(DIHE)=2861.263 E(IMPR)=249.848 E(VDW )=1150.905 E(ELEC)=-23189.536 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=64.013 | | 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)=9.073 E(kin)=19.828 temperature=1.156 | | Etotal =21.984 grad(E)=0.178 E(BOND)=30.623 E(ANGL)=16.696 | | E(DIHE)=7.931 E(IMPR)=9.899 E(VDW )=17.731 E(ELEC)=30.507 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=4.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12190.820 E(kin)=3887.676 temperature=226.746 | | Etotal =-16078.496 grad(E)=24.142 E(BOND)=1559.752 E(ANGL)=1122.261 | | E(DIHE)=2862.830 E(IMPR)=254.183 E(VDW )=1099.516 E(ELEC)=-23055.492 | | E(HARM)=0.000 E(CDIH)=12.046 E(NCS )=0.000 E(NOE )=66.408 | | 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 150 steps ----------------------- | E(kin)+E(total)=188.711 E(kin)=39.055 temperature=2.278 | | Etotal =157.958 grad(E)=0.317 E(BOND)=35.158 E(ANGL)=31.306 | | E(DIHE)=8.160 E(IMPR)=13.643 E(VDW )=49.572 E(ELEC)=134.763 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12458.711 E(kin)=3877.718 temperature=226.166 | | Etotal =-16336.429 grad(E)=23.740 E(BOND)=1550.868 E(ANGL)=1077.974 | | E(DIHE)=2859.493 E(IMPR)=246.129 E(VDW )=1162.493 E(ELEC)=-23305.084 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=63.104 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12429.764 E(kin)=3869.679 temperature=225.697 | | Etotal =-16299.443 grad(E)=23.756 E(BOND)=1539.474 E(ANGL)=1089.679 | | E(DIHE)=2869.099 E(IMPR)=238.434 E(VDW )=1142.558 E(ELEC)=-23252.203 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=63.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.631 E(kin)=21.535 temperature=1.256 | | Etotal =34.207 grad(E)=0.146 E(BOND)=31.887 E(ANGL)=18.126 | | E(DIHE)=5.663 E(IMPR)=8.914 E(VDW )=16.470 E(ELEC)=35.894 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=4.797 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12250.556 E(kin)=3883.177 temperature=226.484 | | Etotal =-16133.733 grad(E)=24.046 E(BOND)=1554.682 E(ANGL)=1114.116 | | E(DIHE)=2864.397 E(IMPR)=250.246 E(VDW )=1110.276 E(ELEC)=-23104.670 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=65.624 | | 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 200 steps ----------------------- | E(kin)+E(total)=194.201 E(kin)=36.340 temperature=2.120 | | Etotal =167.806 grad(E)=0.330 E(BOND)=35.473 E(ANGL)=31.879 | | E(DIHE)=8.082 E(IMPR)=14.352 E(VDW )=47.521 E(ELEC)=145.596 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.01739 -0.00914 -0.01079 ang. mom. [amu A/ps] : -81844.94645 2618.00947-200454.33091 kin. ener. [Kcal/mol] : 0.17269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-12841.077 E(kin)=3462.618 temperature=201.955 | | Etotal =-16303.696 grad(E)=23.904 E(BOND)=1528.157 E(ANGL)=1113.833 | | E(DIHE)=2859.493 E(IMPR)=265.715 E(VDW )=1162.493 E(ELEC)=-23305.084 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=63.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13225.247 E(kin)=3449.564 temperature=201.194 | | Etotal =-16674.810 grad(E)=22.625 E(BOND)=1479.624 E(ANGL)=1049.988 | | E(DIHE)=2848.246 E(IMPR)=228.633 E(VDW )=1118.533 E(ELEC)=-23468.462 | | E(HARM)=0.000 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=58.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13095.318 E(kin)=3475.224 temperature=202.690 | | Etotal =-16570.541 grad(E)=22.941 E(BOND)=1478.812 E(ANGL)=1022.909 | | E(DIHE)=2863.122 E(IMPR)=230.564 E(VDW )=1094.067 E(ELEC)=-23332.143 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=61.945 | | 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)=123.585 E(kin)=40.565 temperature=2.366 | | Etotal =105.056 grad(E)=0.320 E(BOND)=39.747 E(ANGL)=24.908 | | E(DIHE)=7.990 E(IMPR)=10.950 E(VDW )=31.911 E(ELEC)=56.450 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13397.614 E(kin)=3424.703 temperature=199.744 | | Etotal =-16822.317 grad(E)=22.315 E(BOND)=1473.651 E(ANGL)=968.563 | | E(DIHE)=2855.433 E(IMPR)=239.895 E(VDW )=1180.638 E(ELEC)=-23612.631 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=62.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13351.023 E(kin)=3449.377 temperature=201.183 | | Etotal =-16800.400 grad(E)=22.535 E(BOND)=1453.534 E(ANGL)=992.017 | | E(DIHE)=2854.198 E(IMPR)=234.033 E(VDW )=1152.651 E(ELEC)=-23559.980 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=62.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.704 E(kin)=32.699 temperature=1.907 | | Etotal =61.380 grad(E)=0.255 E(BOND)=30.126 E(ANGL)=19.228 | | E(DIHE)=4.505 E(IMPR)=11.955 E(VDW )=14.033 E(ELEC)=58.788 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13223.170 E(kin)=3462.300 temperature=201.937 | | Etotal =-16685.471 grad(E)=22.738 E(BOND)=1466.173 E(ANGL)=1007.463 | | E(DIHE)=2858.660 E(IMPR)=232.298 E(VDW )=1123.359 E(ELEC)=-23446.062 | | E(HARM)=0.000 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=62.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.095 E(kin)=39.043 temperature=2.277 | | Etotal =143.565 grad(E)=0.354 E(BOND)=37.463 E(ANGL)=27.086 | | E(DIHE)=7.872 E(IMPR)=11.594 E(VDW )=38.284 E(ELEC)=127.666 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13461.793 E(kin)=3431.527 temperature=200.142 | | Etotal =-16893.319 grad(E)=21.996 E(BOND)=1459.991 E(ANGL)=970.626 | | E(DIHE)=2866.406 E(IMPR)=214.738 E(VDW )=1298.018 E(ELEC)=-23775.997 | | E(HARM)=0.000 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=63.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13398.816 E(kin)=3436.715 temperature=200.444 | | Etotal =-16835.531 grad(E)=22.445 E(BOND)=1454.952 E(ANGL)=986.238 | | E(DIHE)=2862.700 E(IMPR)=223.332 E(VDW )=1248.583 E(ELEC)=-23682.357 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=61.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.138 E(kin)=26.327 temperature=1.535 | | Etotal =44.347 grad(E)=0.243 E(BOND)=31.715 E(ANGL)=21.175 | | E(DIHE)=4.042 E(IMPR)=10.235 E(VDW )=33.816 E(ELEC)=74.680 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=3.926 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13281.719 E(kin)=3453.772 temperature=201.439 | | Etotal =-16735.491 grad(E)=22.640 E(BOND)=1462.432 E(ANGL)=1000.388 | | E(DIHE)=2860.007 E(IMPR)=229.310 E(VDW )=1165.100 E(ELEC)=-23524.827 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=62.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.149 E(kin)=37.320 temperature=2.177 | | Etotal =139.285 grad(E)=0.349 E(BOND)=36.040 E(ANGL)=27.178 | | E(DIHE)=7.098 E(IMPR)=11.933 E(VDW )=69.591 E(ELEC)=158.533 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=3.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13451.572 E(kin)=3438.883 temperature=200.571 | | Etotal =-16890.455 grad(E)=22.219 E(BOND)=1432.212 E(ANGL)=993.396 | | E(DIHE)=2857.830 E(IMPR)=241.421 E(VDW )=1245.784 E(ELEC)=-23731.009 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=62.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13439.275 E(kin)=3428.595 temperature=199.971 | | Etotal =-16867.870 grad(E)=22.360 E(BOND)=1441.077 E(ANGL)=991.481 | | E(DIHE)=2857.686 E(IMPR)=224.075 E(VDW )=1266.875 E(ELEC)=-23724.353 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=66.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.081 E(kin)=26.581 temperature=1.550 | | Etotal =29.368 grad(E)=0.262 E(BOND)=36.757 E(ANGL)=20.482 | | E(DIHE)=7.218 E(IMPR)=8.913 E(VDW )=20.193 E(ELEC)=42.104 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13321.108 E(kin)=3447.478 temperature=201.072 | | Etotal =-16768.585 grad(E)=22.570 E(BOND)=1457.093 E(ANGL)=998.161 | | E(DIHE)=2859.427 E(IMPR)=228.001 E(VDW )=1190.544 E(ELEC)=-23574.708 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=63.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.424 E(kin)=36.607 temperature=2.135 | | Etotal =134.356 grad(E)=0.351 E(BOND)=37.383 E(ANGL)=25.957 | | E(DIHE)=7.199 E(IMPR)=11.480 E(VDW )=75.341 E(ELEC)=163.576 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00257 -0.02310 0.00815 ang. mom. [amu A/ps] : -64529.63715 -4145.56693 68600.50015 kin. ener. [Kcal/mol] : 0.20855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-13895.415 E(kin)=2970.363 temperature=173.245 | | Etotal =-16865.777 grad(E)=22.288 E(BOND)=1410.885 E(ANGL)=1028.953 | | E(DIHE)=2857.830 E(IMPR)=251.869 E(VDW )=1245.784 E(ELEC)=-23731.009 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=62.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14291.964 E(kin)=3012.353 temperature=175.694 | | Etotal =-17304.317 grad(E)=21.132 E(BOND)=1379.625 E(ANGL)=911.268 | | E(DIHE)=2858.996 E(IMPR)=206.762 E(VDW )=1254.915 E(ELEC)=-23988.247 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=65.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14131.692 E(kin)=3049.216 temperature=177.844 | | Etotal =-17180.909 grad(E)=21.552 E(BOND)=1389.262 E(ANGL)=944.727 | | E(DIHE)=2863.899 E(IMPR)=212.913 E(VDW )=1230.851 E(ELEC)=-23898.421 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=67.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.011 E(kin)=33.166 temperature=1.934 | | Etotal =115.243 grad(E)=0.284 E(BOND)=23.978 E(ANGL)=34.206 | | E(DIHE)=4.738 E(IMPR)=9.030 E(VDW )=27.294 E(ELEC)=87.649 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=3.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14435.240 E(kin)=3000.996 temperature=175.031 | | Etotal =-17436.236 grad(E)=21.200 E(BOND)=1369.876 E(ANGL)=869.239 | | E(DIHE)=2859.802 E(IMPR)=219.884 E(VDW )=1335.622 E(ELEC)=-24156.805 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=60.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14374.290 E(kin)=3018.151 temperature=176.032 | | Etotal =-17392.441 grad(E)=21.160 E(BOND)=1370.275 E(ANGL)=910.394 | | E(DIHE)=2858.359 E(IMPR)=209.091 E(VDW )=1266.201 E(ELEC)=-24079.711 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=64.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.954 E(kin)=21.541 temperature=1.256 | | Etotal =38.659 grad(E)=0.194 E(BOND)=18.268 E(ANGL)=18.723 | | E(DIHE)=4.668 E(IMPR)=5.407 E(VDW )=33.693 E(ELEC)=57.406 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=7.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14252.991 E(kin)=3033.684 temperature=176.938 | | Etotal =-17286.675 grad(E)=21.356 E(BOND)=1379.768 E(ANGL)=927.560 | | E(DIHE)=2861.129 E(IMPR)=211.002 E(VDW )=1248.526 E(ELEC)=-23989.066 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=65.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.672 E(kin)=31.989 temperature=1.866 | | Etotal =136.287 grad(E)=0.313 E(BOND)=23.334 E(ANGL)=32.481 | | E(DIHE)=5.458 E(IMPR)=7.684 E(VDW )=35.391 E(ELEC)=117.070 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14413.777 E(kin)=2987.368 temperature=174.236 | | Etotal =-17401.146 grad(E)=21.051 E(BOND)=1398.594 E(ANGL)=901.147 | | E(DIHE)=2872.298 E(IMPR)=207.452 E(VDW )=1370.314 E(ELEC)=-24223.592 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=64.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14415.102 E(kin)=2997.007 temperature=174.799 | | Etotal =-17412.108 grad(E)=21.093 E(BOND)=1372.684 E(ANGL)=902.108 | | E(DIHE)=2865.604 E(IMPR)=207.522 E(VDW )=1344.447 E(ELEC)=-24176.723 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=62.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.015 E(kin)=16.278 temperature=0.949 | | Etotal =18.963 grad(E)=0.130 E(BOND)=18.191 E(ANGL)=18.109 | | E(DIHE)=5.354 E(IMPR)=7.324 E(VDW )=13.282 E(ELEC)=35.595 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=2.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14307.028 E(kin)=3021.458 temperature=176.225 | | Etotal =-17328.486 grad(E)=21.268 E(BOND)=1377.407 E(ANGL)=919.076 | | E(DIHE)=2862.621 E(IMPR)=209.842 E(VDW )=1280.500 E(ELEC)=-24051.618 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=64.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.833 E(kin)=32.702 temperature=1.907 | | Etotal =126.487 grad(E)=0.294 E(BOND)=22.010 E(ANGL)=30.929 | | E(DIHE)=5.819 E(IMPR)=7.742 E(VDW )=54.207 E(ELEC)=131.852 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14445.584 E(kin)=3028.489 temperature=176.635 | | Etotal =-17474.072 grad(E)=21.105 E(BOND)=1412.268 E(ANGL)=901.881 | | E(DIHE)=2862.333 E(IMPR)=217.105 E(VDW )=1327.423 E(ELEC)=-24267.546 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14425.995 E(kin)=3005.957 temperature=175.321 | | Etotal =-17431.952 grad(E)=21.065 E(BOND)=1377.298 E(ANGL)=903.378 | | E(DIHE)=2869.254 E(IMPR)=204.230 E(VDW )=1338.581 E(ELEC)=-24197.709 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=63.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.891 E(kin)=14.673 temperature=0.856 | | Etotal =23.248 grad(E)=0.110 E(BOND)=18.280 E(ANGL)=15.495 | | E(DIHE)=4.514 E(IMPR)=7.138 E(VDW )=14.141 E(ELEC)=26.165 | | E(HARM)=0.000 E(CDIH)=2.601 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14336.770 E(kin)=3017.583 temperature=175.999 | | Etotal =-17354.353 grad(E)=21.217 E(BOND)=1377.380 E(ANGL)=915.152 | | E(DIHE)=2864.279 E(IMPR)=208.439 E(VDW )=1295.020 E(ELEC)=-24088.141 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=64.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.292 E(kin)=30.016 temperature=1.751 | | Etotal =118.918 grad(E)=0.275 E(BOND)=21.139 E(ANGL)=28.700 | | E(DIHE)=6.224 E(IMPR)=7.975 E(VDW )=53.725 E(ELEC)=131.193 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00750 -0.00277 0.00560 ang. mom. [amu A/ps] :-192859.35835 -3234.14179 -26865.76103 kin. ener. [Kcal/mol] : 0.03271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-14865.099 E(kin)=2579.401 temperature=150.442 | | Etotal =-17444.501 grad(E)=21.257 E(BOND)=1400.679 E(ANGL)=933.131 | | E(DIHE)=2862.333 E(IMPR)=227.016 E(VDW )=1327.423 E(ELEC)=-24267.546 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15303.462 E(kin)=2592.002 temperature=151.177 | | Etotal =-17895.464 grad(E)=19.886 E(BOND)=1299.578 E(ANGL)=821.291 | | E(DIHE)=2865.727 E(IMPR)=188.243 E(VDW )=1358.997 E(ELEC)=-24495.016 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=60.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15141.379 E(kin)=2625.320 temperature=153.120 | | Etotal =-17766.699 grad(E)=20.174 E(BOND)=1305.955 E(ANGL)=847.275 | | E(DIHE)=2862.692 E(IMPR)=190.606 E(VDW )=1322.695 E(ELEC)=-24367.610 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=63.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.878 E(kin)=29.368 temperature=1.713 | | Etotal =114.603 grad(E)=0.283 E(BOND)=23.661 E(ANGL)=25.601 | | E(DIHE)=3.792 E(IMPR)=9.006 E(VDW )=24.348 E(ELEC)=80.888 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15390.403 E(kin)=2565.367 temperature=149.623 | | Etotal =-17955.770 grad(E)=19.805 E(BOND)=1265.602 E(ANGL)=816.446 | | E(DIHE)=2858.228 E(IMPR)=183.712 E(VDW )=1437.231 E(ELEC)=-24580.447 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=58.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15353.317 E(kin)=2581.678 temperature=150.575 | | Etotal =-17934.995 grad(E)=19.754 E(BOND)=1282.688 E(ANGL)=819.964 | | E(DIHE)=2858.779 E(IMPR)=183.787 E(VDW )=1401.440 E(ELEC)=-24550.180 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=61.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.293 E(kin)=10.790 temperature=0.629 | | Etotal =26.375 grad(E)=0.098 E(BOND)=16.640 E(ANGL)=15.371 | | E(DIHE)=4.615 E(IMPR)=6.646 E(VDW )=25.061 E(ELEC)=44.421 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15247.348 E(kin)=2603.499 temperature=151.848 | | Etotal =-17850.847 grad(E)=19.964 E(BOND)=1294.322 E(ANGL)=833.620 | | E(DIHE)=2860.736 E(IMPR)=187.196 E(VDW )=1362.067 E(ELEC)=-24458.895 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=62.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.717 E(kin)=31.074 temperature=1.812 | | Etotal =118.303 grad(E)=0.298 E(BOND)=23.531 E(ANGL)=25.146 | | E(DIHE)=4.655 E(IMPR)=8.618 E(VDW )=46.482 E(ELEC)=112.209 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15389.696 E(kin)=2562.998 temperature=149.485 | | Etotal =-17952.694 grad(E)=19.705 E(BOND)=1267.263 E(ANGL)=808.250 | | E(DIHE)=2858.620 E(IMPR)=184.541 E(VDW )=1336.875 E(ELEC)=-24477.735 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=61.037 | | 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)=-15408.975 E(kin)=2571.534 temperature=149.983 | | Etotal =-17980.510 grad(E)=19.633 E(BOND)=1274.831 E(ANGL)=815.028 | | E(DIHE)=2855.909 E(IMPR)=183.024 E(VDW )=1386.218 E(ELEC)=-24568.703 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=65.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.208 E(kin)=18.053 temperature=1.053 | | Etotal =23.609 grad(E)=0.124 E(BOND)=16.787 E(ANGL)=11.517 | | E(DIHE)=4.660 E(IMPR)=5.405 E(VDW )=32.082 E(ELEC)=44.335 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15301.224 E(kin)=2592.844 temperature=151.226 | | Etotal =-17894.068 grad(E)=19.853 E(BOND)=1287.825 E(ANGL)=827.423 | | E(DIHE)=2859.127 E(IMPR)=185.805 E(VDW )=1370.118 E(ELEC)=-24495.498 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=63.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.946 E(kin)=31.296 temperature=1.825 | | Etotal =115.118 grad(E)=0.298 E(BOND)=23.399 E(ANGL)=23.293 | | E(DIHE)=5.183 E(IMPR)=7.945 E(VDW )=43.739 E(ELEC)=108.299 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15401.101 E(kin)=2580.845 temperature=150.526 | | Etotal =-17981.946 grad(E)=19.632 E(BOND)=1280.594 E(ANGL)=819.187 | | E(DIHE)=2852.294 E(IMPR)=181.496 E(VDW )=1406.847 E(ELEC)=-24594.648 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=65.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15379.708 E(kin)=2573.694 temperature=150.109 | | Etotal =-17953.402 grad(E)=19.701 E(BOND)=1278.266 E(ANGL)=826.556 | | E(DIHE)=2855.628 E(IMPR)=184.134 E(VDW )=1353.284 E(ELEC)=-24524.047 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=63.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.789 E(kin)=14.743 temperature=0.860 | | Etotal =16.684 grad(E)=0.098 E(BOND)=16.048 E(ANGL)=13.860 | | E(DIHE)=2.890 E(IMPR)=6.429 E(VDW )=23.678 E(ELEC)=41.111 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15320.845 E(kin)=2588.057 temperature=150.947 | | Etotal =-17908.901 grad(E)=19.815 E(BOND)=1285.435 E(ANGL)=827.206 | | E(DIHE)=2858.252 E(IMPR)=185.387 E(VDW )=1365.909 E(ELEC)=-24502.635 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=63.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.751 E(kin)=29.286 temperature=1.708 | | Etotal =103.290 grad(E)=0.271 E(BOND)=22.184 E(ANGL)=21.333 | | E(DIHE)=4.953 E(IMPR)=7.629 E(VDW )=40.350 E(ELEC)=96.808 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00613 -0.02735 0.00891 ang. mom. [amu A/ps] : 54520.41417 -41146.44938 45167.32304 kin. ener. [Kcal/mol] : 0.29721 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-15785.103 E(kin)=2159.977 temperature=125.979 | | Etotal =-17945.080 grad(E)=19.826 E(BOND)=1280.594 E(ANGL)=849.575 | | E(DIHE)=2852.294 E(IMPR)=187.974 E(VDW )=1406.847 E(ELEC)=-24594.648 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=65.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16273.056 E(kin)=2167.023 temperature=126.390 | | Etotal =-18440.079 grad(E)=18.122 E(BOND)=1170.205 E(ANGL)=726.155 | | E(DIHE)=2868.444 E(IMPR)=168.198 E(VDW )=1378.114 E(ELEC)=-24816.767 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=56.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16085.687 E(kin)=2202.343 temperature=128.450 | | Etotal =-18288.029 grad(E)=18.452 E(BOND)=1192.063 E(ANGL)=757.810 | | E(DIHE)=2858.437 E(IMPR)=171.915 E(VDW )=1357.038 E(ELEC)=-24699.368 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=66.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.135 E(kin)=30.976 temperature=1.807 | | Etotal =125.234 grad(E)=0.366 E(BOND)=27.028 E(ANGL)=29.444 | | E(DIHE)=5.673 E(IMPR)=7.038 E(VDW )=15.910 E(ELEC)=81.209 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16338.716 E(kin)=2134.116 temperature=124.471 | | Etotal =-18472.832 grad(E)=18.119 E(BOND)=1182.247 E(ANGL)=727.513 | | E(DIHE)=2864.179 E(IMPR)=165.551 E(VDW )=1522.308 E(ELEC)=-24995.859 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=54.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16316.707 E(kin)=2150.388 temperature=125.420 | | Etotal =-18467.095 grad(E)=17.982 E(BOND)=1171.954 E(ANGL)=723.224 | | E(DIHE)=2867.780 E(IMPR)=164.305 E(VDW )=1468.412 E(ELEC)=-24931.942 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=60.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.152 E(kin)=16.576 temperature=0.967 | | Etotal =23.251 grad(E)=0.128 E(BOND)=15.014 E(ANGL)=11.845 | | E(DIHE)=3.551 E(IMPR)=5.583 E(VDW )=37.934 E(ELEC)=54.424 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=2.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16201.197 E(kin)=2176.365 temperature=126.935 | | Etotal =-18377.562 grad(E)=18.217 E(BOND)=1182.009 E(ANGL)=740.517 | | E(DIHE)=2863.108 E(IMPR)=168.110 E(VDW )=1412.725 E(ELEC)=-24815.655 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=63.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.175 E(kin)=35.944 temperature=2.096 | | Etotal =126.997 grad(E)=0.361 E(BOND)=24.064 E(ANGL)=28.331 | | E(DIHE)=6.650 E(IMPR)=7.405 E(VDW )=62.826 E(ELEC)=135.282 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16391.870 E(kin)=2161.453 temperature=126.065 | | Etotal =-18553.323 grad(E)=17.782 E(BOND)=1164.126 E(ANGL)=718.391 | | E(DIHE)=2852.851 E(IMPR)=164.931 E(VDW )=1428.181 E(ELEC)=-24952.472 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=64.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16379.106 E(kin)=2150.310 temperature=125.416 | | Etotal =-18529.416 grad(E)=17.848 E(BOND)=1163.498 E(ANGL)=715.011 | | E(DIHE)=2857.353 E(IMPR)=165.613 E(VDW )=1485.781 E(ELEC)=-24987.597 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=63.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.010 E(kin)=18.521 temperature=1.080 | | Etotal =17.248 grad(E)=0.103 E(BOND)=14.747 E(ANGL)=8.697 | | E(DIHE)=3.254 E(IMPR)=5.280 E(VDW )=33.775 E(ELEC)=38.663 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16260.500 E(kin)=2167.680 temperature=126.429 | | Etotal =-18428.180 grad(E)=18.094 E(BOND)=1175.839 E(ANGL)=732.015 | | E(DIHE)=2861.190 E(IMPR)=167.278 E(VDW )=1437.077 E(ELEC)=-24872.969 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=63.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.870 E(kin)=33.564 temperature=1.958 | | Etotal =126.395 grad(E)=0.347 E(BOND)=23.123 E(ANGL)=26.550 | | E(DIHE)=6.354 E(IMPR)=6.872 E(VDW )=64.790 E(ELEC)=138.812 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.856 | | 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 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16400.111 E(kin)=2128.864 temperature=124.165 | | Etotal =-18528.975 grad(E)=17.950 E(BOND)=1200.827 E(ANGL)=739.095 | | E(DIHE)=2847.123 E(IMPR)=178.460 E(VDW )=1455.827 E(ELEC)=-25016.249 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=58.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16398.883 E(kin)=2143.460 temperature=125.016 | | Etotal =-18542.343 grad(E)=17.831 E(BOND)=1162.861 E(ANGL)=724.981 | | E(DIHE)=2851.274 E(IMPR)=169.713 E(VDW )=1440.180 E(ELEC)=-24960.000 | | E(HARM)=0.000 E(CDIH)=7.778 E(NCS )=0.000 E(NOE )=60.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.259 E(kin)=12.600 temperature=0.735 | | Etotal =12.835 grad(E)=0.081 E(BOND)=17.286 E(ANGL)=10.933 | | E(DIHE)=3.803 E(IMPR)=6.318 E(VDW )=12.568 E(ELEC)=21.278 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16295.096 E(kin)=2161.625 temperature=126.075 | | Etotal =-18456.721 grad(E)=18.028 E(BOND)=1172.594 E(ANGL)=730.256 | | E(DIHE)=2858.711 E(IMPR)=167.887 E(VDW )=1437.853 E(ELEC)=-24894.727 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=62.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.353 E(kin)=31.537 temperature=1.839 | | Etotal =120.277 grad(E)=0.324 E(BOND)=22.523 E(ANGL)=23.829 | | E(DIHE)=7.234 E(IMPR)=6.820 E(VDW )=56.476 E(ELEC)=126.432 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=4.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00848 -0.01819 0.00536 ang. mom. [amu A/ps] : 24695.98779 45579.95552 12440.35049 kin. ener. [Kcal/mol] : 0.14826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-16779.034 E(kin)=1725.109 temperature=100.616 | | Etotal =-18504.143 grad(E)=18.072 E(BOND)=1200.827 E(ANGL)=763.927 | | E(DIHE)=2847.123 E(IMPR)=178.460 E(VDW )=1455.827 E(ELEC)=-25016.249 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=58.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17282.443 E(kin)=1750.942 temperature=102.123 | | Etotal =-19033.385 grad(E)=16.088 E(BOND)=1050.601 E(ANGL)=625.594 | | E(DIHE)=2856.208 E(IMPR)=148.863 E(VDW )=1490.854 E(ELEC)=-25278.732 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=68.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17107.791 E(kin)=1775.977 temperature=103.583 | | Etotal =-18883.768 grad(E)=16.575 E(BOND)=1080.548 E(ANGL)=655.618 | | E(DIHE)=2857.145 E(IMPR)=152.692 E(VDW )=1439.972 E(ELEC)=-25137.554 | | E(HARM)=0.000 E(CDIH)=6.888 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.075 E(kin)=39.901 temperature=2.327 | | Etotal =122.434 grad(E)=0.385 E(BOND)=28.135 E(ANGL)=23.680 | | E(DIHE)=3.746 E(IMPR)=9.415 E(VDW )=28.199 E(ELEC)=95.400 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=4.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17363.136 E(kin)=1714.519 temperature=99.998 | | Etotal =-19077.656 grad(E)=16.072 E(BOND)=1082.040 E(ANGL)=609.327 | | E(DIHE)=2854.292 E(IMPR)=141.103 E(VDW )=1630.974 E(ELEC)=-25458.654 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=55.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17315.594 E(kin)=1723.664 temperature=100.532 | | Etotal =-19039.259 grad(E)=16.123 E(BOND)=1059.396 E(ANGL)=616.422 | | E(DIHE)=2856.881 E(IMPR)=146.618 E(VDW )=1591.618 E(ELEC)=-25379.097 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=62.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.532 E(kin)=16.285 temperature=0.950 | | Etotal =29.346 grad(E)=0.160 E(BOND)=20.858 E(ANGL)=10.679 | | E(DIHE)=4.957 E(IMPR)=6.688 E(VDW )=44.325 E(ELEC)=61.728 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.022 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17211.693 E(kin)=1749.821 temperature=102.057 | | Etotal =-18961.514 grad(E)=16.349 E(BOND)=1069.972 E(ANGL)=636.020 | | E(DIHE)=2857.013 E(IMPR)=149.655 E(VDW )=1515.795 E(ELEC)=-25258.326 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=61.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.809 E(kin)=40.160 temperature=2.342 | | Etotal =118.195 grad(E)=0.371 E(BOND)=26.929 E(ANGL)=26.860 | | E(DIHE)=4.395 E(IMPR)=8.713 E(VDW )=84.434 E(ELEC)=145.057 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=4.096 | | 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 751118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17308.548 E(kin)=1723.249 temperature=100.507 | | Etotal =-19031.797 grad(E)=16.151 E(BOND)=1061.949 E(ANGL)=620.991 | | E(DIHE)=2863.510 E(IMPR)=137.555 E(VDW )=1585.408 E(ELEC)=-25373.257 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=62.874 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17343.142 E(kin)=1708.096 temperature=99.624 | | Etotal =-19051.238 grad(E)=16.058 E(BOND)=1061.456 E(ANGL)=621.322 | | E(DIHE)=2859.383 E(IMPR)=143.486 E(VDW )=1620.120 E(ELEC)=-25429.323 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=64.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.964 E(kin)=12.578 temperature=0.734 | | Etotal =24.482 grad(E)=0.123 E(BOND)=18.598 E(ANGL)=9.536 | | E(DIHE)=2.592 E(IMPR)=5.659 E(VDW )=31.838 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.677 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17255.509 E(kin)=1735.913 temperature=101.246 | | Etotal =-18991.422 grad(E)=16.252 E(BOND)=1067.133 E(ANGL)=631.121 | | E(DIHE)=2857.803 E(IMPR)=147.599 E(VDW )=1550.570 E(ELEC)=-25315.325 | | E(HARM)=0.000 E(CDIH)=7.045 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 150 steps ----------------------- | E(kin)+E(total)=138.329 E(kin)=38.921 temperature=2.270 | | Etotal =106.311 grad(E)=0.340 E(BOND)=24.796 E(ANGL)=23.650 | | E(DIHE)=4.046 E(IMPR)=8.351 E(VDW )=86.656 E(ELEC)=145.843 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17327.179 E(kin)=1703.893 temperature=99.379 | | Etotal =-19031.073 grad(E)=16.335 E(BOND)=1081.538 E(ANGL)=641.507 | | E(DIHE)=2850.913 E(IMPR)=132.087 E(VDW )=1566.205 E(ELEC)=-25371.820 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=60.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17324.101 E(kin)=1716.703 temperature=100.126 | | Etotal =-19040.803 grad(E)=16.098 E(BOND)=1063.762 E(ANGL)=622.800 | | E(DIHE)=2860.695 E(IMPR)=139.175 E(VDW )=1575.874 E(ELEC)=-25373.985 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=63.908 | | 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)=11.488 E(kin)=9.886 temperature=0.577 | | Etotal =14.001 grad(E)=0.121 E(BOND)=15.120 E(ANGL)=14.926 | | E(DIHE)=6.706 E(IMPR)=5.480 E(VDW )=16.480 E(ELEC)=17.088 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.753 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17272.657 E(kin)=1731.110 temperature=100.966 | | Etotal =-19003.767 grad(E)=16.213 E(BOND)=1066.290 E(ANGL)=629.041 | | E(DIHE)=2858.526 E(IMPR)=145.493 E(VDW )=1556.896 E(ELEC)=-25329.990 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=62.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.557 E(kin)=35.068 temperature=2.045 | | Etotal =94.778 grad(E)=0.308 E(BOND)=22.813 E(ANGL)=22.094 | | E(DIHE)=5.009 E(IMPR)=8.551 E(VDW )=76.288 E(ELEC)=129.115 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=4.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : 0.01225 -0.00127 -0.00726 ang. mom. [amu A/ps] : 80125.53951 140419.81748 42770.00288 kin. ener. [Kcal/mol] : 0.07030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-17721.009 E(kin)=1310.064 temperature=76.409 | | Etotal =-19031.073 grad(E)=16.335 E(BOND)=1081.538 E(ANGL)=641.507 | | E(DIHE)=2850.913 E(IMPR)=132.087 E(VDW )=1566.205 E(ELEC)=-25371.820 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=60.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18209.402 E(kin)=1310.512 temperature=76.435 | | Etotal =-19519.914 grad(E)=14.203 E(BOND)=979.061 E(ANGL)=522.995 | | E(DIHE)=2849.754 E(IMPR)=119.826 E(VDW )=1593.848 E(ELEC)=-25652.837 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=59.287 | | 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)=-18030.617 E(kin)=1345.116 temperature=78.453 | | Etotal =-19375.733 grad(E)=14.629 E(BOND)=986.874 E(ANGL)=550.506 | | E(DIHE)=2850.814 E(IMPR)=122.652 E(VDW )=1571.247 E(ELEC)=-25527.364 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=62.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.930 E(kin)=32.687 temperature=1.906 | | Etotal =121.376 grad(E)=0.471 E(BOND)=21.449 E(ANGL)=30.711 | | E(DIHE)=2.439 E(IMPR)=4.162 E(VDW )=14.504 E(ELEC)=90.817 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18280.525 E(kin)=1275.367 temperature=74.385 | | Etotal =-19555.892 grad(E)=13.950 E(BOND)=985.295 E(ANGL)=520.077 | | E(DIHE)=2837.730 E(IMPR)=116.709 E(VDW )=1633.374 E(ELEC)=-25714.592 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=58.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18254.231 E(kin)=1293.469 temperature=75.441 | | Etotal =-19547.700 grad(E)=14.043 E(BOND)=965.807 E(ANGL)=526.660 | | E(DIHE)=2842.721 E(IMPR)=118.752 E(VDW )=1632.176 E(ELEC)=-25702.871 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=62.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.527 E(kin)=11.930 temperature=0.696 | | Etotal =19.688 grad(E)=0.176 E(BOND)=12.866 E(ANGL)=8.465 | | E(DIHE)=2.925 E(IMPR)=3.379 E(VDW )=26.600 E(ELEC)=38.731 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18142.424 E(kin)=1319.293 temperature=76.947 | | Etotal =-19461.716 grad(E)=14.336 E(BOND)=976.340 E(ANGL)=538.583 | | E(DIHE)=2846.768 E(IMPR)=120.702 E(VDW )=1601.711 E(ELEC)=-25615.118 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=62.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.250 E(kin)=35.669 temperature=2.080 | | Etotal =122.282 grad(E)=0.461 E(BOND)=20.585 E(ANGL)=25.487 | | E(DIHE)=4.861 E(IMPR)=4.263 E(VDW )=37.243 E(ELEC)=112.136 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=3.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18266.308 E(kin)=1296.560 temperature=75.621 | | Etotal =-19562.868 grad(E)=13.888 E(BOND)=966.553 E(ANGL)=523.695 | | E(DIHE)=2850.852 E(IMPR)=116.475 E(VDW )=1611.537 E(ELEC)=-25704.736 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=65.766 | | 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)=-18269.346 E(kin)=1284.772 temperature=74.934 | | Etotal =-19554.118 grad(E)=13.992 E(BOND)=962.686 E(ANGL)=529.218 | | E(DIHE)=2844.794 E(IMPR)=119.241 E(VDW )=1624.298 E(ELEC)=-25703.670 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=62.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.568 E(kin)=8.301 temperature=0.484 | | Etotal =10.643 grad(E)=0.125 E(BOND)=14.848 E(ANGL)=7.775 | | E(DIHE)=5.185 E(IMPR)=5.177 E(VDW )=8.212 E(ELEC)=13.230 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=3.711 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18184.731 E(kin)=1307.786 temperature=76.276 | | Etotal =-19492.517 grad(E)=14.221 E(BOND)=971.789 E(ANGL)=535.461 | | E(DIHE)=2846.110 E(IMPR)=120.215 E(VDW )=1609.240 E(ELEC)=-25644.635 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=62.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.766 E(kin)=33.704 temperature=1.966 | | Etotal =109.104 grad(E)=0.416 E(BOND)=19.935 E(ANGL)=21.742 | | E(DIHE)=5.057 E(IMPR)=4.639 E(VDW )=32.566 E(ELEC)=100.915 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18274.661 E(kin)=1277.573 temperature=74.514 | | Etotal =-19552.234 grad(E)=14.048 E(BOND)=976.375 E(ANGL)=542.783 | | E(DIHE)=2835.775 E(IMPR)=128.451 E(VDW )=1594.141 E(ELEC)=-25696.513 | | E(HARM)=0.000 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=58.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18273.085 E(kin)=1286.584 temperature=75.039 | | Etotal =-19559.669 grad(E)=13.986 E(BOND)=960.866 E(ANGL)=529.422 | | E(DIHE)=2847.464 E(IMPR)=122.026 E(VDW )=1612.024 E(ELEC)=-25699.369 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=61.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.002 E(kin)=7.474 temperature=0.436 | | Etotal =8.405 grad(E)=0.092 E(BOND)=9.253 E(ANGL)=7.362 | | E(DIHE)=4.104 E(IMPR)=5.760 E(VDW )=17.116 E(ELEC)=20.551 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18206.820 E(kin)=1302.485 temperature=75.967 | | Etotal =-19509.305 grad(E)=14.162 E(BOND)=969.058 E(ANGL)=533.952 | | E(DIHE)=2846.448 E(IMPR)=120.668 E(VDW )=1609.936 E(ELEC)=-25658.319 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=62.376 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.143 E(kin)=30.825 temperature=1.798 | | Etotal =98.949 grad(E)=0.377 E(BOND)=18.489 E(ANGL)=19.362 | | E(DIHE)=4.872 E(IMPR)=5.005 E(VDW )=29.498 E(ELEC)=91.133 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=3.266 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00068 -0.00681 0.01505 ang. mom. [amu A/ps] : -5142.62918 13649.81046 5346.63477 kin. ener. [Kcal/mol] : 0.09399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-18698.402 E(kin)=853.832 temperature=49.799 | | Etotal =-19552.234 grad(E)=14.048 E(BOND)=976.375 E(ANGL)=542.783 | | E(DIHE)=2835.775 E(IMPR)=128.451 E(VDW )=1594.141 E(ELEC)=-25696.513 | | E(HARM)=0.000 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=58.969 | | 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 757587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19151.149 E(kin)=880.194 temperature=51.337 | | Etotal =-20031.343 grad(E)=11.421 E(BOND)=866.455 E(ANGL)=425.454 | | E(DIHE)=2835.098 E(IMPR)=99.498 E(VDW )=1677.568 E(ELEC)=-26009.851 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=67.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18987.893 E(kin)=912.467 temperature=53.219 | | Etotal =-19900.360 grad(E)=11.870 E(BOND)=876.226 E(ANGL)=454.006 | | E(DIHE)=2838.262 E(IMPR)=104.410 E(VDW )=1611.999 E(ELEC)=-25853.547 | | E(HARM)=0.000 E(CDIH)=6.109 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.659 E(kin)=31.779 temperature=1.853 | | Etotal =112.558 grad(E)=0.521 E(BOND)=22.399 E(ANGL)=20.814 | | E(DIHE)=3.571 E(IMPR)=6.030 E(VDW )=29.150 E(ELEC)=97.634 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=2.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19205.895 E(kin)=855.977 temperature=49.924 | | Etotal =-20061.871 grad(E)=11.221 E(BOND)=877.122 E(ANGL)=425.003 | | E(DIHE)=2829.684 E(IMPR)=97.270 E(VDW )=1764.913 E(ELEC)=-26123.504 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=63.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19187.725 E(kin)=863.260 temperature=50.349 | | Etotal =-20050.985 grad(E)=11.252 E(BOND)=861.917 E(ANGL)=429.756 | | E(DIHE)=2833.443 E(IMPR)=97.319 E(VDW )=1728.655 E(ELEC)=-26069.638 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=61.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.988 E(kin)=10.199 temperature=0.595 | | Etotal =12.080 grad(E)=0.145 E(BOND)=15.976 E(ANGL)=6.805 | | E(DIHE)=2.724 E(IMPR)=2.313 E(VDW )=33.022 E(ELEC)=39.815 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19087.809 E(kin)=887.864 temperature=51.784 | | Etotal =-19975.673 grad(E)=11.561 E(BOND)=869.071 E(ANGL)=441.881 | | E(DIHE)=2835.853 E(IMPR)=100.864 E(VDW )=1670.327 E(ELEC)=-25961.592 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=62.069 | | 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)=139.750 E(kin)=34.092 temperature=1.988 | | Etotal =109.907 grad(E)=0.492 E(BOND)=20.728 E(ANGL)=19.667 | | E(DIHE)=3.986 E(IMPR)=5.781 E(VDW )=66.123 E(ELEC)=131.273 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19201.552 E(kin)=855.250 temperature=49.882 | | Etotal =-20056.802 grad(E)=11.218 E(BOND)=876.312 E(ANGL)=435.186 | | E(DIHE)=2838.965 E(IMPR)=92.704 E(VDW )=1718.587 E(ELEC)=-26086.119 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=61.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19212.938 E(kin)=856.831 temperature=49.974 | | Etotal =-20069.769 grad(E)=11.166 E(BOND)=859.759 E(ANGL)=428.328 | | E(DIHE)=2834.869 E(IMPR)=95.770 E(VDW )=1748.947 E(ELEC)=-26106.444 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=63.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.093 E(kin)=6.945 temperature=0.405 | | Etotal =8.673 grad(E)=0.094 E(BOND)=14.998 E(ANGL)=7.305 | | E(DIHE)=3.379 E(IMPR)=3.339 E(VDW )=14.460 E(ELEC)=23.014 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=2.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19129.519 E(kin)=877.520 temperature=51.181 | | Etotal =-20007.038 grad(E)=11.429 E(BOND)=865.967 E(ANGL)=437.363 | | E(DIHE)=2835.525 E(IMPR)=99.166 E(VDW )=1696.534 E(ELEC)=-26009.876 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=62.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.484 E(kin)=31.701 temperature=1.849 | | Etotal =100.228 grad(E)=0.446 E(BOND)=19.511 E(ANGL)=17.789 | | E(DIHE)=3.823 E(IMPR)=5.636 E(VDW )=66.016 E(ELEC)=127.780 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19182.063 E(kin)=845.373 temperature=49.306 | | Etotal =-20027.436 grad(E)=11.351 E(BOND)=894.279 E(ANGL)=437.244 | | E(DIHE)=2838.876 E(IMPR)=96.945 E(VDW )=1699.540 E(ELEC)=-26060.359 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=59.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19192.330 E(kin)=854.591 temperature=49.844 | | Etotal =-20046.921 grad(E)=11.234 E(BOND)=859.025 E(ANGL)=432.105 | | E(DIHE)=2838.986 E(IMPR)=95.233 E(VDW )=1705.625 E(ELEC)=-26045.891 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=61.822 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.772 E(kin)=6.227 temperature=0.363 | | Etotal =7.363 grad(E)=0.097 E(BOND)=17.628 E(ANGL)=5.897 | | E(DIHE)=1.834 E(IMPR)=2.326 E(VDW )=10.793 E(ELEC)=20.969 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19145.222 E(kin)=871.787 temperature=50.846 | | Etotal =-20017.009 grad(E)=11.380 E(BOND)=864.232 E(ANGL)=436.049 | | E(DIHE)=2836.390 E(IMPR)=98.183 E(VDW )=1698.806 E(ELEC)=-26018.880 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=62.337 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.562 E(kin)=29.359 temperature=1.712 | | Etotal =88.578 grad(E)=0.398 E(BOND)=19.293 E(ANGL)=15.850 | | E(DIHE)=3.748 E(IMPR)=5.299 E(VDW )=57.560 E(ELEC)=112.245 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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 5752 SELRPN: 979 atoms have been selected out of 5752 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 5752 SELRPN: 979 atoms have been selected out of 5752 SELRPN: 979 atoms have been selected out of 5752 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 SELRPN: 5752 atoms have been selected out of 5752 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 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 SELRPN: 10 atoms have been selected out of 5752 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 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 SELRPN: 7 atoms have been selected out of 5752 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 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 SELRPN: 12 atoms have been selected out of 5752 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 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 SELRPN: 5 atoms have been selected out of 5752 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 119 atoms have been selected out of 5752 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 SELRPN: 124 atoms have been selected out of 5752 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5752 atoms have been selected out of 5752 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= 17256 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 velocity [A/ps] : -0.00134 -0.00708 -0.00962 ang. mom. [amu A/ps] : 60257.72858 -92786.28159 2458.46341 kin. ener. [Kcal/mol] : 0.04963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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)=-19599.675 E(kin)=427.761 temperature=24.949 | | Etotal =-20027.436 grad(E)=11.351 E(BOND)=894.279 E(ANGL)=437.244 | | E(DIHE)=2838.876 E(IMPR)=96.945 E(VDW )=1699.540 E(ELEC)=-26060.359 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=59.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20063.320 E(kin)=449.719 temperature=26.230 | | Etotal =-20513.039 grad(E)=7.915 E(BOND)=766.400 E(ANGL)=346.597 | | E(DIHE)=2832.575 E(IMPR)=77.415 E(VDW )=1698.045 E(ELEC)=-26297.601 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=58.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19899.899 E(kin)=485.235 temperature=28.301 | | Etotal =-20385.135 grad(E)=8.624 E(BOND)=769.798 E(ANGL)=357.314 | | E(DIHE)=2837.559 E(IMPR)=80.061 E(VDW )=1665.287 E(ELEC)=-26160.381 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=59.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.876 E(kin)=33.898 temperature=1.977 | | Etotal =114.504 grad(E)=0.702 E(BOND)=27.981 E(ANGL)=20.691 | | E(DIHE)=2.154 E(IMPR)=2.813 E(VDW )=16.996 E(ELEC)=79.533 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=0.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20134.664 E(kin)=425.881 temperature=24.839 | | Etotal =-20560.545 grad(E)=7.621 E(BOND)=776.466 E(ANGL)=323.205 | | E(DIHE)=2828.176 E(IMPR)=73.026 E(VDW )=1825.402 E(ELEC)=-26451.286 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=59.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20107.548 E(kin)=436.740 temperature=25.473 | | Etotal =-20544.288 grad(E)=7.753 E(BOND)=755.356 E(ANGL)=332.797 | | E(DIHE)=2832.440 E(IMPR)=73.241 E(VDW )=1782.592 E(ELEC)=-26384.789 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=58.870 | | 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)=19.928 E(kin)=9.399 temperature=0.548 | | Etotal =18.716 grad(E)=0.220 E(BOND)=18.972 E(ANGL)=6.681 | | E(DIHE)=2.460 E(IMPR)=1.933 E(VDW )=38.940 E(ELEC)=52.224 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=0.911 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20003.724 E(kin)=460.988 temperature=26.887 | | Etotal =-20464.711 grad(E)=8.189 E(BOND)=762.577 E(ANGL)=345.055 | | E(DIHE)=2834.999 E(IMPR)=76.651 E(VDW )=1723.940 E(ELEC)=-26272.585 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=59.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.060 E(kin)=34.737 temperature=2.026 | | Etotal =114.294 grad(E)=0.678 E(BOND)=24.972 E(ANGL)=19.663 | | E(DIHE)=3.449 E(IMPR)=4.178 E(VDW )=65.899 E(ELEC)=130.829 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20128.560 E(kin)=436.888 temperature=25.481 | | Etotal =-20565.448 grad(E)=7.567 E(BOND)=763.297 E(ANGL)=315.679 | | E(DIHE)=2832.230 E(IMPR)=71.854 E(VDW )=1794.977 E(ELEC)=-26409.925 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=61.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20133.881 E(kin)=428.181 temperature=24.973 | | Etotal =-20562.062 grad(E)=7.640 E(BOND)=753.457 E(ANGL)=327.016 | | E(DIHE)=2830.329 E(IMPR)=72.912 E(VDW )=1820.007 E(ELEC)=-26430.249 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=59.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.455 E(kin)=5.972 temperature=0.348 | | Etotal =6.310 grad(E)=0.112 E(BOND)=18.618 E(ANGL)=5.254 | | E(DIHE)=1.917 E(IMPR)=1.682 E(VDW )=10.555 E(ELEC)=21.503 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20047.110 E(kin)=450.052 temperature=26.249 | | Etotal =-20497.162 grad(E)=8.006 E(BOND)=759.537 E(ANGL)=339.042 | | E(DIHE)=2833.442 E(IMPR)=75.405 E(VDW )=1755.962 E(ELEC)=-26325.139 | | E(HARM)=0.000 E(CDIH)=5.169 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 150 steps ----------------------- | E(kin)+E(total)=133.398 E(kin)=32.488 temperature=1.895 | | Etotal =104.058 grad(E)=0.615 E(BOND)=23.447 E(ANGL)=18.420 | | E(DIHE)=3.742 E(IMPR)=3.961 E(VDW )=70.591 E(ELEC)=130.724 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20101.676 E(kin)=417.898 temperature=24.374 | | Etotal =-20519.574 grad(E)=8.038 E(BOND)=785.162 E(ANGL)=339.899 | | E(DIHE)=2829.944 E(IMPR)=77.936 E(VDW )=1739.508 E(ELEC)=-26355.856 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=58.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20121.881 E(kin)=425.122 temperature=24.795 | | Etotal =-20547.003 grad(E)=7.685 E(BOND)=751.289 E(ANGL)=327.115 | | E(DIHE)=2833.179 E(IMPR)=74.166 E(VDW )=1758.033 E(ELEC)=-26354.854 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=58.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.445 E(kin)=5.433 temperature=0.317 | | Etotal =12.549 grad(E)=0.112 E(BOND)=17.559 E(ANGL)=4.519 | | E(DIHE)=1.480 E(IMPR)=1.853 E(VDW )=16.044 E(ELEC)=27.675 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=1.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20065.802 E(kin)=443.819 temperature=25.885 | | Etotal =-20509.622 grad(E)=7.926 E(BOND)=757.475 E(ANGL)=336.060 | | E(DIHE)=2833.376 E(IMPR)=75.095 E(VDW )=1756.480 E(ELEC)=-26332.568 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=59.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.070 E(kin)=30.258 temperature=1.765 | | Etotal =92.877 grad(E)=0.553 E(BOND)=22.409 E(ANGL)=16.919 | | E(DIHE)=3.326 E(IMPR)=3.593 E(VDW )=61.664 E(ELEC)=114.777 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.531 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -25.30444 -1.12420 9.51959 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= 17256 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20519.574 grad(E)=8.038 E(BOND)=785.162 E(ANGL)=339.899 | | E(DIHE)=2829.944 E(IMPR)=77.936 E(VDW )=1739.508 E(ELEC)=-26355.856 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=58.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20527.488 grad(E)=7.792 E(BOND)=781.103 E(ANGL)=336.581 | | E(DIHE)=2829.949 E(IMPR)=77.228 E(VDW )=1739.436 E(ELEC)=-26355.568 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=58.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20587.585 grad(E)=5.730 E(BOND)=748.949 E(ANGL)=311.793 | | E(DIHE)=2830.035 E(IMPR)=72.374 E(VDW )=1738.868 E(ELEC)=-26352.979 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=58.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20650.189 grad(E)=4.438 E(BOND)=703.065 E(ANGL)=289.823 | | E(DIHE)=2830.558 E(IMPR)=72.215 E(VDW )=1738.067 E(ELEC)=-26346.535 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=57.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20670.407 grad(E)=6.866 E(BOND)=674.669 E(ANGL)=282.833 | | E(DIHE)=2830.692 E(IMPR)=84.369 E(VDW )=1736.311 E(ELEC)=-26341.391 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=57.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20676.869 grad(E)=4.366 E(BOND)=681.814 E(ANGL)=284.518 | | E(DIHE)=2830.621 E(IMPR)=70.160 E(VDW )=1736.843 E(ELEC)=-26343.087 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=57.370 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20709.070 grad(E)=2.398 E(BOND)=663.215 E(ANGL)=276.551 | | E(DIHE)=2830.588 E(IMPR)=63.414 E(VDW )=1734.964 E(ELEC)=-26339.771 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=57.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20711.168 grad(E)=2.843 E(BOND)=660.732 E(ANGL)=275.370 | | E(DIHE)=2830.612 E(IMPR)=64.478 E(VDW )=1734.423 E(ELEC)=-26338.683 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=57.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20724.317 grad(E)=2.878 E(BOND)=653.934 E(ANGL)=272.307 | | E(DIHE)=2830.287 E(IMPR)=63.082 E(VDW )=1732.768 E(ELEC)=-26338.509 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=57.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20724.440 grad(E)=2.614 E(BOND)=654.326 E(ANGL)=272.436 | | E(DIHE)=2830.309 E(IMPR)=62.291 E(VDW )=1732.905 E(ELEC)=-26338.524 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=57.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20736.662 grad(E)=2.603 E(BOND)=648.261 E(ANGL)=269.168 | | E(DIHE)=2830.088 E(IMPR)=62.951 E(VDW )=1731.108 E(ELEC)=-26340.155 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=57.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20736.762 grad(E)=2.849 E(BOND)=647.876 E(ANGL)=268.972 | | E(DIHE)=2830.071 E(IMPR)=63.761 E(VDW )=1730.941 E(ELEC)=-26340.315 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=57.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20753.656 grad(E)=1.730 E(BOND)=643.903 E(ANGL)=265.606 | | E(DIHE)=2830.067 E(IMPR)=59.931 E(VDW )=1728.761 E(ELEC)=-26344.050 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=57.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20756.352 grad(E)=2.175 E(BOND)=643.853 E(ANGL)=265.020 | | E(DIHE)=2830.114 E(IMPR)=60.990 E(VDW )=1727.633 E(ELEC)=-26346.231 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=57.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20771.355 grad(E)=1.700 E(BOND)=643.271 E(ANGL)=261.059 | | E(DIHE)=2830.089 E(IMPR)=60.249 E(VDW )=1725.446 E(ELEC)=-26353.795 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=57.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20772.979 grad(E)=2.267 E(BOND)=645.078 E(ANGL)=260.493 | | E(DIHE)=2830.119 E(IMPR)=61.513 E(VDW )=1724.591 E(ELEC)=-26357.213 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=58.030 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20790.812 grad(E)=2.659 E(BOND)=648.504 E(ANGL)=257.169 | | E(DIHE)=2830.019 E(IMPR)=61.775 E(VDW )=1722.923 E(ELEC)=-26373.721 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=58.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20790.907 grad(E)=2.863 E(BOND)=649.114 E(ANGL)=257.163 | | E(DIHE)=2830.017 E(IMPR)=62.435 E(VDW )=1722.838 E(ELEC)=-26375.015 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=58.333 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-20802.031 grad(E)=3.676 E(BOND)=655.502 E(ANGL)=257.688 | | E(DIHE)=2830.231 E(IMPR)=64.453 E(VDW )=1722.851 E(ELEC)=-26395.672 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=58.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20803.900 grad(E)=2.548 E(BOND)=652.819 E(ANGL)=256.885 | | E(DIHE)=2830.150 E(IMPR)=60.760 E(VDW )=1722.706 E(ELEC)=-26390.005 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=58.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20816.786 grad(E)=1.871 E(BOND)=655.462 E(ANGL)=255.338 | | E(DIHE)=2830.273 E(IMPR)=58.959 E(VDW )=1722.884 E(ELEC)=-26402.636 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=58.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20817.657 grad(E)=2.348 E(BOND)=657.365 E(ANGL)=255.263 | | E(DIHE)=2830.327 E(IMPR)=60.191 E(VDW )=1723.064 E(ELEC)=-26406.870 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=58.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20824.227 grad(E)=2.954 E(BOND)=662.418 E(ANGL)=253.091 | | E(DIHE)=2830.320 E(IMPR)=62.318 E(VDW )=1723.623 E(ELEC)=-26418.884 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=58.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20825.782 grad(E)=1.928 E(BOND)=660.121 E(ANGL)=253.308 | | E(DIHE)=2830.310 E(IMPR)=59.436 E(VDW )=1723.371 E(ELEC)=-26415.235 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=58.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20832.256 grad(E)=1.435 E(BOND)=660.457 E(ANGL)=251.830 | | E(DIHE)=2830.306 E(IMPR)=58.600 E(VDW )=1723.558 E(ELEC)=-26419.621 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=58.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20832.478 grad(E)=1.702 E(BOND)=660.806 E(ANGL)=251.674 | | E(DIHE)=2830.312 E(IMPR)=59.146 E(VDW )=1723.625 E(ELEC)=-26420.597 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=58.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20838.964 grad(E)=1.717 E(BOND)=658.708 E(ANGL)=250.723 | | E(DIHE)=2830.353 E(IMPR)=59.032 E(VDW )=1723.920 E(ELEC)=-26423.881 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=58.058 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-20839.369 grad(E)=2.200 E(BOND)=658.377 E(ANGL)=250.630 | | E(DIHE)=2830.372 E(IMPR)=60.055 E(VDW )=1724.055 E(ELEC)=-26424.928 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=57.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20847.510 grad(E)=1.503 E(BOND)=655.951 E(ANGL)=250.619 | | E(DIHE)=2830.349 E(IMPR)=58.608 E(VDW )=1724.644 E(ELEC)=-26429.353 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=57.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20847.787 grad(E)=1.770 E(BOND)=655.749 E(ANGL)=250.849 | | E(DIHE)=2830.351 E(IMPR)=59.176 E(VDW )=1724.823 E(ELEC)=-26430.330 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=57.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20855.330 grad(E)=1.144 E(BOND)=653.139 E(ANGL)=250.255 | | E(DIHE)=2830.501 E(IMPR)=58.212 E(VDW )=1725.330 E(ELEC)=-26434.164 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=57.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20856.639 grad(E)=1.493 E(BOND)=652.746 E(ANGL)=250.507 | | E(DIHE)=2830.615 E(IMPR)=58.963 E(VDW )=1725.772 E(ELEC)=-26436.548 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=56.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20858.684 grad(E)=2.964 E(BOND)=650.498 E(ANGL)=250.157 | | E(DIHE)=2830.841 E(IMPR)=61.579 E(VDW )=1726.769 E(ELEC)=-26439.683 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=56.855 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-20860.397 grad(E)=1.665 E(BOND)=650.960 E(ANGL)=250.045 | | E(DIHE)=2830.743 E(IMPR)=58.757 E(VDW )=1726.325 E(ELEC)=-26438.424 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=56.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20864.817 grad(E)=1.187 E(BOND)=649.155 E(ANGL)=249.563 | | E(DIHE)=2830.828 E(IMPR)=57.711 E(VDW )=1726.998 E(ELEC)=-26440.253 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=56.872 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20864.959 grad(E)=1.396 E(BOND)=648.946 E(ANGL)=249.573 | | E(DIHE)=2830.850 E(IMPR)=57.969 E(VDW )=1727.159 E(ELEC)=-26440.642 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=56.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20869.996 grad(E)=1.098 E(BOND)=647.516 E(ANGL)=248.978 | | E(DIHE)=2830.818 E(IMPR)=57.295 E(VDW )=1727.852 E(ELEC)=-26443.662 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=56.824 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-20872.402 grad(E)=1.758 E(BOND)=646.949 E(ANGL)=249.083 | | E(DIHE)=2830.816 E(IMPR)=58.149 E(VDW )=1728.928 E(ELEC)=-26447.616 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=56.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-20875.442 grad(E)=2.778 E(BOND)=649.534 E(ANGL)=250.122 | | E(DIHE)=2830.532 E(IMPR)=60.861 E(VDW )=1731.507 E(ELEC)=-26459.345 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20877.079 grad(E)=1.621 E(BOND)=648.209 E(ANGL)=249.399 | | E(DIHE)=2830.626 E(IMPR)=57.893 E(VDW )=1730.477 E(ELEC)=-26454.998 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=56.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20882.553 grad(E)=1.101 E(BOND)=650.069 E(ANGL)=249.028 | | E(DIHE)=2830.406 E(IMPR)=57.427 E(VDW )=1732.079 E(ELEC)=-26462.797 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=56.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-20883.421 grad(E)=1.467 E(BOND)=651.864 E(ANGL)=249.268 | | E(DIHE)=2830.301 E(IMPR)=58.179 E(VDW )=1733.106 E(ELEC)=-26467.362 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=56.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-20888.461 grad(E)=1.548 E(BOND)=653.980 E(ANGL)=248.703 | | E(DIHE)=2830.110 E(IMPR)=58.025 E(VDW )=1735.642 E(ELEC)=-26476.163 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=56.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20888.465 grad(E)=1.509 E(BOND)=653.898 E(ANGL)=248.700 | | E(DIHE)=2830.114 E(IMPR)=57.952 E(VDW )=1735.575 E(ELEC)=-26475.944 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=56.736 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20892.925 grad(E)=1.563 E(BOND)=655.105 E(ANGL)=247.594 | | E(DIHE)=2830.028 E(IMPR)=57.590 E(VDW )=1738.229 E(ELEC)=-26482.741 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=56.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20892.986 grad(E)=1.392 E(BOND)=654.854 E(ANGL)=247.630 | | E(DIHE)=2830.034 E(IMPR)=57.337 E(VDW )=1737.939 E(ELEC)=-26482.040 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=56.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20897.166 grad(E)=1.144 E(BOND)=655.962 E(ANGL)=246.565 | | E(DIHE)=2829.734 E(IMPR)=56.659 E(VDW )=1739.799 E(ELEC)=-26487.028 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20897.199 grad(E)=1.247 E(BOND)=656.160 E(ANGL)=246.513 | | E(DIHE)=2829.710 E(IMPR)=56.805 E(VDW )=1739.991 E(ELEC)=-26487.511 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=56.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-20900.229 grad(E)=1.610 E(BOND)=657.449 E(ANGL)=245.939 | | E(DIHE)=2829.556 E(IMPR)=57.140 E(VDW )=1741.624 E(ELEC)=-26492.945 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=56.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-20900.262 grad(E)=1.453 E(BOND)=657.260 E(ANGL)=245.950 | | E(DIHE)=2829.569 E(IMPR)=56.911 E(VDW )=1741.462 E(ELEC)=-26492.430 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=56.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20903.429 grad(E)=1.139 E(BOND)=658.005 E(ANGL)=245.856 | | E(DIHE)=2829.548 E(IMPR)=56.299 E(VDW )=1743.049 E(ELEC)=-26497.202 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=56.570 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20903.433 grad(E)=1.178 E(BOND)=658.052 E(ANGL)=245.867 | | E(DIHE)=2829.548 E(IMPR)=56.346 E(VDW )=1743.107 E(ELEC)=-26497.369 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=56.570 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20906.694 grad(E)=0.849 E(BOND)=656.510 E(ANGL)=245.503 | | E(DIHE)=2829.490 E(IMPR)=55.712 E(VDW )=1744.328 E(ELEC)=-26499.368 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=56.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-20908.227 grad(E)=1.210 E(BOND)=655.481 E(ANGL)=245.647 | | E(DIHE)=2829.441 E(IMPR)=55.789 E(VDW )=1746.021 E(ELEC)=-26501.955 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=56.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-20909.004 grad(E)=2.544 E(BOND)=652.405 E(ANGL)=245.063 | | E(DIHE)=2829.239 E(IMPR)=58.696 E(VDW )=1749.137 E(ELEC)=-26505.129 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=57.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-20910.835 grad(E)=1.270 E(BOND)=653.431 E(ANGL)=245.081 | | E(DIHE)=2829.321 E(IMPR)=55.886 E(VDW )=1747.669 E(ELEC)=-26503.687 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=56.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20913.532 grad(E)=0.914 E(BOND)=651.772 E(ANGL)=244.557 | | E(DIHE)=2829.223 E(IMPR)=55.589 E(VDW )=1749.390 E(ELEC)=-26505.677 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=57.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20913.536 grad(E)=0.945 E(BOND)=651.739 E(ANGL)=244.554 | | E(DIHE)=2829.220 E(IMPR)=55.625 E(VDW )=1749.453 E(ELEC)=-26505.747 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=57.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20915.708 grad(E)=0.669 E(BOND)=651.289 E(ANGL)=244.247 | | E(DIHE)=2829.226 E(IMPR)=55.234 E(VDW )=1750.466 E(ELEC)=-26507.963 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=57.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-20916.273 grad(E)=0.939 E(BOND)=651.269 E(ANGL)=244.222 | | E(DIHE)=2829.239 E(IMPR)=55.510 E(VDW )=1751.342 E(ELEC)=-26509.807 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=57.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-20918.931 grad(E)=1.226 E(BOND)=651.612 E(ANGL)=244.264 | | E(DIHE)=2829.149 E(IMPR)=55.658 E(VDW )=1753.302 E(ELEC)=-26515.043 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=57.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20918.931 grad(E)=1.205 E(BOND)=651.595 E(ANGL)=244.256 | | E(DIHE)=2829.150 E(IMPR)=55.633 E(VDW )=1753.268 E(ELEC)=-26514.956 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=57.658 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20920.661 grad(E)=1.510 E(BOND)=652.458 E(ANGL)=244.490 | | E(DIHE)=2829.100 E(IMPR)=56.096 E(VDW )=1755.267 E(ELEC)=-26520.221 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=57.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-20920.902 grad(E)=1.075 E(BOND)=652.136 E(ANGL)=244.357 | | E(DIHE)=2829.110 E(IMPR)=55.481 E(VDW )=1754.735 E(ELEC)=-26518.860 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=57.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-20923.117 grad(E)=0.725 E(BOND)=652.462 E(ANGL)=244.079 | | E(DIHE)=2829.115 E(IMPR)=55.146 E(VDW )=1755.892 E(ELEC)=-26521.931 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=57.795 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.580 grad(E)=0.975 E(BOND)=653.021 E(ANGL)=244.110 | | E(DIHE)=2829.129 E(IMPR)=55.397 E(VDW )=1756.750 E(ELEC)=-26524.117 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=57.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-20925.189 grad(E)=1.273 E(BOND)=653.967 E(ANGL)=243.732 | | E(DIHE)=2829.139 E(IMPR)=55.846 E(VDW )=1758.585 E(ELEC)=-26528.669 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=57.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-20925.317 grad(E)=0.980 E(BOND)=653.682 E(ANGL)=243.760 | | E(DIHE)=2829.135 E(IMPR)=55.434 E(VDW )=1758.184 E(ELEC)=-26527.700 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=57.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20927.433 grad(E)=0.756 E(BOND)=654.698 E(ANGL)=243.496 | | E(DIHE)=2829.206 E(IMPR)=55.120 E(VDW )=1759.884 E(ELEC)=-26532.083 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=57.809 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-20927.539 grad(E)=0.927 E(BOND)=655.124 E(ANGL)=243.512 | | E(DIHE)=2829.230 E(IMPR)=55.255 E(VDW )=1760.373 E(ELEC)=-26533.306 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=57.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-20929.449 grad(E)=1.112 E(BOND)=656.430 E(ANGL)=243.447 | | E(DIHE)=2829.263 E(IMPR)=55.471 E(VDW )=1762.501 E(ELEC)=-26538.636 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=57.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-20929.453 grad(E)=1.068 E(BOND)=656.363 E(ANGL)=243.439 | | E(DIHE)=2829.261 E(IMPR)=55.415 E(VDW )=1762.415 E(ELEC)=-26538.426 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=57.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20931.391 grad(E)=0.909 E(BOND)=657.321 E(ANGL)=243.445 | | E(DIHE)=2829.124 E(IMPR)=55.111 E(VDW )=1764.595 E(ELEC)=-26542.930 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=57.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20931.391 grad(E)=0.921 E(BOND)=657.340 E(ANGL)=243.449 | | E(DIHE)=2829.123 E(IMPR)=55.122 E(VDW )=1764.624 E(ELEC)=-26542.990 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=57.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20933.267 grad(E)=0.719 E(BOND)=657.013 E(ANGL)=242.969 | | E(DIHE)=2828.890 E(IMPR)=54.870 E(VDW )=1766.397 E(ELEC)=-26545.400 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=57.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-20933.456 grad(E)=0.950 E(BOND)=657.034 E(ANGL)=242.861 | | E(DIHE)=2828.798 E(IMPR)=55.080 E(VDW )=1767.186 E(ELEC)=-26546.445 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=57.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-20934.658 grad(E)=1.435 E(BOND)=655.731 E(ANGL)=242.451 | | E(DIHE)=2828.587 E(IMPR)=55.667 E(VDW )=1770.019 E(ELEC)=-26549.231 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=57.645 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-20934.912 grad(E)=0.972 E(BOND)=656.007 E(ANGL)=242.501 | | E(DIHE)=2828.647 E(IMPR)=55.088 E(VDW )=1769.171 E(ELEC)=-26548.412 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=57.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20936.634 grad(E)=0.656 E(BOND)=655.064 E(ANGL)=242.609 | | E(DIHE)=2828.529 E(IMPR)=54.867 E(VDW )=1771.267 E(ELEC)=-26550.970 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=57.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20936.693 grad(E)=0.771 E(BOND)=654.935 E(ANGL)=242.688 | | E(DIHE)=2828.507 E(IMPR)=54.989 E(VDW )=1771.744 E(ELEC)=-26551.540 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20938.233 grad(E)=0.549 E(BOND)=654.597 E(ANGL)=243.164 | | E(DIHE)=2828.424 E(IMPR)=54.902 E(VDW )=1773.387 E(ELEC)=-26554.514 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=57.541 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-20938.471 grad(E)=0.742 E(BOND)=654.597 E(ANGL)=243.576 | | E(DIHE)=2828.386 E(IMPR)=55.120 E(VDW )=1774.353 E(ELEC)=-26556.226 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=57.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-20939.690 grad(E)=1.176 E(BOND)=654.238 E(ANGL)=243.645 | | E(DIHE)=2828.191 E(IMPR)=55.726 E(VDW )=1776.904 E(ELEC)=-26560.130 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=57.373 | | E(COUP)=0.000 E(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 =-20939.779 grad(E)=0.921 E(BOND)=654.235 E(ANGL)=243.582 | | E(DIHE)=2828.229 E(IMPR)=55.404 E(VDW )=1776.370 E(ELEC)=-26559.326 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=57.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20941.162 grad(E)=0.729 E(BOND)=654.039 E(ANGL)=243.427 | | E(DIHE)=2828.146 E(IMPR)=55.144 E(VDW )=1778.435 E(ELEC)=-26562.115 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=57.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-20941.167 grad(E)=0.771 E(BOND)=654.046 E(ANGL)=243.429 | | E(DIHE)=2828.142 E(IMPR)=55.174 E(VDW )=1778.563 E(ELEC)=-26562.286 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=57.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20942.625 grad(E)=0.576 E(BOND)=653.698 E(ANGL)=243.154 | | E(DIHE)=2828.203 E(IMPR)=54.976 E(VDW )=1780.145 E(ELEC)=-26564.346 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=57.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-20943.085 grad(E)=0.852 E(BOND)=653.680 E(ANGL)=243.092 | | E(DIHE)=2828.269 E(IMPR)=55.134 E(VDW )=1781.693 E(ELEC)=-26566.317 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=57.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-20943.454 grad(E)=1.692 E(BOND)=655.047 E(ANGL)=243.237 | | E(DIHE)=2828.368 E(IMPR)=56.269 E(VDW )=1784.941 E(ELEC)=-26572.377 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=56.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-20944.146 grad(E)=0.856 E(BOND)=654.322 E(ANGL)=243.095 | | E(DIHE)=2828.320 E(IMPR)=55.122 E(VDW )=1783.474 E(ELEC)=-26569.673 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=56.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20945.526 grad(E)=0.588 E(BOND)=655.562 E(ANGL)=243.171 | | E(DIHE)=2828.286 E(IMPR)=55.005 E(VDW )=1785.221 E(ELEC)=-26573.885 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=56.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-20945.662 grad(E)=0.755 E(BOND)=656.222 E(ANGL)=243.293 | | E(DIHE)=2828.274 E(IMPR)=55.164 E(VDW )=1785.981 E(ELEC)=-26575.686 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=56.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20946.866 grad(E)=0.789 E(BOND)=657.424 E(ANGL)=243.206 | | E(DIHE)=2828.171 E(IMPR)=55.308 E(VDW )=1787.897 E(ELEC)=-26579.926 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=56.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20946.867 grad(E)=0.805 E(BOND)=657.452 E(ANGL)=243.207 | | E(DIHE)=2828.169 E(IMPR)=55.326 E(VDW )=1787.936 E(ELEC)=-26580.010 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=56.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.254 grad(E)=0.622 E(BOND)=658.014 E(ANGL)=242.875 | | E(DIHE)=2828.194 E(IMPR)=55.251 E(VDW )=1789.933 E(ELEC)=-26583.506 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=56.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20948.286 grad(E)=0.719 E(BOND)=658.172 E(ANGL)=242.854 | | E(DIHE)=2828.200 E(IMPR)=55.345 E(VDW )=1790.297 E(ELEC)=-26584.130 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=56.553 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-20949.748 grad(E)=0.573 E(BOND)=657.858 E(ANGL)=242.392 | | E(DIHE)=2828.229 E(IMPR)=55.128 E(VDW )=1792.234 E(ELEC)=-26586.578 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=56.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-20949.880 grad(E)=0.751 E(BOND)=657.849 E(ANGL)=242.285 | | E(DIHE)=2828.246 E(IMPR)=55.274 E(VDW )=1793.032 E(ELEC)=-26587.565 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=56.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-20951.163 grad(E)=1.016 E(BOND)=657.663 E(ANGL)=242.254 | | E(DIHE)=2828.242 E(IMPR)=55.427 E(VDW )=1795.839 E(ELEC)=-26591.804 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=56.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-20951.214 grad(E)=0.841 E(BOND)=657.630 E(ANGL)=242.217 | | E(DIHE)=2828.240 E(IMPR)=55.262 E(VDW )=1795.374 E(ELEC)=-26591.114 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=56.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-20952.110 grad(E)=0.968 E(BOND)=657.504 E(ANGL)=242.805 | | E(DIHE)=2828.074 E(IMPR)=55.393 E(VDW )=1797.751 E(ELEC)=-26595.007 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=56.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-20952.218 grad(E)=0.698 E(BOND)=657.481 E(ANGL)=242.623 | | E(DIHE)=2828.113 E(IMPR)=55.134 E(VDW )=1797.157 E(ELEC)=-26594.047 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=56.872 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-20953.235 grad(E)=0.484 E(BOND)=657.077 E(ANGL)=243.003 | | E(DIHE)=2827.954 E(IMPR)=55.007 E(VDW )=1798.309 E(ELEC)=-26595.945 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=56.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-20953.534 grad(E)=0.670 E(BOND)=656.920 E(ANGL)=243.475 | | E(DIHE)=2827.816 E(IMPR)=55.143 E(VDW )=1799.376 E(ELEC)=-26597.672 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=57.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-20954.024 grad(E)=1.269 E(BOND)=655.807 E(ANGL)=243.588 | | E(DIHE)=2827.565 E(IMPR)=55.789 E(VDW )=1801.357 E(ELEC)=-26599.622 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=57.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-20954.295 grad(E)=0.754 E(BOND)=656.156 E(ANGL)=243.501 | | E(DIHE)=2827.657 E(IMPR)=55.218 E(VDW )=1800.610 E(ELEC)=-26598.895 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=57.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.275 grad(E)=0.499 E(BOND)=655.388 E(ANGL)=243.254 | | E(DIHE)=2827.527 E(IMPR)=55.085 E(VDW )=1801.858 E(ELEC)=-26599.891 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=57.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-20955.364 grad(E)=0.630 E(BOND)=655.156 E(ANGL)=243.209 | | E(DIHE)=2827.477 E(IMPR)=55.188 E(VDW )=1802.370 E(ELEC)=-26600.293 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=57.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-20956.426 grad(E)=0.462 E(BOND)=655.048 E(ANGL)=243.037 | | E(DIHE)=2827.524 E(IMPR)=54.974 E(VDW )=1803.548 E(ELEC)=-26602.047 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-20956.656 grad(E)=0.653 E(BOND)=655.125 E(ANGL)=243.013 | | E(DIHE)=2827.567 E(IMPR)=55.073 E(VDW )=1804.422 E(ELEC)=-26603.323 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=57.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-20957.574 grad(E)=1.002 E(BOND)=656.281 E(ANGL)=243.442 | | E(DIHE)=2827.651 E(IMPR)=55.028 E(VDW )=1806.352 E(ELEC)=-26607.678 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=57.023 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-20957.658 grad(E)=0.764 E(BOND)=655.958 E(ANGL)=243.303 | | E(DIHE)=2827.630 E(IMPR)=54.869 E(VDW )=1805.913 E(ELEC)=-26606.704 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=57.038 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.515 grad(E)=0.788 E(BOND)=657.012 E(ANGL)=243.567 | | E(DIHE)=2827.656 E(IMPR)=54.710 E(VDW )=1807.390 E(ELEC)=-26610.184 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=57.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-20958.534 grad(E)=0.682 E(BOND)=656.856 E(ANGL)=243.519 | | E(DIHE)=2827.652 E(IMPR)=54.644 E(VDW )=1807.200 E(ELEC)=-26609.744 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=57.010 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20959.489 grad(E)=0.522 E(BOND)=657.207 E(ANGL)=243.362 | | E(DIHE)=2827.647 E(IMPR)=54.431 E(VDW )=1808.234 E(ELEC)=-26611.735 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=57.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-20959.635 grad(E)=0.723 E(BOND)=657.504 E(ANGL)=243.342 | | E(DIHE)=2827.648 E(IMPR)=54.523 E(VDW )=1808.836 E(ELEC)=-26612.875 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=57.023 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20960.429 grad(E)=0.857 E(BOND)=658.188 E(ANGL)=243.052 | | E(DIHE)=2827.641 E(IMPR)=54.628 E(VDW )=1810.439 E(ELEC)=-26615.812 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=57.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-20960.496 grad(E)=0.652 E(BOND)=657.997 E(ANGL)=243.086 | | E(DIHE)=2827.641 E(IMPR)=54.446 E(VDW )=1810.085 E(ELEC)=-26615.173 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=57.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20961.452 grad(E)=0.475 E(BOND)=658.329 E(ANGL)=242.811 | | E(DIHE)=2827.712 E(IMPR)=54.436 E(VDW )=1811.121 E(ELEC)=-26617.288 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=57.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-20961.591 grad(E)=0.644 E(BOND)=658.629 E(ANGL)=242.727 | | E(DIHE)=2827.755 E(IMPR)=54.614 E(VDW )=1811.705 E(ELEC)=-26618.457 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=57.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-20962.360 grad(E)=0.949 E(BOND)=659.390 E(ANGL)=242.892 | | E(DIHE)=2827.764 E(IMPR)=54.948 E(VDW )=1813.391 E(ELEC)=-26622.311 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=57.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-20962.423 grad(E)=0.733 E(BOND)=659.187 E(ANGL)=242.827 | | E(DIHE)=2827.761 E(IMPR)=54.725 E(VDW )=1813.024 E(ELEC)=-26621.483 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=57.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20963.454 grad(E)=0.478 E(BOND)=659.388 E(ANGL)=242.971 | | E(DIHE)=2827.731 E(IMPR)=54.569 E(VDW )=1814.357 E(ELEC)=-26624.131 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=57.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20963.517 grad(E)=0.586 E(BOND)=659.518 E(ANGL)=243.063 | | E(DIHE)=2827.724 E(IMPR)=54.655 E(VDW )=1814.786 E(ELEC)=-26624.967 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=57.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20964.510 grad(E)=0.418 E(BOND)=658.890 E(ANGL)=242.935 | | E(DIHE)=2827.778 E(IMPR)=54.444 E(VDW )=1815.891 E(ELEC)=-26626.156 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=57.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-20964.732 grad(E)=0.583 E(BOND)=658.599 E(ANGL)=242.951 | | E(DIHE)=2827.826 E(IMPR)=54.479 E(VDW )=1816.732 E(ELEC)=-26627.039 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=57.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-20965.155 grad(E)=1.184 E(BOND)=657.335 E(ANGL)=242.776 | | E(DIHE)=2827.871 E(IMPR)=55.011 E(VDW )=1818.820 E(ELEC)=-26628.613 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=57.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0002 ----------------------- | Etotal =-20965.463 grad(E)=0.681 E(BOND)=657.741 E(ANGL)=242.785 | | E(DIHE)=2827.851 E(IMPR)=54.495 E(VDW )=1817.990 E(ELEC)=-26627.997 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=57.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20966.199 grad(E)=0.570 E(BOND)=657.055 E(ANGL)=242.765 | | E(DIHE)=2827.874 E(IMPR)=54.369 E(VDW )=1819.318 E(ELEC)=-26629.198 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=57.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-20966.199 grad(E)=0.574 E(BOND)=657.051 E(ANGL)=242.766 | | E(DIHE)=2827.874 E(IMPR)=54.372 E(VDW )=1819.328 E(ELEC)=-26629.207 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=57.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-20966.916 grad(E)=0.444 E(BOND)=656.865 E(ANGL)=242.971 | | E(DIHE)=2827.884 E(IMPR)=54.125 E(VDW )=1820.331 E(ELEC)=-26630.679 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=57.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-20967.030 grad(E)=0.618 E(BOND)=656.826 E(ANGL)=243.141 | | E(DIHE)=2827.892 E(IMPR)=54.153 E(VDW )=1820.927 E(ELEC)=-26631.543 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=57.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-20967.651 grad(E)=0.866 E(BOND)=657.047 E(ANGL)=243.370 | | E(DIHE)=2827.848 E(IMPR)=54.375 E(VDW )=1822.513 E(ELEC)=-26634.331 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-20967.694 grad(E)=0.680 E(BOND)=656.972 E(ANGL)=243.304 | | E(DIHE)=2827.856 E(IMPR)=54.217 E(VDW )=1822.190 E(ELEC)=-26633.770 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=57.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20968.514 grad(E)=0.444 E(BOND)=657.154 E(ANGL)=243.156 | | E(DIHE)=2827.780 E(IMPR)=54.273 E(VDW )=1823.404 E(ELEC)=-26635.791 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=57.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-20968.563 grad(E)=0.542 E(BOND)=657.260 E(ANGL)=243.143 | | E(DIHE)=2827.758 E(IMPR)=54.404 E(VDW )=1823.785 E(ELEC)=-26636.417 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=57.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-20969.324 grad(E)=0.423 E(BOND)=657.223 E(ANGL)=242.776 | | E(DIHE)=2827.698 E(IMPR)=54.319 E(VDW )=1824.822 E(ELEC)=-26637.705 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=57.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-20969.457 grad(E)=0.597 E(BOND)=657.303 E(ANGL)=242.617 | | E(DIHE)=2827.663 E(IMPR)=54.417 E(VDW )=1825.480 E(ELEC)=-26638.509 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=57.159 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-20969.988 grad(E)=0.832 E(BOND)=657.845 E(ANGL)=242.666 | | E(DIHE)=2827.549 E(IMPR)=54.502 E(VDW )=1827.218 E(ELEC)=-26641.432 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=57.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-20970.093 grad(E)=0.566 E(BOND)=657.645 E(ANGL)=242.621 | | E(DIHE)=2827.580 E(IMPR)=54.301 E(VDW )=1826.712 E(ELEC)=-26640.590 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=57.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20970.816 grad(E)=0.446 E(BOND)=658.251 E(ANGL)=242.949 | | E(DIHE)=2827.398 E(IMPR)=54.193 E(VDW )=1827.814 E(ELEC)=-26643.088 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=57.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-20970.869 grad(E)=0.569 E(BOND)=658.522 E(ANGL)=243.106 | | E(DIHE)=2827.335 E(IMPR)=54.249 E(VDW )=1828.207 E(ELEC)=-26643.967 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=57.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-20971.238 grad(E)=0.942 E(BOND)=659.578 E(ANGL)=243.467 | | E(DIHE)=2827.150 E(IMPR)=54.581 E(VDW )=1829.706 E(ELEC)=-26647.416 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=57.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-20971.378 grad(E)=0.587 E(BOND)=659.173 E(ANGL)=243.317 | | E(DIHE)=2827.213 E(IMPR)=54.276 E(VDW )=1829.187 E(ELEC)=-26646.232 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=57.313 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20972.035 grad(E)=0.415 E(BOND)=659.501 E(ANGL)=243.262 | | E(DIHE)=2827.194 E(IMPR)=54.222 E(VDW )=1830.156 E(ELEC)=-26648.046 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=57.313 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.095 grad(E)=0.533 E(BOND)=659.691 E(ANGL)=243.274 | | E(DIHE)=2827.188 E(IMPR)=54.311 E(VDW )=1830.557 E(ELEC)=-26648.788 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=57.313 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-20972.837 grad(E)=0.423 E(BOND)=659.606 E(ANGL)=243.143 | | E(DIHE)=2827.204 E(IMPR)=54.185 E(VDW )=1831.559 E(ELEC)=-26650.165 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=57.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.892 grad(E)=0.540 E(BOND)=659.632 E(ANGL)=243.132 | | E(DIHE)=2827.213 E(IMPR)=54.244 E(VDW )=1831.920 E(ELEC)=-26650.653 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=57.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-20973.423 grad(E)=0.857 E(BOND)=659.195 E(ANGL)=243.180 | | E(DIHE)=2827.224 E(IMPR)=54.494 E(VDW )=1833.209 E(ELEC)=-26652.237 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=57.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-20973.489 grad(E)=0.629 E(BOND)=659.264 E(ANGL)=243.142 | | E(DIHE)=2827.220 E(IMPR)=54.307 E(VDW )=1832.884 E(ELEC)=-26651.843 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=57.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.165 grad(E)=0.420 E(BOND)=659.029 E(ANGL)=243.399 | | E(DIHE)=2827.146 E(IMPR)=54.160 E(VDW )=1833.879 E(ELEC)=-26653.239 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=57.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-20974.177 grad(E)=0.473 E(BOND)=659.016 E(ANGL)=243.452 | | E(DIHE)=2827.136 E(IMPR)=54.187 E(VDW )=1834.031 E(ELEC)=-26653.448 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=57.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.776 grad(E)=0.342 E(BOND)=658.805 E(ANGL)=243.629 | | E(DIHE)=2827.150 E(IMPR)=54.051 E(VDW )=1834.614 E(ELEC)=-26654.455 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=57.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-20975.019 grad(E)=0.493 E(BOND)=658.742 E(ANGL)=243.944 | | E(DIHE)=2827.171 E(IMPR)=54.023 E(VDW )=1835.301 E(ELEC)=-26655.615 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=57.102 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-20975.218 grad(E)=1.137 E(BOND)=658.096 E(ANGL)=243.954 | | E(DIHE)=2827.146 E(IMPR)=54.569 E(VDW )=1836.469 E(ELEC)=-26656.893 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=57.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0002 ----------------------- | Etotal =-20975.496 grad(E)=0.608 E(BOND)=658.317 E(ANGL)=243.909 | | E(DIHE)=2827.155 E(IMPR)=54.079 E(VDW )=1835.958 E(ELEC)=-26656.344 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=57.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-20976.074 grad(E)=0.403 E(BOND)=657.947 E(ANGL)=243.761 | | E(DIHE)=2827.134 E(IMPR)=54.015 E(VDW )=1836.586 E(ELEC)=-26656.989 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=57.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20976.100 grad(E)=0.483 E(BOND)=657.883 E(ANGL)=243.745 | | E(DIHE)=2827.129 E(IMPR)=54.063 E(VDW )=1836.753 E(ELEC)=-26657.158 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=57.137 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20976.623 grad(E)=0.382 E(BOND)=657.884 E(ANGL)=243.576 | | E(DIHE)=2827.115 E(IMPR)=54.065 E(VDW )=1837.239 E(ELEC)=-26658.044 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=57.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-20976.709 grad(E)=0.539 E(BOND)=657.937 E(ANGL)=243.511 | | E(DIHE)=2827.108 E(IMPR)=54.195 E(VDW )=1837.535 E(ELEC)=-26658.572 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20977.204 grad(E)=0.617 E(BOND)=658.480 E(ANGL)=243.488 | | E(DIHE)=2827.015 E(IMPR)=54.431 E(VDW )=1838.288 E(ELEC)=-26660.540 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=57.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-20977.222 grad(E)=0.514 E(BOND)=658.376 E(ANGL)=243.478 | | E(DIHE)=2827.029 E(IMPR)=54.335 E(VDW )=1838.169 E(ELEC)=-26660.233 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=57.243 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20977.781 grad(E)=0.399 E(BOND)=658.961 E(ANGL)=243.671 | | E(DIHE)=2827.001 E(IMPR)=54.299 E(VDW )=1838.711 E(ELEC)=-26662.040 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=57.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.806 grad(E)=0.484 E(BOND)=659.143 E(ANGL)=243.739 | | E(DIHE)=2826.994 E(IMPR)=54.357 E(VDW )=1838.855 E(ELEC)=-26662.509 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=57.268 | | E(COUP)=0.000 E(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 =-20978.342 grad(E)=0.520 E(BOND)=659.486 E(ANGL)=243.801 | | E(DIHE)=2826.983 E(IMPR)=54.364 E(VDW )=1839.384 E(ELEC)=-26663.944 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=57.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-20978.342 grad(E)=0.534 E(BOND)=659.498 E(ANGL)=243.805 | | E(DIHE)=2826.983 E(IMPR)=54.372 E(VDW )=1839.399 E(ELEC)=-26663.982 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=57.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20978.868 grad(E)=0.470 E(BOND)=659.731 E(ANGL)=243.749 | | E(DIHE)=2826.997 E(IMPR)=54.242 E(VDW )=1839.802 E(ELEC)=-26664.966 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=57.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20978.868 grad(E)=0.461 E(BOND)=659.725 E(ANGL)=243.749 | | E(DIHE)=2826.997 E(IMPR)=54.239 E(VDW )=1839.795 E(ELEC)=-26664.948 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=57.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-20979.397 grad(E)=0.378 E(BOND)=659.818 E(ANGL)=243.565 | | E(DIHE)=2827.028 E(IMPR)=54.244 E(VDW )=1840.026 E(ELEC)=-26665.654 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=57.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-20979.469 grad(E)=0.524 E(BOND)=659.931 E(ANGL)=243.505 | | E(DIHE)=2827.046 E(IMPR)=54.342 E(VDW )=1840.154 E(ELEC)=-26666.028 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=57.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-20979.739 grad(E)=0.840 E(BOND)=660.043 E(ANGL)=243.444 | | E(DIHE)=2827.142 E(IMPR)=54.659 E(VDW )=1840.578 E(ELEC)=-26667.140 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=57.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-20979.857 grad(E)=0.508 E(BOND)=659.971 E(ANGL)=243.445 | | E(DIHE)=2827.107 E(IMPR)=54.392 E(VDW )=1840.424 E(ELEC)=-26666.747 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=57.153 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20980.353 grad(E)=0.334 E(BOND)=659.900 E(ANGL)=243.534 | | E(DIHE)=2827.139 E(IMPR)=54.344 E(VDW )=1840.681 E(ELEC)=-26667.459 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=57.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20980.436 grad(E)=0.437 E(BOND)=659.916 E(ANGL)=243.631 | | E(DIHE)=2827.160 E(IMPR)=54.419 E(VDW )=1840.842 E(ELEC)=-26667.890 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=57.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-20980.974 grad(E)=0.361 E(BOND)=659.526 E(ANGL)=243.698 | | E(DIHE)=2827.122 E(IMPR)=54.378 E(VDW )=1841.052 E(ELEC)=-26668.253 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=57.148 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-20981.008 grad(E)=0.457 E(BOND)=659.439 E(ANGL)=243.745 | | E(DIHE)=2827.110 E(IMPR)=54.432 E(VDW )=1841.123 E(ELEC)=-26668.369 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=57.153 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-20981.354 grad(E)=0.741 E(BOND)=658.721 E(ANGL)=243.626 | | E(DIHE)=2827.150 E(IMPR)=54.451 E(VDW )=1841.339 E(ELEC)=-26668.222 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=57.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-20981.418 grad(E)=0.515 E(BOND)=658.893 E(ANGL)=243.639 | | E(DIHE)=2827.138 E(IMPR)=54.342 E(VDW )=1841.276 E(ELEC)=-26668.265 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=57.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20981.848 grad(E)=0.398 E(BOND)=658.464 E(ANGL)=243.512 | | E(DIHE)=2827.146 E(IMPR)=54.146 E(VDW )=1841.461 E(ELEC)=-26668.184 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=57.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.849 grad(E)=0.418 E(BOND)=658.447 E(ANGL)=243.509 | | E(DIHE)=2827.146 E(IMPR)=54.148 E(VDW )=1841.471 E(ELEC)=-26668.180 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=57.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20982.249 grad(E)=0.331 E(BOND)=658.382 E(ANGL)=243.427 | | E(DIHE)=2827.130 E(IMPR)=54.068 E(VDW )=1841.653 E(ELEC)=-26668.540 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-20982.330 grad(E)=0.480 E(BOND)=658.392 E(ANGL)=243.406 | | E(DIHE)=2827.120 E(IMPR)=54.108 E(VDW )=1841.783 E(ELEC)=-26668.788 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20982.604 grad(E)=0.688 E(BOND)=658.825 E(ANGL)=243.379 | | E(DIHE)=2827.102 E(IMPR)=54.274 E(VDW )=1842.066 E(ELEC)=-26669.952 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=57.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-20982.666 grad(E)=0.460 E(BOND)=658.673 E(ANGL)=243.372 | | E(DIHE)=2827.107 E(IMPR)=54.121 E(VDW )=1841.979 E(ELEC)=-26669.603 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=57.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-20983.101 grad(E)=0.309 E(BOND)=658.987 E(ANGL)=243.314 | | E(DIHE)=2827.063 E(IMPR)=54.088 E(VDW )=1842.103 E(ELEC)=-26670.367 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=57.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.183 grad(E)=0.414 E(BOND)=659.255 E(ANGL)=243.317 | | E(DIHE)=2827.036 E(IMPR)=54.157 E(VDW )=1842.188 E(ELEC)=-26670.868 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=57.313 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-20983.570 grad(E)=0.499 E(BOND)=659.434 E(ANGL)=243.148 | | E(DIHE)=2826.966 E(IMPR)=54.254 E(VDW )=1842.260 E(ELEC)=-26671.329 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=57.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-20983.572 grad(E)=0.467 E(BOND)=659.417 E(ANGL)=243.155 | | E(DIHE)=2826.971 E(IMPR)=54.232 E(VDW )=1842.255 E(ELEC)=-26671.300 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=57.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.020 grad(E)=0.344 E(BOND)=659.534 E(ANGL)=243.061 | | E(DIHE)=2826.945 E(IMPR)=54.153 E(VDW )=1842.332 E(ELEC)=-26671.710 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=57.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-20984.030 grad(E)=0.396 E(BOND)=659.572 E(ANGL)=243.056 | | E(DIHE)=2826.941 E(IMPR)=54.175 E(VDW )=1842.347 E(ELEC)=-26671.782 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=57.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.488 grad(E)=0.292 E(BOND)=659.829 E(ANGL)=243.094 | | E(DIHE)=2826.940 E(IMPR)=54.078 E(VDW )=1842.378 E(ELEC)=-26672.491 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=57.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.566 grad(E)=0.404 E(BOND)=660.059 E(ANGL)=243.164 | | E(DIHE)=2826.942 E(IMPR)=54.090 E(VDW )=1842.402 E(ELEC)=-26672.928 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=57.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-20984.774 grad(E)=0.793 E(BOND)=660.569 E(ANGL)=243.405 | | E(DIHE)=2826.979 E(IMPR)=54.259 E(VDW )=1842.340 E(ELEC)=-26673.998 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=57.193 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-20984.899 grad(E)=0.468 E(BOND)=660.336 E(ANGL)=243.289 | | E(DIHE)=2826.964 E(IMPR)=54.063 E(VDW )=1842.361 E(ELEC)=-26673.593 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=57.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20985.246 grad(E)=0.377 E(BOND)=660.399 E(ANGL)=243.325 | | E(DIHE)=2826.981 E(IMPR)=54.056 E(VDW )=1842.277 E(ELEC)=-26673.923 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=57.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-20985.247 grad(E)=0.394 E(BOND)=660.405 E(ANGL)=243.329 | | E(DIHE)=2826.982 E(IMPR)=54.065 E(VDW )=1842.273 E(ELEC)=-26673.939 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=57.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-20985.591 grad(E)=0.304 E(BOND)=660.077 E(ANGL)=243.250 | | E(DIHE)=2827.015 E(IMPR)=53.996 E(VDW )=1842.157 E(ELEC)=-26673.709 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=57.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-20985.656 grad(E)=0.430 E(BOND)=659.904 E(ANGL)=243.226 | | E(DIHE)=2827.038 E(IMPR)=54.035 E(VDW )=1842.084 E(ELEC)=-26673.555 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=57.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-20985.882 grad(E)=0.655 E(BOND)=659.364 E(ANGL)=243.233 | | E(DIHE)=2827.139 E(IMPR)=53.995 E(VDW )=1841.858 E(ELEC)=-26673.114 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=57.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-20985.939 grad(E)=0.435 E(BOND)=659.510 E(ANGL)=243.217 | | E(DIHE)=2827.108 E(IMPR)=53.920 E(VDW )=1841.926 E(ELEC)=-26673.251 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=57.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.293 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.303 E(NOE)= 4.586 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.956 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.246 E(NOE)= 3.022 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.293 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.303 E(NOE)= 4.586 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 3 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 3 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.725 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.942 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.956 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.246 E(NOE)= 3.022 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.609 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.237 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.344 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.639 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.189 E(NOE)= 1.791 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.194 E(NOE)= 1.873 ========== spectrum 1 restraint 128 ========== set-i-atoms 16 GLY HN set-j-atoms 65 LYS HA R= 3.266 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.156 E(NOE)= 1.211 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.622 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 141 ========== set-i-atoms 90 GLN HN set-j-atoms 90 GLN HB2 R= 3.681 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.166 E(NOE)= 1.375 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.518 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.193 E(NOE)= 1.869 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.722 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.172 E(NOE)= 1.478 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 1.994 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.293 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.303 E(NOE)= 4.586 ========== spectrum 1 restraint 262 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.761 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 263 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.274 ========== spectrum 1 restraint 282 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.215 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.175 E(NOE)= 1.528 ========== spectrum 1 restraint 297 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.683 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 338 ========== set-i-atoms 96 MET HG1 set-j-atoms 103 ILE HG11 R= 5.992 NOE= 0.00 (- 0.00/+ 5.89) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.591 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.507 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.863 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.163 E(NOE)= 1.330 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.625 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.145 E(NOE)= 1.053 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.996 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.518 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.158 E(NOE)= 1.243 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.182 E(NOE)= 1.655 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.890 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.256 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.176 E(NOE)= 1.546 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 39 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 39 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.280338E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.629 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.628973 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.278 1.329 -0.051 0.647 250.000 ( 21 N | 21 CA ) 1.405 1.458 -0.053 0.689 250.000 ( 31 N | 31 CA ) 1.405 1.458 -0.053 0.701 250.000 ( 39 C | 40 N ) 1.279 1.329 -0.050 0.627 250.000 ( 74 CB | 74 CG ) 1.459 1.520 -0.061 0.937 250.000 ( 95 C | 96 N ) 1.278 1.329 -0.051 0.640 250.000 ( 97 N | 97 CA ) 1.407 1.458 -0.051 0.655 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185291E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 103.008 108.051 -5.043 0.387 50.000 ( 3 HA | 3 CA | 3 C ) 103.611 108.991 -5.380 0.441 50.000 ( 15 N | 15 CA | 15 C ) 105.726 111.140 -5.414 2.232 250.000 ( 30 HN | 30 N | 30 CA ) 114.032 119.237 -5.205 0.413 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.243 109.283 -5.040 0.387 50.000 ( 31 HN | 31 N | 31 CA ) 113.419 119.237 -5.818 0.515 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.955 109.283 -6.328 0.610 50.000 ( 30 C | 31 N | 31 HN ) 125.894 119.249 6.645 0.672 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.237 108.693 5.544 0.468 50.000 ( 40 N | 40 CA | 40 HA ) 102.839 108.051 -5.212 0.414 50.000 ( 74 N | 74 CA | 74 HA ) 116.047 108.051 7.996 0.974 50.000 ( 74 CD | 74 CE | 74 HE1 ) 96.761 108.724 -11.963 2.180 50.000 ( 97 HN | 97 N | 97 CA ) 113.412 119.237 -5.825 0.517 50.000 ( 100 N | 100 CA | 100 HA ) 101.370 108.051 -6.681 0.680 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.783 109.283 -6.501 0.644 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.368 109.283 -6.915 0.728 50.000 ( 123 HN | 123 N | 123 CA ) 112.569 119.237 -6.668 0.677 50.000 ( 122 C | 123 N | 123 HN ) 126.031 119.249 6.782 0.701 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.086 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08609 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -174.149 180.000 -5.851 1.043 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -170.137 180.000 -9.863 2.963 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.992 180.000 -7.008 1.496 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.999 180.000 5.001 0.762 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.966 180.000 -7.034 1.507 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 172.930 180.000 7.070 1.523 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.259 180.000 5.741 1.004 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -173.942 180.000 -6.058 1.118 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.747 180.000 5.253 0.840 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.050 180.000 5.950 1.079 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.524 180.000 -5.476 0.913 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 173.848 180.000 6.152 1.153 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) 174.110 180.000 5.890 1.057 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.138 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13769 (real) X-PLOR> evaluate ($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 5752 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5752 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 199723 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4538.719 grad(E)=2.601 E(BOND)=56.789 E(ANGL)=194.928 | | E(DIHE)=565.422 E(IMPR)=53.920 E(VDW )=-529.434 E(ELEC)=-4941.976 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=57.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5752 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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= 5752 current= 0 HEAP: maximum use= 2673299 current use= 822672 X-PLOR: total CPU time= 1069.6900 s X-PLOR: entry time at 01:13:50 11-Sep-04 X-PLOR: exit time at 01:31:41 11-Sep-04