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: 23-Mar-05 23:05:08 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/bc019267/9valid/c108a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS file par_zinc.pro version 0.4 date 19-mar-97 REMARKS Geometric energy function parameters for zinc finger (also finger2) REMARKS Author: Jurgen F. Doreleijers, RUU REMARKS rev 0.2 angles CRH NR ZN 120 -> 126 REMARKS rev 0.3 NONBonded ZN REMARKS rev 0.4 included parameters for ND1 coordination REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and REMARKS introduced variables for the force constants. REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like REMARKS Clarke and Yuan, Proteins 23 (2): 256-263. REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29 REMARKS (40):9324-9334. (B. Lytle) REMARKS DATE:23-Mar-05 23:03:00 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/bc019267/9valid/c108a/analyzed_input/analyzed_9.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8030.52 COOR>REMARK E-NOE_restraints: 18.4299 COOR>REMARK E-CDIH_restraints: 0.988981 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.155955E-02 COOR>REMARK RMS-CDIH_restraints: 0.59405 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 2 11 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:23-Mar-05 23:01:58 created by user: COOR>ATOM 1 HA ASP 1 1.403 -0.233 -2.058 1.00 0.00 COOR>ATOM 2 CB ASP 1 2.725 1.361 -1.497 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 21:20:30 $ X-PLOR>!$RCSfile: waterrefine9.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 74.783000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.528000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 50.353000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.559000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.826000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.506000 X-PLOR>evaluate ($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= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1045(MAXA= 36000) NBOND= 1059(MAXB= 36000) NTHETA= 1910(MAXT= 36000) NGRP= 71(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1693(MAXA= 36000) NBOND= 1491(MAXB= 36000) NTHETA= 2126(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1240(MAXA= 36000) NBOND= 1189(MAXB= 36000) NTHETA= 1975(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1888(MAXA= 36000) NBOND= 1621(MAXB= 36000) NTHETA= 2191(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1258(MAXA= 36000) NBOND= 1201(MAXB= 36000) NTHETA= 1981(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1906(MAXA= 36000) NBOND= 1633(MAXB= 36000) NTHETA= 2197(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1288(MAXA= 36000) NBOND= 1221(MAXB= 36000) NTHETA= 1991(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1936(MAXA= 36000) NBOND= 1653(MAXB= 36000) NTHETA= 2207(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1540(MAXA= 36000) NBOND= 1389(MAXB= 36000) NTHETA= 2075(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2188(MAXA= 36000) NBOND= 1821(MAXB= 36000) NTHETA= 2291(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1567(MAXA= 36000) NBOND= 1407(MAXB= 36000) NTHETA= 2084(MAXT= 36000) NGRP= 245(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2215(MAXA= 36000) NBOND= 1839(MAXB= 36000) NTHETA= 2300(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1600(MAXA= 36000) NBOND= 1429(MAXB= 36000) NTHETA= 2095(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1615(MAXA= 36000) NBOND= 1439(MAXB= 36000) NTHETA= 2100(MAXT= 36000) NGRP= 261(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2263(MAXA= 36000) NBOND= 1871(MAXB= 36000) NTHETA= 2316(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1783(MAXA= 36000) NBOND= 1551(MAXB= 36000) NTHETA= 2156(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2431(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 2372(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1801(MAXA= 36000) NBOND= 1563(MAXB= 36000) NTHETA= 2162(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2449(MAXA= 36000) NBOND= 1995(MAXB= 36000) NTHETA= 2378(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1987(MAXA= 36000) NBOND= 1687(MAXB= 36000) NTHETA= 2224(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2635(MAXA= 36000) NBOND= 2119(MAXB= 36000) NTHETA= 2440(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2167(MAXA= 36000) NBOND= 1807(MAXB= 36000) NTHETA= 2284(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 2500(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2245(MAXA= 36000) NBOND= 1859(MAXB= 36000) NTHETA= 2310(MAXT= 36000) NGRP= 471(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2893(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 687(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2350(MAXA= 36000) NBOND= 1929(MAXB= 36000) NTHETA= 2345(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2998(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 2561(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 2434(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 2650(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 2660(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 2660(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 2450(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3313(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 2666(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2668(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 2451(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 2667(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2668(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 2451(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 2667(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2764(MAXA= 36000) NBOND= 2205(MAXB= 36000) NTHETA= 2483(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3412(MAXA= 36000) NBOND= 2637(MAXB= 36000) NTHETA= 2699(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2923(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 2536(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 2752(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2923(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 2536(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 2752(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 2573(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 2789(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3247(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 2644(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3895(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 2860(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 2687(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 2903(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 2687(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 2903(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3493(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 2726(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4141(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 2730(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 2749(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 2965(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 2837(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3053(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 2861(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 2934(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4174(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 2953(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4822(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4174(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 2953(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4822(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3263(MAXB= 36000) NTHETA= 3012(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4999(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5095(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4447 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/lytle/bc019267/9valid/c108a/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520 %NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520 %NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350 %NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 167 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 169 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 %NOE-ERR: problem at 170 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 43 and name HG1 ) 0.000 0.000 5.280 %NOE-ERR: problem at 171 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 11 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 19 and name HG ) (resid 20 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HD2 ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 45 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 46 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HA ) (resid 8 and name HD2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HA ) (resid 8 and name HD1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HA2 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 45 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HA ) (resid 45 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HA ) (resid 40 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HG ) (resid 29 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HA ) (resid 26 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 44 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 44 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 19 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 4 and name HB# ) (resid 5 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB1 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD22 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD21 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB1 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 18 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HD# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 26 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HD1# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 20 and name HB# ) (resid 40 and name HE1 ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB2 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 54 and name HA ) (resid 57 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 6 and name HE# ) (resid 15 and name HD1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HE# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB2 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 11 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 22 and name HB# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 15 and name HD2# ) (resid 16 and name HN ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HN ) (resid 4 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 60 and name HN ) (resid 60 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 53 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HN ) (resid 1 and name HB2 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.170 %NOE-ERR: problem at 286 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HN ) (resid 5 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 58 and name HN ) (resid 58 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HN ) (resid 39 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 2 and name HB1 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 3 and name HN ) (resid 3 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 22 and name HN ) (resid 22 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HB ) (resid 34 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 13 and name HA1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 49 and name HN ) (resid 49 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HB2 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 20 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 24 and name HN ) (resid 24 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HA ) (resid 27 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HB1 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HB2 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HN ) (resid 1 and name HB1 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.420 %NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 13 and name HA2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 30 and name HD22 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HG ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 26 and name HG12 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 6 and name HD# ) (resid 7 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 44 and name HG ) (resid 45 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 44 and name HN ) (resid 44 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 24 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HD2 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HG2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 30 and name HD21 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HB ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HG1 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HD2# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 35 and name HD# ) (resid 40 and name HE1 ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HZ ) (resid 34 and name HE1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB3 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 6.340 %NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB1 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 31 and name HG ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 4 and name HA ) (resid 6 and name HD# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 4 and name HA ) (resid 6 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 35 and name HE# ) (resid 40 and name HE1 ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 31 and name HG ) (resid 35 and name HE# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 4 and name HA ) (resid 6 and name HZ ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 31 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 31 and name HG ) 0.000 0.000 5.890 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HG ) (resid 35 and name HD# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HD# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD2 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 16 and name HD2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HA1 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HG ) (resid 35 and name HZ ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HA ) (resid 25 and name HD# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD1# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HZ ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HD2 ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HE# ) 0.000 0.000 6.580 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 52 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HD# ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 52 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 7.680 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 18 and name CB ) (resid 21 and name ZN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name SG ) (resid 21 and name ZN ) 0.000 0.000 2.300 %NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 34 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 1 and name HA ) (resid 2 and name HG# ) 0.000 0.000 5.140 %NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 1 and name HB# ) (resid 4 and name HB# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 2 and name HD# ) (resid 3 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 5 and name HN ) (resid 5 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 5 and name HA ) (resid 5 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 6 and name HA ) (resid 6 and name HB# ) 0.000 0.000 2.780 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 7 and name HN ) (resid 13 and name HA# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB# ) (resid 10 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB# ) (resid 10 and name HG ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 7 and name HB# ) (resid 10 and name HD2# ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB# ) (resid 10 and name HG ) 0.000 0.000 2.660 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD# ) 0.000 0.000 6.410 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 12 and name HA# ) (resid 16 and name HD2 ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB# ) (resid 31 and name HG ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 16 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD# ) (resid 19 and name HD# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 %NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110 %NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980 %NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060 %NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440 %NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HG# ) 0.000 0.000 5.460 %NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 %NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530 %NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810 %NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330 SELRPN: 3 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 3 atoms have been selected out of 4447 NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 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/lytle/bc019267/9valid/c108a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4447 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4447 force-constant= 1 -30 11 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3405 atoms have been selected out of 4447 SELRPN: 3405 atoms have been selected out of 4447 SELRPN: 3405 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1042 atoms have been selected out of 4447 SELRPN: 1042 atoms have been selected out of 4447 SELRPN: 1042 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1042 atoms have been selected out of 4447 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10215 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9220 exclusions, 2702 interactions(1-4) and 6518 GB exclusions NBONDS: found 390747 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8145.169 grad(E)=19.007 E(BOND)=363.189 E(ANGL)=257.191 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1198.093 E(ELEC)=-10550.264 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8233.443 grad(E)=17.965 E(BOND)=367.937 E(ANGL)=263.880 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1189.661 E(ELEC)=-10641.544 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8359.315 grad(E)=17.574 E(BOND)=452.032 E(ANGL)=381.403 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1163.210 E(ELEC)=-10942.582 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8515.669 grad(E)=16.779 E(BOND)=571.327 E(ANGL)=308.499 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1142.374 E(ELEC)=-11124.490 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8581.271 grad(E)=16.994 E(BOND)=787.286 E(ANGL)=265.221 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1119.962 E(ELEC)=-11340.362 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8791.142 grad(E)=16.735 E(BOND)=825.627 E(ANGL)=267.014 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1122.302 E(ELEC)=-11592.708 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8932.593 grad(E)=17.946 E(BOND)=1113.907 E(ANGL)=284.854 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1140.441 E(ELEC)=-12058.416 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9310.858 grad(E)=19.550 E(BOND)=984.090 E(ANGL)=332.774 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1181.531 E(ELEC)=-12395.874 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-9313.124 grad(E)=20.058 E(BOND)=984.208 E(ANGL)=352.169 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1187.523 E(ELEC)=-12423.646 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9673.065 grad(E)=19.030 E(BOND)=998.272 E(ANGL)=358.563 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1240.268 E(ELEC)=-12856.790 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9684.344 grad(E)=18.308 E(BOND)=976.444 E(ANGL)=320.600 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1228.503 E(ELEC)=-12796.514 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9836.612 grad(E)=17.154 E(BOND)=753.100 E(ANGL)=296.482 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1210.599 E(ELEC)=-12683.415 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9839.535 grad(E)=16.870 E(BOND)=772.829 E(ANGL)=285.608 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1212.528 E(ELEC)=-12697.122 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9907.711 grad(E)=16.495 E(BOND)=682.018 E(ANGL)=268.795 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1208.773 E(ELEC)=-12653.920 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9926.142 grad(E)=16.730 E(BOND)=626.576 E(ANGL)=271.656 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1205.969 E(ELEC)=-12616.965 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9976.467 grad(E)=16.940 E(BOND)=561.598 E(ANGL)=344.943 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1193.063 E(ELEC)=-12662.692 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9980.325 grad(E)=16.643 E(BOND)=572.720 E(ANGL)=317.854 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1195.551 E(ELEC)=-12653.072 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10054.559 grad(E)=16.535 E(BOND)=528.061 E(ANGL)=314.468 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1191.389 E(ELEC)=-12675.099 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10138.683 grad(E)=17.159 E(BOND)=503.097 E(ANGL)=313.953 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1189.488 E(ELEC)=-12731.844 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10350.275 grad(E)=17.170 E(BOND)=602.915 E(ANGL)=289.925 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1168.289 E(ELEC)=-12998.026 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-10375.218 grad(E)=17.882 E(BOND)=690.645 E(ANGL)=310.448 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1166.270 E(ELEC)=-13129.203 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391102 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10341.610 grad(E)=19.276 E(BOND)=1131.432 E(ANGL)=377.480 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1148.016 E(ELEC)=-13585.160 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10486.494 grad(E)=16.539 E(BOND)=844.848 E(ANGL)=273.404 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1152.612 E(ELEC)=-13343.980 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10521.877 grad(E)=16.403 E(BOND)=782.546 E(ANGL)=270.345 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1150.068 E(ELEC)=-13311.458 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10546.533 grad(E)=16.689 E(BOND)=700.040 E(ANGL)=274.936 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1145.963 E(ELEC)=-13254.095 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10596.647 grad(E)=16.652 E(BOND)=622.058 E(ANGL)=311.184 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1149.151 E(ELEC)=-13265.663 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10598.145 grad(E)=16.517 E(BOND)=631.011 E(ANGL)=299.582 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1148.572 E(ELEC)=-13263.933 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10654.189 grad(E)=16.433 E(BOND)=581.883 E(ANGL)=306.127 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1158.139 E(ELEC)=-13286.961 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-10718.861 grad(E)=16.959 E(BOND)=516.399 E(ANGL)=338.473 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1190.447 E(ELEC)=-13350.802 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10853.649 grad(E)=16.913 E(BOND)=615.525 E(ANGL)=286.314 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1237.578 E(ELEC)=-13579.689 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10853.786 grad(E)=16.962 E(BOND)=620.941 E(ANGL)=286.593 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1239.566 E(ELEC)=-13587.508 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-10899.464 grad(E)=18.169 E(BOND)=665.160 E(ANGL)=338.864 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1265.817 E(ELEC)=-13755.929 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0003 ----------------------- | Etotal =-10928.769 grad(E)=16.885 E(BOND)=630.111 E(ANGL)=290.287 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1254.206 E(ELEC)=-13689.995 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10981.756 grad(E)=16.710 E(BOND)=729.948 E(ANGL)=306.391 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1263.422 E(ELEC)=-13868.139 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10984.352 grad(E)=16.524 E(BOND)=707.014 E(ANGL)=296.984 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1261.497 E(ELEC)=-13836.469 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11021.469 grad(E)=16.393 E(BOND)=724.324 E(ANGL)=280.992 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1270.885 E(ELEC)=-13884.293 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11030.495 grad(E)=16.617 E(BOND)=743.258 E(ANGL)=282.292 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1279.420 E(ELEC)=-13922.088 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11100.015 grad(E)=16.403 E(BOND)=719.583 E(ANGL)=278.700 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1295.483 E(ELEC)=-13980.402 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11125.515 grad(E)=16.514 E(BOND)=732.893 E(ANGL)=279.524 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1317.121 E(ELEC)=-14041.675 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391727 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-11182.197 grad(E)=16.809 E(BOND)=631.785 E(ANGL)=331.762 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1335.222 E(ELEC)=-14067.588 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4447 X-PLOR> vector do (refx=x) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4447 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13341 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9220 exclusions, 2702 interactions(1-4) and 6518 GB exclusions NBONDS: found 391727 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 =-11182.197 grad(E)=16.809 E(BOND)=631.785 E(ANGL)=331.762 | | E(DIHE)=503.812 E(IMPR)=63.391 E(VDW )=1335.222 E(ELEC)=-14067.588 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11198.830 grad(E)=16.458 E(BOND)=618.049 E(ANGL)=329.489 | | E(DIHE)=503.764 E(IMPR)=63.340 E(VDW )=1333.981 E(ELEC)=-14066.809 | | E(HARM)=0.001 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=18.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11332.720 grad(E)=13.376 E(BOND)=508.648 E(ANGL)=310.372 | | E(DIHE)=503.332 E(IMPR)=62.920 E(VDW )=1322.961 E(ELEC)=-14059.803 | | E(HARM)=0.050 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=17.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11584.880 grad(E)=6.991 E(BOND)=328.456 E(ANGL)=256.391 | | E(DIHE)=501.558 E(IMPR)=61.877 E(VDW )=1279.383 E(ELEC)=-14030.399 | | E(HARM)=1.154 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=16.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11688.612 grad(E)=4.515 E(BOND)=293.544 E(ANGL)=249.843 | | E(DIHE)=500.711 E(IMPR)=58.374 E(VDW )=1241.963 E(ELEC)=-14049.546 | | E(HARM)=1.611 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=14.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11721.080 grad(E)=5.884 E(BOND)=316.158 E(ANGL)=249.719 | | E(DIHE)=499.902 E(IMPR)=55.561 E(VDW )=1209.497 E(ELEC)=-14067.822 | | E(HARM)=2.501 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=12.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11851.518 grad(E)=4.383 E(BOND)=351.307 E(ANGL)=224.822 | | E(DIHE)=497.697 E(IMPR)=62.827 E(VDW )=1142.198 E(ELEC)=-14146.105 | | E(HARM)=5.147 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11870.535 grad(E)=6.134 E(BOND)=403.482 E(ANGL)=223.510 | | E(DIHE)=496.491 E(IMPR)=67.361 E(VDW )=1111.303 E(ELEC)=-14189.574 | | E(HARM)=7.480 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=8.401 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11988.452 grad(E)=6.165 E(BOND)=425.126 E(ANGL)=196.878 | | E(DIHE)=491.915 E(IMPR)=79.356 E(VDW )=1028.404 E(ELEC)=-14235.804 | | E(HARM)=18.722 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=5.200 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11994.427 grad(E)=5.008 E(BOND)=403.177 E(ANGL)=196.165 | | E(DIHE)=492.711 E(IMPR)=77.036 E(VDW )=1040.667 E(ELEC)=-14227.562 | | E(HARM)=16.190 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=5.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12055.405 grad(E)=5.316 E(BOND)=373.401 E(ANGL)=191.238 | | E(DIHE)=490.536 E(IMPR)=79.616 E(VDW )=1014.267 E(ELEC)=-14233.854 | | E(HARM)=23.163 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=4.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12056.334 grad(E)=4.856 E(BOND)=370.780 E(ANGL)=190.582 | | E(DIHE)=490.767 E(IMPR)=79.276 E(VDW )=1016.850 E(ELEC)=-14233.190 | | E(HARM)=22.286 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12116.760 grad(E)=4.224 E(BOND)=332.461 E(ANGL)=183.833 | | E(DIHE)=488.887 E(IMPR)=82.367 E(VDW )=998.080 E(ELEC)=-14236.726 | | E(HARM)=28.832 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=4.736 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12116.794 grad(E)=4.123 E(BOND)=332.117 E(ANGL)=183.854 | | E(DIHE)=488.930 E(IMPR)=82.280 E(VDW )=998.488 E(ELEC)=-14236.646 | | E(HARM)=28.663 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=4.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 391832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12171.731 grad(E)=2.800 E(BOND)=304.219 E(ANGL)=184.275 | | E(DIHE)=487.252 E(IMPR)=83.811 E(VDW )=980.162 E(ELEC)=-14253.162 | | E(HARM)=36.621 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12175.202 grad(E)=3.481 E(BOND)=306.186 E(ANGL)=186.563 | | E(DIHE)=486.718 E(IMPR)=84.417 E(VDW )=974.768 E(ELEC)=-14258.424 | | E(HARM)=39.529 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12225.384 grad(E)=2.921 E(BOND)=297.727 E(ANGL)=185.445 | | E(DIHE)=484.844 E(IMPR)=89.752 E(VDW )=956.185 E(ELEC)=-14294.179 | | E(HARM)=49.689 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12227.680 grad(E)=3.560 E(BOND)=303.346 E(ANGL)=187.341 | | E(DIHE)=484.352 E(IMPR)=91.267 E(VDW )=951.668 E(ELEC)=-14303.604 | | E(HARM)=52.709 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12274.420 grad(E)=4.035 E(BOND)=327.748 E(ANGL)=182.606 | | E(DIHE)=482.325 E(IMPR)=93.159 E(VDW )=932.601 E(ELEC)=-14364.774 | | E(HARM)=66.299 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=5.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12274.919 grad(E)=3.648 E(BOND)=321.757 E(ANGL)=182.300 | | E(DIHE)=482.511 E(IMPR)=92.897 E(VDW )=934.239 E(ELEC)=-14359.090 | | E(HARM)=64.905 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=5.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12328.448 grad(E)=2.786 E(BOND)=340.512 E(ANGL)=176.726 | | E(DIHE)=481.302 E(IMPR)=93.669 E(VDW )=929.182 E(ELEC)=-14430.706 | | E(HARM)=74.417 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12329.414 grad(E)=3.167 E(BOND)=348.350 E(ANGL)=177.550 | | E(DIHE)=481.125 E(IMPR)=93.922 E(VDW )=928.602 E(ELEC)=-14441.703 | | E(HARM)=76.079 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-12367.904 grad(E)=3.321 E(BOND)=356.743 E(ANGL)=176.563 | | E(DIHE)=480.113 E(IMPR)=92.963 E(VDW )=933.272 E(ELEC)=-14502.366 | | E(HARM)=86.408 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=7.708 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12368.139 grad(E)=3.068 E(BOND)=353.743 E(ANGL)=176.200 | | E(DIHE)=480.184 E(IMPR)=93.002 E(VDW )=932.873 E(ELEC)=-14497.983 | | E(HARM)=85.590 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=7.574 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12405.101 grad(E)=3.111 E(BOND)=349.895 E(ANGL)=167.015 | | E(DIHE)=479.412 E(IMPR)=91.845 E(VDW )=939.283 E(ELEC)=-14536.332 | | E(HARM)=94.243 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=8.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12405.123 grad(E)=3.188 E(BOND)=350.494 E(ANGL)=166.935 | | E(DIHE)=479.393 E(IMPR)=91.823 E(VDW )=939.465 E(ELEC)=-14537.293 | | E(HARM)=94.483 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=8.907 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12453.831 grad(E)=2.587 E(BOND)=339.689 E(ANGL)=158.122 | | E(DIHE)=478.938 E(IMPR)=88.590 E(VDW )=945.761 E(ELEC)=-14577.026 | | E(HARM)=101.903 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=9.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-12459.344 grad(E)=3.465 E(BOND)=346.140 E(ANGL)=157.981 | | E(DIHE)=478.735 E(IMPR)=87.341 E(VDW )=949.462 E(ELEC)=-14595.681 | | E(HARM)=106.037 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=10.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-12479.566 grad(E)=4.943 E(BOND)=362.235 E(ANGL)=169.363 | | E(DIHE)=477.988 E(IMPR)=81.399 E(VDW )=959.543 E(ELEC)=-14663.520 | | E(HARM)=122.097 E(CDIH)=0.197 E(NCS )=0.000 E(NOE )=11.132 | | 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= 30 ------ stepsize= -0.0003 ----------------------- | Etotal =-12492.693 grad(E)=2.751 E(BOND)=340.055 E(ANGL)=161.366 | | E(DIHE)=478.266 E(IMPR)=83.480 E(VDW )=955.157 E(ELEC)=-14637.365 | | E(HARM)=115.402 E(CDIH)=0.219 E(NCS )=0.000 E(NOE )=10.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-12522.506 grad(E)=2.057 E(BOND)=324.997 E(ANGL)=161.221 | | E(DIHE)=477.344 E(IMPR)=83.042 E(VDW )=957.863 E(ELEC)=-14661.773 | | E(HARM)=124.211 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=10.476 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12528.480 grad(E)=2.893 E(BOND)=325.765 E(ANGL)=163.474 | | E(DIHE)=476.711 E(IMPR)=82.893 E(VDW )=960.083 E(ELEC)=-14678.691 | | E(HARM)=130.768 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=10.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12563.726 grad(E)=3.275 E(BOND)=322.658 E(ANGL)=164.939 | | E(DIHE)=474.964 E(IMPR)=82.594 E(VDW )=966.132 E(ELEC)=-14732.083 | | E(HARM)=147.115 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=9.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12563.732 grad(E)=3.232 E(BOND)=322.343 E(ANGL)=164.847 | | E(DIHE)=474.987 E(IMPR)=82.592 E(VDW )=966.042 E(ELEC)=-14731.390 | | E(HARM)=146.888 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=9.493 | | 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 392190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12602.000 grad(E)=2.556 E(BOND)=330.448 E(ANGL)=168.386 | | E(DIHE)=472.980 E(IMPR)=83.689 E(VDW )=973.104 E(ELEC)=-14802.289 | | E(HARM)=162.827 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12602.288 grad(E)=2.774 E(BOND)=333.647 E(ANGL)=169.357 | | E(DIHE)=472.791 E(IMPR)=83.844 E(VDW )=973.859 E(ELEC)=-14809.020 | | E(HARM)=164.453 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=8.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12636.227 grad(E)=2.468 E(BOND)=344.171 E(ANGL)=170.747 | | E(DIHE)=470.827 E(IMPR)=83.654 E(VDW )=977.836 E(ELEC)=-14870.508 | | E(HARM)=178.973 E(CDIH)=0.259 E(NCS )=0.000 E(NOE )=7.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-12637.220 grad(E)=2.923 E(BOND)=350.811 E(ANGL)=171.966 | | E(DIHE)=470.431 E(IMPR)=83.687 E(VDW )=978.788 E(ELEC)=-14883.021 | | E(HARM)=182.114 E(CDIH)=0.252 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12666.243 grad(E)=3.139 E(BOND)=371.629 E(ANGL)=172.269 | | E(DIHE)=468.210 E(IMPR)=83.962 E(VDW )=986.832 E(ELEC)=-14957.655 | | E(HARM)=200.466 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12667.100 grad(E)=2.656 E(BOND)=364.699 E(ANGL)=171.412 | | E(DIHE)=468.521 E(IMPR)=83.873 E(VDW )=985.568 E(ELEC)=-14946.813 | | E(HARM)=197.652 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12864.752 grad(E)=2.725 E(BOND)=364.699 E(ANGL)=171.412 | | E(DIHE)=468.521 E(IMPR)=83.873 E(VDW )=985.568 E(ELEC)=-14946.813 | | E(HARM)=0.000 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12873.212 grad(E)=1.988 E(BOND)=356.344 E(ANGL)=170.411 | | E(DIHE)=468.411 E(IMPR)=83.634 E(VDW )=985.543 E(ELEC)=-14945.513 | | E(HARM)=0.007 E(CDIH)=0.247 E(NCS )=0.000 E(NOE )=7.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12880.986 grad(E)=2.039 E(BOND)=347.547 E(ANGL)=169.262 | | E(DIHE)=468.169 E(IMPR)=83.122 E(VDW )=985.516 E(ELEC)=-14942.594 | | E(HARM)=0.072 E(CDIH)=0.217 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12894.498 grad(E)=1.443 E(BOND)=334.939 E(ANGL)=165.282 | | E(DIHE)=467.918 E(IMPR)=83.049 E(VDW )=985.686 E(ELEC)=-14939.573 | | E(HARM)=0.174 E(CDIH)=0.195 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-12898.696 grad(E)=2.038 E(BOND)=329.900 E(ANGL)=162.858 | | E(DIHE)=467.686 E(IMPR)=83.051 E(VDW )=985.928 E(ELEC)=-14936.708 | | E(HARM)=0.361 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=8.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12918.916 grad(E)=2.088 E(BOND)=320.033 E(ANGL)=159.470 | | E(DIHE)=467.021 E(IMPR)=82.436 E(VDW )=984.840 E(ELEC)=-14942.640 | | E(HARM)=1.074 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=8.506 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12919.328 grad(E)=2.405 E(BOND)=320.432 E(ANGL)=159.598 | | E(DIHE)=466.916 E(IMPR)=82.382 E(VDW )=984.713 E(ELEC)=-14943.617 | | E(HARM)=1.246 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=8.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12942.571 grad(E)=2.078 E(BOND)=319.444 E(ANGL)=162.620 | | E(DIHE)=465.740 E(IMPR)=82.671 E(VDW )=982.506 E(ELEC)=-14968.170 | | E(HARM)=2.956 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12942.949 grad(E)=2.354 E(BOND)=321.279 E(ANGL)=163.814 | | E(DIHE)=465.578 E(IMPR)=82.778 E(VDW )=982.258 E(ELEC)=-14971.731 | | E(HARM)=3.286 E(CDIH)=0.360 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12966.402 grad(E)=2.086 E(BOND)=331.730 E(ANGL)=170.791 | | E(DIHE)=464.452 E(IMPR)=83.971 E(VDW )=982.837 E(ELEC)=-15016.836 | | E(HARM)=6.392 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=9.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12966.436 grad(E)=2.168 E(BOND)=332.792 E(ANGL)=171.265 | | E(DIHE)=464.409 E(IMPR)=84.032 E(VDW )=982.883 E(ELEC)=-15018.650 | | E(HARM)=6.545 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=10.010 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12984.249 grad(E)=2.585 E(BOND)=348.531 E(ANGL)=177.697 | | E(DIHE)=463.296 E(IMPR)=85.702 E(VDW )=987.342 E(ELEC)=-15067.600 | | E(HARM)=10.401 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=10.198 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12984.450 grad(E)=2.331 E(BOND)=345.547 E(ANGL)=176.787 | | E(DIHE)=463.399 E(IMPR)=85.532 E(VDW )=986.883 E(ELEC)=-15062.922 | | E(HARM)=9.981 E(CDIH)=0.170 E(NCS )=0.000 E(NOE )=10.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13006.737 grad(E)=1.974 E(BOND)=355.356 E(ANGL)=180.416 | | E(DIHE)=462.491 E(IMPR)=86.697 E(VDW )=991.503 E(ELEC)=-15107.710 | | E(HARM)=14.357 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13008.073 grad(E)=2.488 E(BOND)=362.693 E(ANGL)=182.517 | | E(DIHE)=462.214 E(IMPR)=87.092 E(VDW )=993.071 E(ELEC)=-15121.755 | | E(HARM)=15.952 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=9.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13037.401 grad(E)=2.211 E(BOND)=367.919 E(ANGL)=186.753 | | E(DIHE)=461.357 E(IMPR)=88.043 E(VDW )=998.568 E(ELEC)=-15172.756 | | E(HARM)=23.524 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=8.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13039.215 grad(E)=2.804 E(BOND)=374.840 E(ANGL)=189.711 | | E(DIHE)=461.094 E(IMPR)=88.418 E(VDW )=1000.510 E(ELEC)=-15189.105 | | E(HARM)=26.353 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13075.213 grad(E)=2.744 E(BOND)=370.357 E(ANGL)=196.961 | | E(DIHE)=460.042 E(IMPR)=89.070 E(VDW )=1007.622 E(ELEC)=-15247.292 | | E(HARM)=39.779 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=7.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13076.079 grad(E)=3.198 E(BOND)=373.626 E(ANGL)=199.318 | | E(DIHE)=459.856 E(IMPR)=89.251 E(VDW )=1009.058 E(ELEC)=-15257.956 | | E(HARM)=42.584 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=7.662 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13112.975 grad(E)=2.787 E(BOND)=356.399 E(ANGL)=208.960 | | E(DIHE)=458.617 E(IMPR)=89.622 E(VDW )=1020.502 E(ELEC)=-15317.790 | | E(HARM)=63.107 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13112.975 grad(E)=2.782 E(BOND)=356.381 E(ANGL)=208.935 | | E(DIHE)=458.619 E(IMPR)=89.621 E(VDW )=1020.481 E(ELEC)=-15317.688 | | E(HARM)=63.068 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13145.819 grad(E)=2.499 E(BOND)=339.083 E(ANGL)=206.937 | | E(DIHE)=457.863 E(IMPR)=88.804 E(VDW )=1032.698 E(ELEC)=-15359.364 | | E(HARM)=80.489 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13146.989 grad(E)=2.991 E(BOND)=339.977 E(ANGL)=207.453 | | E(DIHE)=457.694 E(IMPR)=88.665 E(VDW )=1035.624 E(ELEC)=-15368.997 | | E(HARM)=84.848 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=7.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13183.881 grad(E)=2.863 E(BOND)=336.401 E(ANGL)=202.012 | | E(DIHE)=456.752 E(IMPR)=86.407 E(VDW )=1053.461 E(ELEC)=-15436.517 | | E(HARM)=109.575 E(CDIH)=0.246 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13184.138 grad(E)=3.103 E(BOND)=338.323 E(ANGL)=202.071 | | E(DIHE)=456.669 E(IMPR)=86.221 E(VDW )=1055.160 E(ELEC)=-15442.710 | | E(HARM)=112.024 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13223.485 grad(E)=2.711 E(BOND)=346.621 E(ANGL)=192.929 | | E(DIHE)=455.841 E(IMPR)=83.645 E(VDW )=1073.658 E(ELEC)=-15526.810 | | E(HARM)=141.861 E(CDIH)=0.231 E(NCS )=0.000 E(NOE )=8.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13223.635 grad(E)=2.882 E(BOND)=348.866 E(ANGL)=192.840 | | E(DIHE)=455.789 E(IMPR)=83.497 E(VDW )=1074.952 E(ELEC)=-15532.409 | | E(HARM)=143.993 E(CDIH)=0.237 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13251.003 grad(E)=2.902 E(BOND)=373.260 E(ANGL)=188.042 | | E(DIHE)=454.988 E(IMPR)=81.071 E(VDW )=1089.512 E(ELEC)=-15621.300 | | E(HARM)=173.800 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=9.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13252.138 grad(E)=2.370 E(BOND)=364.856 E(ANGL)=187.930 | | E(DIHE)=455.119 E(IMPR)=81.431 E(VDW )=1086.947 E(ELEC)=-15606.422 | | E(HARM)=168.566 E(CDIH)=0.241 E(NCS )=0.000 E(NOE )=9.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13271.684 grad(E)=2.186 E(BOND)=376.924 E(ANGL)=183.852 | | E(DIHE)=454.753 E(IMPR)=79.914 E(VDW )=1095.129 E(ELEC)=-15657.423 | | E(HARM)=185.257 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13271.689 grad(E)=2.218 E(BOND)=377.334 E(ANGL)=183.833 | | E(DIHE)=454.747 E(IMPR)=79.893 E(VDW )=1095.258 E(ELEC)=-15658.193 | | E(HARM)=185.518 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=9.537 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13293.265 grad(E)=1.882 E(BOND)=374.231 E(ANGL)=179.604 | | E(DIHE)=454.081 E(IMPR)=78.592 E(VDW )=1103.754 E(ELEC)=-15693.467 | | E(HARM)=199.471 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=10.178 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-13294.772 grad(E)=2.411 E(BOND)=377.251 E(ANGL)=179.473 | | E(DIHE)=453.856 E(IMPR)=78.231 E(VDW )=1106.827 E(ELEC)=-15705.641 | | E(HARM)=204.501 E(CDIH)=0.279 E(NCS )=0.000 E(NOE )=10.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13313.262 grad(E)=2.386 E(BOND)=365.899 E(ANGL)=178.167 | | E(DIHE)=452.882 E(IMPR)=77.892 E(VDW )=1120.380 E(ELEC)=-15743.793 | | E(HARM)=223.507 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=11.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13314.043 grad(E)=1.948 E(BOND)=364.953 E(ANGL)=177.642 | | E(DIHE)=453.044 E(IMPR)=77.908 E(VDW )=1118.014 E(ELEC)=-15737.380 | | E(HARM)=220.192 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=11.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13329.332 grad(E)=1.722 E(BOND)=355.248 E(ANGL)=178.740 | | E(DIHE)=452.324 E(IMPR)=78.028 E(VDW )=1123.646 E(ELEC)=-15758.348 | | E(HARM)=229.393 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=11.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13330.102 grad(E)=2.133 E(BOND)=355.236 E(ANGL)=179.624 | | E(DIHE)=452.125 E(IMPR)=78.092 E(VDW )=1125.306 E(ELEC)=-15764.248 | | E(HARM)=232.073 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=11.361 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13348.133 grad(E)=1.870 E(BOND)=350.470 E(ANGL)=182.605 | | E(DIHE)=450.964 E(IMPR)=79.031 E(VDW )=1129.600 E(ELEC)=-15795.209 | | E(HARM)=242.968 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=11.048 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-13348.405 grad(E)=2.108 E(BOND)=351.429 E(ANGL)=183.458 | | E(DIHE)=450.808 E(IMPR)=79.179 E(VDW )=1130.256 E(ELEC)=-15799.526 | | E(HARM)=244.554 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=11.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13366.884 grad(E)=2.030 E(BOND)=358.046 E(ANGL)=187.203 | | E(DIHE)=449.697 E(IMPR)=80.253 E(VDW )=1132.483 E(ELEC)=-15841.202 | | E(HARM)=256.112 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=10.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4447 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4447 atoms have been selected out of 4447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51572 23.83144 -6.47544 velocity [A/ps] : -0.01925 0.01327 -0.01148 ang. mom. [amu A/ps] : 29019.72191 -28154.62243 -16441.64543 kin. ener. [Kcal/mol] : 0.18030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51572 23.83144 -6.47544 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)=-12312.406 E(kin)=1310.590 temperature=98.871 | | Etotal =-13622.996 grad(E)=2.132 E(BOND)=358.046 E(ANGL)=187.203 | | E(DIHE)=449.697 E(IMPR)=80.253 E(VDW )=1132.483 E(ELEC)=-15841.202 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=10.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11072.035 E(kin)=1146.980 temperature=86.528 | | Etotal =-12219.016 grad(E)=16.359 E(BOND)=793.591 E(ANGL)=418.132 | | E(DIHE)=447.403 E(IMPR)=87.962 E(VDW )=1095.353 E(ELEC)=-15512.233 | | E(HARM)=438.713 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=11.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11547.858 E(kin)=1125.575 temperature=84.913 | | Etotal =-12673.433 grad(E)=13.093 E(BOND)=609.657 E(ANGL)=357.768 | | E(DIHE)=448.304 E(IMPR)=83.939 E(VDW )=1165.677 E(ELEC)=-15685.846 | | E(HARM)=334.060 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=12.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=395.124 E(kin)=138.426 temperature=10.443 | | Etotal =329.976 grad(E)=2.453 E(BOND)=81.173 E(ANGL)=63.640 | | E(DIHE)=1.008 E(IMPR)=2.462 E(VDW )=38.497 E(ELEC)=123.489 | | E(HARM)=151.281 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11229.042 E(kin)=1325.969 temperature=100.031 | | Etotal =-12555.011 grad(E)=15.313 E(BOND)=594.736 E(ANGL)=431.653 | | E(DIHE)=443.682 E(IMPR)=85.987 E(VDW )=1208.723 E(ELEC)=-15746.325 | | E(HARM)=411.170 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=12.552 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11130.604 E(kin)=1358.376 temperature=102.476 | | Etotal =-12488.980 grad(E)=14.294 E(BOND)=636.056 E(ANGL)=393.515 | | E(DIHE)=444.374 E(IMPR)=88.191 E(VDW )=1137.217 E(ELEC)=-15650.379 | | E(HARM)=447.692 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=13.236 | | 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)=55.812 E(kin)=106.275 temperature=8.017 | | Etotal =117.325 grad(E)=1.821 E(BOND)=76.043 E(ANGL)=54.062 | | E(DIHE)=0.846 E(IMPR)=1.395 E(VDW )=32.957 E(ELEC)=84.512 | | E(HARM)=27.342 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=1.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11339.231 E(kin)=1241.976 temperature=93.695 | | Etotal =-12581.206 grad(E)=13.693 E(BOND)=622.857 E(ANGL)=375.642 | | E(DIHE)=446.339 E(IMPR)=86.065 E(VDW )=1151.447 E(ELEC)=-15668.112 | | E(HARM)=390.876 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=12.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=350.919 E(kin)=169.638 temperature=12.797 | | Etotal =264.255 grad(E)=2.242 E(BOND)=79.750 E(ANGL)=61.692 | | E(DIHE)=2.174 E(IMPR)=2.920 E(VDW )=38.556 E(ELEC)=107.286 | | E(HARM)=122.657 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11280.211 E(kin)=1418.721 temperature=107.028 | | Etotal =-12698.932 grad(E)=12.663 E(BOND)=572.672 E(ANGL)=345.967 | | E(DIHE)=446.361 E(IMPR)=88.206 E(VDW )=1115.843 E(ELEC)=-15680.034 | | E(HARM)=399.203 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=12.315 | | 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)=-11245.151 E(kin)=1336.942 temperature=100.859 | | Etotal =-12582.093 grad(E)=13.895 E(BOND)=621.282 E(ANGL)=387.818 | | E(DIHE)=444.942 E(IMPR)=85.881 E(VDW )=1165.707 E(ELEC)=-15708.035 | | E(HARM)=404.009 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=15.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.893 E(kin)=87.436 temperature=6.596 | | Etotal =86.600 grad(E)=1.485 E(BOND)=68.175 E(ANGL)=38.484 | | E(DIHE)=0.926 E(IMPR)=1.075 E(VDW )=37.046 E(ELEC)=35.807 | | E(HARM)=4.374 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=2.037 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11307.871 E(kin)=1273.631 temperature=96.083 | | Etotal =-12581.502 grad(E)=13.761 E(BOND)=622.332 E(ANGL)=379.701 | | E(DIHE)=445.873 E(IMPR)=86.004 E(VDW )=1156.200 E(ELEC)=-15681.420 | | E(HARM)=395.254 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=13.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=290.164 E(kin)=154.069 temperature=11.623 | | Etotal =221.481 grad(E)=2.024 E(BOND)=76.091 E(ANGL)=55.352 | | E(DIHE)=1.967 E(IMPR)=2.465 E(VDW )=38.648 E(ELEC)=91.952 | | E(HARM)=100.372 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=2.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11344.020 E(kin)=1262.876 temperature=95.271 | | Etotal =-12606.896 grad(E)=14.460 E(BOND)=640.248 E(ANGL)=384.779 | | E(DIHE)=453.523 E(IMPR)=88.850 E(VDW )=1187.294 E(ELEC)=-15769.545 | | E(HARM)=394.564 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=13.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11327.025 E(kin)=1334.376 temperature=100.665 | | Etotal =-12661.401 grad(E)=13.734 E(BOND)=604.857 E(ANGL)=375.883 | | E(DIHE)=451.106 E(IMPR)=87.954 E(VDW )=1152.882 E(ELEC)=-15750.073 | | E(HARM)=400.723 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=14.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.591 E(kin)=62.798 temperature=4.737 | | Etotal =58.443 grad(E)=0.936 E(BOND)=54.445 E(ANGL)=25.220 | | E(DIHE)=1.938 E(IMPR)=1.057 E(VDW )=22.764 E(ELEC)=31.566 | | E(HARM)=6.490 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=2.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11312.659 E(kin)=1288.817 temperature=97.228 | | Etotal =-12601.477 grad(E)=13.754 E(BOND)=617.963 E(ANGL)=378.746 | | E(DIHE)=447.181 E(IMPR)=86.491 E(VDW )=1155.371 E(ELEC)=-15698.583 | | E(HARM)=396.621 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=13.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.532 E(kin)=139.573 temperature=10.529 | | Etotal =197.082 grad(E)=1.814 E(BOND)=71.699 E(ANGL)=49.595 | | E(DIHE)=2.996 E(IMPR)=2.356 E(VDW )=35.382 E(ELEC)=86.453 | | E(HARM)=87.018 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=2.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51510 23.83102 -6.47645 velocity [A/ps] : -0.02763 0.01549 0.03555 ang. mom. [amu A/ps] : 73855.19380 -29077.01998 -34670.79666 kin. ener. [Kcal/mol] : 0.60230 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: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51510 23.83102 -6.47645 velocity [A/ps] : -0.00647 0.06202 -0.01979 ang. mom. [amu A/ps] : -18328.15105 -65941.74294 -30987.02576 kin. ener. [Kcal/mol] : 1.13738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51510 23.83102 -6.47645 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)=-10346.687 E(kin)=2654.773 temperature=200.276 | | Etotal =-13001.460 grad(E)=14.184 E(BOND)=640.248 E(ANGL)=384.779 | | E(DIHE)=453.523 E(IMPR)=88.850 E(VDW )=1187.294 E(ELEC)=-15769.545 | | E(HARM)=0.000 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=13.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8572.756 E(kin)=2484.626 temperature=187.440 | | Etotal =-11057.382 grad(E)=23.329 E(BOND)=1214.010 E(ANGL)=700.026 | | E(DIHE)=441.025 E(IMPR)=97.727 E(VDW )=1120.655 E(ELEC)=-15465.345 | | E(HARM)=819.296 E(CDIH)=0.209 E(NCS )=0.000 E(NOE )=15.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9282.000 E(kin)=2361.415 temperature=178.145 | | Etotal =-11643.415 grad(E)=20.860 E(BOND)=982.439 E(ANGL)=604.596 | | E(DIHE)=446.400 E(IMPR)=92.866 E(VDW )=1187.954 E(ELEC)=-15607.156 | | E(HARM)=632.093 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=15.835 | | 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)=577.743 E(kin)=168.113 temperature=12.682 | | Etotal =491.162 grad(E)=1.900 E(BOND)=98.277 E(ANGL)=80.068 | | E(DIHE)=3.574 E(IMPR)=2.956 E(VDW )=54.031 E(ELEC)=139.090 | | E(HARM)=282.286 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8625.801 E(kin)=2639.062 temperature=199.091 | | Etotal =-11264.863 grad(E)=23.541 E(BOND)=1080.173 E(ANGL)=727.260 | | E(DIHE)=441.787 E(IMPR)=94.494 E(VDW )=1288.770 E(ELEC)=-15642.060 | | E(HARM)=724.715 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=19.287 | | 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)=-8580.925 E(kin)=2665.715 temperature=201.102 | | Etotal =-11246.639 grad(E)=22.390 E(BOND)=1071.815 E(ANGL)=673.068 | | E(DIHE)=440.020 E(IMPR)=99.657 E(VDW )=1205.442 E(ELEC)=-15527.773 | | E(HARM)=770.541 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=18.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.061 E(kin)=106.412 temperature=8.028 | | Etotal =106.491 grad(E)=1.299 E(BOND)=78.687 E(ANGL)=60.732 | | E(DIHE)=2.593 E(IMPR)=4.527 E(VDW )=41.423 E(ELEC)=57.014 | | E(HARM)=22.137 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8931.462 E(kin)=2513.565 temperature=189.623 | | Etotal =-11445.027 grad(E)=21.625 E(BOND)=1027.127 E(ANGL)=638.832 | | E(DIHE)=443.210 E(IMPR)=96.261 E(VDW )=1196.698 E(ELEC)=-15567.465 | | E(HARM)=701.317 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=17.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=538.572 E(kin)=207.226 temperature=15.633 | | Etotal =406.998 grad(E)=1.798 E(BOND)=99.609 E(ANGL)=78.878 | | E(DIHE)=4.464 E(IMPR)=5.113 E(VDW )=48.929 E(ELEC)=113.463 | | E(HARM)=211.848 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=3.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8634.017 E(kin)=2684.869 temperature=202.547 | | Etotal =-11318.886 grad(E)=21.976 E(BOND)=1061.502 E(ANGL)=641.833 | | E(DIHE)=447.761 E(IMPR)=97.213 E(VDW )=1134.845 E(ELEC)=-15450.885 | | E(HARM)=729.682 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=18.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8639.019 E(kin)=2652.567 temperature=200.110 | | Etotal =-11291.585 grad(E)=22.245 E(BOND)=1057.232 E(ANGL)=650.683 | | E(DIHE)=443.805 E(IMPR)=93.946 E(VDW )=1196.090 E(ELEC)=-15462.471 | | E(HARM)=707.806 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=19.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.920 E(kin)=82.386 temperature=6.215 | | Etotal =80.321 grad(E)=1.025 E(BOND)=59.087 E(ANGL)=44.432 | | E(DIHE)=2.764 E(IMPR)=4.159 E(VDW )=62.092 E(ELEC)=70.118 | | E(HARM)=12.587 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=0.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8833.981 E(kin)=2559.899 temperature=193.119 | | Etotal =-11393.880 grad(E)=21.831 E(BOND)=1037.162 E(ANGL)=642.782 | | E(DIHE)=443.408 E(IMPR)=95.489 E(VDW )=1196.495 E(ELEC)=-15532.467 | | E(HARM)=703.480 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=18.071 | | 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 150 steps ----------------------- | E(kin)+E(total)=460.896 E(kin)=187.575 temperature=14.151 | | Etotal =343.241 grad(E)=1.610 E(BOND)=89.330 E(ANGL)=69.549 | | E(DIHE)=3.989 E(IMPR)=4.938 E(VDW )=53.677 E(ELEC)=112.566 | | E(HARM)=173.153 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8705.083 E(kin)=2713.335 temperature=204.694 | | Etotal =-11418.418 grad(E)=21.560 E(BOND)=1010.162 E(ANGL)=615.569 | | E(DIHE)=454.276 E(IMPR)=89.994 E(VDW )=1218.634 E(ELEC)=-15508.982 | | E(HARM)=687.627 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=13.147 | | 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)=-8670.307 E(kin)=2664.506 temperature=201.010 | | Etotal =-11334.813 grad(E)=22.161 E(BOND)=1049.254 E(ANGL)=647.199 | | E(DIHE)=455.235 E(IMPR)=93.871 E(VDW )=1194.560 E(ELEC)=-15516.071 | | E(HARM)=723.281 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=16.244 | | 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)=14.093 E(kin)=59.358 temperature=4.478 | | Etotal =58.279 grad(E)=0.639 E(BOND)=59.286 E(ANGL)=33.247 | | E(DIHE)=4.268 E(IMPR)=3.235 E(VDW )=36.818 E(ELEC)=43.112 | | E(HARM)=18.867 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8793.062 E(kin)=2586.051 temperature=195.092 | | Etotal =-11379.113 grad(E)=21.914 E(BOND)=1040.185 E(ANGL)=643.886 | | E(DIHE)=446.365 E(IMPR)=95.085 E(VDW )=1196.011 E(ELEC)=-15528.368 | | E(HARM)=708.430 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=17.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=405.453 E(kin)=171.234 temperature=12.918 | | Etotal =299.773 grad(E)=1.437 E(BOND)=83.012 E(ANGL)=62.513 | | E(DIHE)=6.536 E(IMPR)=4.626 E(VDW )=50.005 E(ELEC)=100.092 | | E(HARM)=150.496 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51709 23.82656 -6.47314 velocity [A/ps] : 0.00064 -0.01202 0.00463 ang. mom. [amu A/ps] :-138127.94244 7156.42052-300243.31879 kin. ener. [Kcal/mol] : 0.04422 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: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51709 23.82656 -6.47314 velocity [A/ps] : 0.01164 -0.03406 0.03639 ang. mom. [amu A/ps] : -89531.88992 -44150.34931 -78801.16417 kin. ener. [Kcal/mol] : 0.69610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51709 23.82656 -6.47314 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)=-8057.574 E(kin)=4048.470 temperature=305.417 | | Etotal =-12106.044 grad(E)=21.183 E(BOND)=1010.162 E(ANGL)=615.569 | | E(DIHE)=454.276 E(IMPR)=89.994 E(VDW )=1218.634 E(ELEC)=-15508.982 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=13.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5855.342 E(kin)=3819.908 temperature=288.174 | | Etotal =-9675.249 grad(E)=28.911 E(BOND)=1617.381 E(ANGL)=958.391 | | E(DIHE)=447.562 E(IMPR)=105.292 E(VDW )=1072.021 E(ELEC)=-15067.799 | | E(HARM)=1166.122 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=21.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6774.001 E(kin)=3614.259 temperature=272.660 | | Etotal =-10388.260 grad(E)=26.687 E(BOND)=1404.222 E(ANGL)=862.253 | | E(DIHE)=453.902 E(IMPR)=98.206 E(VDW )=1186.433 E(ELEC)=-15313.205 | | E(HARM)=899.627 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=18.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=737.978 E(kin)=195.979 temperature=14.785 | | Etotal =646.738 grad(E)=1.765 E(BOND)=120.292 E(ANGL)=92.435 | | E(DIHE)=4.108 E(IMPR)=3.426 E(VDW )=89.361 E(ELEC)=176.245 | | E(HARM)=397.314 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.700 | | 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 394591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5942.418 E(kin)=3986.692 temperature=300.756 | | Etotal =-9929.110 grad(E)=28.920 E(BOND)=1551.598 E(ANGL)=992.192 | | E(DIHE)=451.814 E(IMPR)=90.485 E(VDW )=1330.034 E(ELEC)=-15377.754 | | E(HARM)=1011.278 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=19.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5881.129 E(kin)=3996.341 temperature=301.484 | | Etotal =-9877.470 grad(E)=28.367 E(BOND)=1534.900 E(ANGL)=938.590 | | E(DIHE)=449.255 E(IMPR)=98.263 E(VDW )=1175.131 E(ELEC)=-15149.765 | | E(HARM)=1050.359 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=23.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.229 E(kin)=91.787 temperature=6.924 | | Etotal =96.938 grad(E)=0.958 E(BOND)=76.296 E(ANGL)=55.610 | | E(DIHE)=1.648 E(IMPR)=4.156 E(VDW )=73.705 E(ELEC)=93.750 | | E(HARM)=30.852 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=2.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6327.565 E(kin)=3805.300 temperature=287.072 | | Etotal =-10132.865 grad(E)=27.527 E(BOND)=1469.561 E(ANGL)=900.422 | | E(DIHE)=451.578 E(IMPR)=98.235 E(VDW )=1180.782 E(ELEC)=-15231.485 | | E(HARM)=974.993 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=20.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=687.141 E(kin)=244.771 temperature=18.466 | | Etotal =528.262 grad(E)=1.650 E(BOND)=120.062 E(ANGL)=85.295 | | E(DIHE)=3.898 E(IMPR)=3.809 E(VDW )=82.103 E(ELEC)=163.107 | | E(HARM)=291.693 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5879.960 E(kin)=3994.594 temperature=301.352 | | Etotal =-9874.554 grad(E)=28.258 E(BOND)=1531.478 E(ANGL)=922.766 | | E(DIHE)=458.517 E(IMPR)=101.475 E(VDW )=1154.747 E(ELEC)=-15098.711 | | E(HARM)=1036.174 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5930.866 E(kin)=3965.423 temperature=299.152 | | Etotal =-9896.288 grad(E)=28.298 E(BOND)=1527.653 E(ANGL)=917.858 | | E(DIHE)=453.288 E(IMPR)=95.217 E(VDW )=1233.580 E(ELEC)=-15159.648 | | E(HARM)=1015.818 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=17.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.603 E(kin)=68.127 temperature=5.139 | | Etotal =76.380 grad(E)=0.651 E(BOND)=67.300 E(ANGL)=41.812 | | E(DIHE)=3.788 E(IMPR)=4.223 E(VDW )=64.887 E(ELEC)=88.007 | | E(HARM)=20.248 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=1.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6195.332 E(kin)=3858.674 temperature=291.099 | | Etotal =-10054.006 grad(E)=27.784 E(BOND)=1488.925 E(ANGL)=906.234 | | E(DIHE)=452.148 E(IMPR)=97.229 E(VDW )=1198.381 E(ELEC)=-15207.540 | | E(HARM)=988.601 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=19.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=591.731 E(kin)=217.225 temperature=16.387 | | Etotal =447.685 grad(E)=1.445 E(BOND)=108.948 E(ANGL)=74.165 | | E(DIHE)=3.945 E(IMPR)=4.200 E(VDW )=80.727 E(ELEC)=146.507 | | E(HARM)=239.229 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5966.771 E(kin)=4068.015 temperature=306.891 | | Etotal =-10034.786 grad(E)=27.432 E(BOND)=1430.423 E(ANGL)=899.878 | | E(DIHE)=455.006 E(IMPR)=103.032 E(VDW )=1203.649 E(ELEC)=-15138.653 | | E(HARM)=990.997 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=18.657 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5916.263 E(kin)=3992.813 temperature=301.218 | | Etotal =-9909.076 grad(E)=28.295 E(BOND)=1516.733 E(ANGL)=928.991 | | E(DIHE)=456.986 E(IMPR)=102.782 E(VDW )=1185.298 E(ELEC)=-15153.452 | | E(HARM)=1029.636 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.861 E(kin)=51.872 temperature=3.913 | | Etotal =56.209 grad(E)=0.488 E(BOND)=69.318 E(ANGL)=29.964 | | E(DIHE)=1.493 E(IMPR)=2.762 E(VDW )=17.794 E(ELEC)=57.634 | | E(HARM)=26.870 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6125.565 E(kin)=3892.209 temperature=293.628 | | Etotal =-10017.774 grad(E)=27.912 E(BOND)=1495.877 E(ANGL)=911.923 | | E(DIHE)=453.358 E(IMPR)=98.617 E(VDW )=1195.111 E(ELEC)=-15194.018 | | E(HARM)=998.860 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=20.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=526.603 E(kin)=198.586 temperature=14.981 | | Etotal =393.758 grad(E)=1.294 E(BOND)=101.235 E(ANGL)=66.685 | | E(DIHE)=4.076 E(IMPR)=4.574 E(VDW )=70.702 E(ELEC)=132.202 | | E(HARM)=208.372 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.50909 23.82496 -6.47737 velocity [A/ps] : -0.03600 0.04952 -0.01029 ang. mom. [amu A/ps] : 55214.93349 74718.10063 269615.86074 kin. ener. [Kcal/mol] : 1.02413 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: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.50909 23.82496 -6.47737 velocity [A/ps] : -0.02956 0.03188 -0.00090 ang. mom. [amu A/ps] : 16129.58549 159017.23157 25358.91066 kin. ener. [Kcal/mol] : 0.50239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.50909 23.82496 -6.47737 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)=-5654.124 E(kin)=5371.659 temperature=405.238 | | Etotal =-11025.783 grad(E)=26.972 E(BOND)=1430.423 E(ANGL)=899.878 | | E(DIHE)=455.006 E(IMPR)=103.032 E(VDW )=1203.649 E(ELEC)=-15138.653 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=18.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3046.767 E(kin)=5144.004 temperature=388.064 | | Etotal =-8190.771 grad(E)=34.375 E(BOND)=2151.587 E(ANGL)=1221.692 | | E(DIHE)=456.546 E(IMPR)=98.860 E(VDW )=997.687 E(ELEC)=-14619.836 | | E(HARM)=1478.932 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=20.648 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4189.334 E(kin)=4874.261 temperature=367.715 | | Etotal =-9063.595 grad(E)=31.806 E(BOND)=1835.382 E(ANGL)=1134.993 | | E(DIHE)=454.712 E(IMPR)=102.847 E(VDW )=1164.016 E(ELEC)=-14923.745 | | E(HARM)=1143.879 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=21.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=884.002 E(kin)=225.332 temperature=16.999 | | Etotal =803.353 grad(E)=1.788 E(BOND)=140.934 E(ANGL)=103.668 | | E(DIHE)=2.027 E(IMPR)=3.980 E(VDW )=104.938 E(ELEC)=237.701 | | E(HARM)=505.097 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3156.253 E(kin)=5234.109 temperature=394.862 | | Etotal =-8390.363 grad(E)=34.655 E(BOND)=2069.562 E(ANGL)=1328.830 | | E(DIHE)=447.408 E(IMPR)=109.410 E(VDW )=1298.760 E(ELEC)=-15002.192 | | E(HARM)=1322.826 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=33.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.342 E(kin)=5323.470 temperature=401.603 | | Etotal =-8424.812 grad(E)=33.614 E(BOND)=2001.250 E(ANGL)=1236.792 | | E(DIHE)=446.594 E(IMPR)=105.423 E(VDW )=1109.455 E(ELEC)=-14673.147 | | E(HARM)=1321.774 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=24.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.130 E(kin)=105.693 temperature=7.973 | | Etotal =110.641 grad(E)=0.954 E(BOND)=113.802 E(ANGL)=75.738 | | E(DIHE)=5.043 E(IMPR)=4.967 E(VDW )=101.741 E(ELEC)=149.387 | | E(HARM)=42.617 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3645.338 E(kin)=5098.866 temperature=384.659 | | Etotal =-8744.204 grad(E)=32.710 E(BOND)=1918.316 E(ANGL)=1185.893 | | E(DIHE)=450.653 E(IMPR)=104.135 E(VDW )=1136.736 E(ELEC)=-14798.446 | | E(HARM)=1232.826 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=23.315 | | 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 100 steps ----------------------- | E(kin)+E(total)=829.238 E(kin)=285.342 temperature=21.526 | | Etotal =656.369 grad(E)=1.695 E(BOND)=152.593 E(ANGL)=104.079 | | E(DIHE)=5.590 E(IMPR)=4.681 E(VDW )=106.892 E(ELEC)=234.753 | | E(HARM)=369.298 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3125.222 E(kin)=5324.395 temperature=401.673 | | Etotal =-8449.617 grad(E)=33.212 E(BOND)=1895.047 E(ANGL)=1255.975 | | E(DIHE)=448.293 E(IMPR)=109.558 E(VDW )=1150.396 E(ELEC)=-14631.090 | | E(HARM)=1297.232 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=23.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3178.366 E(kin)=5297.755 temperature=399.663 | | Etotal =-8476.121 grad(E)=33.400 E(BOND)=1972.530 E(ANGL)=1234.333 | | E(DIHE)=449.094 E(IMPR)=107.743 E(VDW )=1204.932 E(ELEC)=-14758.191 | | E(HARM)=1284.972 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=24.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.044 E(kin)=98.131 temperature=7.403 | | Etotal =105.207 grad(E)=0.993 E(BOND)=80.485 E(ANGL)=62.610 | | E(DIHE)=2.767 E(IMPR)=3.055 E(VDW )=60.542 E(ELEC)=118.029 | | E(HARM)=15.287 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3489.680 E(kin)=5165.162 temperature=389.660 | | Etotal =-8654.843 grad(E)=32.940 E(BOND)=1936.388 E(ANGL)=1202.040 | | E(DIHE)=450.133 E(IMPR)=105.338 E(VDW )=1159.468 E(ELEC)=-14785.028 | | E(HARM)=1250.208 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=23.624 | | 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 150 steps ----------------------- | E(kin)+E(total)=712.244 E(kin)=257.450 temperature=19.422 | | Etotal =553.962 grad(E)=1.533 E(BOND)=135.409 E(ANGL)=95.130 | | E(DIHE)=4.891 E(IMPR)=4.540 E(VDW )=99.360 E(ELEC)=204.311 | | E(HARM)=302.660 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3340.249 E(kin)=5443.318 temperature=410.644 | | Etotal =-8783.567 grad(E)=32.223 E(BOND)=1917.776 E(ANGL)=1142.606 | | E(DIHE)=454.008 E(IMPR)=104.577 E(VDW )=1166.849 E(ELEC)=-14822.856 | | E(HARM)=1232.105 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.155 E(kin)=5340.667 temperature=402.900 | | Etotal =-8565.822 grad(E)=33.362 E(BOND)=1965.471 E(ANGL)=1232.263 | | E(DIHE)=451.751 E(IMPR)=107.660 E(VDW )=1115.175 E(ELEC)=-14756.326 | | E(HARM)=1290.008 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=23.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.699 E(kin)=74.933 temperature=5.653 | | Etotal =106.385 grad(E)=0.738 E(BOND)=93.613 E(ANGL)=58.769 | | E(DIHE)=2.705 E(IMPR)=5.851 E(VDW )=27.544 E(ELEC)=78.569 | | E(HARM)=18.661 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=1.838 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3423.549 E(kin)=5209.039 temperature=392.970 | | Etotal =-8632.588 grad(E)=33.045 E(BOND)=1943.659 E(ANGL)=1209.595 | | E(DIHE)=450.538 E(IMPR)=105.918 E(VDW )=1148.395 E(ELEC)=-14777.852 | | E(HARM)=1260.158 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=23.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=628.390 E(kin)=238.515 temperature=17.994 | | Etotal =484.221 grad(E)=1.390 E(BOND)=126.890 E(ANGL)=88.442 | | E(DIHE)=4.502 E(IMPR)=5.003 E(VDW )=89.229 E(ELEC)=181.673 | | E(HARM)=262.843 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51470 23.81827 -6.47799 velocity [A/ps] : 0.01419 0.01745 0.05571 ang. mom. [amu A/ps] : 120058.51043-147443.48402 -89686.59552 kin. ener. [Kcal/mol] : 0.95919 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: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1667 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51470 23.81827 -6.47799 velocity [A/ps] : 0.01738 0.01339 -0.00120 ang. mom. [amu A/ps] : 201494.12074-133857.22855 -21687.72448 kin. ener. [Kcal/mol] : 0.12824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51470 23.81827 -6.47799 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)=-3464.654 E(kin)=6551.018 temperature=494.209 | | Etotal =-10015.672 grad(E)=31.744 E(BOND)=1917.776 E(ANGL)=1142.606 | | E(DIHE)=454.008 E(IMPR)=104.577 E(VDW )=1166.849 E(ELEC)=-14822.856 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-397.370 E(kin)=6509.432 temperature=491.072 | | Etotal =-6906.802 grad(E)=37.841 E(BOND)=2377.700 E(ANGL)=1544.905 | | E(DIHE)=450.787 E(IMPR)=126.406 E(VDW )=993.551 E(ELEC)=-14214.807 | | E(HARM)=1781.070 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=29.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.677 E(kin)=6124.813 temperature=462.056 | | Etotal =-7884.490 grad(E)=35.711 E(BOND)=2219.564 E(ANGL)=1399.939 | | E(DIHE)=452.961 E(IMPR)=113.873 E(VDW )=1152.533 E(ELEC)=-14612.201 | | E(HARM)=1354.320 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=31.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1039.087 E(kin)=236.691 temperature=17.856 | | Etotal =950.828 grad(E)=1.658 E(BOND)=153.169 E(ANGL)=119.855 | | E(DIHE)=1.876 E(IMPR)=7.949 E(VDW )=107.437 E(ELEC)=208.380 | | E(HARM)=618.461 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=4.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-333.366 E(kin)=6594.969 temperature=497.525 | | Etotal =-6928.335 grad(E)=38.195 E(BOND)=2410.172 E(ANGL)=1664.015 | | E(DIHE)=446.648 E(IMPR)=114.753 E(VDW )=1181.945 E(ELEC)=-14405.643 | | E(HARM)=1623.210 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=32.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-354.358 E(kin)=6619.810 temperature=499.399 | | Etotal =-6974.168 grad(E)=37.735 E(BOND)=2436.738 E(ANGL)=1531.874 | | E(DIHE)=450.318 E(IMPR)=123.999 E(VDW )=1061.579 E(ELEC)=-14242.077 | | E(HARM)=1630.146 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=29.378 | | 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)=18.909 E(kin)=73.624 temperature=5.554 | | Etotal =72.932 grad(E)=0.568 E(BOND)=70.896 E(ANGL)=70.622 | | E(DIHE)=2.201 E(IMPR)=3.208 E(VDW )=57.594 E(ELEC)=62.012 | | E(HARM)=45.738 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.965 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1057.017 E(kin)=6372.312 temperature=480.728 | | Etotal =-7429.329 grad(E)=36.723 E(BOND)=2328.151 E(ANGL)=1465.906 | | E(DIHE)=451.640 E(IMPR)=118.936 E(VDW )=1107.056 E(ELEC)=-14427.139 | | E(HARM)=1492.233 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=30.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1016.740 E(kin)=303.277 temperature=22.879 | | Etotal =813.552 grad(E)=1.600 E(BOND)=161.352 E(ANGL)=118.440 | | E(DIHE)=2.435 E(IMPR)=7.898 E(VDW )=97.458 E(ELEC)=240.586 | | E(HARM)=459.688 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-489.160 E(kin)=6658.674 temperature=502.331 | | Etotal =-7147.833 grad(E)=37.145 E(BOND)=2344.462 E(ANGL)=1528.478 | | E(DIHE)=448.076 E(IMPR)=117.948 E(VDW )=1165.979 E(ELEC)=-14323.152 | | E(HARM)=1537.571 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=29.149 | | 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)=-441.388 E(kin)=6653.479 temperature=501.939 | | Etotal =-7094.868 grad(E)=37.556 E(BOND)=2413.645 E(ANGL)=1511.687 | | E(DIHE)=448.548 E(IMPR)=112.323 E(VDW )=1160.519 E(ELEC)=-14341.922 | | E(HARM)=1566.395 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=28.776 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.848 E(kin)=59.649 temperature=4.500 | | Etotal =63.414 grad(E)=0.547 E(BOND)=56.608 E(ANGL)=54.270 | | E(DIHE)=3.429 E(IMPR)=4.480 E(VDW )=20.344 E(ELEC)=45.664 | | E(HARM)=43.241 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=3.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-851.808 E(kin)=6466.034 temperature=487.798 | | Etotal =-7317.842 grad(E)=37.001 E(BOND)=2356.649 E(ANGL)=1481.167 | | E(DIHE)=450.609 E(IMPR)=116.732 E(VDW )=1124.877 E(ELEC)=-14398.733 | | E(HARM)=1516.954 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=29.814 | | 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 150 steps ----------------------- | E(kin)+E(total)=879.881 E(kin)=282.970 temperature=21.347 | | Etotal =683.699 grad(E)=1.400 E(BOND)=141.594 E(ANGL)=103.921 | | E(DIHE)=3.162 E(IMPR)=7.615 E(VDW )=84.292 E(ELEC)=202.229 | | E(HARM)=377.784 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=3.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-495.231 E(kin)=6810.825 temperature=513.809 | | Etotal =-7306.056 grad(E)=36.041 E(BOND)=2294.835 E(ANGL)=1452.717 | | E(DIHE)=455.549 E(IMPR)=114.001 E(VDW )=1106.007 E(ELEC)=-14318.262 | | E(HARM)=1559.880 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=28.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-450.772 E(kin)=6632.036 temperature=500.321 | | Etotal =-7082.808 grad(E)=37.445 E(BOND)=2407.209 E(ANGL)=1527.713 | | E(DIHE)=450.096 E(IMPR)=119.365 E(VDW )=1117.068 E(ELEC)=-14303.066 | | E(HARM)=1561.396 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=32.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.500 E(kin)=81.713 temperature=6.164 | | Etotal =87.762 grad(E)=0.783 E(BOND)=64.331 E(ANGL)=55.850 | | E(DIHE)=2.129 E(IMPR)=3.156 E(VDW )=20.354 E(ELEC)=53.777 | | E(HARM)=13.155 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-751.549 E(kin)=6507.535 temperature=490.929 | | Etotal =-7259.083 grad(E)=37.112 E(BOND)=2369.289 E(ANGL)=1492.803 | | E(DIHE)=450.481 E(IMPR)=117.390 E(VDW )=1122.925 E(ELEC)=-14374.817 | | E(HARM)=1528.064 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=30.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=781.648 E(kin)=258.631 temperature=19.511 | | Etotal =602.384 grad(E)=1.289 E(BOND)=128.649 E(ANGL)=96.362 | | E(DIHE)=2.946 E(IMPR)=6.876 E(VDW )=73.783 E(ELEC)=181.966 | | E(HARM)=327.802 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.04298 -0.01924 0.00241 ang. mom. [amu A/ps] : 163954.37781 -79530.24118-114796.94592 kin. ener. [Kcal/mol] : 0.59075 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: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00861 -0.04745 -0.02371 ang. mom. [amu A/ps] : 367161.79726 67852.56031-277952.06492 kin. ener. [Kcal/mol] : 0.76745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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 9220 exclusions, 2702 interactions(1-4) and 6518 GB exclusions NBONDS: found 394829 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)=-1399.731 E(kin)=6555.108 temperature=494.518 | | Etotal =-7954.838 grad(E)=35.567 E(BOND)=2294.835 E(ANGL)=1452.717 | | E(DIHE)=1366.647 E(IMPR)=114.001 E(VDW )=1106.007 E(ELEC)=-14318.262 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=28.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-999.477 E(kin)=6646.384 temperature=501.404 | | Etotal =-7645.861 grad(E)=36.252 E(BOND)=2253.095 E(ANGL)=1616.888 | | E(DIHE)=1145.886 E(IMPR)=131.673 E(VDW )=921.365 E(ELEC)=-13753.481 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=34.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1127.856 E(kin)=6581.051 temperature=496.475 | | Etotal =-7708.907 grad(E)=36.144 E(BOND)=2273.983 E(ANGL)=1582.321 | | E(DIHE)=1232.784 E(IMPR)=125.964 E(VDW )=1118.734 E(ELEC)=-14083.169 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=34.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.114 E(kin)=85.694 temperature=6.465 | | Etotal =133.184 grad(E)=0.420 E(BOND)=73.813 E(ANGL)=47.807 | | E(DIHE)=66.894 E(IMPR)=4.960 E(VDW )=79.238 E(ELEC)=180.388 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=6.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1241.119 E(kin)=6636.525 temperature=500.660 | | Etotal =-7877.643 grad(E)=36.272 E(BOND)=2204.925 E(ANGL)=1648.710 | | E(DIHE)=1079.041 E(IMPR)=136.270 E(VDW )=866.107 E(ELEC)=-13866.860 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=49.663 | | 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)=-1187.418 E(kin)=6658.052 temperature=502.284 | | Etotal =-7845.471 grad(E)=36.070 E(BOND)=2240.396 E(ANGL)=1623.826 | | E(DIHE)=1110.765 E(IMPR)=132.668 E(VDW )=809.927 E(ELEC)=-13810.165 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=41.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.903 E(kin)=61.416 temperature=4.633 | | Etotal =79.861 grad(E)=0.294 E(BOND)=67.396 E(ANGL)=32.102 | | E(DIHE)=17.418 E(IMPR)=5.054 E(VDW )=36.892 E(ELEC)=41.417 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=8.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1157.637 E(kin)=6619.552 temperature=499.379 | | Etotal =-7777.189 grad(E)=36.107 E(BOND)=2257.189 E(ANGL)=1603.073 | | E(DIHE)=1171.774 E(IMPR)=129.316 E(VDW )=964.331 E(ELEC)=-13946.667 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=38.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.011 E(kin)=83.905 temperature=6.330 | | Etotal =129.307 grad(E)=0.365 E(BOND)=72.645 E(ANGL)=45.702 | | E(DIHE)=78.175 E(IMPR)=6.026 E(VDW )=166.314 E(ELEC)=189.104 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=8.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1489.214 E(kin)=6681.329 temperature=504.040 | | Etotal =-8170.543 grad(E)=36.015 E(BOND)=2066.749 E(ANGL)=1629.908 | | E(DIHE)=1082.357 E(IMPR)=138.175 E(VDW )=789.520 E(ELEC)=-13930.174 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=47.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1385.258 E(kin)=6660.325 temperature=502.455 | | Etotal =-8045.583 grad(E)=35.803 E(BOND)=2208.156 E(ANGL)=1600.335 | | E(DIHE)=1081.048 E(IMPR)=136.274 E(VDW )=775.495 E(ELEC)=-13901.990 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=50.744 | | 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)=76.894 E(kin)=54.738 temperature=4.129 | | Etotal =86.967 grad(E)=0.276 E(BOND)=60.969 E(ANGL)=32.130 | | E(DIHE)=5.009 E(IMPR)=3.797 E(VDW )=61.846 E(ELEC)=42.477 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=3.939 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1233.511 E(kin)=6633.143 temperature=500.405 | | Etotal =-7866.653 grad(E)=36.006 E(BOND)=2240.845 E(ANGL)=1602.160 | | E(DIHE)=1141.532 E(IMPR)=131.635 E(VDW )=901.385 E(ELEC)=-13931.775 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=42.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.894 E(kin)=77.856 temperature=5.873 | | Etotal =172.267 grad(E)=0.367 E(BOND)=72.743 E(ANGL)=41.692 | | E(DIHE)=76.888 E(IMPR)=6.306 E(VDW )=166.251 E(ELEC)=157.750 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1661.100 E(kin)=6672.647 temperature=503.385 | | Etotal =-8333.748 grad(E)=35.808 E(BOND)=2096.833 E(ANGL)=1595.157 | | E(DIHE)=1045.886 E(IMPR)=140.264 E(VDW )=830.002 E(ELEC)=-14086.094 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=40.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.144 E(kin)=6649.754 temperature=501.658 | | Etotal =-8256.898 grad(E)=35.578 E(BOND)=2188.102 E(ANGL)=1590.974 | | E(DIHE)=1056.691 E(IMPR)=134.252 E(VDW )=871.031 E(ELEC)=-14151.805 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=49.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.191 E(kin)=60.558 temperature=4.569 | | Etotal =74.266 grad(E)=0.394 E(BOND)=65.182 E(ANGL)=41.878 | | E(DIHE)=17.027 E(IMPR)=6.558 E(VDW )=32.900 E(ELEC)=65.420 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=5.130 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1326.919 E(kin)=6637.296 temperature=500.718 | | Etotal =-7964.215 grad(E)=35.899 E(BOND)=2227.659 E(ANGL)=1599.364 | | E(DIHE)=1120.322 E(IMPR)=132.289 E(VDW )=893.797 E(ELEC)=-13986.782 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=44.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.665 E(kin)=74.261 temperature=5.602 | | Etotal =228.452 grad(E)=0.417 E(BOND)=74.515 E(ANGL)=42.019 | | E(DIHE)=76.524 E(IMPR)=6.470 E(VDW )=145.509 E(ELEC)=169.739 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=8.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 410476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1777.430 E(kin)=6593.377 temperature=497.405 | | Etotal =-8370.807 grad(E)=35.203 E(BOND)=2126.583 E(ANGL)=1652.080 | | E(DIHE)=1014.036 E(IMPR)=141.743 E(VDW )=730.908 E(ELEC)=-14087.252 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=47.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.931 E(kin)=6637.962 temperature=500.768 | | Etotal =-8359.893 grad(E)=35.390 E(BOND)=2166.431 E(ANGL)=1613.428 | | E(DIHE)=1031.106 E(IMPR)=132.744 E(VDW )=786.464 E(ELEC)=-14141.625 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=46.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.964 E(kin)=52.598 temperature=3.968 | | Etotal =59.834 grad(E)=0.288 E(BOND)=59.101 E(ANGL)=37.388 | | E(DIHE)=8.869 E(IMPR)=6.331 E(VDW )=42.864 E(ELEC)=42.385 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=11.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1405.921 E(kin)=6637.429 temperature=500.728 | | Etotal =-8043.350 grad(E)=35.797 E(BOND)=2215.414 E(ANGL)=1602.177 | | E(DIHE)=1102.479 E(IMPR)=132.380 E(VDW )=872.330 E(ELEC)=-14017.751 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=44.516 | | 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 250 steps ----------------------- | E(kin)+E(total)=245.718 E(kin)=70.464 temperature=5.316 | | Etotal =259.842 grad(E)=0.444 E(BOND)=75.765 E(ANGL)=41.517 | | E(DIHE)=77.292 E(IMPR)=6.445 E(VDW )=138.380 E(ELEC)=165.059 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=9.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 418549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1846.213 E(kin)=6605.438 temperature=498.315 | | Etotal =-8451.651 grad(E)=35.272 E(BOND)=2196.486 E(ANGL)=1616.359 | | E(DIHE)=1026.682 E(IMPR)=139.181 E(VDW )=886.685 E(ELEC)=-14365.869 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=43.903 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1808.414 E(kin)=6637.616 temperature=500.742 | | Etotal =-8446.029 grad(E)=35.286 E(BOND)=2163.875 E(ANGL)=1611.631 | | E(DIHE)=1018.026 E(IMPR)=149.210 E(VDW )=847.654 E(ELEC)=-14289.984 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=47.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.225 E(kin)=42.274 temperature=3.189 | | Etotal =48.653 grad(E)=0.195 E(BOND)=57.706 E(ANGL)=26.151 | | E(DIHE)=7.169 E(IMPR)=6.435 E(VDW )=63.471 E(ELEC)=91.147 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1473.003 E(kin)=6637.460 temperature=500.730 | | Etotal =-8110.463 grad(E)=35.712 E(BOND)=2206.824 E(ANGL)=1603.752 | | E(DIHE)=1088.403 E(IMPR)=135.185 E(VDW )=868.218 E(ELEC)=-14063.123 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=44.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=270.143 E(kin)=66.599 temperature=5.024 | | Etotal =281.390 grad(E)=0.455 E(BOND)=75.548 E(ANGL)=39.532 | | E(DIHE)=77.314 E(IMPR)=8.992 E(VDW )=129.281 E(ELEC)=185.423 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=8.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 426647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1941.432 E(kin)=6629.670 temperature=500.143 | | Etotal =-8571.101 grad(E)=35.262 E(BOND)=2198.347 E(ANGL)=1583.836 | | E(DIHE)=1023.810 E(IMPR)=139.224 E(VDW )=834.262 E(ELEC)=-14406.818 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=51.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.110 E(kin)=6639.848 temperature=500.910 | | Etotal =-8543.958 grad(E)=35.176 E(BOND)=2155.528 E(ANGL)=1593.260 | | E(DIHE)=1024.109 E(IMPR)=140.385 E(VDW )=888.551 E(ELEC)=-14401.791 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=48.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.313 E(kin)=37.612 temperature=2.837 | | Etotal =48.325 grad(E)=0.227 E(BOND)=61.570 E(ANGL)=28.767 | | E(DIHE)=7.799 E(IMPR)=4.492 E(VDW )=27.162 E(ELEC)=50.352 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=5.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1534.590 E(kin)=6637.801 temperature=500.756 | | Etotal =-8172.391 grad(E)=35.635 E(BOND)=2199.496 E(ANGL)=1602.253 | | E(DIHE)=1079.218 E(IMPR)=135.928 E(VDW )=871.122 E(ELEC)=-14111.504 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=45.543 | | 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 350 steps ----------------------- | E(kin)+E(total)=292.418 E(kin)=63.282 temperature=4.774 | | Etotal =302.015 grad(E)=0.469 E(BOND)=75.868 E(ANGL)=38.357 | | E(DIHE)=75.089 E(IMPR)=8.689 E(VDW )=120.341 E(ELEC)=209.467 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=8.700 | | 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 433750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2053.492 E(kin)=6735.806 temperature=508.150 | | Etotal =-8789.298 grad(E)=34.364 E(BOND)=2130.003 E(ANGL)=1551.515 | | E(DIHE)=1000.476 E(IMPR)=138.314 E(VDW )=836.124 E(ELEC)=-14500.919 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=51.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.245 E(kin)=6643.071 temperature=501.154 | | Etotal =-8638.316 grad(E)=34.982 E(BOND)=2138.718 E(ANGL)=1571.352 | | E(DIHE)=1021.092 E(IMPR)=143.129 E(VDW )=815.192 E(ELEC)=-14377.700 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=43.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.305 E(kin)=38.655 temperature=2.916 | | Etotal =47.132 grad(E)=0.302 E(BOND)=52.545 E(ANGL)=22.435 | | E(DIHE)=8.568 E(IMPR)=3.353 E(VDW )=20.930 E(ELEC)=50.509 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1592.172 E(kin)=6638.460 temperature=500.806 | | Etotal =-8230.632 grad(E)=35.554 E(BOND)=2191.899 E(ANGL)=1598.391 | | E(DIHE)=1071.952 E(IMPR)=136.828 E(VDW )=864.131 E(ELEC)=-14144.779 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=45.342 | | 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 400 steps ----------------------- | E(kin)+E(total)=313.205 E(kin)=60.777 temperature=4.585 | | Etotal =322.231 grad(E)=0.501 E(BOND)=76.063 E(ANGL)=38.141 | | E(DIHE)=72.886 E(IMPR)=8.552 E(VDW )=114.318 E(ELEC)=215.549 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2077.741 E(kin)=6623.144 temperature=499.650 | | Etotal =-8700.885 grad(E)=34.641 E(BOND)=2186.280 E(ANGL)=1538.669 | | E(DIHE)=1007.647 E(IMPR)=148.061 E(VDW )=867.304 E(ELEC)=-14487.045 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=32.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.824 E(kin)=6628.231 temperature=500.034 | | Etotal =-8724.055 grad(E)=34.874 E(BOND)=2129.989 E(ANGL)=1583.355 | | E(DIHE)=1006.364 E(IMPR)=142.906 E(VDW )=849.713 E(ELEC)=-14484.730 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=43.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.271 E(kin)=29.537 temperature=2.228 | | Etotal =33.477 grad(E)=0.224 E(BOND)=52.094 E(ANGL)=28.402 | | E(DIHE)=6.051 E(IMPR)=4.033 E(VDW )=12.450 E(ELEC)=43.894 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1648.133 E(kin)=6637.323 temperature=500.720 | | Etotal =-8285.457 grad(E)=35.478 E(BOND)=2185.020 E(ANGL)=1596.720 | | E(DIHE)=1064.665 E(IMPR)=137.504 E(VDW )=862.529 E(ELEC)=-14182.551 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=45.099 | | 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 450 steps ----------------------- | E(kin)+E(total)=335.100 E(kin)=58.230 temperature=4.393 | | Etotal =341.272 grad(E)=0.523 E(BOND)=76.307 E(ANGL)=37.484 | | E(DIHE)=71.771 E(IMPR)=8.394 E(VDW )=107.955 E(ELEC)=230.059 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=8.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2137.642 E(kin)=6702.954 temperature=505.671 | | Etotal =-8840.597 grad(E)=34.510 E(BOND)=2135.160 E(ANGL)=1554.557 | | E(DIHE)=1021.231 E(IMPR)=140.594 E(VDW )=739.716 E(ELEC)=-14485.817 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=52.798 | | 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)=-2067.220 E(kin)=6636.939 temperature=500.691 | | Etotal =-8704.159 grad(E)=34.953 E(BOND)=2130.957 E(ANGL)=1553.008 | | E(DIHE)=1007.718 E(IMPR)=137.982 E(VDW )=858.143 E(ELEC)=-14440.009 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=42.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.825 E(kin)=38.184 temperature=2.881 | | Etotal =52.532 grad(E)=0.200 E(BOND)=43.867 E(ANGL)=25.307 | | E(DIHE)=8.147 E(IMPR)=5.016 E(VDW )=49.134 E(ELEC)=30.597 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=9.191 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1690.042 E(kin)=6637.285 temperature=500.717 | | Etotal =-8327.327 grad(E)=35.426 E(BOND)=2179.613 E(ANGL)=1592.349 | | E(DIHE)=1058.970 E(IMPR)=137.551 E(VDW )=862.090 E(ELEC)=-14208.297 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=44.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=341.984 E(kin)=56.546 temperature=4.266 | | Etotal =347.669 grad(E)=0.525 E(BOND)=75.472 E(ANGL)=38.737 | | E(DIHE)=70.245 E(IMPR)=8.121 E(VDW )=103.595 E(ELEC)=231.719 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=8.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 451167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2100.362 E(kin)=6641.013 temperature=500.998 | | Etotal =-8741.375 grad(E)=34.841 E(BOND)=2152.694 E(ANGL)=1604.182 | | E(DIHE)=1001.536 E(IMPR)=151.212 E(VDW )=737.380 E(ELEC)=-14452.459 | | E(HARM)=0.000 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=55.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.279 E(kin)=6622.389 temperature=499.593 | | Etotal =-8740.668 grad(E)=34.936 E(BOND)=2129.197 E(ANGL)=1571.983 | | E(DIHE)=1010.272 E(IMPR)=137.710 E(VDW )=724.724 E(ELEC)=-14369.243 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=50.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.664 E(kin)=30.085 temperature=2.270 | | Etotal =40.286 grad(E)=0.181 E(BOND)=48.042 E(ANGL)=36.181 | | E(DIHE)=10.911 E(IMPR)=6.456 E(VDW )=9.575 E(ELEC)=46.591 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1728.973 E(kin)=6635.931 temperature=500.615 | | Etotal =-8364.903 grad(E)=35.381 E(BOND)=2175.030 E(ANGL)=1590.497 | | E(DIHE)=1054.543 E(IMPR)=137.566 E(VDW )=849.603 E(ELEC)=-14222.928 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=45.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=348.658 E(kin)=54.840 temperature=4.137 | | Etotal =352.353 grad(E)=0.523 E(BOND)=74.820 E(ANGL)=38.954 | | E(DIHE)=68.503 E(IMPR)=7.985 E(VDW )=106.415 E(ELEC)=226.165 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=8.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2060.720 E(kin)=6680.087 temperature=503.946 | | Etotal =-8740.807 grad(E)=34.961 E(BOND)=2137.642 E(ANGL)=1553.900 | | E(DIHE)=1009.235 E(IMPR)=115.136 E(VDW )=822.647 E(ELEC)=-14430.808 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=41.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2096.161 E(kin)=6624.814 temperature=499.776 | | Etotal =-8720.975 grad(E)=34.901 E(BOND)=2130.191 E(ANGL)=1568.276 | | E(DIHE)=1008.051 E(IMPR)=129.238 E(VDW )=805.782 E(ELEC)=-14415.180 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=47.241 | | 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)=26.389 E(kin)=31.320 temperature=2.363 | | Etotal =40.403 grad(E)=0.239 E(BOND)=54.327 E(ANGL)=24.004 | | E(DIHE)=11.335 E(IMPR)=9.384 E(VDW )=38.327 E(ELEC)=38.088 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=6.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1759.572 E(kin)=6635.004 temperature=500.545 | | Etotal =-8394.576 grad(E)=35.341 E(BOND)=2171.294 E(ANGL)=1588.646 | | E(DIHE)=1050.669 E(IMPR)=136.872 E(VDW )=845.951 E(ELEC)=-14238.949 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=45.487 | | 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 600 steps ----------------------- | E(kin)+E(total)=348.984 E(kin)=53.366 temperature=4.026 | | Etotal =351.607 grad(E)=0.522 E(BOND)=74.371 E(ANGL)=38.428 | | E(DIHE)=66.914 E(IMPR)=8.431 E(VDW )=103.197 E(ELEC)=223.231 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2254.749 E(kin)=6659.907 temperature=502.424 | | Etotal =-8914.656 grad(E)=34.424 E(BOND)=2139.262 E(ANGL)=1554.748 | | E(DIHE)=993.558 E(IMPR)=123.923 E(VDW )=832.280 E(ELEC)=-14616.282 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=51.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.686 E(kin)=6650.085 temperature=501.683 | | Etotal =-8833.771 grad(E)=34.836 E(BOND)=2120.002 E(ANGL)=1566.254 | | E(DIHE)=1003.012 E(IMPR)=124.107 E(VDW )=831.848 E(ELEC)=-14526.879 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=41.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.420 E(kin)=32.070 temperature=2.419 | | Etotal =56.398 grad(E)=0.322 E(BOND)=49.605 E(ANGL)=28.437 | | E(DIHE)=10.966 E(IMPR)=4.945 E(VDW )=13.630 E(ELEC)=62.015 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=5.504 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1792.196 E(kin)=6636.164 temperature=500.633 | | Etotal =-8428.360 grad(E)=35.302 E(BOND)=2167.348 E(ANGL)=1586.923 | | E(DIHE)=1047.003 E(IMPR)=135.890 E(VDW )=844.866 E(ELEC)=-14261.098 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=45.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=354.160 E(kin)=52.193 temperature=3.937 | | Etotal =357.853 grad(E)=0.527 E(BOND)=74.039 E(ANGL)=38.222 | | E(DIHE)=65.601 E(IMPR)=8.891 E(VDW )=99.291 E(ELEC)=228.432 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=8.157 | | 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 464553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2223.063 E(kin)=6568.825 temperature=495.553 | | Etotal =-8791.888 grad(E)=34.501 E(BOND)=2197.681 E(ANGL)=1544.393 | | E(DIHE)=986.794 E(IMPR)=123.000 E(VDW )=781.919 E(ELEC)=-14481.346 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=52.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.702 E(kin)=6621.714 temperature=499.542 | | Etotal =-8885.416 grad(E)=34.692 E(BOND)=2113.567 E(ANGL)=1563.187 | | E(DIHE)=997.266 E(IMPR)=120.431 E(VDW )=821.325 E(ELEC)=-14548.169 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=40.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.004 E(kin)=31.257 temperature=2.358 | | Etotal =37.374 grad(E)=0.205 E(BOND)=48.828 E(ANGL)=28.711 | | E(DIHE)=6.561 E(IMPR)=4.732 E(VDW )=27.514 E(ELEC)=45.340 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=6.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1825.875 E(kin)=6635.132 temperature=500.555 | | Etotal =-8461.007 grad(E)=35.259 E(BOND)=2163.507 E(ANGL)=1585.228 | | E(DIHE)=1043.450 E(IMPR)=134.786 E(VDW )=843.184 E(ELEC)=-14281.603 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=44.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=362.254 E(kin)=51.120 temperature=3.856 | | Etotal =364.510 grad(E)=0.534 E(BOND)=73.840 E(ANGL)=38.116 | | E(DIHE)=64.523 E(IMPR)=9.532 E(VDW )=96.153 E(ELEC)=232.523 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2143.597 E(kin)=6662.726 temperature=502.636 | | Etotal =-8806.324 grad(E)=34.405 E(BOND)=2128.419 E(ANGL)=1532.658 | | E(DIHE)=986.710 E(IMPR)=138.382 E(VDW )=812.666 E(ELEC)=-14465.915 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=53.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.536 E(kin)=6619.999 temperature=499.413 | | Etotal =-8872.536 grad(E)=34.680 E(BOND)=2102.822 E(ANGL)=1571.632 | | E(DIHE)=993.037 E(IMPR)=131.156 E(VDW )=740.740 E(ELEC)=-14460.877 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=43.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.679 E(kin)=61.644 temperature=4.650 | | Etotal =88.993 grad(E)=0.410 E(BOND)=50.999 E(ANGL)=46.774 | | E(DIHE)=5.297 E(IMPR)=7.999 E(VDW )=30.447 E(ELEC)=36.756 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1854.319 E(kin)=6634.123 temperature=500.479 | | Etotal =-8488.442 grad(E)=35.220 E(BOND)=2159.461 E(ANGL)=1584.321 | | E(DIHE)=1040.089 E(IMPR)=134.544 E(VDW )=836.355 E(ELEC)=-14293.554 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=44.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=366.109 E(kin)=52.025 temperature=3.925 | | Etotal =367.526 grad(E)=0.547 E(BOND)=74.104 E(ANGL)=38.901 | | E(DIHE)=63.606 E(IMPR)=9.481 E(VDW )=96.664 E(ELEC)=229.243 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=8.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2137.991 E(kin)=6638.010 temperature=500.772 | | Etotal =-8776.001 grad(E)=34.777 E(BOND)=2113.211 E(ANGL)=1540.516 | | E(DIHE)=993.176 E(IMPR)=138.124 E(VDW )=640.226 E(ELEC)=-14255.301 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=48.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.161 E(kin)=6627.216 temperature=499.958 | | Etotal =-8759.377 grad(E)=34.866 E(BOND)=2120.780 E(ANGL)=1571.680 | | E(DIHE)=981.478 E(IMPR)=137.891 E(VDW )=739.683 E(ELEC)=-14361.478 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=46.229 | | 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)=10.493 E(kin)=34.380 temperature=2.594 | | Etotal =36.140 grad(E)=0.320 E(BOND)=41.736 E(ANGL)=37.051 | | E(DIHE)=5.700 E(IMPR)=4.178 E(VDW )=48.218 E(ELEC)=46.028 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=5.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1871.684 E(kin)=6633.692 temperature=500.446 | | Etotal =-8505.376 grad(E)=35.198 E(BOND)=2157.043 E(ANGL)=1583.531 | | E(DIHE)=1036.426 E(IMPR)=134.753 E(VDW )=830.313 E(ELEC)=-14297.800 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=44.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=360.817 E(kin)=51.128 temperature=3.857 | | Etotal =361.961 grad(E)=0.542 E(BOND)=73.107 E(ANGL)=38.909 | | E(DIHE)=63.215 E(IMPR)=9.275 E(VDW )=97.225 E(ELEC)=222.869 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2156.130 E(kin)=6648.761 temperature=501.583 | | Etotal =-8804.891 grad(E)=34.745 E(BOND)=2064.874 E(ANGL)=1544.247 | | E(DIHE)=976.981 E(IMPR)=133.940 E(VDW )=667.387 E(ELEC)=-14237.547 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=42.182 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2168.849 E(kin)=6630.520 temperature=500.207 | | Etotal =-8799.368 grad(E)=34.798 E(BOND)=2101.982 E(ANGL)=1567.464 | | E(DIHE)=985.492 E(IMPR)=134.984 E(VDW )=663.083 E(ELEC)=-14304.956 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=48.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.471 E(kin)=31.758 temperature=2.396 | | Etotal =36.854 grad(E)=0.190 E(BOND)=37.772 E(ANGL)=28.148 | | E(DIHE)=10.686 E(IMPR)=5.159 E(VDW )=30.641 E(ELEC)=52.921 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=8.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1889.164 E(kin)=6633.505 temperature=500.432 | | Etotal =-8522.669 grad(E)=35.174 E(BOND)=2153.804 E(ANGL)=1582.586 | | E(DIHE)=1033.430 E(IMPR)=134.767 E(VDW )=820.476 E(ELEC)=-14298.221 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=357.012 E(kin)=50.202 temperature=3.787 | | Etotal =358.014 grad(E)=0.536 E(BOND)=72.678 E(ANGL)=38.545 | | E(DIHE)=62.542 E(IMPR)=9.085 E(VDW )=102.471 E(ELEC)=216.602 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2170.994 E(kin)=6655.961 temperature=502.126 | | Etotal =-8826.954 grad(E)=34.790 E(BOND)=2069.661 E(ANGL)=1544.556 | | E(DIHE)=978.608 E(IMPR)=132.175 E(VDW )=667.526 E(ELEC)=-14264.244 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=38.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.068 E(kin)=6630.164 temperature=500.180 | | Etotal =-8820.232 grad(E)=34.738 E(BOND)=2100.087 E(ANGL)=1575.593 | | E(DIHE)=978.740 E(IMPR)=131.631 E(VDW )=697.466 E(ELEC)=-14351.842 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=43.779 | | 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)=24.845 E(kin)=37.539 temperature=2.832 | | Etotal =40.558 grad(E)=0.176 E(BOND)=34.239 E(ANGL)=25.741 | | E(DIHE)=9.705 E(IMPR)=2.449 E(VDW )=12.586 E(ELEC)=41.506 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1905.881 E(kin)=6633.319 temperature=500.418 | | Etotal =-8539.201 grad(E)=35.150 E(BOND)=2150.820 E(ANGL)=1582.198 | | E(DIHE)=1030.392 E(IMPR)=134.592 E(VDW )=813.642 E(ELEC)=-14301.199 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=45.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=353.782 E(kin)=49.589 temperature=3.741 | | Etotal =354.669 grad(E)=0.532 E(BOND)=72.147 E(ANGL)=37.981 | | E(DIHE)=62.099 E(IMPR)=8.877 E(VDW )=103.536 E(ELEC)=211.084 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2211.490 E(kin)=6665.118 temperature=502.817 | | Etotal =-8876.609 grad(E)=34.579 E(BOND)=2014.092 E(ANGL)=1525.809 | | E(DIHE)=1012.397 E(IMPR)=134.883 E(VDW )=556.095 E(ELEC)=-14159.470 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=38.962 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2182.005 E(kin)=6632.445 temperature=500.352 | | Etotal =-8814.450 grad(E)=34.794 E(BOND)=2097.339 E(ANGL)=1564.745 | | E(DIHE)=1004.291 E(IMPR)=135.250 E(VDW )=629.419 E(ELEC)=-14284.937 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=35.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.243 E(kin)=29.014 temperature=2.189 | | Etotal =37.880 grad(E)=0.181 E(BOND)=32.079 E(ANGL)=22.952 | | E(DIHE)=10.626 E(IMPR)=4.709 E(VDW )=61.324 E(ELEC)=46.761 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1920.414 E(kin)=6633.273 temperature=500.415 | | Etotal =-8553.688 grad(E)=35.131 E(BOND)=2148.005 E(ANGL)=1581.279 | | E(DIHE)=1029.018 E(IMPR)=134.627 E(VDW )=803.946 E(ELEC)=-14300.344 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=44.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=349.867 E(kin)=48.724 temperature=3.676 | | Etotal =350.746 grad(E)=0.526 E(BOND)=71.610 E(ANGL)=37.544 | | E(DIHE)=60.772 E(IMPR)=8.708 E(VDW )=109.752 E(ELEC)=205.766 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=8.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2114.734 E(kin)=6607.330 temperature=498.457 | | Etotal =-8722.064 grad(E)=35.009 E(BOND)=2086.215 E(ANGL)=1597.557 | | E(DIHE)=971.602 E(IMPR)=143.642 E(VDW )=602.342 E(ELEC)=-14180.773 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=46.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.900 E(kin)=6615.740 temperature=499.092 | | Etotal =-8789.640 grad(E)=34.800 E(BOND)=2093.502 E(ANGL)=1571.351 | | E(DIHE)=987.704 E(IMPR)=135.637 E(VDW )=595.673 E(ELEC)=-14216.493 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=37.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.911 E(kin)=36.817 temperature=2.777 | | Etotal =60.919 grad(E)=0.285 E(BOND)=34.789 E(ANGL)=34.534 | | E(DIHE)=9.607 E(IMPR)=3.358 E(VDW )=20.878 E(ELEC)=32.960 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1933.088 E(kin)=6632.397 temperature=500.348 | | Etotal =-8565.485 grad(E)=35.115 E(BOND)=2145.280 E(ANGL)=1580.783 | | E(DIHE)=1026.952 E(IMPR)=134.678 E(VDW )=793.532 E(ELEC)=-14296.151 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=44.174 | | 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 1000 steps ----------------------- | E(kin)+E(total)=345.620 E(kin)=48.349 temperature=3.647 | | Etotal =345.980 grad(E)=0.521 E(BOND)=71.226 E(ANGL)=37.462 | | E(DIHE)=59.952 E(IMPR)=8.524 E(VDW )=116.299 E(ELEC)=201.522 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=8.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2220.437 E(kin)=6610.283 temperature=498.680 | | Etotal =-8830.720 grad(E)=35.086 E(BOND)=2091.228 E(ANGL)=1614.451 | | E(DIHE)=969.085 E(IMPR)=129.972 E(VDW )=693.280 E(ELEC)=-14373.061 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=39.604 | | 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)=-2168.174 E(kin)=6641.085 temperature=501.004 | | Etotal =-8809.259 grad(E)=34.746 E(BOND)=2093.361 E(ANGL)=1586.828 | | E(DIHE)=968.687 E(IMPR)=132.040 E(VDW )=671.828 E(ELEC)=-14309.832 | | E(HARM)=0.000 E(CDIH)=4.252 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)=27.967 E(kin)=42.582 temperature=3.212 | | Etotal =49.717 grad(E)=0.365 E(BOND)=36.468 E(ANGL)=30.782 | | E(DIHE)=6.867 E(IMPR)=7.180 E(VDW )=21.897 E(ELEC)=46.132 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=8.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1944.283 E(kin)=6632.811 temperature=500.380 | | Etotal =-8577.093 grad(E)=35.097 E(BOND)=2142.808 E(ANGL)=1581.071 | | E(DIHE)=1024.178 E(IMPR)=134.552 E(VDW )=787.737 E(ELEC)=-14296.803 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=44.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=341.041 E(kin)=48.126 temperature=3.631 | | Etotal =341.782 grad(E)=0.521 E(BOND)=70.832 E(ANGL)=37.193 | | E(DIHE)=59.828 E(IMPR)=8.483 E(VDW )=116.516 E(ELEC)=196.944 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=8.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2224.294 E(kin)=6563.660 temperature=495.163 | | Etotal =-8787.955 grad(E)=35.249 E(BOND)=2127.607 E(ANGL)=1602.720 | | E(DIHE)=973.323 E(IMPR)=119.176 E(VDW )=677.182 E(ELEC)=-14335.780 | | E(HARM)=0.000 E(CDIH)=10.526 E(NCS )=0.000 E(NOE )=37.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.009 E(kin)=6628.364 temperature=500.044 | | Etotal =-8803.373 grad(E)=34.731 E(BOND)=2090.857 E(ANGL)=1599.220 | | E(DIHE)=964.078 E(IMPR)=131.974 E(VDW )=662.456 E(ELEC)=-14298.752 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=42.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.123 E(kin)=54.705 temperature=4.127 | | Etotal =68.823 grad(E)=0.438 E(BOND)=31.585 E(ANGL)=49.969 | | E(DIHE)=7.190 E(IMPR)=9.982 E(VDW )=18.799 E(ELEC)=40.235 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=6.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1954.770 E(kin)=6632.608 temperature=500.364 | | Etotal =-8587.379 grad(E)=35.081 E(BOND)=2140.446 E(ANGL)=1581.896 | | E(DIHE)=1021.446 E(IMPR)=134.435 E(VDW )=782.042 E(ELEC)=-14296.891 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=44.064 | | 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 1100 steps ----------------------- | E(kin)+E(total)=336.779 E(kin)=48.453 temperature=3.655 | | Etotal =337.553 grad(E)=0.523 E(BOND)=70.367 E(ANGL)=38.056 | | E(DIHE)=59.797 E(IMPR)=8.574 E(VDW )=116.859 E(ELEC)=192.607 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=8.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2260.304 E(kin)=6608.799 temperature=498.568 | | Etotal =-8869.102 grad(E)=34.397 E(BOND)=2026.608 E(ANGL)=1610.984 | | E(DIHE)=989.762 E(IMPR)=134.621 E(VDW )=681.197 E(ELEC)=-14355.374 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=39.226 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.831 E(kin)=6631.730 temperature=500.298 | | Etotal =-8913.560 grad(E)=34.516 E(BOND)=2073.624 E(ANGL)=1579.059 | | E(DIHE)=977.480 E(IMPR)=131.844 E(VDW )=645.228 E(ELEC)=-14365.370 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=38.946 | | 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)=33.223 E(kin)=60.528 temperature=4.566 | | Etotal =65.268 grad(E)=0.509 E(BOND)=35.479 E(ANGL)=42.815 | | E(DIHE)=7.964 E(IMPR)=5.496 E(VDW )=21.878 E(ELEC)=27.259 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1968.990 E(kin)=6632.570 temperature=500.361 | | Etotal =-8601.561 grad(E)=35.056 E(BOND)=2137.541 E(ANGL)=1581.772 | | E(DIHE)=1019.534 E(IMPR)=134.322 E(VDW )=776.094 E(ELEC)=-14299.868 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=43.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=336.133 E(kin)=49.040 temperature=3.700 | | Etotal =337.043 grad(E)=0.535 E(BOND)=70.546 E(ANGL)=38.279 | | E(DIHE)=59.190 E(IMPR)=8.480 E(VDW )=117.735 E(ELEC)=188.976 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2283.650 E(kin)=6604.648 temperature=498.255 | | Etotal =-8888.298 grad(E)=34.380 E(BOND)=2116.083 E(ANGL)=1533.305 | | E(DIHE)=957.856 E(IMPR)=136.178 E(VDW )=651.767 E(ELEC)=-14317.941 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=33.301 | | 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)=-2242.060 E(kin)=6630.245 temperature=500.186 | | Etotal =-8872.305 grad(E)=34.546 E(BOND)=2080.700 E(ANGL)=1600.437 | | E(DIHE)=976.414 E(IMPR)=131.847 E(VDW )=631.643 E(ELEC)=-14342.549 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=43.790 | | 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)=23.734 E(kin)=48.234 temperature=3.639 | | Etotal =53.338 grad(E)=0.349 E(BOND)=41.808 E(ANGL)=38.937 | | E(DIHE)=11.316 E(IMPR)=2.934 E(VDW )=26.328 E(ELEC)=32.567 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1980.368 E(kin)=6632.473 temperature=500.354 | | Etotal =-8612.842 grad(E)=35.035 E(BOND)=2135.173 E(ANGL)=1582.550 | | E(DIHE)=1017.738 E(IMPR)=134.219 E(VDW )=770.075 E(ELEC)=-14301.647 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=43.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=333.585 E(kin)=49.009 temperature=3.697 | | Etotal =334.530 grad(E)=0.538 E(BOND)=70.507 E(ANGL)=38.488 | | E(DIHE)=58.626 E(IMPR)=8.338 E(VDW )=118.937 E(ELEC)=185.313 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2217.659 E(kin)=6731.673 temperature=507.838 | | Etotal =-8949.332 grad(E)=34.251 E(BOND)=2027.211 E(ANGL)=1566.457 | | E(DIHE)=965.050 E(IMPR)=130.992 E(VDW )=673.687 E(ELEC)=-14357.572 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=40.678 | | 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)=-2183.583 E(kin)=6622.808 temperature=499.625 | | Etotal =-8806.392 grad(E)=34.687 E(BOND)=2086.721 E(ANGL)=1597.995 | | E(DIHE)=960.548 E(IMPR)=125.883 E(VDW )=682.498 E(ELEC)=-14303.626 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=38.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.721 E(kin)=59.628 temperature=4.498 | | Etotal =71.006 grad(E)=0.293 E(BOND)=38.890 E(ANGL)=33.168 | | E(DIHE)=6.920 E(IMPR)=8.097 E(VDW )=14.509 E(ELEC)=48.259 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=6.874 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1988.497 E(kin)=6632.087 temperature=500.325 | | Etotal =-8620.584 grad(E)=35.021 E(BOND)=2133.235 E(ANGL)=1583.168 | | E(DIHE)=1015.450 E(IMPR)=133.886 E(VDW )=766.572 E(ELEC)=-14301.726 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=43.606 | | 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 1250 steps ----------------------- | E(kin)+E(total)=329.437 E(kin)=49.514 temperature=3.735 | | Etotal =330.263 grad(E)=0.535 E(BOND)=70.164 E(ANGL)=38.409 | | E(DIHE)=58.541 E(IMPR)=8.487 E(VDW )=117.827 E(ELEC)=181.826 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=8.088 | | 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 473330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2252.791 E(kin)=6546.127 temperature=493.840 | | Etotal =-8798.918 grad(E)=35.167 E(BOND)=2116.176 E(ANGL)=1561.150 | | E(DIHE)=971.440 E(IMPR)=118.866 E(VDW )=618.493 E(ELEC)=-14226.146 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=35.374 | | 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)=-2219.488 E(kin)=6629.867 temperature=500.157 | | Etotal =-8849.355 grad(E)=34.636 E(BOND)=2078.240 E(ANGL)=1591.098 | | E(DIHE)=964.482 E(IMPR)=123.555 E(VDW )=629.672 E(ELEC)=-14289.439 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=48.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.413 E(kin)=45.725 temperature=3.449 | | Etotal =47.772 grad(E)=0.263 E(BOND)=43.839 E(ANGL)=23.632 | | E(DIHE)=4.242 E(IMPR)=8.278 E(VDW )=28.553 E(ELEC)=44.058 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=7.113 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1997.381 E(kin)=6632.001 temperature=500.319 | | Etotal =-8629.383 grad(E)=35.006 E(BOND)=2131.119 E(ANGL)=1583.473 | | E(DIHE)=1013.490 E(IMPR)=133.488 E(VDW )=761.307 E(ELEC)=-14301.253 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=43.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=326.100 E(kin)=49.376 temperature=3.725 | | Etotal =326.959 grad(E)=0.532 E(BOND)=70.139 E(ANGL)=37.978 | | E(DIHE)=58.241 E(IMPR)=8.708 E(VDW )=118.632 E(ELEC)=178.520 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2152.338 E(kin)=6630.826 temperature=500.230 | | Etotal =-8783.165 grad(E)=34.730 E(BOND)=2112.001 E(ANGL)=1564.479 | | E(DIHE)=978.821 E(IMPR)=135.976 E(VDW )=680.233 E(ELEC)=-14293.339 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.757 E(kin)=6616.562 temperature=499.154 | | Etotal =-8823.319 grad(E)=34.673 E(BOND)=2077.706 E(ANGL)=1587.192 | | E(DIHE)=987.672 E(IMPR)=129.525 E(VDW )=637.219 E(ELEC)=-14292.209 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.110 E(kin)=42.366 temperature=3.196 | | Etotal =46.458 grad(E)=0.308 E(BOND)=37.504 E(ANGL)=32.722 | | E(DIHE)=8.101 E(IMPR)=6.780 E(VDW )=19.452 E(ELEC)=25.518 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=7.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2005.136 E(kin)=6631.429 temperature=500.275 | | Etotal =-8636.565 grad(E)=34.994 E(BOND)=2129.141 E(ANGL)=1583.610 | | E(DIHE)=1012.534 E(IMPR)=133.341 E(VDW )=756.711 E(ELEC)=-14300.918 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=43.775 | | 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 1350 steps ----------------------- | E(kin)+E(total)=322.465 E(kin)=49.220 temperature=3.713 | | Etotal =323.054 grad(E)=0.529 E(BOND)=69.936 E(ANGL)=37.803 | | E(DIHE)=57.381 E(IMPR)=8.677 E(VDW )=118.809 E(ELEC)=175.260 | | E(HARM)=0.000 E(CDIH)=2.668 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 472246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2240.836 E(kin)=6617.460 temperature=499.222 | | Etotal =-8858.296 grad(E)=34.572 E(BOND)=2124.073 E(ANGL)=1522.684 | | E(DIHE)=979.770 E(IMPR)=140.517 E(VDW )=615.521 E(ELEC)=-14281.779 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=37.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.804 E(kin)=6638.256 temperature=500.790 | | Etotal =-8816.060 grad(E)=34.728 E(BOND)=2089.132 E(ANGL)=1552.679 | | E(DIHE)=974.531 E(IMPR)=145.075 E(VDW )=628.314 E(ELEC)=-14250.588 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=39.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.685 E(kin)=40.016 temperature=3.019 | | Etotal =57.674 grad(E)=0.288 E(BOND)=37.303 E(ANGL)=25.286 | | E(DIHE)=7.014 E(IMPR)=6.997 E(VDW )=17.171 E(ELEC)=31.094 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2011.303 E(kin)=6631.673 temperature=500.294 | | Etotal =-8642.976 grad(E)=34.984 E(BOND)=2127.712 E(ANGL)=1582.506 | | E(DIHE)=1011.176 E(IMPR)=133.761 E(VDW )=752.125 E(ELEC)=-14299.121 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=43.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=318.356 E(kin)=48.938 temperature=3.692 | | Etotal =319.163 grad(E)=0.525 E(BOND)=69.435 E(ANGL)=37.865 | | E(DIHE)=56.802 E(IMPR)=8.893 E(VDW )=119.121 E(ELEC)=172.455 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2282.025 E(kin)=6662.213 temperature=502.598 | | Etotal =-8944.239 grad(E)=34.143 E(BOND)=2086.940 E(ANGL)=1554.573 | | E(DIHE)=970.641 E(IMPR)=142.605 E(VDW )=688.913 E(ELEC)=-14440.492 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=50.287 | | 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)=-2254.339 E(kin)=6632.696 temperature=500.371 | | Etotal =-8887.035 grad(E)=34.620 E(BOND)=2080.150 E(ANGL)=1557.214 | | E(DIHE)=963.010 E(IMPR)=144.562 E(VDW )=672.107 E(ELEC)=-14350.270 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=41.443 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.063 E(kin)=28.088 temperature=2.119 | | Etotal =31.479 grad(E)=0.257 E(BOND)=23.301 E(ANGL)=29.787 | | E(DIHE)=5.812 E(IMPR)=3.487 E(VDW )=26.280 E(ELEC)=55.326 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2019.683 E(kin)=6631.709 temperature=500.296 | | Etotal =-8651.392 grad(E)=34.972 E(BOND)=2126.072 E(ANGL)=1581.634 | | E(DIHE)=1009.515 E(IMPR)=134.133 E(VDW )=749.366 E(ELEC)=-14300.885 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=43.555 | | 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 1450 steps ----------------------- | E(kin)+E(total)=315.954 E(kin)=48.369 temperature=3.649 | | Etotal =316.812 grad(E)=0.522 E(BOND)=68.913 E(ANGL)=37.898 | | E(DIHE)=56.512 E(IMPR)=8.982 E(VDW )=118.057 E(ELEC)=170.023 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2327.609 E(kin)=6682.288 temperature=504.112 | | Etotal =-9009.898 grad(E)=34.159 E(BOND)=2060.055 E(ANGL)=1543.493 | | E(DIHE)=967.057 E(IMPR)=128.206 E(VDW )=601.909 E(ELEC)=-14351.189 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=36.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.184 E(kin)=6634.259 temperature=500.489 | | Etotal =-8926.442 grad(E)=34.626 E(BOND)=2076.077 E(ANGL)=1561.224 | | E(DIHE)=973.487 E(IMPR)=140.156 E(VDW )=638.431 E(ELEC)=-14362.789 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=41.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.481 E(kin)=31.622 temperature=2.386 | | Etotal =36.251 grad(E)=0.273 E(BOND)=29.000 E(ANGL)=17.735 | | E(DIHE)=3.558 E(IMPR)=5.324 E(VDW )=28.342 E(ELEC)=39.828 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=5.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2028.767 E(kin)=6631.794 temperature=500.303 | | Etotal =-8660.560 grad(E)=34.960 E(BOND)=2124.406 E(ANGL)=1580.953 | | E(DIHE)=1008.314 E(IMPR)=134.334 E(VDW )=745.668 E(ELEC)=-14302.948 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=43.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=314.481 E(kin)=47.907 temperature=3.614 | | Etotal =315.445 grad(E)=0.520 E(BOND)=68.551 E(ANGL)=37.580 | | E(DIHE)=55.941 E(IMPR)=8.950 E(VDW )=117.882 E(ELEC)=167.692 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2219.984 E(kin)=6584.162 temperature=496.710 | | Etotal =-8804.146 grad(E)=34.355 E(BOND)=2063.201 E(ANGL)=1586.865 | | E(DIHE)=965.367 E(IMPR)=143.017 E(VDW )=767.999 E(ELEC)=-14376.270 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=43.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2298.642 E(kin)=6611.755 temperature=498.791 | | Etotal =-8910.398 grad(E)=34.547 E(BOND)=2067.580 E(ANGL)=1560.768 | | E(DIHE)=961.140 E(IMPR)=130.615 E(VDW )=646.501 E(ELEC)=-14322.441 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=40.555 | | 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)=30.996 E(kin)=46.650 temperature=3.519 | | Etotal =63.893 grad(E)=0.427 E(BOND)=34.528 E(ANGL)=26.376 | | E(DIHE)=9.034 E(IMPR)=4.321 E(VDW )=45.615 E(ELEC)=35.076 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2037.472 E(kin)=6631.147 temperature=500.254 | | Etotal =-8668.619 grad(E)=34.947 E(BOND)=2122.573 E(ANGL)=1580.302 | | E(DIHE)=1006.793 E(IMPR)=134.214 E(VDW )=742.469 E(ELEC)=-14303.577 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=43.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=313.070 E(kin)=47.998 temperature=3.621 | | Etotal =313.649 grad(E)=0.522 E(BOND)=68.461 E(ANGL)=37.442 | | E(DIHE)=55.683 E(IMPR)=8.863 E(VDW )=117.567 E(ELEC)=165.121 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2255.189 E(kin)=6606.584 temperature=498.401 | | Etotal =-8861.773 grad(E)=34.581 E(BOND)=2075.927 E(ANGL)=1586.050 | | E(DIHE)=960.845 E(IMPR)=142.836 E(VDW )=679.144 E(ELEC)=-14350.250 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=41.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.560 E(kin)=6633.594 temperature=500.439 | | Etotal =-8868.154 grad(E)=34.629 E(BOND)=2073.869 E(ANGL)=1576.778 | | E(DIHE)=969.418 E(IMPR)=139.081 E(VDW )=655.891 E(ELEC)=-14321.559 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=34.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.344 E(kin)=38.484 temperature=2.903 | | Etotal =43.439 grad(E)=0.284 E(BOND)=30.159 E(ANGL)=35.467 | | E(DIHE)=10.122 E(IMPR)=4.107 E(VDW )=41.108 E(ELEC)=22.999 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2043.631 E(kin)=6631.224 temperature=500.260 | | Etotal =-8674.855 grad(E)=34.937 E(BOND)=2121.051 E(ANGL)=1580.192 | | E(DIHE)=1005.625 E(IMPR)=134.366 E(VDW )=739.764 E(ELEC)=-14304.139 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=43.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=310.077 E(kin)=47.731 temperature=3.601 | | Etotal =310.751 grad(E)=0.519 E(BOND)=68.123 E(ANGL)=37.387 | | E(DIHE)=55.219 E(IMPR)=8.794 E(VDW )=116.918 E(ELEC)=162.602 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2153.224 E(kin)=6613.074 temperature=498.891 | | Etotal =-8766.298 grad(E)=34.798 E(BOND)=2052.644 E(ANGL)=1611.738 | | E(DIHE)=972.077 E(IMPR)=135.642 E(VDW )=656.541 E(ELEC)=-14240.566 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=42.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.535 E(kin)=6615.467 temperature=499.071 | | Etotal =-8824.002 grad(E)=34.698 E(BOND)=2079.843 E(ANGL)=1560.339 | | E(DIHE)=971.380 E(IMPR)=134.786 E(VDW )=726.619 E(ELEC)=-14346.665 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=46.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.539 E(kin)=36.626 temperature=2.763 | | Etotal =44.627 grad(E)=0.290 E(BOND)=29.359 E(ANGL)=30.610 | | E(DIHE)=4.692 E(IMPR)=5.759 E(VDW )=32.431 E(ELEC)=52.934 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=6.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2048.628 E(kin)=6630.746 temperature=500.224 | | Etotal =-8679.374 grad(E)=34.930 E(BOND)=2119.802 E(ANGL)=1579.590 | | E(DIHE)=1004.587 E(IMPR)=134.379 E(VDW )=739.365 E(ELEC)=-14305.428 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=43.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=306.671 E(kin)=47.510 temperature=3.584 | | Etotal =307.171 grad(E)=0.516 E(BOND)=67.647 E(ANGL)=37.355 | | E(DIHE)=54.698 E(IMPR)=8.718 E(VDW )=115.293 E(ELEC)=160.550 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2088.386 E(kin)=6655.225 temperature=502.071 | | Etotal =-8743.611 grad(E)=35.034 E(BOND)=2089.124 E(ANGL)=1605.254 | | E(DIHE)=959.774 E(IMPR)=147.062 E(VDW )=527.516 E(ELEC)=-14112.367 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=34.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.602 E(kin)=6622.336 temperature=499.589 | | Etotal =-8737.938 grad(E)=34.806 E(BOND)=2082.163 E(ANGL)=1586.956 | | E(DIHE)=959.915 E(IMPR)=146.776 E(VDW )=564.215 E(ELEC)=-14121.667 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=39.613 | | 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)=26.245 E(kin)=40.249 temperature=3.036 | | Etotal =48.022 grad(E)=0.389 E(BOND)=36.225 E(ANGL)=26.175 | | E(DIHE)=7.593 E(IMPR)=8.602 E(VDW )=32.655 E(ELEC)=57.641 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2050.598 E(kin)=6630.499 temperature=500.205 | | Etotal =-8681.097 grad(E)=34.926 E(BOND)=2118.695 E(ANGL)=1579.807 | | E(DIHE)=1003.273 E(IMPR)=134.743 E(VDW )=734.214 E(ELEC)=-14300.023 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=43.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=302.373 E(kin)=47.334 temperature=3.571 | | Etotal =302.893 grad(E)=0.513 E(BOND)=67.235 E(ANGL)=37.095 | | E(DIHE)=54.429 E(IMPR)=8.963 E(VDW )=117.510 E(ELEC)=161.492 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2222.593 E(kin)=6644.141 temperature=501.234 | | Etotal =-8866.734 grad(E)=34.547 E(BOND)=2035.497 E(ANGL)=1570.513 | | E(DIHE)=952.958 E(IMPR)=125.471 E(VDW )=530.220 E(ELEC)=-14123.134 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=38.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.396 E(kin)=6643.447 temperature=501.182 | | Etotal =-8792.842 grad(E)=34.719 E(BOND)=2074.814 E(ANGL)=1564.405 | | E(DIHE)=953.810 E(IMPR)=133.641 E(VDW )=571.861 E(ELEC)=-14136.581 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=39.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.525 E(kin)=45.463 temperature=3.430 | | Etotal =66.689 grad(E)=0.326 E(BOND)=37.710 E(ANGL)=27.140 | | E(DIHE)=3.190 E(IMPR)=8.675 E(VDW )=42.935 E(ELEC)=42.816 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=8.753 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2053.421 E(kin)=6630.869 temperature=500.233 | | Etotal =-8684.290 grad(E)=34.920 E(BOND)=2117.441 E(ANGL)=1579.367 | | E(DIHE)=1001.860 E(IMPR)=134.712 E(VDW )=729.575 E(ELEC)=-14295.353 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=42.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=298.584 E(kin)=47.330 temperature=3.571 | | Etotal =299.327 grad(E)=0.509 E(BOND)=66.974 E(ANGL)=36.937 | | E(DIHE)=54.278 E(IMPR)=8.956 E(VDW )=119.157 E(ELEC)=161.643 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=7.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2179.988 E(kin)=6713.436 temperature=506.462 | | Etotal =-8893.423 grad(E)=34.606 E(BOND)=2042.610 E(ANGL)=1533.365 | | E(DIHE)=962.679 E(IMPR)=135.286 E(VDW )=498.537 E(ELEC)=-14110.690 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=39.669 | | 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)=-2157.725 E(kin)=6625.551 temperature=499.832 | | Etotal =-8783.276 grad(E)=34.653 E(BOND)=2065.195 E(ANGL)=1551.579 | | E(DIHE)=948.656 E(IMPR)=130.969 E(VDW )=560.205 E(ELEC)=-14084.293 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=39.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.980 E(kin)=50.213 temperature=3.788 | | Etotal =63.357 grad(E)=0.235 E(BOND)=34.111 E(ANGL)=23.672 | | E(DIHE)=9.509 E(IMPR)=2.698 E(VDW )=36.540 E(ELEC)=30.924 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2056.318 E(kin)=6630.721 temperature=500.222 | | Etotal =-8687.039 grad(E)=34.913 E(BOND)=2115.990 E(ANGL)=1578.595 | | E(DIHE)=1000.382 E(IMPR)=134.608 E(VDW )=724.870 E(ELEC)=-14289.490 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=42.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=295.015 E(kin)=47.421 temperature=3.577 | | Etotal =295.777 grad(E)=0.506 E(BOND)=66.835 E(ANGL)=36.917 | | E(DIHE)=54.252 E(IMPR)=8.864 E(VDW )=120.896 E(ELEC)=163.194 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=7.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2191.295 E(kin)=6562.534 temperature=495.078 | | Etotal =-8753.829 grad(E)=34.807 E(BOND)=2026.157 E(ANGL)=1627.451 | | E(DIHE)=964.860 E(IMPR)=129.706 E(VDW )=626.368 E(ELEC)=-14184.547 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=54.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.897 E(kin)=6625.164 temperature=499.803 | | Etotal =-8843.061 grad(E)=34.497 E(BOND)=2054.737 E(ANGL)=1567.221 | | E(DIHE)=960.215 E(IMPR)=135.447 E(VDW )=555.526 E(ELEC)=-14165.762 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=45.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.412 E(kin)=37.021 temperature=2.793 | | Etotal =40.747 grad(E)=0.233 E(BOND)=36.277 E(ANGL)=28.924 | | E(DIHE)=4.700 E(IMPR)=5.287 E(VDW )=30.908 E(ELEC)=27.698 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=5.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2060.685 E(kin)=6630.571 temperature=500.211 | | Etotal =-8691.256 grad(E)=34.902 E(BOND)=2114.334 E(ANGL)=1578.288 | | E(DIHE)=999.296 E(IMPR)=134.630 E(VDW )=720.294 E(ELEC)=-14286.146 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=42.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=292.194 E(kin)=47.178 temperature=3.559 | | Etotal =292.924 grad(E)=0.505 E(BOND)=66.936 E(ANGL)=36.770 | | E(DIHE)=53.914 E(IMPR)=8.788 E(VDW )=122.477 E(ELEC)=162.283 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=7.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2147.681 E(kin)=6688.994 temperature=504.618 | | Etotal =-8836.675 grad(E)=34.340 E(BOND)=2039.673 E(ANGL)=1527.384 | | E(DIHE)=978.846 E(IMPR)=137.256 E(VDW )=549.469 E(ELEC)=-14117.073 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=42.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.580 E(kin)=6625.382 temperature=499.819 | | Etotal =-8754.962 grad(E)=34.525 E(BOND)=2057.527 E(ANGL)=1585.873 | | E(DIHE)=971.601 E(IMPR)=139.850 E(VDW )=643.781 E(ELEC)=-14196.999 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=38.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.309 E(kin)=40.828 temperature=3.080 | | Etotal =42.893 grad(E)=0.238 E(BOND)=34.551 E(ANGL)=33.342 | | E(DIHE)=4.840 E(IMPR)=6.295 E(VDW )=54.512 E(ELEC)=52.587 | | E(HARM)=0.000 E(CDIH)=1.581 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 1900 steps ----------------------------- | E(kin)+E(total)=-2062.498 E(kin)=6630.434 temperature=500.200 | | Etotal =-8692.933 grad(E)=34.892 E(BOND)=2112.839 E(ANGL)=1578.487 | | E(DIHE)=998.568 E(IMPR)=134.768 E(VDW )=718.280 E(ELEC)=-14283.800 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=42.858 | | 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 1900 steps ----------------------- | E(kin)+E(total)=288.564 E(kin)=47.030 temperature=3.548 | | Etotal =289.308 grad(E)=0.503 E(BOND)=66.907 E(ANGL)=36.704 | | E(DIHE)=53.390 E(IMPR)=8.771 E(VDW )=121.795 E(ELEC)=160.994 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2070.396 E(kin)=6610.756 temperature=498.716 | | Etotal =-8681.152 grad(E)=34.701 E(BOND)=2114.275 E(ANGL)=1541.809 | | E(DIHE)=965.119 E(IMPR)=120.483 E(VDW )=612.552 E(ELEC)=-14083.208 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=45.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.535 E(kin)=6616.174 temperature=499.125 | | Etotal =-8720.709 grad(E)=34.582 E(BOND)=2059.646 E(ANGL)=1564.967 | | E(DIHE)=962.825 E(IMPR)=129.574 E(VDW )=590.332 E(ELEC)=-14070.002 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=38.236 | | 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)=39.922 E(kin)=38.542 temperature=2.908 | | Etotal =51.482 grad(E)=0.277 E(BOND)=34.724 E(ANGL)=19.062 | | E(DIHE)=7.592 E(IMPR)=6.262 E(VDW )=46.291 E(ELEC)=36.670 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2063.576 E(kin)=6630.069 temperature=500.173 | | Etotal =-8693.645 grad(E)=34.884 E(BOND)=2111.476 E(ANGL)=1578.141 | | E(DIHE)=997.651 E(IMPR)=134.635 E(VDW )=714.999 E(ELEC)=-14278.318 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=42.740 | | 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 1950 steps ----------------------- | E(kin)+E(total)=284.989 E(kin)=46.885 temperature=3.537 | | Etotal =285.727 grad(E)=0.501 E(BOND)=66.809 E(ANGL)=36.422 | | E(DIHE)=53.017 E(IMPR)=8.754 E(VDW )=122.138 E(ELEC)=162.576 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=7.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2149.305 E(kin)=6717.841 temperature=506.794 | | Etotal =-8867.146 grad(E)=34.122 E(BOND)=2020.835 E(ANGL)=1515.391 | | E(DIHE)=963.135 E(IMPR)=126.113 E(VDW )=548.032 E(ELEC)=-14092.018 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=49.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.173 E(kin)=6639.566 temperature=500.889 | | Etotal =-8719.738 grad(E)=34.642 E(BOND)=2064.901 E(ANGL)=1564.428 | | E(DIHE)=961.747 E(IMPR)=124.815 E(VDW )=618.487 E(ELEC)=-14099.861 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=42.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.179 E(kin)=43.079 temperature=3.250 | | Etotal =55.979 grad(E)=0.195 E(BOND)=29.116 E(ANGL)=22.720 | | E(DIHE)=3.561 E(IMPR)=3.510 E(VDW )=27.751 E(ELEC)=22.699 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.974 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2063.991 E(kin)=6630.306 temperature=500.191 | | Etotal =-8694.297 grad(E)=34.878 E(BOND)=2110.311 E(ANGL)=1577.798 | | E(DIHE)=996.754 E(IMPR)=134.389 E(VDW )=712.587 E(ELEC)=-14273.857 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=42.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=281.454 E(kin)=46.818 temperature=3.532 | | Etotal =282.301 grad(E)=0.497 E(BOND)=66.528 E(ANGL)=36.206 | | E(DIHE)=52.652 E(IMPR)=8.797 E(VDW )=121.619 E(ELEC)=162.970 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=7.708 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4447 SELRPN: 0 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.04573 0.05446 0.00490 ang. mom. [amu A/ps] : 19849.52532-106329.53277 12292.38158 kin. ener. [Kcal/mol] : 1.35016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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 9220 exclusions, 2702 interactions(1-4) and 6518 GB exclusions NBONDS: found 468299 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)=-1430.557 E(kin)=6736.728 temperature=508.219 | | Etotal =-8167.284 grad(E)=33.807 E(BOND)=1996.270 E(ANGL)=1547.282 | | E(DIHE)=1605.225 E(IMPR)=176.558 E(VDW )=548.032 E(ELEC)=-14092.018 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=49.183 | | 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 468330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1507.253 E(kin)=6643.687 temperature=501.200 | | Etotal =-8150.939 grad(E)=34.428 E(BOND)=2044.480 E(ANGL)=1552.191 | | E(DIHE)=1518.833 E(IMPR)=161.841 E(VDW )=590.026 E(ELEC)=-14065.615 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=40.970 | | 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)=-1446.535 E(kin)=6636.426 temperature=500.652 | | Etotal =-8082.962 grad(E)=34.951 E(BOND)=2036.365 E(ANGL)=1615.628 | | E(DIHE)=1544.767 E(IMPR)=158.156 E(VDW )=569.045 E(ELEC)=-14056.346 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=45.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.312 E(kin)=49.289 temperature=3.718 | | Etotal =65.218 grad(E)=0.451 E(BOND)=41.411 E(ANGL)=40.209 | | E(DIHE)=20.503 E(IMPR)=8.200 E(VDW )=16.641 E(ELEC)=28.445 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=3.304 | | 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 468550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1430.347 E(kin)=6622.517 temperature=499.603 | | Etotal =-8052.864 grad(E)=34.668 E(BOND)=2024.158 E(ANGL)=1585.938 | | E(DIHE)=1515.406 E(IMPR)=175.089 E(VDW )=504.661 E(ELEC)=-13918.671 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=55.301 | | 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)=-1454.188 E(kin)=6618.137 temperature=499.273 | | Etotal =-8072.325 grad(E)=34.895 E(BOND)=2033.351 E(ANGL)=1609.598 | | E(DIHE)=1520.525 E(IMPR)=162.795 E(VDW )=543.918 E(ELEC)=-13993.492 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=46.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.289 E(kin)=40.325 temperature=3.042 | | Etotal =43.976 grad(E)=0.254 E(BOND)=31.547 E(ANGL)=36.880 | | E(DIHE)=6.335 E(IMPR)=5.177 E(VDW )=51.043 E(ELEC)=58.414 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=5.796 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1450.362 E(kin)=6627.281 temperature=499.962 | | Etotal =-8077.643 grad(E)=34.923 E(BOND)=2034.858 E(ANGL)=1612.613 | | E(DIHE)=1532.646 E(IMPR)=160.476 E(VDW )=556.482 E(ELEC)=-14024.919 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=45.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=33.078 E(kin)=45.950 temperature=3.466 | | Etotal =55.874 grad(E)=0.367 E(BOND)=36.842 E(ANGL)=38.698 | | E(DIHE)=19.421 E(IMPR)=7.239 E(VDW )=39.987 E(ELEC)=55.662 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=4.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1502.431 E(kin)=6616.414 temperature=499.143 | | Etotal =-8118.844 grad(E)=34.792 E(BOND)=2014.710 E(ANGL)=1594.802 | | E(DIHE)=1512.752 E(IMPR)=181.228 E(VDW )=469.416 E(ELEC)=-13933.244 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=37.574 | | 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)=-1472.850 E(kin)=6637.178 temperature=500.709 | | Etotal =-8110.028 grad(E)=34.896 E(BOND)=2037.165 E(ANGL)=1588.667 | | E(DIHE)=1517.374 E(IMPR)=177.932 E(VDW )=502.022 E(ELEC)=-13974.718 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=37.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.443 E(kin)=30.665 temperature=2.313 | | Etotal =38.022 grad(E)=0.243 E(BOND)=20.672 E(ANGL)=25.679 | | E(DIHE)=10.419 E(IMPR)=4.902 E(VDW )=27.577 E(ELEC)=33.789 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=7.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1457.858 E(kin)=6630.580 temperature=500.211 | | Etotal =-8088.438 grad(E)=34.914 E(BOND)=2035.627 E(ANGL)=1604.631 | | E(DIHE)=1527.555 E(IMPR)=166.294 E(VDW )=538.328 E(ELEC)=-14008.185 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=43.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=33.627 E(kin)=41.747 temperature=3.149 | | Etotal =52.880 grad(E)=0.331 E(BOND)=32.381 E(ANGL)=36.682 | | E(DIHE)=18.425 E(IMPR)=10.520 E(VDW )=44.481 E(ELEC)=54.828 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1448.084 E(kin)=6650.667 temperature=501.727 | | Etotal =-8098.751 grad(E)=34.805 E(BOND)=1990.416 E(ANGL)=1639.028 | | E(DIHE)=1494.223 E(IMPR)=154.527 E(VDW )=539.604 E(ELEC)=-13960.371 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=37.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.257 E(kin)=6622.556 temperature=499.606 | | Etotal =-8083.813 grad(E)=34.876 E(BOND)=2032.580 E(ANGL)=1593.512 | | E(DIHE)=1507.859 E(IMPR)=160.985 E(VDW )=537.334 E(ELEC)=-13960.075 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=39.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.384 E(kin)=30.895 temperature=2.331 | | Etotal =33.617 grad(E)=0.186 E(BOND)=32.429 E(ANGL)=36.550 | | E(DIHE)=9.838 E(IMPR)=6.829 E(VDW )=29.620 E(ELEC)=21.945 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1458.708 E(kin)=6628.574 temperature=500.060 | | Etotal =-8087.282 grad(E)=34.905 E(BOND)=2034.865 E(ANGL)=1601.851 | | E(DIHE)=1522.631 E(IMPR)=164.967 E(VDW )=538.080 E(ELEC)=-13996.158 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=42.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=31.057 E(kin)=39.469 temperature=2.978 | | Etotal =48.823 grad(E)=0.302 E(BOND)=32.420 E(ANGL)=36.964 | | E(DIHE)=18.749 E(IMPR)=9.997 E(VDW )=41.273 E(ELEC)=53.000 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=6.584 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.01781 -0.00944 -0.02317 ang. mom. [amu A/ps] : -57139.17291-112994.36457 108998.18020 kin. ener. [Kcal/mol] : 0.25054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-1778.150 E(kin)=6247.948 temperature=471.346 | | Etotal =-8026.098 grad(E)=34.491 E(BOND)=1963.965 E(ANGL)=1676.321 | | E(DIHE)=1494.223 E(IMPR)=216.338 E(VDW )=539.604 E(ELEC)=-13960.371 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=37.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2015.259 E(kin)=6343.609 temperature=478.562 | | Etotal =-8358.867 grad(E)=33.561 E(BOND)=1816.224 E(ANGL)=1624.981 | | E(DIHE)=1495.273 E(IMPR)=187.589 E(VDW )=526.811 E(ELEC)=-14056.046 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=44.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1973.496 E(kin)=6326.573 temperature=477.277 | | Etotal =-8300.068 grad(E)=33.826 E(BOND)=1922.880 E(ANGL)=1538.517 | | E(DIHE)=1502.939 E(IMPR)=187.946 E(VDW )=543.308 E(ELEC)=-14049.132 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=49.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.847 E(kin)=60.170 temperature=4.539 | | Etotal =86.507 grad(E)=0.257 E(BOND)=50.049 E(ANGL)=41.456 | | E(DIHE)=9.081 E(IMPR)=11.758 E(VDW )=21.367 E(ELEC)=56.169 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2106.757 E(kin)=6284.058 temperature=474.070 | | Etotal =-8390.814 grad(E)=34.177 E(BOND)=1909.158 E(ANGL)=1613.235 | | E(DIHE)=1500.956 E(IMPR)=175.661 E(VDW )=681.543 E(ELEC)=-14334.003 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=57.976 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2042.540 E(kin)=6308.642 temperature=475.924 | | Etotal =-8351.182 grad(E)=33.735 E(BOND)=1920.108 E(ANGL)=1533.669 | | E(DIHE)=1499.751 E(IMPR)=189.554 E(VDW )=606.507 E(ELEC)=-14146.741 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=41.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.958 E(kin)=43.700 temperature=3.297 | | Etotal =55.271 grad(E)=0.299 E(BOND)=44.489 E(ANGL)=36.637 | | E(DIHE)=7.288 E(IMPR)=8.546 E(VDW )=62.638 E(ELEC)=101.011 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=5.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2008.018 E(kin)=6317.607 temperature=476.601 | | Etotal =-8325.625 grad(E)=33.781 E(BOND)=1921.494 E(ANGL)=1536.093 | | E(DIHE)=1501.345 E(IMPR)=188.750 E(VDW )=574.907 E(ELEC)=-14097.937 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=45.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=79.024 E(kin)=53.343 temperature=4.024 | | Etotal =76.957 grad(E)=0.283 E(BOND)=47.371 E(ANGL)=39.196 | | E(DIHE)=8.386 E(IMPR)=10.310 E(VDW )=56.468 E(ELEC)=95.189 | | E(HARM)=0.000 E(CDIH)=2.194 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 | ------------------------------------------------------------------------------- NBONDS: found 472336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2245.881 E(kin)=6357.925 temperature=479.642 | | Etotal =-8603.806 grad(E)=33.185 E(BOND)=1803.894 E(ANGL)=1536.389 | | E(DIHE)=1500.485 E(IMPR)=169.462 E(VDW )=622.997 E(ELEC)=-14284.141 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=42.820 | | 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)=-2247.675 E(kin)=6313.734 temperature=476.308 | | Etotal =-8561.409 grad(E)=33.371 E(BOND)=1894.814 E(ANGL)=1511.412 | | E(DIHE)=1512.503 E(IMPR)=169.779 E(VDW )=629.792 E(ELEC)=-14329.439 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=44.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.553 E(kin)=57.334 temperature=4.325 | | Etotal =53.745 grad(E)=0.366 E(BOND)=39.602 E(ANGL)=40.456 | | E(DIHE)=6.702 E(IMPR)=4.536 E(VDW )=15.052 E(ELEC)=34.357 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2087.904 E(kin)=6316.316 temperature=476.503 | | Etotal =-8404.220 grad(E)=33.644 E(BOND)=1912.601 E(ANGL)=1527.866 | | E(DIHE)=1505.064 E(IMPR)=182.426 E(VDW )=593.202 E(ELEC)=-14175.104 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=45.196 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.968 E(kin)=54.736 temperature=4.129 | | Etotal =131.397 grad(E)=0.368 E(BOND)=46.658 E(ANGL)=41.293 | | E(DIHE)=9.462 E(IMPR)=12.558 E(VDW )=53.578 E(ELEC)=135.439 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=6.302 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2255.294 E(kin)=6293.032 temperature=474.747 | | Etotal =-8548.326 grad(E)=33.278 E(BOND)=1887.985 E(ANGL)=1509.425 | | E(DIHE)=1510.964 E(IMPR)=207.136 E(VDW )=650.571 E(ELEC)=-14355.562 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=40.304 | | 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)=-2290.828 E(kin)=6296.094 temperature=474.978 | | Etotal =-8586.922 grad(E)=33.323 E(BOND)=1886.853 E(ANGL)=1513.821 | | E(DIHE)=1507.349 E(IMPR)=183.468 E(VDW )=655.800 E(ELEC)=-14386.212 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=46.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.018 E(kin)=34.809 temperature=2.626 | | Etotal =40.695 grad(E)=0.286 E(BOND)=34.828 E(ANGL)=34.008 | | E(DIHE)=5.677 E(IMPR)=11.226 E(VDW )=12.393 E(ELEC)=29.582 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2138.635 E(kin)=6311.261 temperature=476.122 | | Etotal =-8449.895 grad(E)=33.564 E(BOND)=1906.164 E(ANGL)=1524.355 | | E(DIHE)=1505.635 E(IMPR)=182.687 E(VDW )=608.852 E(ELEC)=-14227.881 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=45.635 | | E(COUP)=0.000 E(CARB)=0.000 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)=145.306 E(kin)=51.250 temperature=3.866 | | Etotal =140.078 grad(E)=0.376 E(BOND)=45.390 E(ANGL)=40.062 | | E(DIHE)=8.728 E(IMPR)=12.247 E(VDW )=54.093 E(ELEC)=149.442 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.06955 -0.05347 -0.01295 ang. mom. [amu A/ps] : 97646.92134 142573.52324-172890.62032 kin. ener. [Kcal/mol] : 2.08969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-2612.106 E(kin)=5846.696 temperature=441.075 | | Etotal =-8458.802 grad(E)=32.967 E(BOND)=1859.755 E(ANGL)=1544.325 | | E(DIHE)=1510.964 E(IMPR)=289.991 E(VDW )=650.571 E(ELEC)=-14355.562 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=40.304 | | 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 474421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2763.126 E(kin)=6017.509 temperature=453.961 | | Etotal =-8780.635 grad(E)=32.823 E(BOND)=1822.805 E(ANGL)=1479.886 | | E(DIHE)=1510.074 E(IMPR)=197.593 E(VDW )=637.261 E(ELEC)=-14478.275 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=44.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.481 E(kin)=5987.590 temperature=451.704 | | Etotal =-8659.071 grad(E)=32.818 E(BOND)=1865.319 E(ANGL)=1469.830 | | E(DIHE)=1509.432 E(IMPR)=217.259 E(VDW )=622.939 E(ELEC)=-14394.545 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=46.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.701 E(kin)=38.784 temperature=2.926 | | Etotal =77.289 grad(E)=0.238 E(BOND)=36.621 E(ANGL)=32.955 | | E(DIHE)=7.081 E(IMPR)=18.681 E(VDW )=23.727 E(ELEC)=55.027 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2869.583 E(kin)=6001.936 temperature=452.786 | | Etotal =-8871.518 grad(E)=32.211 E(BOND)=1776.472 E(ANGL)=1475.189 | | E(DIHE)=1493.463 E(IMPR)=205.751 E(VDW )=662.063 E(ELEC)=-14531.756 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=43.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2855.779 E(kin)=5976.701 temperature=450.883 | | Etotal =-8832.480 grad(E)=32.564 E(BOND)=1838.311 E(ANGL)=1449.074 | | E(DIHE)=1504.304 E(IMPR)=197.058 E(VDW )=652.053 E(ELEC)=-14520.636 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=42.563 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.785 E(kin)=45.741 temperature=3.451 | | Etotal =43.710 grad(E)=0.255 E(BOND)=35.385 E(ANGL)=25.354 | | E(DIHE)=9.536 E(IMPR)=4.592 E(VDW )=31.583 E(ELEC)=29.427 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2763.630 E(kin)=5982.146 temperature=451.293 | | Etotal =-8745.775 grad(E)=32.691 E(BOND)=1851.815 E(ANGL)=1459.452 | | E(DIHE)=1506.868 E(IMPR)=207.158 E(VDW )=637.496 E(ELEC)=-14457.590 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=44.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.617 E(kin)=42.754 temperature=3.225 | | Etotal =107.050 grad(E)=0.277 E(BOND)=38.457 E(ANGL)=31.179 | | E(DIHE)=8.782 E(IMPR)=16.943 E(VDW )=31.498 E(ELEC)=76.953 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=5.550 | | 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 474874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2829.301 E(kin)=6021.093 temperature=454.232 | | Etotal =-8850.393 grad(E)=32.353 E(BOND)=1787.997 E(ANGL)=1430.986 | | E(DIHE)=1501.512 E(IMPR)=213.298 E(VDW )=714.535 E(ELEC)=-14540.106 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=39.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.081 E(kin)=5960.724 temperature=449.677 | | Etotal =-8833.805 grad(E)=32.565 E(BOND)=1841.191 E(ANGL)=1435.375 | | E(DIHE)=1500.130 E(IMPR)=212.957 E(VDW )=701.994 E(ELEC)=-14577.908 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=48.799 | | 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)=20.780 E(kin)=35.654 temperature=2.690 | | Etotal =39.941 grad(E)=0.166 E(BOND)=33.798 E(ANGL)=26.440 | | E(DIHE)=11.287 E(IMPR)=4.910 E(VDW )=22.656 E(ELEC)=56.779 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=8.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2800.114 E(kin)=5975.005 temperature=450.755 | | Etotal =-8775.119 grad(E)=32.649 E(BOND)=1848.274 E(ANGL)=1451.426 | | E(DIHE)=1504.622 E(IMPR)=209.091 E(VDW )=658.995 E(ELEC)=-14497.696 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=46.010 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.206 E(kin)=41.765 temperature=3.151 | | Etotal =99.467 grad(E)=0.253 E(BOND)=37.307 E(ANGL)=31.780 | | E(DIHE)=10.197 E(IMPR)=14.383 E(VDW )=41.916 E(ELEC)=90.771 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2956.111 E(kin)=5986.199 temperature=451.599 | | Etotal =-8942.310 grad(E)=32.094 E(BOND)=1837.001 E(ANGL)=1369.136 | | E(DIHE)=1497.272 E(IMPR)=209.693 E(VDW )=682.723 E(ELEC)=-14588.532 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=47.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2929.293 E(kin)=5979.423 temperature=451.088 | | Etotal =-8908.716 grad(E)=32.516 E(BOND)=1837.334 E(ANGL)=1418.191 | | E(DIHE)=1504.363 E(IMPR)=208.422 E(VDW )=651.154 E(ELEC)=-14583.215 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=52.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.492 E(kin)=40.378 temperature=3.046 | | Etotal =50.744 grad(E)=0.272 E(BOND)=42.606 E(ANGL)=30.495 | | E(DIHE)=8.258 E(IMPR)=5.690 E(VDW )=42.630 E(ELEC)=60.344 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2832.408 E(kin)=5976.110 temperature=450.838 | | Etotal =-8808.518 grad(E)=32.616 E(BOND)=1845.539 E(ANGL)=1443.117 | | E(DIHE)=1504.557 E(IMPR)=208.924 E(VDW )=657.035 E(ELEC)=-14519.076 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=47.516 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.653 E(kin)=41.466 temperature=3.128 | | Etotal =106.820 grad(E)=0.264 E(BOND)=38.989 E(ANGL)=34.599 | | E(DIHE)=9.749 E(IMPR)=12.780 E(VDW )=42.232 E(ELEC)=91.985 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=7.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.00296 0.04019 0.03199 ang. mom. [amu A/ps] : 115054.72399 -67601.96308-172221.40955 kin. ener. [Kcal/mol] : 0.70360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-3164.338 E(kin)=5685.377 temperature=428.905 | | Etotal =-8849.715 grad(E)=31.871 E(BOND)=1812.871 E(ANGL)=1401.984 | | E(DIHE)=1497.272 E(IMPR)=293.571 E(VDW )=682.723 E(ELEC)=-14588.532 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=47.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3438.553 E(kin)=5668.097 temperature=427.602 | | Etotal =-9106.650 grad(E)=31.632 E(BOND)=1801.687 E(ANGL)=1332.868 | | E(DIHE)=1497.440 E(IMPR)=242.594 E(VDW )=680.677 E(ELEC)=-14692.499 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=29.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3375.759 E(kin)=5667.758 temperature=427.576 | | Etotal =-9043.516 grad(E)=31.685 E(BOND)=1823.099 E(ANGL)=1359.987 | | E(DIHE)=1502.263 E(IMPR)=247.986 E(VDW )=639.513 E(ELEC)=-14667.190 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=47.650 | | 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 50 steps ----------------------- | E(kin)+E(total)=86.045 E(kin)=49.962 temperature=3.769 | | Etotal =66.006 grad(E)=0.236 E(BOND)=32.720 E(ANGL)=34.526 | | E(DIHE)=10.466 E(IMPR)=10.601 E(VDW )=25.783 E(ELEC)=32.046 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3537.527 E(kin)=5616.161 temperature=423.684 | | Etotal =-9153.688 grad(E)=31.778 E(BOND)=1807.420 E(ANGL)=1348.421 | | E(DIHE)=1495.079 E(IMPR)=216.365 E(VDW )=716.544 E(ELEC)=-14781.775 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=37.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.814 E(kin)=5644.980 temperature=425.858 | | Etotal =-9133.794 grad(E)=31.520 E(BOND)=1801.359 E(ANGL)=1332.939 | | E(DIHE)=1495.016 E(IMPR)=221.898 E(VDW )=701.717 E(ELEC)=-14735.005 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=45.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.501 E(kin)=37.289 temperature=2.813 | | Etotal =43.835 grad(E)=0.181 E(BOND)=26.153 E(ANGL)=16.626 | | E(DIHE)=7.719 E(IMPR)=8.188 E(VDW )=9.222 E(ELEC)=40.890 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=9.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3432.286 E(kin)=5656.369 temperature=426.717 | | Etotal =-9088.655 grad(E)=31.602 E(BOND)=1812.229 E(ANGL)=1346.463 | | E(DIHE)=1498.639 E(IMPR)=234.942 E(VDW )=670.615 E(ELEC)=-14701.098 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=46.356 | | 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 100 steps ----------------------- | E(kin)+E(total)=85.296 E(kin)=45.531 temperature=3.435 | | Etotal =71.949 grad(E)=0.226 E(BOND)=31.551 E(ANGL)=30.284 | | E(DIHE)=9.884 E(IMPR)=16.120 E(VDW )=36.637 E(ELEC)=49.992 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=8.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3664.685 E(kin)=5571.182 temperature=420.290 | | Etotal =-9235.867 grad(E)=31.370 E(BOND)=1823.758 E(ANGL)=1313.175 | | E(DIHE)=1509.357 E(IMPR)=203.663 E(VDW )=616.108 E(ELEC)=-14762.468 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=58.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.761 E(kin)=5647.617 temperature=426.057 | | Etotal =-9262.378 grad(E)=31.358 E(BOND)=1798.597 E(ANGL)=1313.860 | | E(DIHE)=1499.431 E(IMPR)=212.255 E(VDW )=708.734 E(ELEC)=-14844.211 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=44.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.137 E(kin)=31.201 temperature=2.354 | | Etotal =45.384 grad(E)=0.214 E(BOND)=32.494 E(ANGL)=27.180 | | E(DIHE)=7.709 E(IMPR)=8.709 E(VDW )=53.534 E(ELEC)=45.125 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3493.111 E(kin)=5653.451 temperature=426.497 | | Etotal =-9146.563 grad(E)=31.521 E(BOND)=1807.685 E(ANGL)=1335.595 | | E(DIHE)=1498.903 E(IMPR)=227.380 E(VDW )=683.322 E(ELEC)=-14748.802 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=45.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.320 E(kin)=41.516 temperature=3.132 | | Etotal =104.136 grad(E)=0.250 E(BOND)=32.510 E(ANGL)=33.074 | | E(DIHE)=9.224 E(IMPR)=17.689 E(VDW )=46.616 E(ELEC)=83.044 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=7.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3699.036 E(kin)=5643.958 temperature=425.780 | | Etotal =-9342.994 grad(E)=31.247 E(BOND)=1828.594 E(ANGL)=1295.877 | | E(DIHE)=1504.348 E(IMPR)=218.578 E(VDW )=814.229 E(ELEC)=-15058.768 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=52.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.083 E(kin)=5639.427 temperature=425.439 | | Etotal =-9321.509 grad(E)=31.281 E(BOND)=1786.836 E(ANGL)=1307.651 | | E(DIHE)=1499.712 E(IMPR)=210.969 E(VDW )=721.160 E(ELEC)=-14893.869 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=42.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.351 E(kin)=40.338 temperature=3.043 | | Etotal =45.552 grad(E)=0.148 E(BOND)=29.913 E(ANGL)=27.853 | | E(DIHE)=9.552 E(IMPR)=10.351 E(VDW )=88.409 E(ELEC)=86.091 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3540.354 E(kin)=5649.945 temperature=426.232 | | Etotal =-9190.299 grad(E)=31.461 E(BOND)=1802.473 E(ANGL)=1328.609 | | E(DIHE)=1499.105 E(IMPR)=223.277 E(VDW )=692.781 E(ELEC)=-14785.069 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.674 E(kin)=41.670 temperature=3.144 | | Etotal =119.961 grad(E)=0.251 E(BOND)=33.134 E(ANGL)=34.070 | | E(DIHE)=9.314 E(IMPR)=17.662 E(VDW )=62.067 E(ELEC)=104.742 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.06892 0.02853 -0.05093 ang. mom. [amu A/ps] : 20717.78045 -46382.52580-105317.65986 kin. ener. [Kcal/mol] : 2.16776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-3950.931 E(kin)=5296.731 temperature=399.586 | | Etotal =-9247.662 grad(E)=31.072 E(BOND)=1805.149 E(ANGL)=1327.222 | | E(DIHE)=1504.348 E(IMPR)=306.009 E(VDW )=814.229 E(ELEC)=-15058.768 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=52.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4269.853 E(kin)=5339.551 temperature=402.816 | | Etotal =-9609.404 grad(E)=30.582 E(BOND)=1766.249 E(ANGL)=1214.537 | | E(DIHE)=1520.101 E(IMPR)=218.605 E(VDW )=610.089 E(ELEC)=-14995.190 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=55.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4146.450 E(kin)=5342.331 temperature=403.026 | | Etotal =-9488.782 grad(E)=30.703 E(BOND)=1737.515 E(ANGL)=1280.485 | | E(DIHE)=1503.761 E(IMPR)=234.161 E(VDW )=664.686 E(ELEC)=-14955.979 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=43.309 | | 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 50 steps ----------------------- | E(kin)+E(total)=105.090 E(kin)=35.367 temperature=2.668 | | Etotal =94.920 grad(E)=0.296 E(BOND)=40.105 E(ANGL)=27.752 | | E(DIHE)=7.715 E(IMPR)=23.291 E(VDW )=92.075 E(ELEC)=52.603 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=5.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4434.682 E(kin)=5349.684 temperature=403.580 | | Etotal =-9784.366 grad(E)=30.193 E(BOND)=1687.535 E(ANGL)=1232.928 | | E(DIHE)=1477.355 E(IMPR)=224.238 E(VDW )=772.542 E(ELEC)=-15231.029 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=49.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4332.054 E(kin)=5322.840 temperature=401.555 | | Etotal =-9654.894 grad(E)=30.438 E(BOND)=1717.975 E(ANGL)=1267.874 | | E(DIHE)=1502.642 E(IMPR)=219.415 E(VDW )=696.483 E(ELEC)=-15104.113 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=42.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.969 E(kin)=33.785 temperature=2.549 | | Etotal =61.981 grad(E)=0.172 E(BOND)=42.178 E(ANGL)=21.099 | | E(DIHE)=10.524 E(IMPR)=11.008 E(VDW )=38.726 E(ELEC)=91.319 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4239.252 E(kin)=5332.586 temperature=402.291 | | Etotal =-9571.838 grad(E)=30.571 E(BOND)=1727.745 E(ANGL)=1274.180 | | E(DIHE)=1503.201 E(IMPR)=226.788 E(VDW )=680.585 E(ELEC)=-15030.046 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=42.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.708 E(kin)=35.932 temperature=2.711 | | Etotal =115.430 grad(E)=0.276 E(BOND)=42.298 E(ANGL)=25.445 | | E(DIHE)=9.244 E(IMPR)=19.652 E(VDW )=72.399 E(ELEC)=105.067 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=6.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4480.507 E(kin)=5333.535 temperature=402.362 | | Etotal =-9814.042 grad(E)=30.118 E(BOND)=1690.451 E(ANGL)=1207.871 | | E(DIHE)=1512.518 E(IMPR)=212.775 E(VDW )=695.912 E(ELEC)=-15174.841 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.775 E(kin)=5307.337 temperature=400.386 | | Etotal =-9749.112 grad(E)=30.299 E(BOND)=1706.714 E(ANGL)=1241.390 | | E(DIHE)=1499.339 E(IMPR)=223.142 E(VDW )=720.712 E(ELEC)=-15191.233 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=46.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.611 E(kin)=26.894 temperature=2.029 | | Etotal =34.038 grad(E)=0.115 E(BOND)=40.232 E(ANGL)=15.891 | | E(DIHE)=10.521 E(IMPR)=7.290 E(VDW )=57.742 E(ELEC)=44.336 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4306.760 E(kin)=5324.169 temperature=401.656 | | Etotal =-9630.929 grad(E)=30.480 E(BOND)=1720.735 E(ANGL)=1263.250 | | E(DIHE)=1501.914 E(IMPR)=225.573 E(VDW )=693.961 E(ELEC)=-15083.775 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=44.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.810 E(kin)=35.263 temperature=2.660 | | Etotal =127.485 grad(E)=0.268 E(BOND)=42.785 E(ANGL)=27.472 | | E(DIHE)=9.858 E(IMPR)=16.677 E(VDW )=70.453 E(ELEC)=117.423 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=6.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4547.487 E(kin)=5291.077 temperature=399.159 | | Etotal =-9838.564 grad(E)=30.073 E(BOND)=1696.621 E(ANGL)=1238.444 | | E(DIHE)=1507.822 E(IMPR)=236.780 E(VDW )=808.367 E(ELEC)=-15366.776 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=39.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4527.346 E(kin)=5309.443 temperature=400.545 | | Etotal =-9836.789 grad(E)=30.202 E(BOND)=1697.523 E(ANGL)=1231.519 | | E(DIHE)=1507.889 E(IMPR)=222.113 E(VDW )=729.679 E(ELEC)=-15270.752 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=41.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.963 E(kin)=32.953 temperature=2.486 | | Etotal =37.546 grad(E)=0.225 E(BOND)=33.722 E(ANGL)=25.323 | | E(DIHE)=6.164 E(IMPR)=9.574 E(VDW )=28.295 E(ELEC)=47.677 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4361.906 E(kin)=5320.488 temperature=401.378 | | Etotal =-9682.394 grad(E)=30.411 E(BOND)=1714.932 E(ANGL)=1255.317 | | E(DIHE)=1503.408 E(IMPR)=224.708 E(VDW )=702.890 E(ELEC)=-15130.519 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=43.483 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.088 E(kin)=35.281 temperature=2.662 | | Etotal =143.135 grad(E)=0.284 E(BOND)=41.931 E(ANGL)=30.251 | | E(DIHE)=9.438 E(IMPR)=15.289 E(VDW )=64.514 E(ELEC)=132.153 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.03560 0.00122 0.00577 ang. mom. [amu A/ps] : -15346.40097 123071.79939-104116.75648 kin. ener. [Kcal/mol] : 0.34609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-4774.062 E(kin)=4963.410 temperature=374.440 | | Etotal =-9737.472 grad(E)=29.957 E(BOND)=1673.783 E(ANGL)=1267.662 | | E(DIHE)=1507.822 E(IMPR)=331.492 E(VDW )=808.367 E(ELEC)=-15366.776 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=39.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5192.356 E(kin)=5020.592 temperature=378.754 | | Etotal =-10212.948 grad(E)=29.099 E(BOND)=1593.769 E(ANGL)=1170.146 | | E(DIHE)=1511.833 E(IMPR)=235.483 E(VDW )=818.949 E(ELEC)=-15589.874 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=46.338 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5006.560 E(kin)=5023.361 temperature=378.963 | | Etotal =-10029.920 grad(E)=29.589 E(BOND)=1632.561 E(ANGL)=1220.553 | | E(DIHE)=1516.460 E(IMPR)=243.774 E(VDW )=799.237 E(ELEC)=-15482.892 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=37.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.227 E(kin)=42.535 temperature=3.209 | | Etotal =133.979 grad(E)=0.338 E(BOND)=46.299 E(ANGL)=31.095 | | E(DIHE)=6.855 E(IMPR)=29.661 E(VDW )=28.823 E(ELEC)=103.186 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5396.824 E(kin)=4955.702 temperature=373.858 | | Etotal =-10352.526 grad(E)=29.233 E(BOND)=1580.002 E(ANGL)=1141.798 | | E(DIHE)=1501.385 E(IMPR)=226.157 E(VDW )=823.853 E(ELEC)=-15681.752 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=51.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.145 E(kin)=4995.077 temperature=376.829 | | Etotal =-10281.222 grad(E)=29.199 E(BOND)=1613.412 E(ANGL)=1194.970 | | E(DIHE)=1502.954 E(IMPR)=235.682 E(VDW )=877.681 E(ELEC)=-15758.598 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=50.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.238 E(kin)=25.579 temperature=1.930 | | Etotal =68.235 grad(E)=0.193 E(BOND)=46.147 E(ANGL)=32.636 | | E(DIHE)=7.976 E(IMPR)=7.328 E(VDW )=39.184 E(ELEC)=71.923 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5146.352 E(kin)=5009.219 temperature=377.896 | | Etotal =-10155.571 grad(E)=29.394 E(BOND)=1622.986 E(ANGL)=1207.762 | | E(DIHE)=1509.707 E(IMPR)=239.728 E(VDW )=838.459 E(ELEC)=-15620.745 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=43.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.205 E(kin)=37.838 temperature=2.855 | | Etotal =164.595 grad(E)=0.337 E(BOND)=47.204 E(ANGL)=34.346 | | E(DIHE)=10.045 E(IMPR)=21.980 E(VDW )=52.168 E(ELEC)=164.054 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=7.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5382.006 E(kin)=5019.307 temperature=378.657 | | Etotal =-10401.312 grad(E)=28.957 E(BOND)=1520.206 E(ANGL)=1144.968 | | E(DIHE)=1499.101 E(IMPR)=233.812 E(VDW )=827.205 E(ELEC)=-15675.207 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=44.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5384.565 E(kin)=4969.919 temperature=374.931 | | Etotal =-10354.484 grad(E)=29.087 E(BOND)=1600.359 E(ANGL)=1175.661 | | E(DIHE)=1503.133 E(IMPR)=220.661 E(VDW )=806.135 E(ELEC)=-15702.748 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=39.285 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.759 E(kin)=20.807 temperature=1.570 | | Etotal =21.475 grad(E)=0.134 E(BOND)=44.407 E(ANGL)=21.059 | | E(DIHE)=4.763 E(IMPR)=12.525 E(VDW )=10.845 E(ELEC)=34.665 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5225.757 E(kin)=4996.119 temperature=376.907 | | Etotal =-10221.875 grad(E)=29.292 E(BOND)=1615.444 E(ANGL)=1197.061 | | E(DIHE)=1507.516 E(IMPR)=233.373 E(VDW )=827.684 E(ELEC)=-15648.079 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=42.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.613 E(kin)=37.974 temperature=2.865 | | Etotal =164.338 grad(E)=0.321 E(BOND)=47.504 E(ANGL)=34.106 | | E(DIHE)=9.189 E(IMPR)=21.334 E(VDW )=45.669 E(ELEC)=140.845 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5435.235 E(kin)=4979.820 temperature=375.678 | | Etotal =-10415.055 grad(E)=29.086 E(BOND)=1578.360 E(ANGL)=1163.370 | | E(DIHE)=1504.575 E(IMPR)=220.511 E(VDW )=928.621 E(ELEC)=-15852.624 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=37.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5383.359 E(kin)=4976.771 temperature=375.448 | | Etotal =-10360.130 grad(E)=29.090 E(BOND)=1605.713 E(ANGL)=1169.661 | | E(DIHE)=1497.673 E(IMPR)=231.437 E(VDW )=876.833 E(ELEC)=-15784.763 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=40.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.224 E(kin)=23.776 temperature=1.794 | | Etotal =39.190 grad(E)=0.117 E(BOND)=37.054 E(ANGL)=17.166 | | E(DIHE)=5.305 E(IMPR)=8.632 E(VDW )=36.924 E(ELEC)=74.252 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5265.157 E(kin)=4991.282 temperature=376.543 | | Etotal =-10256.439 grad(E)=29.241 E(BOND)=1613.011 E(ANGL)=1190.211 | | E(DIHE)=1505.055 E(IMPR)=232.889 E(VDW )=839.972 E(ELEC)=-15682.250 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=41.855 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.781 E(kin)=35.959 temperature=2.713 | | Etotal =155.638 grad(E)=0.297 E(BOND)=45.315 E(ANGL)=32.968 | | E(DIHE)=9.409 E(IMPR)=18.992 E(VDW )=48.560 E(ELEC)=140.568 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.02158 0.00317 0.07677 ang. mom. [amu A/ps] : 13278.26434 111131.26509 166197.43530 kin. ener. [Kcal/mol] : 1.69240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-5621.919 E(kin)=4696.096 temperature=354.274 | | Etotal =-10318.016 grad(E)=29.044 E(BOND)=1558.239 E(ANGL)=1192.326 | | E(DIHE)=1504.575 E(IMPR)=308.715 E(VDW )=928.621 E(ELEC)=-15852.624 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=37.485 | | 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 490905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5945.337 E(kin)=4639.401 temperature=349.997 | | Etotal =-10584.738 grad(E)=28.751 E(BOND)=1530.802 E(ANGL)=1129.911 | | E(DIHE)=1499.653 E(IMPR)=231.226 E(VDW )=855.456 E(ELEC)=-15880.205 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=45.834 | | 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)=-5832.158 E(kin)=4678.416 temperature=352.940 | | Etotal =-10510.574 grad(E)=28.714 E(BOND)=1567.521 E(ANGL)=1140.639 | | E(DIHE)=1498.377 E(IMPR)=250.846 E(VDW )=877.269 E(ELEC)=-15891.667 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=43.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.109 E(kin)=37.799 temperature=2.852 | | Etotal =73.427 grad(E)=0.253 E(BOND)=37.310 E(ANGL)=31.210 | | E(DIHE)=5.043 E(IMPR)=20.118 E(VDW )=20.470 E(ELEC)=29.966 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6033.506 E(kin)=4663.188 temperature=351.791 | | Etotal =-10696.693 grad(E)=28.588 E(BOND)=1496.376 E(ANGL)=1134.061 | | E(DIHE)=1484.630 E(IMPR)=241.201 E(VDW )=1003.527 E(ELEC)=-16105.947 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=46.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5990.180 E(kin)=4650.886 temperature=350.863 | | Etotal =-10641.066 grad(E)=28.502 E(BOND)=1559.784 E(ANGL)=1127.411 | | E(DIHE)=1488.096 E(IMPR)=221.729 E(VDW )=941.991 E(ELEC)=-16026.406 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=43.555 | | 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)=21.202 E(kin)=21.450 temperature=1.618 | | Etotal =30.711 grad(E)=0.201 E(BOND)=38.428 E(ANGL)=22.346 | | E(DIHE)=5.081 E(IMPR)=14.223 E(VDW )=52.199 E(ELEC)=74.165 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5911.169 E(kin)=4664.651 temperature=351.902 | | Etotal =-10575.820 grad(E)=28.608 E(BOND)=1563.653 E(ANGL)=1134.025 | | E(DIHE)=1493.236 E(IMPR)=236.287 E(VDW )=909.630 E(ELEC)=-15959.037 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=43.762 | | 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)=102.603 E(kin)=33.674 temperature=2.540 | | Etotal =86.165 grad(E)=0.252 E(BOND)=38.070 E(ANGL)=27.937 | | E(DIHE)=7.215 E(IMPR)=22.704 E(VDW )=51.177 E(ELEC)=87.965 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=4.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6104.282 E(kin)=4609.051 temperature=347.707 | | Etotal =-10713.333 grad(E)=28.801 E(BOND)=1546.056 E(ANGL)=1162.997 | | E(DIHE)=1516.366 E(IMPR)=194.994 E(VDW )=970.101 E(ELEC)=-16154.176 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=46.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6049.510 E(kin)=4647.501 temperature=350.608 | | Etotal =-10697.011 grad(E)=28.433 E(BOND)=1550.444 E(ANGL)=1134.766 | | E(DIHE)=1508.532 E(IMPR)=219.082 E(VDW )=981.614 E(ELEC)=-16143.874 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=50.323 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.977 E(kin)=26.827 temperature=2.024 | | Etotal =43.369 grad(E)=0.219 E(BOND)=38.362 E(ANGL)=23.202 | | E(DIHE)=10.822 E(IMPR)=12.223 E(VDW )=14.488 E(ELEC)=33.940 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5957.283 E(kin)=4658.934 temperature=351.470 | | Etotal =-10616.217 grad(E)=28.550 E(BOND)=1559.250 E(ANGL)=1134.272 | | E(DIHE)=1498.335 E(IMPR)=230.552 E(VDW )=933.625 E(ELEC)=-16020.649 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=45.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.567 E(kin)=32.576 temperature=2.458 | | Etotal =94.023 grad(E)=0.255 E(BOND)=38.672 E(ANGL)=26.455 | | E(DIHE)=11.213 E(IMPR)=21.430 E(VDW )=54.475 E(ELEC)=114.607 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=5.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6168.878 E(kin)=4651.468 temperature=350.907 | | Etotal =-10820.346 grad(E)=28.189 E(BOND)=1534.710 E(ANGL)=1138.362 | | E(DIHE)=1489.307 E(IMPR)=215.019 E(VDW )=931.149 E(ELEC)=-16174.552 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=45.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6155.772 E(kin)=4647.964 temperature=350.643 | | Etotal =-10803.736 grad(E)=28.210 E(BOND)=1543.848 E(ANGL)=1114.036 | | E(DIHE)=1502.592 E(IMPR)=212.364 E(VDW )=977.922 E(ELEC)=-16200.895 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=43.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.588 E(kin)=27.602 temperature=2.082 | | Etotal =29.551 grad(E)=0.204 E(BOND)=37.211 E(ANGL)=20.473 | | E(DIHE)=9.039 E(IMPR)=10.375 E(VDW )=34.220 E(ELEC)=47.275 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6006.905 E(kin)=4656.192 temperature=351.263 | | Etotal =-10663.097 grad(E)=28.465 E(BOND)=1555.399 E(ANGL)=1129.213 | | E(DIHE)=1499.399 E(IMPR)=226.005 E(VDW )=944.699 E(ELEC)=-16065.711 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=45.321 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.250 E(kin)=31.764 temperature=2.396 | | Etotal =115.939 grad(E)=0.284 E(BOND)=38.888 E(ANGL)=26.580 | | E(DIHE)=10.869 E(IMPR)=20.817 E(VDW )=53.724 E(ELEC)=128.458 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=5.221 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.02823 0.00969 -0.00770 ang. mom. [amu A/ps] : -14186.86589 131886.13938 44485.33106 kin. ener. [Kcal/mol] : 0.25248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-6303.338 E(kin)=4421.371 temperature=333.548 | | Etotal =-10724.709 grad(E)=28.193 E(BOND)=1514.564 E(ANGL)=1168.137 | | E(DIHE)=1489.307 E(IMPR)=301.026 E(VDW )=931.149 E(ELEC)=-16174.552 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=45.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6747.093 E(kin)=4298.740 temperature=324.297 | | Etotal =-11045.833 grad(E)=27.895 E(BOND)=1512.623 E(ANGL)=1107.758 | | E(DIHE)=1497.386 E(IMPR)=221.431 E(VDW )=945.990 E(ELEC)=-16384.808 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=48.815 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6607.547 E(kin)=4361.105 temperature=329.002 | | Etotal =-10968.652 grad(E)=27.632 E(BOND)=1510.867 E(ANGL)=1083.507 | | E(DIHE)=1498.905 E(IMPR)=233.279 E(VDW )=911.651 E(ELEC)=-16257.692 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=48.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.983 E(kin)=41.869 temperature=3.159 | | Etotal =98.607 grad(E)=0.297 E(BOND)=23.027 E(ANGL)=26.285 | | E(DIHE)=4.367 E(IMPR)=16.309 E(VDW )=26.092 E(ELEC)=82.432 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6941.271 E(kin)=4343.092 temperature=327.643 | | Etotal =-11284.364 grad(E)=27.097 E(BOND)=1465.609 E(ANGL)=1027.294 | | E(DIHE)=1501.894 E(IMPR)=222.077 E(VDW )=1045.508 E(ELEC)=-16596.845 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=48.719 | | 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)=-6855.730 E(kin)=4332.387 temperature=326.835 | | Etotal =-11188.117 grad(E)=27.293 E(BOND)=1491.650 E(ANGL)=1054.845 | | E(DIHE)=1496.004 E(IMPR)=226.015 E(VDW )=959.653 E(ELEC)=-16468.602 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=49.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.509 E(kin)=28.671 temperature=2.163 | | Etotal =54.554 grad(E)=0.347 E(BOND)=22.024 E(ANGL)=28.366 | | E(DIHE)=3.636 E(IMPR)=9.952 E(VDW )=34.057 E(ELEC)=54.885 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=1.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6731.638 E(kin)=4346.746 temperature=327.919 | | Etotal =-11078.384 grad(E)=27.463 E(BOND)=1501.258 E(ANGL)=1069.176 | | E(DIHE)=1497.454 E(IMPR)=229.647 E(VDW )=935.652 E(ELEC)=-16363.147 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=49.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.932 E(kin)=38.648 temperature=2.916 | | Etotal =135.613 grad(E)=0.365 E(BOND)=24.494 E(ANGL)=30.873 | | E(DIHE)=4.272 E(IMPR)=13.989 E(VDW )=38.683 E(ELEC)=126.588 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6994.970 E(kin)=4281.568 temperature=323.002 | | Etotal =-11276.538 grad(E)=26.927 E(BOND)=1480.993 E(ANGL)=1025.916 | | E(DIHE)=1488.456 E(IMPR)=236.735 E(VDW )=1040.160 E(ELEC)=-16598.386 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=46.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6975.317 E(kin)=4312.584 temperature=325.342 | | Etotal =-11287.901 grad(E)=27.111 E(BOND)=1484.149 E(ANGL)=1034.902 | | E(DIHE)=1492.986 E(IMPR)=214.842 E(VDW )=1035.041 E(ELEC)=-16599.640 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=46.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.855 E(kin)=25.452 temperature=1.920 | | Etotal =29.494 grad(E)=0.221 E(BOND)=18.316 E(ANGL)=19.503 | | E(DIHE)=4.010 E(IMPR)=12.147 E(VDW )=18.059 E(ELEC)=16.168 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6812.865 E(kin)=4335.359 temperature=327.060 | | Etotal =-11148.223 grad(E)=27.345 E(BOND)=1495.555 E(ANGL)=1057.751 | | E(DIHE)=1495.965 E(IMPR)=224.712 E(VDW )=968.782 E(ELEC)=-16441.978 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=48.368 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.038 E(kin)=38.355 temperature=2.893 | | Etotal =149.350 grad(E)=0.364 E(BOND)=24.018 E(ANGL)=31.989 | | E(DIHE)=4.686 E(IMPR)=15.112 E(VDW )=57.459 E(ELEC)=152.312 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=3.259 | | 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 497167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6944.781 E(kin)=4331.706 temperature=326.784 | | Etotal =-11276.488 grad(E)=27.202 E(BOND)=1488.551 E(ANGL)=1014.483 | | E(DIHE)=1498.193 E(IMPR)=199.401 E(VDW )=1055.105 E(ELEC)=-16585.122 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=49.732 | | 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)=-6947.652 E(kin)=4303.637 temperature=324.667 | | Etotal =-11251.289 grad(E)=27.127 E(BOND)=1484.397 E(ANGL)=1048.151 | | E(DIHE)=1498.203 E(IMPR)=202.757 E(VDW )=1065.599 E(ELEC)=-16602.319 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=49.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.031 E(kin)=23.998 temperature=1.810 | | Etotal =26.120 grad(E)=0.201 E(BOND)=20.947 E(ANGL)=19.875 | | E(DIHE)=3.865 E(IMPR)=8.783 E(VDW )=31.998 E(ELEC)=41.406 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=3.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6846.561 E(kin)=4327.428 temperature=326.461 | | Etotal =-11173.990 grad(E)=27.291 E(BOND)=1492.766 E(ANGL)=1055.351 | | E(DIHE)=1496.524 E(IMPR)=219.223 E(VDW )=992.986 E(ELEC)=-16482.063 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=48.735 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.102 E(kin)=37.894 temperature=2.859 | | Etotal =137.446 grad(E)=0.344 E(BOND)=23.784 E(ANGL)=29.724 | | E(DIHE)=4.598 E(IMPR)=16.761 E(VDW )=67.005 E(ELEC)=150.493 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.04633 0.00304 -0.02791 ang. mom. [amu A/ps] : 116118.02530 22431.85719-199584.68197 kin. ener. [Kcal/mol] : 0.77982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-7174.756 E(kin)=4014.166 temperature=302.829 | | Etotal =-11188.922 grad(E)=27.295 E(BOND)=1470.375 E(ANGL)=1041.911 | | E(DIHE)=1498.193 E(IMPR)=277.714 E(VDW )=1055.105 E(ELEC)=-16585.122 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=49.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7586.968 E(kin)=3969.565 temperature=299.464 | | Etotal =-11556.533 grad(E)=26.774 E(BOND)=1430.069 E(ANGL)=975.699 | | E(DIHE)=1489.782 E(IMPR)=227.541 E(VDW )=1005.797 E(ELEC)=-16730.667 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=39.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7421.727 E(kin)=4026.752 temperature=303.778 | | Etotal =-11448.479 grad(E)=26.782 E(BOND)=1445.663 E(ANGL)=1014.030 | | E(DIHE)=1496.896 E(IMPR)=213.244 E(VDW )=1017.589 E(ELEC)=-16686.376 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=47.544 | | 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)=124.041 E(kin)=31.065 temperature=2.344 | | Etotal =108.787 grad(E)=0.302 E(BOND)=29.391 E(ANGL)=24.380 | | E(DIHE)=6.270 E(IMPR)=10.845 E(VDW )=14.007 E(ELEC)=68.238 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7708.343 E(kin)=3930.544 temperature=296.520 | | Etotal =-11638.888 grad(E)=26.776 E(BOND)=1436.300 E(ANGL)=1007.593 | | E(DIHE)=1494.720 E(IMPR)=197.387 E(VDW )=1050.280 E(ELEC)=-16881.646 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=53.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7693.498 E(kin)=3990.867 temperature=301.071 | | Etotal =-11684.365 grad(E)=26.334 E(BOND)=1416.522 E(ANGL)=969.344 | | E(DIHE)=1492.505 E(IMPR)=216.237 E(VDW )=1075.779 E(ELEC)=-16906.532 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=48.005 | | 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)=37.725 E(kin)=38.331 temperature=2.892 | | Etotal =36.181 grad(E)=0.305 E(BOND)=23.601 E(ANGL)=23.626 | | E(DIHE)=5.241 E(IMPR)=13.348 E(VDW )=51.705 E(ELEC)=72.228 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7557.612 E(kin)=4008.810 temperature=302.425 | | Etotal =-11566.422 grad(E)=26.558 E(BOND)=1431.093 E(ANGL)=991.687 | | E(DIHE)=1494.701 E(IMPR)=214.740 E(VDW )=1046.684 E(ELEC)=-16796.454 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=47.775 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.919 E(kin)=39.231 temperature=2.960 | | Etotal =143.117 grad(E)=0.377 E(BOND)=30.376 E(ANGL)=32.795 | | E(DIHE)=6.181 E(IMPR)=12.253 E(VDW )=47.763 E(ELEC)=130.590 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=5.244 | | 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 499217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7734.308 E(kin)=3951.391 temperature=298.093 | | Etotal =-11685.698 grad(E)=26.578 E(BOND)=1409.710 E(ANGL)=1029.365 | | E(DIHE)=1492.922 E(IMPR)=190.399 E(VDW )=1129.941 E(ELEC)=-17002.042 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=62.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7748.784 E(kin)=3980.636 temperature=300.299 | | Etotal =-11729.421 grad(E)=26.212 E(BOND)=1410.580 E(ANGL)=985.481 | | E(DIHE)=1493.390 E(IMPR)=204.377 E(VDW )=1081.943 E(ELEC)=-16958.660 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=50.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.500 E(kin)=33.290 temperature=2.511 | | Etotal =37.987 grad(E)=0.272 E(BOND)=20.549 E(ANGL)=26.089 | | E(DIHE)=4.750 E(IMPR)=13.811 E(VDW )=28.918 E(ELEC)=50.531 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7621.336 E(kin)=3999.418 temperature=301.716 | | Etotal =-11620.755 grad(E)=26.442 E(BOND)=1424.255 E(ANGL)=989.618 | | E(DIHE)=1494.264 E(IMPR)=211.286 E(VDW )=1058.437 E(ELEC)=-16850.523 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=48.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.076 E(kin)=39.647 temperature=2.991 | | Etotal =141.563 grad(E)=0.382 E(BOND)=29.144 E(ANGL)=30.862 | | E(DIHE)=5.777 E(IMPR)=13.694 E(VDW )=45.562 E(ELEC)=134.414 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=6.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7755.932 E(kin)=4030.877 temperature=304.090 | | Etotal =-11786.809 grad(E)=26.129 E(BOND)=1410.954 E(ANGL)=973.416 | | E(DIHE)=1501.165 E(IMPR)=217.050 E(VDW )=1103.579 E(ELEC)=-17045.767 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=52.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7733.699 E(kin)=3980.660 temperature=300.301 | | Etotal =-11714.359 grad(E)=26.231 E(BOND)=1416.288 E(ANGL)=997.429 | | E(DIHE)=1497.965 E(IMPR)=205.037 E(VDW )=1123.049 E(ELEC)=-17008.249 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=52.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.912 E(kin)=33.269 temperature=2.510 | | Etotal =36.410 grad(E)=0.315 E(BOND)=28.056 E(ANGL)=24.905 | | E(DIHE)=4.116 E(IMPR)=10.769 E(VDW )=17.580 E(ELEC)=26.915 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=5.145 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7649.427 E(kin)=3994.729 temperature=301.363 | | Etotal =-11644.156 grad(E)=26.390 E(BOND)=1422.263 E(ANGL)=991.571 | | E(DIHE)=1495.189 E(IMPR)=209.724 E(VDW )=1074.590 E(ELEC)=-16889.954 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=49.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.696 E(kin)=39.007 temperature=2.943 | | Etotal =130.400 grad(E)=0.378 E(BOND)=29.082 E(ANGL)=29.679 | | E(DIHE)=5.642 E(IMPR)=13.303 E(VDW )=49.163 E(ELEC)=135.632 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00548 -0.01738 -0.00462 ang. mom. [amu A/ps] :-204418.11023 123099.82359 4541.41245 kin. ener. [Kcal/mol] : 0.09396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-7996.720 E(kin)=3703.647 temperature=279.403 | | Etotal =-11700.367 grad(E)=26.313 E(BOND)=1396.268 E(ANGL)=1000.011 | | E(DIHE)=1501.165 E(IMPR)=291.583 E(VDW )=1103.579 E(ELEC)=-17045.767 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=52.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8410.909 E(kin)=3686.794 temperature=278.132 | | Etotal =-12097.703 grad(E)=25.318 E(BOND)=1369.903 E(ANGL)=904.564 | | E(DIHE)=1501.530 E(IMPR)=191.005 E(VDW )=1089.959 E(ELEC)=-17214.177 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=57.902 | | 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)=-8238.090 E(kin)=3696.041 temperature=278.830 | | Etotal =-11934.131 grad(E)=25.503 E(BOND)=1362.337 E(ANGL)=942.557 | | E(DIHE)=1500.282 E(IMPR)=211.161 E(VDW )=1084.820 E(ELEC)=-17089.392 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=52.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.920 E(kin)=25.475 temperature=1.922 | | Etotal =99.354 grad(E)=0.279 E(BOND)=24.892 E(ANGL)=21.047 | | E(DIHE)=4.018 E(IMPR)=17.250 E(VDW )=8.490 E(ELEC)=57.556 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8555.281 E(kin)=3653.039 temperature=275.585 | | Etotal =-12208.320 grad(E)=24.873 E(BOND)=1335.302 E(ANGL)=897.138 | | E(DIHE)=1510.095 E(IMPR)=180.309 E(VDW )=1198.064 E(ELEC)=-17384.809 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8506.624 E(kin)=3661.570 temperature=276.229 | | Etotal =-12168.194 grad(E)=25.028 E(BOND)=1351.297 E(ANGL)=906.364 | | E(DIHE)=1502.181 E(IMPR)=188.018 E(VDW )=1154.212 E(ELEC)=-17324.104 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=52.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.618 E(kin)=18.881 temperature=1.424 | | Etotal =31.840 grad(E)=0.152 E(BOND)=15.670 E(ANGL)=15.112 | | E(DIHE)=5.468 E(IMPR)=11.639 E(VDW )=32.023 E(ELEC)=55.144 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8372.357 E(kin)=3678.806 temperature=277.529 | | Etotal =-12051.162 grad(E)=25.265 E(BOND)=1356.817 E(ANGL)=924.461 | | E(DIHE)=1501.231 E(IMPR)=199.590 E(VDW )=1119.516 E(ELEC)=-17206.748 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=52.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.638 E(kin)=28.281 temperature=2.133 | | Etotal =138.343 grad(E)=0.327 E(BOND)=21.518 E(ANGL)=25.752 | | E(DIHE)=4.891 E(IMPR)=18.719 E(VDW )=41.864 E(ELEC)=130.189 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=4.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8559.493 E(kin)=3673.542 temperature=277.132 | | Etotal =-12233.034 grad(E)=24.841 E(BOND)=1323.588 E(ANGL)=913.545 | | E(DIHE)=1510.067 E(IMPR)=174.826 E(VDW )=1230.466 E(ELEC)=-17440.553 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=53.420 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8570.097 E(kin)=3646.483 temperature=275.091 | | Etotal =-12216.580 grad(E)=24.940 E(BOND)=1343.268 E(ANGL)=896.759 | | E(DIHE)=1503.151 E(IMPR)=190.341 E(VDW )=1211.078 E(ELEC)=-17415.383 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=51.923 | | 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)=13.906 E(kin)=21.940 temperature=1.655 | | Etotal =24.043 grad(E)=0.174 E(BOND)=18.010 E(ANGL)=16.267 | | E(DIHE)=4.176 E(IMPR)=12.366 E(VDW )=15.968 E(ELEC)=17.036 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8438.270 E(kin)=3668.031 temperature=276.716 | | Etotal =-12106.301 grad(E)=25.157 E(BOND)=1352.301 E(ANGL)=915.227 | | E(DIHE)=1501.871 E(IMPR)=196.507 E(VDW )=1150.037 E(ELEC)=-17276.293 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=52.209 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.123 E(kin)=30.427 temperature=2.295 | | Etotal =137.958 grad(E)=0.324 E(BOND)=21.392 E(ANGL)=26.474 | | E(DIHE)=4.752 E(IMPR)=17.424 E(VDW )=55.825 E(ELEC)=145.153 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=4.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8693.205 E(kin)=3690.606 temperature=278.420 | | Etotal =-12383.811 grad(E)=24.509 E(BOND)=1353.716 E(ANGL)=864.418 | | E(DIHE)=1503.660 E(IMPR)=173.769 E(VDW )=1296.388 E(ELEC)=-17625.899 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=45.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8624.157 E(kin)=3661.835 temperature=276.249 | | Etotal =-12285.992 grad(E)=24.874 E(BOND)=1347.573 E(ANGL)=887.594 | | E(DIHE)=1502.818 E(IMPR)=173.632 E(VDW )=1299.360 E(ELEC)=-17554.700 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=55.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.249 E(kin)=26.855 temperature=2.026 | | Etotal =51.720 grad(E)=0.218 E(BOND)=16.553 E(ANGL)=25.830 | | E(DIHE)=5.335 E(IMPR)=6.926 E(VDW )=24.047 E(ELEC)=35.363 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=6.513 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8484.742 E(kin)=3666.482 temperature=276.600 | | Etotal =-12151.224 grad(E)=25.086 E(BOND)=1351.119 E(ANGL)=908.319 | | E(DIHE)=1502.108 E(IMPR)=190.788 E(VDW )=1187.367 E(ELEC)=-17345.895 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=52.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.048 E(kin)=29.696 temperature=2.240 | | Etotal =144.904 grad(E)=0.325 E(BOND)=20.394 E(ANGL)=28.907 | | E(DIHE)=4.921 E(IMPR)=18.379 E(VDW )=81.625 E(ELEC)=175.065 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.01549 -0.00938 0.03104 ang. mom. [amu A/ps] : 54671.81682-179410.67372 84310.43315 kin. ener. [Kcal/mol] : 0.34310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-9029.988 E(kin)=3287.306 temperature=247.995 | | Etotal =-12317.294 grad(E)=24.771 E(BOND)=1339.270 E(ANGL)=886.994 | | E(DIHE)=1503.660 E(IMPR)=232.154 E(VDW )=1296.388 E(ELEC)=-17625.899 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=45.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9264.559 E(kin)=3350.811 temperature=252.785 | | Etotal =-12615.370 grad(E)=24.234 E(BOND)=1282.179 E(ANGL)=864.757 | | E(DIHE)=1495.476 E(IMPR)=165.167 E(VDW )=1174.858 E(ELEC)=-17655.077 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=56.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9149.168 E(kin)=3343.940 temperature=252.267 | | Etotal =-12493.108 grad(E)=24.579 E(BOND)=1308.310 E(ANGL)=873.923 | | E(DIHE)=1489.584 E(IMPR)=179.221 E(VDW )=1223.555 E(ELEC)=-17626.788 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=57.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.942 E(kin)=18.891 temperature=1.425 | | Etotal =77.686 grad(E)=0.228 E(BOND)=21.762 E(ANGL)=17.171 | | E(DIHE)=5.355 E(IMPR)=11.482 E(VDW )=29.926 E(ELEC)=37.135 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=4.275 | | 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 508589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9415.901 E(kin)=3370.321 temperature=254.257 | | Etotal =-12786.222 grad(E)=23.946 E(BOND)=1299.636 E(ANGL)=840.845 | | E(DIHE)=1485.934 E(IMPR)=169.588 E(VDW )=1353.147 E(ELEC)=-17985.620 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=48.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9333.329 E(kin)=3332.968 temperature=251.439 | | Etotal =-12666.297 grad(E)=24.266 E(BOND)=1288.165 E(ANGL)=856.441 | | E(DIHE)=1495.482 E(IMPR)=174.385 E(VDW )=1239.741 E(ELEC)=-17777.381 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=55.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.328 E(kin)=18.215 temperature=1.374 | | Etotal =55.407 grad(E)=0.161 E(BOND)=20.088 E(ANGL)=19.024 | | E(DIHE)=5.290 E(IMPR)=8.082 E(VDW )=70.283 E(ELEC)=105.817 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=5.439 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9241.248 E(kin)=3338.454 temperature=251.853 | | Etotal =-12579.703 grad(E)=24.422 E(BOND)=1298.237 E(ANGL)=865.182 | | E(DIHE)=1492.533 E(IMPR)=176.803 E(VDW )=1231.648 E(ELEC)=-17702.084 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=56.183 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.624 E(kin)=19.350 temperature=1.460 | | Etotal =109.778 grad(E)=0.252 E(BOND)=23.238 E(ANGL)=20.119 | | E(DIHE)=6.085 E(IMPR)=10.219 E(VDW )=54.618 E(ELEC)=109.351 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9416.814 E(kin)=3342.923 temperature=252.190 | | Etotal =-12759.737 grad(E)=23.774 E(BOND)=1278.534 E(ANGL)=835.516 | | E(DIHE)=1496.880 E(IMPR)=170.241 E(VDW )=1259.280 E(ELEC)=-17866.032 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=63.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9435.941 E(kin)=3312.823 temperature=249.920 | | Etotal =-12748.764 grad(E)=24.063 E(BOND)=1292.962 E(ANGL)=841.745 | | E(DIHE)=1492.244 E(IMPR)=175.537 E(VDW )=1312.818 E(ELEC)=-17920.799 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=54.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.542 E(kin)=21.773 temperature=1.643 | | Etotal =23.241 grad(E)=0.198 E(BOND)=20.137 E(ANGL)=18.019 | | E(DIHE)=5.517 E(IMPR)=8.153 E(VDW )=38.899 E(ELEC)=47.173 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9306.146 E(kin)=3329.910 temperature=251.209 | | Etotal =-12636.056 grad(E)=24.303 E(BOND)=1296.479 E(ANGL)=857.370 | | E(DIHE)=1492.437 E(IMPR)=176.381 E(VDW )=1258.705 E(ELEC)=-17774.989 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=55.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.064 E(kin)=23.529 temperature=1.775 | | Etotal =120.688 grad(E)=0.290 E(BOND)=22.391 E(ANGL)=22.364 | | E(DIHE)=5.903 E(IMPR)=9.598 E(VDW )=62.907 E(ELEC)=139.082 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=5.498 | | 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 511312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9464.442 E(kin)=3291.518 temperature=248.312 | | Etotal =-12755.960 grad(E)=24.302 E(BOND)=1325.390 E(ANGL)=814.857 | | E(DIHE)=1494.064 E(IMPR)=172.255 E(VDW )=1247.179 E(ELEC)=-17869.609 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=56.815 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9445.116 E(kin)=3319.553 temperature=250.427 | | Etotal =-12764.669 grad(E)=24.050 E(BOND)=1282.600 E(ANGL)=838.945 | | E(DIHE)=1493.079 E(IMPR)=177.487 E(VDW )=1244.169 E(ELEC)=-17854.273 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=51.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.320 E(kin)=21.053 temperature=1.588 | | Etotal =25.986 grad(E)=0.309 E(BOND)=18.170 E(ANGL)=16.687 | | E(DIHE)=5.571 E(IMPR)=5.923 E(VDW )=9.389 E(ELEC)=19.542 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9340.888 E(kin)=3327.321 temperature=251.013 | | Etotal =-12668.209 grad(E)=24.240 E(BOND)=1293.009 E(ANGL)=852.763 | | E(DIHE)=1492.597 E(IMPR)=176.658 E(VDW )=1255.071 E(ELEC)=-17794.810 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=54.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.965 E(kin)=23.370 temperature=1.763 | | Etotal =119.141 grad(E)=0.315 E(BOND)=22.241 E(ANGL)=22.547 | | E(DIHE)=5.829 E(IMPR)=8.837 E(VDW )=55.042 E(ELEC)=125.626 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.03777 0.03333 -0.01584 ang. mom. [amu A/ps] : 70972.58634 -58435.01923 68708.65887 kin. ener. [Kcal/mol] : 0.74096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-9732.616 E(kin)=2957.613 temperature=223.123 | | Etotal =-12690.229 grad(E)=24.681 E(BOND)=1309.624 E(ANGL)=837.677 | | E(DIHE)=1494.064 E(IMPR)=230.931 E(VDW )=1247.179 E(ELEC)=-17869.609 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=56.815 | | 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 512173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10080.303 E(kin)=2974.860 temperature=224.424 | | Etotal =-13055.162 grad(E)=23.518 E(BOND)=1229.567 E(ANGL)=805.200 | | E(DIHE)=1498.626 E(IMPR)=173.799 E(VDW )=1312.954 E(ELEC)=-18136.722 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=58.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9948.809 E(kin)=3024.832 temperature=228.193 | | Etotal =-12973.641 grad(E)=23.512 E(BOND)=1235.006 E(ANGL)=791.912 | | E(DIHE)=1499.590 E(IMPR)=183.687 E(VDW )=1279.177 E(ELEC)=-18020.090 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=54.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.419 E(kin)=29.997 temperature=2.263 | | Etotal =92.314 grad(E)=0.252 E(BOND)=26.979 E(ANGL)=21.966 | | E(DIHE)=5.241 E(IMPR)=16.379 E(VDW )=13.730 E(ELEC)=67.933 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10201.269 E(kin)=2971.763 temperature=224.190 | | Etotal =-13173.033 grad(E)=23.034 E(BOND)=1266.787 E(ANGL)=772.677 | | E(DIHE)=1479.087 E(IMPR)=172.832 E(VDW )=1356.206 E(ELEC)=-18281.191 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=57.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10161.535 E(kin)=2996.933 temperature=226.089 | | Etotal =-13158.468 grad(E)=23.132 E(BOND)=1225.096 E(ANGL)=778.845 | | E(DIHE)=1492.596 E(IMPR)=169.818 E(VDW )=1318.865 E(ELEC)=-18200.928 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=55.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.978 E(kin)=19.084 temperature=1.440 | | Etotal =36.140 grad(E)=0.176 E(BOND)=24.000 E(ANGL)=14.197 | | E(DIHE)=6.566 E(IMPR)=7.818 E(VDW )=16.252 E(ELEC)=34.884 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10055.172 E(kin)=3010.882 temperature=227.141 | | Etotal =-13066.054 grad(E)=23.322 E(BOND)=1230.051 E(ANGL)=785.379 | | E(DIHE)=1496.093 E(IMPR)=176.752 E(VDW )=1299.021 E(ELEC)=-18110.509 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=54.815 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.276 E(kin)=28.751 temperature=2.169 | | Etotal =115.992 grad(E)=0.289 E(BOND)=26.010 E(ANGL)=19.614 | | E(DIHE)=6.894 E(IMPR)=14.587 E(VDW )=24.902 E(ELEC)=105.316 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=6.106 | | 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 513893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10251.204 E(kin)=3000.429 temperature=226.353 | | Etotal =-13251.633 grad(E)=22.765 E(BOND)=1238.686 E(ANGL)=752.524 | | E(DIHE)=1476.473 E(IMPR)=168.274 E(VDW )=1390.855 E(ELEC)=-18341.923 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=62.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10219.013 E(kin)=2988.989 temperature=225.489 | | Etotal =-13208.002 grad(E)=23.053 E(BOND)=1217.814 E(ANGL)=771.716 | | E(DIHE)=1482.755 E(IMPR)=173.024 E(VDW )=1386.986 E(ELEC)=-18301.370 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=59.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.044 E(kin)=18.597 temperature=1.403 | | Etotal =29.952 grad(E)=0.176 E(BOND)=25.612 E(ANGL)=14.610 | | E(DIHE)=4.065 E(IMPR)=9.329 E(VDW )=9.759 E(ELEC)=31.365 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10109.786 E(kin)=3003.584 temperature=226.591 | | Etotal =-13113.370 grad(E)=23.233 E(BOND)=1225.972 E(ANGL)=780.824 | | E(DIHE)=1491.647 E(IMPR)=175.510 E(VDW )=1328.343 E(ELEC)=-18174.129 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=56.368 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.767 E(kin)=27.801 temperature=2.097 | | Etotal =117.244 grad(E)=0.286 E(BOND)=26.513 E(ANGL)=19.212 | | E(DIHE)=8.759 E(IMPR)=13.189 E(VDW )=46.526 E(ELEC)=125.767 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10239.778 E(kin)=2998.141 temperature=226.180 | | Etotal =-13237.919 grad(E)=23.032 E(BOND)=1248.987 E(ANGL)=764.559 | | E(DIHE)=1491.510 E(IMPR)=162.213 E(VDW )=1394.751 E(ELEC)=-18366.965 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=65.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10255.076 E(kin)=2981.565 temperature=224.929 | | Etotal =-13236.641 grad(E)=22.953 E(BOND)=1216.864 E(ANGL)=764.590 | | E(DIHE)=1487.356 E(IMPR)=172.567 E(VDW )=1357.412 E(ELEC)=-18296.685 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=59.401 | | 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)=11.801 E(kin)=17.825 temperature=1.345 | | Etotal =19.739 grad(E)=0.079 E(BOND)=21.126 E(ANGL)=11.298 | | E(DIHE)=6.359 E(IMPR)=7.449 E(VDW )=21.108 E(ELEC)=32.518 | | E(HARM)=0.000 E(CDIH)=0.687 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10146.108 E(kin)=2998.080 temperature=226.175 | | Etotal =-13144.188 grad(E)=23.163 E(BOND)=1223.695 E(ANGL)=776.766 | | E(DIHE)=1490.574 E(IMPR)=174.774 E(VDW )=1335.610 E(ELEC)=-18204.768 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=57.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.720 E(kin)=27.386 temperature=2.066 | | Etotal =115.135 grad(E)=0.279 E(BOND)=25.580 E(ANGL)=18.925 | | E(DIHE)=8.432 E(IMPR)=12.081 E(VDW )=43.512 E(ELEC)=122.244 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=5.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00678 0.01564 -0.00358 ang. mom. [amu A/ps] : -37611.48977 43961.24275 -72461.64253 kin. ener. [Kcal/mol] : 0.08065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-10575.577 E(kin)=2639.182 temperature=199.100 | | Etotal =-13214.758 grad(E)=23.135 E(BOND)=1236.070 E(ANGL)=789.391 | | E(DIHE)=1491.510 E(IMPR)=173.459 E(VDW )=1394.751 E(ELEC)=-18366.965 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=65.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10874.819 E(kin)=2668.139 temperature=201.285 | | Etotal =-13542.958 grad(E)=22.091 E(BOND)=1169.879 E(ANGL)=720.158 | | E(DIHE)=1480.860 E(IMPR)=177.627 E(VDW )=1396.499 E(ELEC)=-18542.439 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=53.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10754.309 E(kin)=2688.062 temperature=202.788 | | Etotal =-13442.371 grad(E)=22.285 E(BOND)=1162.741 E(ANGL)=742.440 | | E(DIHE)=1484.827 E(IMPR)=157.642 E(VDW )=1336.637 E(ELEC)=-18385.257 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=57.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.116 E(kin)=21.728 temperature=1.639 | | Etotal =76.390 grad(E)=0.238 E(BOND)=23.785 E(ANGL)=17.526 | | E(DIHE)=5.039 E(IMPR)=8.884 E(VDW )=27.153 E(ELEC)=55.971 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11016.609 E(kin)=2652.386 temperature=200.096 | | Etotal =-13668.995 grad(E)=21.927 E(BOND)=1193.335 E(ANGL)=713.862 | | E(DIHE)=1479.350 E(IMPR)=149.476 E(VDW )=1429.205 E(ELEC)=-18700.137 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=63.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10963.506 E(kin)=2668.248 temperature=201.293 | | Etotal =-13631.753 grad(E)=21.867 E(BOND)=1151.258 E(ANGL)=715.697 | | E(DIHE)=1480.904 E(IMPR)=158.630 E(VDW )=1415.044 E(ELEC)=-18613.785 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=58.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.985 E(kin)=14.106 temperature=1.064 | | Etotal =41.348 grad(E)=0.155 E(BOND)=32.164 E(ANGL)=11.963 | | E(DIHE)=3.531 E(IMPR)=10.277 E(VDW )=16.996 E(ELEC)=44.682 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10858.907 E(kin)=2678.155 temperature=202.040 | | Etotal =-13537.062 grad(E)=22.076 E(BOND)=1156.999 E(ANGL)=729.069 | | E(DIHE)=1482.866 E(IMPR)=158.136 E(VDW )=1375.840 E(ELEC)=-18499.521 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=57.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.017 E(kin)=20.825 temperature=1.571 | | Etotal =112.867 grad(E)=0.290 E(BOND)=28.863 E(ANGL)=20.098 | | E(DIHE)=4.772 E(IMPR)=9.618 E(VDW )=45.277 E(ELEC)=124.984 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11102.971 E(kin)=2641.277 temperature=199.258 | | Etotal =-13744.248 grad(E)=21.622 E(BOND)=1155.978 E(ANGL)=701.773 | | E(DIHE)=1488.999 E(IMPR)=147.810 E(VDW )=1380.703 E(ELEC)=-18680.340 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=57.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11053.698 E(kin)=2661.295 temperature=200.768 | | Etotal =-13714.993 grad(E)=21.685 E(BOND)=1139.628 E(ANGL)=705.356 | | E(DIHE)=1484.622 E(IMPR)=155.063 E(VDW )=1389.548 E(ELEC)=-18648.211 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=56.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.942 E(kin)=18.395 temperature=1.388 | | Etotal =35.597 grad(E)=0.140 E(BOND)=26.454 E(ANGL)=11.540 | | E(DIHE)=3.656 E(IMPR)=7.354 E(VDW )=24.466 E(ELEC)=29.648 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10923.837 E(kin)=2672.535 temperature=201.616 | | Etotal =-13596.372 grad(E)=21.945 E(BOND)=1151.209 E(ANGL)=721.164 | | E(DIHE)=1483.451 E(IMPR)=157.111 E(VDW )=1380.410 E(ELEC)=-18549.084 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=57.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.988 E(kin)=21.566 temperature=1.627 | | Etotal =126.295 grad(E)=0.311 E(BOND)=29.252 E(ANGL)=20.943 | | E(DIHE)=4.508 E(IMPR)=9.044 E(VDW )=40.099 E(ELEC)=124.980 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11106.786 E(kin)=2654.839 temperature=200.281 | | Etotal =-13761.625 grad(E)=21.725 E(BOND)=1135.189 E(ANGL)=703.196 | | E(DIHE)=1478.125 E(IMPR)=175.588 E(VDW )=1404.048 E(ELEC)=-18712.752 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11094.071 E(kin)=2652.041 temperature=200.070 | | Etotal =-13746.112 grad(E)=21.593 E(BOND)=1129.425 E(ANGL)=695.553 | | E(DIHE)=1483.979 E(IMPR)=157.011 E(VDW )=1419.842 E(ELEC)=-18690.333 | | E(HARM)=0.000 E(CDIH)=1.587 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.047 E(kin)=14.070 temperature=1.061 | | Etotal =17.050 grad(E)=0.096 E(BOND)=22.814 E(ANGL)=11.540 | | E(DIHE)=3.437 E(IMPR)=12.072 E(VDW )=15.697 E(ELEC)=32.365 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10966.396 E(kin)=2667.411 temperature=201.230 | | Etotal =-13633.807 grad(E)=21.857 E(BOND)=1145.763 E(ANGL)=714.762 | | E(DIHE)=1483.583 E(IMPR)=157.086 E(VDW )=1390.268 E(ELEC)=-18584.396 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=57.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.253 E(kin)=21.841 temperature=1.648 | | Etotal =127.435 grad(E)=0.313 E(BOND)=29.341 E(ANGL)=22.029 | | E(DIHE)=4.272 E(IMPR)=9.889 E(VDW )=39.485 E(ELEC)=125.370 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.00539 -0.00085 -0.01155 ang. mom. [amu A/ps] : 53813.51809 -42438.66265 166915.97600 kin. ener. [Kcal/mol] : 0.04337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-11426.304 E(kin)=2318.545 temperature=174.911 | | Etotal =-13744.849 grad(E)=21.781 E(BOND)=1124.887 E(ANGL)=724.568 | | E(DIHE)=1478.125 E(IMPR)=181.293 E(VDW )=1404.048 E(ELEC)=-18712.752 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11741.768 E(kin)=2366.707 temperature=178.544 | | Etotal =-14108.475 grad(E)=20.482 E(BOND)=1091.437 E(ANGL)=642.225 | | E(DIHE)=1479.619 E(IMPR)=132.016 E(VDW )=1397.167 E(ELEC)=-18907.663 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=55.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11619.678 E(kin)=2359.197 temperature=177.978 | | Etotal =-13978.875 grad(E)=20.751 E(BOND)=1086.478 E(ANGL)=659.298 | | E(DIHE)=1479.615 E(IMPR)=149.631 E(VDW )=1412.538 E(ELEC)=-18821.521 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=53.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.675 E(kin)=25.763 temperature=1.944 | | Etotal =83.230 grad(E)=0.347 E(BOND)=21.544 E(ANGL)=15.345 | | E(DIHE)=3.281 E(IMPR)=12.447 E(VDW )=12.182 E(ELEC)=59.620 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11846.396 E(kin)=2329.101 temperature=175.708 | | Etotal =-14175.497 grad(E)=19.915 E(BOND)=1104.247 E(ANGL)=616.197 | | E(DIHE)=1479.688 E(IMPR)=139.138 E(VDW )=1524.047 E(ELEC)=-19099.199 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=59.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11818.881 E(kin)=2331.019 temperature=175.852 | | Etotal =-14149.899 grad(E)=20.335 E(BOND)=1069.810 E(ANGL)=635.938 | | E(DIHE)=1486.416 E(IMPR)=135.934 E(VDW )=1445.989 E(ELEC)=-18980.043 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=54.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.077 E(kin)=21.079 temperature=1.590 | | Etotal =30.908 grad(E)=0.296 E(BOND)=23.108 E(ANGL)=14.229 | | E(DIHE)=4.150 E(IMPR)=7.768 E(VDW )=38.758 E(ELEC)=58.595 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11719.279 E(kin)=2345.108 temperature=176.915 | | Etotal =-14064.387 grad(E)=20.543 E(BOND)=1078.144 E(ANGL)=647.618 | | E(DIHE)=1483.015 E(IMPR)=142.783 E(VDW )=1429.264 E(ELEC)=-18900.782 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=53.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.133 E(kin)=27.432 temperature=2.069 | | Etotal =106.083 grad(E)=0.384 E(BOND)=23.844 E(ANGL)=18.851 | | E(DIHE)=5.055 E(IMPR)=12.431 E(VDW )=33.242 E(ELEC)=98.875 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.682 | | 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 523547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11906.669 E(kin)=2339.905 temperature=176.523 | | Etotal =-14246.574 grad(E)=19.912 E(BOND)=1106.817 E(ANGL)=625.595 | | E(DIHE)=1481.384 E(IMPR)=148.624 E(VDW )=1550.929 E(ELEC)=-19215.400 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=54.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11873.101 E(kin)=2327.538 temperature=175.590 | | Etotal =-14200.639 grad(E)=20.210 E(BOND)=1078.453 E(ANGL)=633.606 | | E(DIHE)=1480.173 E(IMPR)=144.308 E(VDW )=1553.676 E(ELEC)=-19147.833 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=55.801 | | 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)=22.662 E(kin)=16.927 temperature=1.277 | | Etotal =28.781 grad(E)=0.264 E(BOND)=24.677 E(ANGL)=16.509 | | E(DIHE)=3.539 E(IMPR)=5.890 E(VDW )=10.232 E(ELEC)=34.087 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=3.472 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11770.553 E(kin)=2339.251 temperature=176.473 | | Etotal =-14109.804 grad(E)=20.432 E(BOND)=1078.247 E(ANGL)=642.947 | | E(DIHE)=1482.068 E(IMPR)=143.291 E(VDW )=1470.734 E(ELEC)=-18983.132 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=54.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.990 E(kin)=25.803 temperature=1.947 | | Etotal =109.105 grad(E)=0.382 E(BOND)=24.125 E(ANGL)=19.272 | | E(DIHE)=4.797 E(IMPR)=10.729 E(VDW )=64.894 E(ELEC)=143.066 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=3.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11911.951 E(kin)=2293.311 temperature=173.007 | | Etotal =-14205.262 grad(E)=20.330 E(BOND)=1103.843 E(ANGL)=654.446 | | E(DIHE)=1484.319 E(IMPR)=136.798 E(VDW )=1560.636 E(ELEC)=-19209.578 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=63.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11904.444 E(kin)=2319.787 temperature=175.005 | | Etotal =-14224.231 grad(E)=20.156 E(BOND)=1062.966 E(ANGL)=636.015 | | E(DIHE)=1482.046 E(IMPR)=136.701 E(VDW )=1531.491 E(ELEC)=-19130.455 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=55.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.434 E(kin)=16.254 temperature=1.226 | | Etotal =17.656 grad(E)=0.209 E(BOND)=22.042 E(ANGL)=16.183 | | E(DIHE)=4.411 E(IMPR)=5.836 E(VDW )=18.742 E(ELEC)=39.818 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=2.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11804.026 E(kin)=2334.385 temperature=176.106 | | Etotal =-14138.411 grad(E)=20.363 E(BOND)=1074.427 E(ANGL)=641.214 | | E(DIHE)=1482.062 E(IMPR)=141.644 E(VDW )=1485.923 E(ELEC)=-19019.963 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=54.776 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.103 E(kin)=25.228 temperature=1.903 | | Etotal =107.056 grad(E)=0.367 E(BOND)=24.531 E(ANGL)=18.789 | | E(DIHE)=4.703 E(IMPR)=10.148 E(VDW )=62.756 E(ELEC)=140.772 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=2.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00561 -0.00059 0.02818 ang. mom. [amu A/ps] :-233293.02312 147645.79973-254772.61491 kin. ener. [Kcal/mol] : 0.21940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-12217.349 E(kin)=1968.212 temperature=148.482 | | Etotal =-14185.561 grad(E)=20.421 E(BOND)=1098.063 E(ANGL)=675.436 | | E(DIHE)=1484.319 E(IMPR)=141.288 E(VDW )=1560.636 E(ELEC)=-19209.578 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=63.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12556.684 E(kin)=1997.414 temperature=150.685 | | Etotal =-14554.097 grad(E)=19.250 E(BOND)=1058.868 E(ANGL)=582.788 | | E(DIHE)=1480.737 E(IMPR)=139.866 E(VDW )=1575.783 E(ELEC)=-19445.556 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=49.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12415.568 E(kin)=2030.285 temperature=153.165 | | Etotal =-14445.853 grad(E)=19.500 E(BOND)=1019.513 E(ANGL)=602.592 | | E(DIHE)=1482.544 E(IMPR)=136.624 E(VDW )=1526.344 E(ELEC)=-19271.171 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=55.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.032 E(kin)=22.448 temperature=1.694 | | Etotal =98.710 grad(E)=0.321 E(BOND)=28.640 E(ANGL)=25.200 | | E(DIHE)=2.822 E(IMPR)=5.160 E(VDW )=23.357 E(ELEC)=67.696 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.856 | | 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 525700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12623.004 E(kin)=2002.998 temperature=151.106 | | Etotal =-14626.002 grad(E)=18.939 E(BOND)=1038.791 E(ANGL)=592.757 | | E(DIHE)=1477.506 E(IMPR)=129.659 E(VDW )=1595.179 E(ELEC)=-19514.877 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=54.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12605.217 E(kin)=1996.206 temperature=150.594 | | Etotal =-14601.424 grad(E)=19.084 E(BOND)=1011.656 E(ANGL)=587.170 | | E(DIHE)=1481.817 E(IMPR)=133.574 E(VDW )=1593.516 E(ELEC)=-19463.702 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=52.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.224 E(kin)=16.079 temperature=1.213 | | Etotal =24.980 grad(E)=0.177 E(BOND)=25.433 E(ANGL)=12.924 | | E(DIHE)=2.850 E(IMPR)=6.577 E(VDW )=10.184 E(ELEC)=33.247 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12510.393 E(kin)=2013.246 temperature=151.879 | | Etotal =-14523.639 grad(E)=19.292 E(BOND)=1015.584 E(ANGL)=594.881 | | E(DIHE)=1482.181 E(IMPR)=135.099 E(VDW )=1559.930 E(ELEC)=-19367.437 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=54.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.949 E(kin)=25.915 temperature=1.955 | | Etotal =105.992 grad(E)=0.332 E(BOND)=27.367 E(ANGL)=21.459 | | E(DIHE)=2.859 E(IMPR)=6.105 E(VDW )=38.114 E(ELEC)=110.050 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=3.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12647.516 E(kin)=2010.605 temperature=151.680 | | Etotal =-14658.121 grad(E)=18.997 E(BOND)=1010.086 E(ANGL)=565.431 | | E(DIHE)=1481.744 E(IMPR)=136.513 E(VDW )=1608.798 E(ELEC)=-19517.025 | | E(HARM)=0.000 E(CDIH)=0.034 E(NCS )=0.000 E(NOE )=56.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12656.809 E(kin)=1991.787 temperature=150.261 | | Etotal =-14648.596 grad(E)=18.967 E(BOND)=1006.326 E(ANGL)=575.070 | | E(DIHE)=1483.441 E(IMPR)=133.542 E(VDW )=1597.267 E(ELEC)=-19504.592 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=59.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.408 E(kin)=15.711 temperature=1.185 | | Etotal =15.517 grad(E)=0.126 E(BOND)=19.839 E(ANGL)=16.968 | | E(DIHE)=5.280 E(IMPR)=5.247 E(VDW )=16.260 E(ELEC)=24.122 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12559.198 E(kin)=2006.093 temperature=151.340 | | Etotal =-14565.291 grad(E)=19.183 E(BOND)=1012.498 E(ANGL)=588.277 | | E(DIHE)=1482.601 E(IMPR)=134.580 E(VDW )=1572.375 E(ELEC)=-19413.155 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=56.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.744 E(kin)=25.146 temperature=1.897 | | Etotal =105.070 grad(E)=0.320 E(BOND)=25.487 E(ANGL)=22.140 | | E(DIHE)=3.885 E(IMPR)=5.879 E(VDW )=36.964 E(ELEC)=111.572 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12679.011 E(kin)=1985.536 temperature=149.789 | | Etotal =-14664.547 grad(E)=18.980 E(BOND)=1003.500 E(ANGL)=566.369 | | E(DIHE)=1475.898 E(IMPR)=132.751 E(VDW )=1622.071 E(ELEC)=-19524.132 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=58.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12667.219 E(kin)=1991.566 temperature=150.244 | | Etotal =-14658.785 grad(E)=18.965 E(BOND)=1008.572 E(ANGL)=579.223 | | E(DIHE)=1478.396 E(IMPR)=134.447 E(VDW )=1618.838 E(ELEC)=-19535.089 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=55.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.529 E(kin)=14.996 temperature=1.131 | | Etotal =16.042 grad(E)=0.151 E(BOND)=23.121 E(ANGL)=9.302 | | E(DIHE)=3.769 E(IMPR)=5.440 E(VDW )=10.858 E(ELEC)=26.780 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=2.834 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12586.204 E(kin)=2002.461 temperature=151.066 | | Etotal =-14588.665 grad(E)=19.129 E(BOND)=1011.517 E(ANGL)=586.014 | | E(DIHE)=1481.550 E(IMPR)=134.547 E(VDW )=1583.991 E(ELEC)=-19443.639 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=55.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.233 E(kin)=23.875 temperature=1.801 | | Etotal =99.915 grad(E)=0.302 E(BOND)=24.974 E(ANGL)=20.116 | | E(DIHE)=4.265 E(IMPR)=5.773 E(VDW )=38.197 E(ELEC)=110.920 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=3.834 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : 0.00059 0.01242 0.00397 ang. mom. [amu A/ps] : 80176.42831 -93851.18650 27812.61904 kin. ener. [Kcal/mol] : 0.04524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-13006.350 E(kin)=1635.783 temperature=123.404 | | Etotal =-14642.133 grad(E)=19.120 E(BOND)=1003.500 E(ANGL)=586.134 | | E(DIHE)=1475.898 E(IMPR)=135.400 E(VDW )=1622.071 E(ELEC)=-19524.132 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=58.088 | | 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 529932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13347.108 E(kin)=1675.741 temperature=126.418 | | Etotal =-15022.849 grad(E)=17.803 E(BOND)=953.347 E(ANGL)=524.943 | | E(DIHE)=1474.310 E(IMPR)=122.543 E(VDW )=1635.320 E(ELEC)=-19796.844 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=62.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13192.768 E(kin)=1699.438 temperature=128.206 | | Etotal =-14892.206 grad(E)=18.084 E(BOND)=956.609 E(ANGL)=538.027 | | E(DIHE)=1477.507 E(IMPR)=129.525 E(VDW )=1611.086 E(ELEC)=-19665.822 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=59.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.721 E(kin)=17.972 temperature=1.356 | | Etotal =101.594 grad(E)=0.409 E(BOND)=18.591 E(ANGL)=18.194 | | E(DIHE)=2.651 E(IMPR)=7.206 E(VDW )=13.961 E(ELEC)=80.558 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13418.172 E(kin)=1653.582 temperature=124.746 | | Etotal =-15071.754 grad(E)=17.370 E(BOND)=967.113 E(ANGL)=512.148 | | E(DIHE)=1474.414 E(IMPR)=126.084 E(VDW )=1673.765 E(ELEC)=-19877.691 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=51.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13393.321 E(kin)=1664.621 temperature=125.579 | | Etotal =-15057.942 grad(E)=17.552 E(BOND)=939.554 E(ANGL)=517.840 | | E(DIHE)=1474.933 E(IMPR)=122.919 E(VDW )=1656.425 E(ELEC)=-19828.151 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=57.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.314 E(kin)=12.273 temperature=0.926 | | Etotal =17.152 grad(E)=0.199 E(BOND)=14.089 E(ANGL)=12.424 | | E(DIHE)=1.840 E(IMPR)=5.307 E(VDW )=9.766 E(ELEC)=26.273 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13293.044 E(kin)=1682.030 temperature=126.892 | | Etotal =-14975.074 grad(E)=17.818 E(BOND)=948.082 E(ANGL)=527.933 | | E(DIHE)=1476.220 E(IMPR)=126.222 E(VDW )=1633.756 E(ELEC)=-19746.987 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=58.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.520 E(kin)=23.235 temperature=1.753 | | Etotal =110.340 grad(E)=0.418 E(BOND)=18.568 E(ANGL)=18.563 | | E(DIHE)=2.620 E(IMPR)=7.138 E(VDW )=25.672 E(ELEC)=100.884 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13403.325 E(kin)=1666.335 temperature=125.708 | | Etotal =-15069.660 grad(E)=17.355 E(BOND)=953.692 E(ANGL)=502.538 | | E(DIHE)=1483.159 E(IMPR)=124.475 E(VDW )=1743.535 E(ELEC)=-19931.765 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=51.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13426.799 E(kin)=1655.330 temperature=124.878 | | Etotal =-15082.129 grad(E)=17.456 E(BOND)=939.983 E(ANGL)=510.139 | | E(DIHE)=1478.137 E(IMPR)=122.784 E(VDW )=1685.989 E(ELEC)=-19874.515 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=53.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.928 E(kin)=13.489 temperature=1.018 | | Etotal =17.775 grad(E)=0.186 E(BOND)=14.447 E(ANGL)=10.345 | | E(DIHE)=2.913 E(IMPR)=6.121 E(VDW )=25.311 E(ELEC)=19.084 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=1.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13337.629 E(kin)=1673.130 temperature=126.221 | | Etotal =-15010.759 grad(E)=17.697 E(BOND)=945.382 E(ANGL)=522.002 | | E(DIHE)=1476.859 E(IMPR)=125.076 E(VDW )=1651.167 E(ELEC)=-19789.496 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=57.091 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.161 E(kin)=24.062 temperature=1.815 | | Etotal =103.773 grad(E)=0.396 E(BOND)=17.720 E(ANGL)=18.324 | | E(DIHE)=2.867 E(IMPR)=7.006 E(VDW )=35.485 E(ELEC)=102.570 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13446.196 E(kin)=1654.929 temperature=124.848 | | Etotal =-15101.125 grad(E)=17.383 E(BOND)=936.895 E(ANGL)=523.835 | | E(DIHE)=1477.037 E(IMPR)=125.321 E(VDW )=1645.767 E(ELEC)=-19875.021 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=63.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13426.635 E(kin)=1662.131 temperature=125.391 | | Etotal =-15088.765 grad(E)=17.455 E(BOND)=941.345 E(ANGL)=518.354 | | E(DIHE)=1479.174 E(IMPR)=121.020 E(VDW )=1708.996 E(ELEC)=-19916.027 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=56.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.196 E(kin)=11.971 temperature=0.903 | | Etotal =19.556 grad(E)=0.161 E(BOND)=12.443 E(ANGL)=8.765 | | E(DIHE)=2.476 E(IMPR)=4.558 E(VDW )=36.746 E(ELEC)=22.257 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=4.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13359.881 E(kin)=1670.380 temperature=126.014 | | Etotal =-15030.261 grad(E)=17.637 E(BOND)=944.373 E(ANGL)=521.090 | | E(DIHE)=1477.438 E(IMPR)=124.062 E(VDW )=1665.624 E(ELEC)=-19821.129 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=57.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.113 E(kin)=22.198 temperature=1.675 | | Etotal =96.504 grad(E)=0.368 E(BOND)=16.651 E(ANGL)=16.539 | | E(DIHE)=2.950 E(IMPR)=6.715 E(VDW )=43.692 E(ELEC)=104.958 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00154 0.00432 0.02686 ang. mom. [amu A/ps] : 118435.11263 21736.34862 74800.28887 kin. ener. [Kcal/mol] : 0.19729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-13758.791 E(kin)=1326.330 temperature=100.058 | | Etotal =-15085.121 grad(E)=17.471 E(BOND)=936.895 E(ANGL)=539.839 | | E(DIHE)=1477.037 E(IMPR)=125.321 E(VDW )=1645.767 E(ELEC)=-19875.021 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=63.929 | | 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 533730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14104.153 E(kin)=1353.737 temperature=102.126 | | Etotal =-15457.890 grad(E)=15.649 E(BOND)=890.493 E(ANGL)=447.919 | | E(DIHE)=1476.434 E(IMPR)=109.789 E(VDW )=1716.245 E(ELEC)=-20151.186 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=51.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13969.050 E(kin)=1367.933 temperature=103.197 | | Etotal =-15336.983 grad(E)=16.108 E(BOND)=883.116 E(ANGL)=472.891 | | E(DIHE)=1473.845 E(IMPR)=115.424 E(VDW )=1667.394 E(ELEC)=-20009.748 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=58.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.843 E(kin)=22.534 temperature=1.700 | | Etotal =97.151 grad(E)=0.376 E(BOND)=18.110 E(ANGL)=21.972 | | E(DIHE)=2.161 E(IMPR)=4.112 E(VDW )=25.414 E(ELEC)=90.359 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=3.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14164.640 E(kin)=1328.120 temperature=100.193 | | Etotal =-15492.760 grad(E)=15.373 E(BOND)=888.803 E(ANGL)=436.647 | | E(DIHE)=1482.057 E(IMPR)=110.878 E(VDW )=1817.245 E(ELEC)=-20282.215 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=51.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14145.242 E(kin)=1332.047 temperature=100.490 | | Etotal =-15477.289 grad(E)=15.613 E(BOND)=874.038 E(ANGL)=444.211 | | E(DIHE)=1482.603 E(IMPR)=111.704 E(VDW )=1757.753 E(ELEC)=-20202.362 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=53.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.013 E(kin)=11.950 temperature=0.902 | | Etotal =19.218 grad(E)=0.217 E(BOND)=19.067 E(ANGL)=8.822 | | E(DIHE)=2.609 E(IMPR)=5.201 E(VDW )=26.068 E(ELEC)=45.310 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=2.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14057.146 E(kin)=1349.990 temperature=101.843 | | Etotal =-15407.136 grad(E)=15.861 E(BOND)=878.577 E(ANGL)=458.551 | | E(DIHE)=1478.224 E(IMPR)=113.564 E(VDW )=1712.574 E(ELEC)=-20106.055 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=55.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.679 E(kin)=25.441 temperature=1.919 | | Etotal =99.122 grad(E)=0.394 E(BOND)=19.141 E(ANGL)=22.044 | | E(DIHE)=4.992 E(IMPR)=5.044 E(VDW )=51.999 E(ELEC)=119.933 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14190.294 E(kin)=1321.111 temperature=99.665 | | Etotal =-15511.405 grad(E)=15.380 E(BOND)=855.953 E(ANGL)=435.442 | | E(DIHE)=1475.457 E(IMPR)=105.229 E(VDW )=1723.054 E(ELEC)=-20169.350 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=61.300 | | 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)=-14173.714 E(kin)=1328.680 temperature=100.236 | | Etotal =-15502.395 grad(E)=15.525 E(BOND)=865.938 E(ANGL)=446.953 | | E(DIHE)=1477.055 E(IMPR)=109.691 E(VDW )=1751.880 E(ELEC)=-20211.260 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=56.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.842 E(kin)=9.869 temperature=0.745 | | Etotal =15.088 grad(E)=0.131 E(BOND)=14.774 E(ANGL)=7.599 | | E(DIHE)=2.154 E(IMPR)=4.236 E(VDW )=38.972 E(ELEC)=33.805 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14096.002 E(kin)=1342.887 temperature=101.307 | | Etotal =-15438.889 grad(E)=15.749 E(BOND)=874.364 E(ANGL)=454.685 | | E(DIHE)=1477.834 E(IMPR)=112.273 E(VDW )=1725.676 E(ELEC)=-20141.123 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=56.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.607 E(kin)=23.767 temperature=1.793 | | Etotal =92.965 grad(E)=0.367 E(BOND)=18.775 E(ANGL)=19.316 | | E(DIHE)=4.297 E(IMPR)=5.126 E(VDW )=51.500 E(ELEC)=111.489 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=4.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14179.717 E(kin)=1334.555 temperature=100.679 | | Etotal =-15514.272 grad(E)=15.598 E(BOND)=868.484 E(ANGL)=458.083 | | E(DIHE)=1477.585 E(IMPR)=114.855 E(VDW )=1708.817 E(ELEC)=-20194.643 | | E(HARM)=0.000 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=52.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.704 E(kin)=1324.997 temperature=99.958 | | Etotal =-15495.702 grad(E)=15.519 E(BOND)=865.015 E(ANGL)=445.817 | | E(DIHE)=1480.459 E(IMPR)=117.228 E(VDW )=1719.460 E(ELEC)=-20185.202 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=60.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.787 E(kin)=10.879 temperature=0.821 | | Etotal =11.152 grad(E)=0.138 E(BOND)=14.141 E(ANGL)=8.883 | | E(DIHE)=2.974 E(IMPR)=7.125 E(VDW )=12.536 E(ELEC)=21.270 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14114.678 E(kin)=1338.415 temperature=100.970 | | Etotal =-15453.092 grad(E)=15.691 E(BOND)=872.027 E(ANGL)=452.468 | | E(DIHE)=1478.490 E(IMPR)=113.512 E(VDW )=1724.122 E(ELEC)=-20152.143 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=57.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.980 E(kin)=22.655 temperature=1.709 | | Etotal =84.369 grad(E)=0.340 E(BOND)=18.187 E(ANGL)=17.728 | | E(DIHE)=4.165 E(IMPR)=6.083 E(VDW )=45.119 E(ELEC)=98.994 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00809 0.00451 -0.00239 ang. mom. [amu A/ps] : -26461.93543 104202.52875 -14479.29903 kin. ener. [Kcal/mol] : 0.02431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-14502.921 E(kin)=1011.350 temperature=76.296 | | Etotal =-15514.272 grad(E)=15.598 E(BOND)=868.484 E(ANGL)=458.083 | | E(DIHE)=1477.585 E(IMPR)=114.855 E(VDW )=1708.817 E(ELEC)=-20194.643 | | E(HARM)=0.000 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=52.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14843.385 E(kin)=1008.629 temperature=76.091 | | Etotal =-15852.014 grad(E)=13.633 E(BOND)=802.734 E(ANGL)=393.541 | | E(DIHE)=1474.355 E(IMPR)=100.621 E(VDW )=1727.758 E(ELEC)=-20406.678 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=54.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14718.999 E(kin)=1035.450 temperature=78.114 | | Etotal =-15754.449 grad(E)=14.037 E(BOND)=808.409 E(ANGL)=402.799 | | E(DIHE)=1476.651 E(IMPR)=109.712 E(VDW )=1709.039 E(ELEC)=-20318.472 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=56.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.666 E(kin)=24.532 temperature=1.851 | | Etotal =83.993 grad(E)=0.482 E(BOND)=18.669 E(ANGL)=17.774 | | E(DIHE)=3.080 E(IMPR)=6.496 E(VDW )=11.779 E(ELEC)=63.637 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14908.605 E(kin)=1000.097 temperature=75.447 | | Etotal =-15908.702 grad(E)=13.199 E(BOND)=826.052 E(ANGL)=380.439 | | E(DIHE)=1474.608 E(IMPR)=100.709 E(VDW )=1840.736 E(ELEC)=-20581.289 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=48.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14882.235 E(kin)=1001.719 temperature=75.570 | | Etotal =-15883.954 grad(E)=13.513 E(BOND)=797.100 E(ANGL)=387.160 | | E(DIHE)=1475.901 E(IMPR)=98.729 E(VDW )=1788.868 E(ELEC)=-20486.398 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=54.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.315 E(kin)=12.757 temperature=0.962 | | Etotal =19.367 grad(E)=0.276 E(BOND)=14.424 E(ANGL)=9.750 | | E(DIHE)=1.887 E(IMPR)=3.399 E(VDW )=32.036 E(ELEC)=45.927 | | E(HARM)=0.000 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=2.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14800.617 E(kin)=1018.585 temperature=76.842 | | Etotal =-15819.202 grad(E)=13.775 E(BOND)=802.754 E(ANGL)=394.980 | | E(DIHE)=1476.276 E(IMPR)=104.221 E(VDW )=1748.953 E(ELEC)=-20402.435 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=55.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.451 E(kin)=25.821 temperature=1.948 | | Etotal =88.926 grad(E)=0.472 E(BOND)=17.614 E(ANGL)=16.329 | | E(DIHE)=2.582 E(IMPR)=7.552 E(VDW )=46.644 E(ELEC)=100.644 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14913.495 E(kin)=1004.646 temperature=75.791 | | Etotal =-15918.141 grad(E)=13.327 E(BOND)=800.253 E(ANGL)=383.329 | | E(DIHE)=1479.878 E(IMPR)=99.604 E(VDW )=1820.750 E(ELEC)=-20555.775 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=52.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14914.733 E(kin)=994.976 temperature=75.061 | | Etotal =-15909.709 grad(E)=13.429 E(BOND)=798.523 E(ANGL)=384.859 | | E(DIHE)=1476.762 E(IMPR)=99.268 E(VDW )=1839.645 E(ELEC)=-20565.984 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=55.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.140 E(kin)=9.749 temperature=0.735 | | Etotal =10.307 grad(E)=0.211 E(BOND)=13.319 E(ANGL)=7.069 | | E(DIHE)=1.757 E(IMPR)=4.969 E(VDW )=9.650 E(ELEC)=17.739 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14838.656 E(kin)=1010.715 temperature=76.248 | | Etotal =-15849.371 grad(E)=13.659 E(BOND)=801.344 E(ANGL)=391.606 | | E(DIHE)=1476.438 E(IMPR)=102.570 E(VDW )=1779.184 E(ELEC)=-20456.951 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.335 E(kin)=24.495 temperature=1.848 | | Etotal =84.425 grad(E)=0.436 E(BOND)=16.430 E(ANGL)=14.737 | | E(DIHE)=2.350 E(IMPR)=7.190 E(VDW )=57.526 E(ELEC)=113.145 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=4.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14906.671 E(kin)=987.081 temperature=74.465 | | Etotal =-15893.752 grad(E)=13.577 E(BOND)=805.088 E(ANGL)=397.387 | | E(DIHE)=1475.409 E(IMPR)=102.572 E(VDW )=1799.192 E(ELEC)=-20532.183 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=58.346 | | 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)=-14910.586 E(kin)=993.163 temperature=74.924 | | Etotal =-15903.749 grad(E)=13.448 E(BOND)=794.973 E(ANGL)=386.380 | | E(DIHE)=1474.381 E(IMPR)=101.122 E(VDW )=1808.690 E(ELEC)=-20526.914 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=56.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.650 E(kin)=7.022 temperature=0.530 | | Etotal =8.358 grad(E)=0.148 E(BOND)=9.842 E(ANGL)=7.112 | | E(DIHE)=2.356 E(IMPR)=2.219 E(VDW )=4.158 E(ELEC)=11.993 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=2.390 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14856.638 E(kin)=1006.327 temperature=75.917 | | Etotal =-15862.965 grad(E)=13.606 E(BOND)=799.751 E(ANGL)=390.300 | | E(DIHE)=1475.924 E(IMPR)=102.208 E(VDW )=1786.561 E(ELEC)=-20474.442 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=55.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.603 E(kin)=22.806 temperature=1.720 | | Etotal =76.926 grad(E)=0.396 E(BOND)=15.306 E(ANGL)=13.440 | | E(DIHE)=2.515 E(IMPR)=6.356 E(VDW )=51.474 E(ELEC)=102.738 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=3.855 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00186 0.00473 -0.00702 ang. mom. [amu A/ps] : 26319.51564 9604.39577 14234.94889 kin. ener. [Kcal/mol] : 0.01994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-15228.039 E(kin)=665.714 temperature=50.221 | | Etotal =-15893.752 grad(E)=13.577 E(BOND)=805.088 E(ANGL)=397.387 | | E(DIHE)=1475.409 E(IMPR)=102.572 E(VDW )=1799.192 E(ELEC)=-20532.183 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=58.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15579.671 E(kin)=679.590 temperature=51.268 | | Etotal =-16259.261 grad(E)=11.080 E(BOND)=739.783 E(ANGL)=326.236 | | E(DIHE)=1471.767 E(IMPR)=91.313 E(VDW )=1847.745 E(ELEC)=-20790.876 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=53.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15448.285 E(kin)=705.755 temperature=53.242 | | Etotal =-16154.040 grad(E)=11.599 E(BOND)=738.549 E(ANGL)=342.683 | | E(DIHE)=1472.533 E(IMPR)=92.104 E(VDW )=1806.081 E(ELEC)=-20661.812 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=54.940 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.607 E(kin)=25.349 temperature=1.912 | | Etotal =91.861 grad(E)=0.592 E(BOND)=18.191 E(ANGL)=18.914 | | E(DIHE)=2.675 E(IMPR)=2.453 E(VDW )=13.945 E(ELEC)=73.728 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15638.986 E(kin)=681.931 temperature=51.445 | | Etotal =-16320.917 grad(E)=10.349 E(BOND)=736.451 E(ANGL)=314.836 | | E(DIHE)=1469.088 E(IMPR)=86.473 E(VDW )=1909.697 E(ELEC)=-20888.915 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15616.550 E(kin)=669.781 temperature=50.528 | | Etotal =-16286.332 grad(E)=10.951 E(BOND)=727.152 E(ANGL)=324.191 | | E(DIHE)=1468.673 E(IMPR)=86.390 E(VDW )=1905.366 E(ELEC)=-20853.389 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=54.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.247 E(kin)=12.527 temperature=0.945 | | Etotal =17.908 grad(E)=0.396 E(BOND)=12.280 E(ANGL)=8.840 | | E(DIHE)=1.275 E(IMPR)=3.366 E(VDW )=21.051 E(ELEC)=34.367 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15532.418 E(kin)=687.768 temperature=51.885 | | Etotal =-16220.186 grad(E)=11.275 E(BOND)=732.850 E(ANGL)=333.437 | | E(DIHE)=1470.603 E(IMPR)=89.247 E(VDW )=1855.724 E(ELEC)=-20757.600 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=54.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.422 E(kin)=26.894 temperature=2.029 | | Etotal =93.568 grad(E)=0.599 E(BOND)=16.533 E(ANGL)=17.419 | | E(DIHE)=2.849 E(IMPR)=4.103 E(VDW )=52.756 E(ELEC)=111.731 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15646.270 E(kin)=672.582 temperature=50.740 | | Etotal =-16318.853 grad(E)=10.588 E(BOND)=723.835 E(ANGL)=310.221 | | E(DIHE)=1477.402 E(IMPR)=87.418 E(VDW )=1904.436 E(ELEC)=-20877.130 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=53.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15641.192 E(kin)=663.721 temperature=50.071 | | Etotal =-16304.913 grad(E)=10.858 E(BOND)=723.436 E(ANGL)=321.210 | | E(DIHE)=1472.593 E(IMPR)=87.452 E(VDW )=1904.246 E(ELEC)=-20867.000 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=52.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.281 E(kin)=10.387 temperature=0.784 | | Etotal =11.441 grad(E)=0.351 E(BOND)=10.764 E(ANGL)=9.221 | | E(DIHE)=3.591 E(IMPR)=2.620 E(VDW )=4.766 E(ELEC)=12.004 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15568.676 E(kin)=679.752 temperature=51.281 | | Etotal =-16248.428 grad(E)=11.136 E(BOND)=729.712 E(ANGL)=329.361 | | E(DIHE)=1471.266 E(IMPR)=88.649 E(VDW )=1871.898 E(ELEC)=-20794.067 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=53.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.589 E(kin)=25.429 temperature=1.918 | | Etotal =86.461 grad(E)=0.565 E(BOND)=15.509 E(ANGL)=16.244 | | E(DIHE)=3.254 E(IMPR)=3.772 E(VDW )=48.849 E(ELEC)=105.025 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=3.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15627.991 E(kin)=656.248 temperature=49.507 | | Etotal =-16284.238 grad(E)=11.076 E(BOND)=721.315 E(ANGL)=322.413 | | E(DIHE)=1475.224 E(IMPR)=93.272 E(VDW )=1882.127 E(ELEC)=-20831.070 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=51.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15639.443 E(kin)=660.511 temperature=49.829 | | Etotal =-16299.954 grad(E)=10.868 E(BOND)=722.242 E(ANGL)=316.819 | | E(DIHE)=1476.514 E(IMPR)=91.227 E(VDW )=1899.946 E(ELEC)=-20861.339 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=53.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.725 E(kin)=7.553 temperature=0.570 | | Etotal =10.876 grad(E)=0.253 E(BOND)=7.986 E(ANGL)=7.244 | | E(DIHE)=2.595 E(IMPR)=4.632 E(VDW )=12.878 E(ELEC)=20.571 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15586.368 E(kin)=674.942 temperature=50.918 | | Etotal =-16261.310 grad(E)=11.069 E(BOND)=727.845 E(ANGL)=326.226 | | E(DIHE)=1472.578 E(IMPR)=89.293 E(VDW )=1878.910 E(ELEC)=-20810.885 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=53.762 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.320 E(kin)=23.847 temperature=1.799 | | Etotal =78.320 grad(E)=0.518 E(BOND)=14.381 E(ANGL)=15.508 | | E(DIHE)=3.846 E(IMPR)=4.157 E(VDW )=44.482 E(ELEC)=96.057 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 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: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 SELRPN: 532 atoms have been selected out of 4447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 SELRPN: 4447 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 SELRPN: 2 atoms have been selected out of 4447 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: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 SELRPN: 6 atoms have been selected out of 4447 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: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 SELRPN: 1 atoms have been selected out of 4447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 62 atoms have been selected out of 4447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 SELRPN: 67 atoms have been selected out of 4447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4447 atoms have been selected out of 4447 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= 13341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 velocity [A/ps] : -0.00220 -0.00994 -0.00343 ang. mom. [amu A/ps] : -11216.07099 4297.69163 27132.39091 kin. ener. [Kcal/mol] : 0.03066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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)=-15957.116 E(kin)=327.123 temperature=24.678 | | Etotal =-16284.238 grad(E)=11.076 E(BOND)=721.315 E(ANGL)=322.413 | | E(DIHE)=1475.224 E(IMPR)=93.272 E(VDW )=1882.127 E(ELEC)=-20831.070 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=51.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16302.109 E(kin)=345.127 temperature=26.036 | | Etotal =-16647.237 grad(E)=7.735 E(BOND)=656.133 E(ANGL)=256.061 | | E(DIHE)=1473.994 E(IMPR)=76.773 E(VDW )=1912.801 E(ELEC)=-21078.460 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=54.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16174.799 E(kin)=373.684 temperature=28.191 | | Etotal =-16548.483 grad(E)=8.477 E(BOND)=661.667 E(ANGL)=273.177 | | E(DIHE)=1474.780 E(IMPR)=80.865 E(VDW )=1872.861 E(ELEC)=-20964.938 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=52.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.339 E(kin)=24.489 temperature=1.847 | | Etotal =90.989 grad(E)=0.780 E(BOND)=15.948 E(ANGL)=15.198 | | E(DIHE)=1.830 E(IMPR)=3.853 E(VDW )=18.771 E(ELEC)=75.523 | | E(HARM)=0.000 E(CDIH)=0.185 E(NCS )=0.000 E(NOE )=1.388 | | 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 541452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16344.398 E(kin)=338.694 temperature=25.551 | | Etotal =-16683.092 grad(E)=7.263 E(BOND)=663.214 E(ANGL)=249.644 | | E(DIHE)=1471.579 E(IMPR)=75.380 E(VDW )=2005.323 E(ELEC)=-21198.260 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=48.804 | | 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)=-16327.880 E(kin)=336.308 temperature=25.371 | | Etotal =-16664.188 grad(E)=7.663 E(BOND)=650.986 E(ANGL)=256.857 | | E(DIHE)=1473.595 E(IMPR)=77.198 E(VDW )=1967.539 E(ELEC)=-21142.500 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=51.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.093 E(kin)=7.953 temperature=0.600 | | Etotal =12.515 grad(E)=0.370 E(BOND)=8.469 E(ANGL)=6.570 | | E(DIHE)=2.114 E(IMPR)=2.319 E(VDW )=27.516 E(ELEC)=35.263 | | E(HARM)=0.000 E(CDIH)=0.261 E(NCS )=0.000 E(NOE )=1.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16251.340 E(kin)=354.996 temperature=26.781 | | Etotal =-16606.336 grad(E)=8.070 E(BOND)=656.326 E(ANGL)=265.017 | | E(DIHE)=1474.187 E(IMPR)=79.032 E(VDW )=1920.200 E(ELEC)=-21053.719 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=51.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.576 E(kin)=26.091 temperature=1.968 | | Etotal =86.975 grad(E)=0.734 E(BOND)=13.840 E(ANGL)=14.271 | | E(DIHE)=2.064 E(IMPR)=3.671 E(VDW )=52.874 E(ELEC)=106.563 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16344.826 E(kin)=335.426 temperature=25.305 | | Etotal =-16680.252 grad(E)=7.510 E(BOND)=660.928 E(ANGL)=255.112 | | E(DIHE)=1471.124 E(IMPR)=78.181 E(VDW )=1981.583 E(ELEC)=-21179.913 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=52.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16347.826 E(kin)=331.542 temperature=25.012 | | Etotal =-16679.368 grad(E)=7.564 E(BOND)=651.248 E(ANGL)=256.472 | | E(DIHE)=1469.948 E(IMPR)=73.353 E(VDW )=2003.920 E(ELEC)=-21186.674 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=51.563 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.535 E(kin)=5.451 temperature=0.411 | | Etotal =5.905 grad(E)=0.209 E(BOND)=8.843 E(ANGL)=4.348 | | E(DIHE)=1.113 E(IMPR)=1.563 E(VDW )=13.626 E(ELEC)=17.842 | | E(HARM)=0.000 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16283.502 E(kin)=347.178 temperature=26.191 | | Etotal =-16630.680 grad(E)=7.901 E(BOND)=654.633 E(ANGL)=262.169 | | E(DIHE)=1472.774 E(IMPR)=77.139 E(VDW )=1948.107 E(ELEC)=-21098.037 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.650 E(kin)=24.207 temperature=1.826 | | Etotal =78.994 grad(E)=0.656 E(BOND)=12.629 E(ANGL)=12.582 | | E(DIHE)=2.692 E(IMPR)=4.118 E(VDW )=59.019 E(ELEC)=107.726 | | E(HARM)=0.000 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=1.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16328.519 E(kin)=329.717 temperature=24.874 | | Etotal =-16658.237 grad(E)=7.769 E(BOND)=662.697 E(ANGL)=264.697 | | E(DIHE)=1473.571 E(IMPR)=77.919 E(VDW )=1959.940 E(ELEC)=-21152.314 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=54.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16339.132 E(kin)=329.374 temperature=24.848 | | Etotal =-16668.506 grad(E)=7.614 E(BOND)=649.904 E(ANGL)=260.216 | | E(DIHE)=1470.973 E(IMPR)=76.596 E(VDW )=1962.668 E(ELEC)=-21142.142 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=52.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.402 E(kin)=3.432 temperature=0.259 | | Etotal =6.828 grad(E)=0.091 E(BOND)=8.452 E(ANGL)=3.902 | | E(DIHE)=1.651 E(IMPR)=1.837 E(VDW )=10.815 E(ELEC)=16.848 | | E(HARM)=0.000 E(CDIH)=0.244 E(NCS )=0.000 E(NOE )=1.407 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16297.409 E(kin)=342.727 temperature=25.855 | | Etotal =-16640.136 grad(E)=7.829 E(BOND)=653.451 E(ANGL)=261.680 | | E(DIHE)=1472.324 E(IMPR)=77.003 E(VDW )=1951.747 E(ELEC)=-21109.063 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=51.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.639 E(kin)=22.402 temperature=1.690 | | Etotal =70.427 grad(E)=0.583 E(BOND)=11.903 E(ANGL)=11.102 | | E(DIHE)=2.593 E(IMPR)=3.690 E(VDW )=51.783 E(ELEC)=95.600 | | E(HARM)=0.000 E(CDIH)=0.266 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.51016 23.81879 -6.47336 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= 13341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16658.237 grad(E)=7.769 E(BOND)=662.697 E(ANGL)=264.697 | | E(DIHE)=1473.571 E(IMPR)=77.919 E(VDW )=1959.940 E(ELEC)=-21152.314 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=54.555 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16665.846 grad(E)=7.453 E(BOND)=659.191 E(ANGL)=261.076 | | E(DIHE)=1473.553 E(IMPR)=77.356 E(VDW )=1959.813 E(ELEC)=-21152.068 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=54.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16720.010 grad(E)=4.920 E(BOND)=632.430 E(ANGL)=236.137 | | E(DIHE)=1473.428 E(IMPR)=73.983 E(VDW )=1958.785 E(ELEC)=-21149.851 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=54.308 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16753.058 grad(E)=4.344 E(BOND)=607.571 E(ANGL)=224.898 | | E(DIHE)=1473.365 E(IMPR)=74.928 E(VDW )=1957.569 E(ELEC)=-21146.292 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=53.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16768.168 grad(E)=6.265 E(BOND)=587.945 E(ANGL)=220.741 | | E(DIHE)=1472.423 E(IMPR)=84.801 E(VDW )=1955.424 E(ELEC)=-21143.993 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=53.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16772.941 grad(E)=3.961 E(BOND)=592.650 E(ANGL)=221.723 | | E(DIHE)=1472.716 E(IMPR)=74.009 E(VDW )=1956.093 E(ELEC)=-21144.753 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=53.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.567 grad(E)=2.140 E(BOND)=581.419 E(ANGL)=215.988 | | E(DIHE)=1472.620 E(IMPR)=69.833 E(VDW )=1954.078 E(ELEC)=-21143.765 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=53.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16799.121 grad(E)=2.479 E(BOND)=579.669 E(ANGL)=214.660 | | E(DIHE)=1472.588 E(IMPR)=70.061 E(VDW )=1953.014 E(ELEC)=-21143.187 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=53.168 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16804.728 grad(E)=3.620 E(BOND)=576.112 E(ANGL)=214.109 | | E(DIHE)=1472.738 E(IMPR)=71.653 E(VDW )=1950.860 E(ELEC)=-21144.027 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16806.178 grad(E)=2.369 E(BOND)=576.859 E(ANGL)=214.049 | | E(DIHE)=1472.674 E(IMPR)=68.589 E(VDW )=1951.515 E(ELEC)=-21143.765 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=53.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16816.237 grad(E)=1.721 E(BOND)=573.246 E(ANGL)=213.175 | | E(DIHE)=1472.612 E(IMPR)=67.010 E(VDW )=1949.593 E(ELEC)=-21145.556 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=52.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.870 grad(E)=2.488 E(BOND)=571.950 E(ANGL)=213.742 | | E(DIHE)=1472.585 E(IMPR)=67.945 E(VDW )=1947.303 E(ELEC)=-21147.846 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=52.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-16832.881 grad(E)=2.737 E(BOND)=570.540 E(ANGL)=211.995 | | E(DIHE)=1471.931 E(IMPR)=70.092 E(VDW )=1943.127 E(ELEC)=-21153.328 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16833.293 grad(E)=2.284 E(BOND)=570.138 E(ANGL)=211.894 | | E(DIHE)=1471.984 E(IMPR)=68.611 E(VDW )=1943.713 E(ELEC)=-21152.487 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=52.081 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16842.896 grad(E)=3.104 E(BOND)=570.837 E(ANGL)=209.903 | | E(DIHE)=1471.679 E(IMPR)=70.253 E(VDW )=1940.887 E(ELEC)=-21158.889 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=51.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.961 grad(E)=2.863 E(BOND)=570.587 E(ANGL)=209.946 | | E(DIHE)=1471.695 E(IMPR)=69.671 E(VDW )=1941.082 E(ELEC)=-21158.405 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=51.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.211 grad(E)=2.345 E(BOND)=573.147 E(ANGL)=208.641 | | E(DIHE)=1471.251 E(IMPR)=68.516 E(VDW )=1938.725 E(ELEC)=-21166.623 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=51.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16854.519 grad(E)=2.746 E(BOND)=574.013 E(ANGL)=208.628 | | E(DIHE)=1471.182 E(IMPR)=69.471 E(VDW )=1938.331 E(ELEC)=-21168.218 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=51.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16868.635 grad(E)=1.786 E(BOND)=576.500 E(ANGL)=207.165 | | E(DIHE)=1471.010 E(IMPR)=68.330 E(VDW )=1936.467 E(ELEC)=-21179.913 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=50.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16870.334 grad(E)=2.294 E(BOND)=579.422 E(ANGL)=207.591 | | E(DIHE)=1471.018 E(IMPR)=69.674 E(VDW )=1935.837 E(ELEC)=-21185.585 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=50.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16881.238 grad(E)=1.967 E(BOND)=581.591 E(ANGL)=207.991 | | E(DIHE)=1470.616 E(IMPR)=69.250 E(VDW )=1935.153 E(ELEC)=-21197.359 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=50.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16881.239 grad(E)=1.944 E(BOND)=581.519 E(ANGL)=207.968 | | E(DIHE)=1470.620 E(IMPR)=69.196 E(VDW )=1935.156 E(ELEC)=-21197.220 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=50.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16884.142 grad(E)=2.978 E(BOND)=582.326 E(ANGL)=209.565 | | E(DIHE)=1470.302 E(IMPR)=70.058 E(VDW )=1935.046 E(ELEC)=-21203.036 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=50.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16886.048 grad(E)=1.665 E(BOND)=581.399 E(ANGL)=208.529 | | E(DIHE)=1470.407 E(IMPR)=67.824 E(VDW )=1935.028 E(ELEC)=-21200.795 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=50.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16890.596 grad(E)=1.387 E(BOND)=580.134 E(ANGL)=208.351 | | E(DIHE)=1470.372 E(IMPR)=66.705 E(VDW )=1934.946 E(ELEC)=-21202.725 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=50.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.017 grad(E)=1.834 E(BOND)=579.922 E(ANGL)=208.483 | | E(DIHE)=1470.365 E(IMPR)=67.130 E(VDW )=1934.946 E(ELEC)=-21203.516 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=50.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.465 grad(E)=1.581 E(BOND)=577.984 E(ANGL)=207.237 | | E(DIHE)=1470.204 E(IMPR)=66.904 E(VDW )=1935.002 E(ELEC)=-21206.522 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=51.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16898.089 grad(E)=2.112 E(BOND)=577.650 E(ANGL)=207.052 | | E(DIHE)=1470.148 E(IMPR)=67.978 E(VDW )=1935.101 E(ELEC)=-21207.788 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=51.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16904.168 grad(E)=2.155 E(BOND)=576.113 E(ANGL)=206.450 | | E(DIHE)=1470.063 E(IMPR)=68.961 E(VDW )=1935.549 E(ELEC)=-21213.223 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=51.229 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16904.290 grad(E)=1.872 E(BOND)=576.140 E(ANGL)=206.406 | | E(DIHE)=1470.069 E(IMPR)=68.288 E(VDW )=1935.465 E(ELEC)=-21212.556 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=51.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.686 grad(E)=1.288 E(BOND)=574.804 E(ANGL)=206.548 | | E(DIHE)=1470.119 E(IMPR)=67.037 E(VDW )=1936.029 E(ELEC)=-21216.258 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=51.359 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16909.749 grad(E)=1.426 E(BOND)=574.806 E(ANGL)=206.657 | | E(DIHE)=1470.128 E(IMPR)=67.193 E(VDW )=1936.115 E(ELEC)=-21216.703 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=51.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16913.700 grad(E)=1.171 E(BOND)=573.492 E(ANGL)=206.168 | | E(DIHE)=1470.128 E(IMPR)=66.208 E(VDW )=1936.698 E(ELEC)=-21218.507 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.957 grad(E)=1.484 E(BOND)=573.331 E(ANGL)=206.172 | | E(DIHE)=1470.142 E(IMPR)=66.442 E(VDW )=1936.917 E(ELEC)=-21219.097 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=51.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16917.350 grad(E)=2.162 E(BOND)=572.755 E(ANGL)=205.506 | | E(DIHE)=1469.826 E(IMPR)=67.582 E(VDW )=1937.825 E(ELEC)=-21222.962 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=51.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16917.482 grad(E)=1.795 E(BOND)=572.740 E(ANGL)=205.540 | | E(DIHE)=1469.875 E(IMPR)=66.920 E(VDW )=1937.662 E(ELEC)=-21222.337 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=51.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.323 grad(E)=1.177 E(BOND)=573.378 E(ANGL)=205.086 | | E(DIHE)=1469.760 E(IMPR)=65.916 E(VDW )=1938.386 E(ELEC)=-21226.920 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=51.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.107 grad(E)=1.545 E(BOND)=574.351 E(ANGL)=205.188 | | E(DIHE)=1469.716 E(IMPR)=66.318 E(VDW )=1938.899 E(ELEC)=-21229.635 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=51.407 | | E(COUP)=0.000 E(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 =-16927.958 grad(E)=1.335 E(BOND)=576.635 E(ANGL)=205.060 | | E(DIHE)=1469.802 E(IMPR)=65.704 E(VDW )=1939.990 E(ELEC)=-21237.142 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=51.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16928.097 grad(E)=1.571 E(BOND)=577.284 E(ANGL)=205.184 | | E(DIHE)=1469.836 E(IMPR)=66.011 E(VDW )=1940.239 E(ELEC)=-21238.640 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=51.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16932.355 grad(E)=1.709 E(BOND)=579.849 E(ANGL)=203.908 | | E(DIHE)=1469.755 E(IMPR)=67.335 E(VDW )=1941.596 E(ELEC)=-21246.736 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=51.248 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16932.449 grad(E)=1.476 E(BOND)=579.368 E(ANGL)=203.963 | | E(DIHE)=1469.762 E(IMPR)=66.820 E(VDW )=1941.401 E(ELEC)=-21245.704 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=51.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16935.751 grad(E)=1.533 E(BOND)=579.840 E(ANGL)=202.683 | | E(DIHE)=1469.773 E(IMPR)=67.550 E(VDW )=1942.447 E(ELEC)=-21249.977 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=51.287 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16935.815 grad(E)=1.336 E(BOND)=579.674 E(ANGL)=202.780 | | E(DIHE)=1469.765 E(IMPR)=67.189 E(VDW )=1942.308 E(ELEC)=-21249.463 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=51.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.215 grad(E)=1.103 E(BOND)=579.050 E(ANGL)=202.286 | | E(DIHE)=1469.663 E(IMPR)=66.381 E(VDW )=1943.210 E(ELEC)=-21251.766 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=51.332 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.408 grad(E)=1.377 E(BOND)=579.104 E(ANGL)=202.291 | | E(DIHE)=1469.639 E(IMPR)=66.532 E(VDW )=1943.507 E(ELEC)=-21252.454 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.378 grad(E)=2.357 E(BOND)=579.382 E(ANGL)=202.910 | | E(DIHE)=1469.319 E(IMPR)=68.040 E(VDW )=1944.939 E(ELEC)=-21257.011 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=51.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16941.485 grad(E)=1.232 E(BOND)=579.041 E(ANGL)=202.518 | | E(DIHE)=1469.445 E(IMPR)=66.291 E(VDW )=1944.306 E(ELEC)=-21255.094 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=51.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.922 grad(E)=0.811 E(BOND)=578.998 E(ANGL)=202.664 | | E(DIHE)=1469.408 E(IMPR)=65.936 E(VDW )=1945.106 E(ELEC)=-21258.095 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.608 grad(E)=1.072 E(BOND)=579.458 E(ANGL)=203.116 | | E(DIHE)=1469.386 E(IMPR)=66.192 E(VDW )=1945.856 E(ELEC)=-21260.733 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=51.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16947.812 grad(E)=0.872 E(BOND)=577.994 E(ANGL)=202.926 | | E(DIHE)=1469.302 E(IMPR)=65.921 E(VDW )=1947.107 E(ELEC)=-21263.276 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=51.541 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.271 grad(E)=1.215 E(BOND)=577.599 E(ANGL)=203.122 | | E(DIHE)=1469.263 E(IMPR)=66.276 E(VDW )=1947.843 E(ELEC)=-21264.661 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=51.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-16949.728 grad(E)=2.071 E(BOND)=575.519 E(ANGL)=201.868 | | E(DIHE)=1469.202 E(IMPR)=67.785 E(VDW )=1950.353 E(ELEC)=-21266.872 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=51.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16950.557 grad(E)=1.210 E(BOND)=576.044 E(ANGL)=202.159 | | E(DIHE)=1469.213 E(IMPR)=66.336 E(VDW )=1949.374 E(ELEC)=-21266.046 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=51.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16952.479 grad(E)=1.193 E(BOND)=574.940 E(ANGL)=201.234 | | E(DIHE)=1469.037 E(IMPR)=66.634 E(VDW )=1951.072 E(ELEC)=-21267.798 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=51.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.524 grad(E)=1.023 E(BOND)=575.021 E(ANGL)=201.313 | | E(DIHE)=1469.059 E(IMPR)=66.414 E(VDW )=1950.841 E(ELEC)=-21267.567 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=51.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.290 grad(E)=0.800 E(BOND)=575.118 E(ANGL)=201.510 | | E(DIHE)=1468.895 E(IMPR)=66.060 E(VDW )=1951.941 E(ELEC)=-21270.231 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=51.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16954.414 grad(E)=1.016 E(BOND)=575.266 E(ANGL)=201.661 | | E(DIHE)=1468.843 E(IMPR)=66.206 E(VDW )=1952.332 E(ELEC)=-21271.149 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=51.793 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16956.102 grad(E)=1.164 E(BOND)=576.426 E(ANGL)=202.382 | | E(DIHE)=1468.574 E(IMPR)=66.189 E(VDW )=1953.862 E(ELEC)=-21275.977 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16956.118 grad(E)=1.058 E(BOND)=576.290 E(ANGL)=202.296 | | E(DIHE)=1468.597 E(IMPR)=66.090 E(VDW )=1953.724 E(ELEC)=-21275.553 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16958.101 grad(E)=0.862 E(BOND)=577.488 E(ANGL)=202.321 | | E(DIHE)=1468.556 E(IMPR)=65.838 E(VDW )=1955.206 E(ELEC)=-21279.980 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=51.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16958.157 grad(E)=1.011 E(BOND)=577.810 E(ANGL)=202.375 | | E(DIHE)=1468.551 E(IMPR)=65.971 E(VDW )=1955.507 E(ELEC)=-21280.850 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=51.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16960.277 grad(E)=0.884 E(BOND)=578.403 E(ANGL)=201.336 | | E(DIHE)=1468.412 E(IMPR)=65.964 E(VDW )=1957.336 E(ELEC)=-21284.238 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=51.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16960.318 grad(E)=1.013 E(BOND)=578.575 E(ANGL)=201.225 | | E(DIHE)=1468.393 E(IMPR)=66.111 E(VDW )=1957.640 E(ELEC)=-21284.779 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=51.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16961.273 grad(E)=1.700 E(BOND)=579.191 E(ANGL)=200.533 | | E(DIHE)=1468.394 E(IMPR)=66.736 E(VDW )=1959.867 E(ELEC)=-21288.448 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-16961.705 grad(E)=1.030 E(BOND)=578.826 E(ANGL)=200.695 | | E(DIHE)=1468.391 E(IMPR)=65.996 E(VDW )=1959.052 E(ELEC)=-21287.138 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=51.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.292 grad(E)=0.779 E(BOND)=579.329 E(ANGL)=200.412 | | E(DIHE)=1468.475 E(IMPR)=65.737 E(VDW )=1960.594 E(ELEC)=-21290.174 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=51.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16963.325 grad(E)=0.893 E(BOND)=579.472 E(ANGL)=200.398 | | E(DIHE)=1468.491 E(IMPR)=65.824 E(VDW )=1960.858 E(ELEC)=-21290.682 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.961 grad(E)=0.648 E(BOND)=579.829 E(ANGL)=200.319 | | E(DIHE)=1468.571 E(IMPR)=65.862 E(VDW )=1962.220 E(ELEC)=-21293.879 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=51.537 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16965.180 grad(E)=0.870 E(BOND)=580.181 E(ANGL)=200.408 | | E(DIHE)=1468.619 E(IMPR)=66.187 E(VDW )=1962.955 E(ELEC)=-21295.550 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=51.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16966.832 grad(E)=0.929 E(BOND)=579.426 E(ANGL)=200.858 | | E(DIHE)=1468.551 E(IMPR)=66.142 E(VDW )=1964.988 E(ELEC)=-21298.569 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=51.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.839 grad(E)=0.873 E(BOND)=579.443 E(ANGL)=200.815 | | E(DIHE)=1468.554 E(IMPR)=66.093 E(VDW )=1964.866 E(ELEC)=-21298.394 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=51.223 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16968.125 grad(E)=1.185 E(BOND)=577.847 E(ANGL)=200.779 | | E(DIHE)=1468.529 E(IMPR)=66.059 E(VDW )=1967.043 E(ELEC)=-21299.941 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=50.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-16968.194 grad(E)=0.954 E(BOND)=578.078 E(ANGL)=200.740 | | E(DIHE)=1468.532 E(IMPR)=65.882 E(VDW )=1966.636 E(ELEC)=-21299.660 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=50.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.618 grad(E)=0.805 E(BOND)=576.960 E(ANGL)=200.425 | | E(DIHE)=1468.467 E(IMPR)=65.937 E(VDW )=1968.598 E(ELEC)=-21301.388 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=50.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16969.622 grad(E)=0.847 E(BOND)=576.916 E(ANGL)=200.420 | | E(DIHE)=1468.464 E(IMPR)=65.982 E(VDW )=1968.707 E(ELEC)=-21301.482 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=50.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16970.715 grad(E)=0.908 E(BOND)=576.893 E(ANGL)=200.603 | | E(DIHE)=1468.195 E(IMPR)=66.342 E(VDW )=1970.442 E(ELEC)=-21304.357 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=50.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16970.716 grad(E)=0.882 E(BOND)=576.887 E(ANGL)=200.594 | | E(DIHE)=1468.202 E(IMPR)=66.313 E(VDW )=1970.393 E(ELEC)=-21304.278 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=50.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.804 grad(E)=0.736 E(BOND)=577.523 E(ANGL)=201.144 | | E(DIHE)=1468.178 E(IMPR)=66.066 E(VDW )=1972.213 E(ELEC)=-21307.951 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=50.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16971.804 grad(E)=0.732 E(BOND)=577.518 E(ANGL)=201.141 | | E(DIHE)=1468.178 E(IMPR)=66.064 E(VDW )=1972.204 E(ELEC)=-21307.932 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=50.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.852 grad(E)=0.546 E(BOND)=577.781 E(ANGL)=201.153 | | E(DIHE)=1468.144 E(IMPR)=65.875 E(VDW )=1973.525 E(ELEC)=-21310.335 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=50.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16973.052 grad(E)=0.768 E(BOND)=578.105 E(ANGL)=201.251 | | E(DIHE)=1468.127 E(IMPR)=65.983 E(VDW )=1974.426 E(ELEC)=-21311.943 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=50.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16974.338 grad(E)=0.788 E(BOND)=578.617 E(ANGL)=200.657 | | E(DIHE)=1468.095 E(IMPR)=66.005 E(VDW )=1976.729 E(ELEC)=-21315.498 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=50.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16974.339 grad(E)=0.812 E(BOND)=578.643 E(ANGL)=200.646 | | E(DIHE)=1468.094 E(IMPR)=66.025 E(VDW )=1976.801 E(ELEC)=-21315.607 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=50.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16975.347 grad(E)=1.133 E(BOND)=579.599 E(ANGL)=200.402 | | E(DIHE)=1468.083 E(IMPR)=66.214 E(VDW )=1979.400 E(ELEC)=-21320.227 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=50.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16975.397 grad(E)=0.919 E(BOND)=579.385 E(ANGL)=200.413 | | E(DIHE)=1468.084 E(IMPR)=66.037 E(VDW )=1978.931 E(ELEC)=-21319.405 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=50.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.599 grad(E)=0.624 E(BOND)=580.420 E(ANGL)=200.476 | | E(DIHE)=1468.065 E(IMPR)=65.740 E(VDW )=1981.163 E(ELEC)=-21323.752 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=50.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.622 grad(E)=0.707 E(BOND)=580.628 E(ANGL)=200.513 | | E(DIHE)=1468.064 E(IMPR)=65.781 E(VDW )=1981.523 E(ELEC)=-21324.441 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=50.722 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.625 grad(E)=0.556 E(BOND)=581.086 E(ANGL)=200.593 | | E(DIHE)=1468.115 E(IMPR)=65.691 E(VDW )=1983.077 E(ELEC)=-21327.598 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=50.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.791 grad(E)=0.785 E(BOND)=581.498 E(ANGL)=200.726 | | E(DIHE)=1468.148 E(IMPR)=65.834 E(VDW )=1984.033 E(ELEC)=-21329.510 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=50.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16978.529 grad(E)=1.049 E(BOND)=581.774 E(ANGL)=200.737 | | E(DIHE)=1468.215 E(IMPR)=66.006 E(VDW )=1986.560 E(ELEC)=-21333.465 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=51.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16978.645 grad(E)=0.736 E(BOND)=581.639 E(ANGL)=200.701 | | E(DIHE)=1468.196 E(IMPR)=65.749 E(VDW )=1985.871 E(ELEC)=-21332.400 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=50.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.694 grad(E)=0.510 E(BOND)=581.089 E(ANGL)=200.405 | | E(DIHE)=1468.226 E(IMPR)=65.413 E(VDW )=1987.482 E(ELEC)=-21334.009 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=51.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.893 grad(E)=0.694 E(BOND)=580.881 E(ANGL)=200.321 | | E(DIHE)=1468.248 E(IMPR)=65.384 E(VDW )=1988.570 E(ELEC)=-21335.073 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=51.193 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.882 grad(E)=1.012 E(BOND)=580.219 E(ANGL)=200.080 | | E(DIHE)=1468.303 E(IMPR)=65.423 E(VDW )=1990.958 E(ELEC)=-21337.858 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=51.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16980.894 grad(E)=0.909 E(BOND)=580.260 E(ANGL)=200.089 | | E(DIHE)=1468.297 E(IMPR)=65.354 E(VDW )=1990.718 E(ELEC)=-21337.583 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=51.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.873 grad(E)=0.718 E(BOND)=579.956 E(ANGL)=200.167 | | E(DIHE)=1468.448 E(IMPR)=65.041 E(VDW )=1992.855 E(ELEC)=-21340.513 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=51.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.873 grad(E)=0.703 E(BOND)=579.958 E(ANGL)=200.163 | | E(DIHE)=1468.445 E(IMPR)=65.035 E(VDW )=1992.810 E(ELEC)=-21340.453 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=51.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.744 grad(E)=0.482 E(BOND)=579.708 E(ANGL)=200.230 | | E(DIHE)=1468.484 E(IMPR)=64.943 E(VDW )=1994.020 E(ELEC)=-21342.351 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=51.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.012 grad(E)=0.661 E(BOND)=579.642 E(ANGL)=200.400 | | E(DIHE)=1468.530 E(IMPR)=65.098 E(VDW )=1995.178 E(ELEC)=-21344.136 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=51.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16983.911 grad(E)=0.728 E(BOND)=579.418 E(ANGL)=199.906 | | E(DIHE)=1468.537 E(IMPR)=65.491 E(VDW )=1997.177 E(ELEC)=-21346.692 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=51.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.921 grad(E)=0.655 E(BOND)=579.415 E(ANGL)=199.938 | | E(DIHE)=1468.535 E(IMPR)=65.402 E(VDW )=1996.981 E(ELEC)=-21346.446 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=51.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16984.747 grad(E)=0.796 E(BOND)=579.580 E(ANGL)=199.325 | | E(DIHE)=1468.561 E(IMPR)=65.717 E(VDW )=1998.801 E(ELEC)=-21348.999 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16984.752 grad(E)=0.739 E(BOND)=579.554 E(ANGL)=199.357 | | E(DIHE)=1468.559 E(IMPR)=65.660 E(VDW )=1998.672 E(ELEC)=-21348.821 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=51.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.540 grad(E)=0.743 E(BOND)=580.194 E(ANGL)=199.213 | | E(DIHE)=1468.543 E(IMPR)=65.639 E(VDW )=2000.485 E(ELEC)=-21351.944 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=51.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16985.542 grad(E)=0.706 E(BOND)=580.154 E(ANGL)=199.214 | | E(DIHE)=1468.543 E(IMPR)=65.615 E(VDW )=2000.395 E(ELEC)=-21351.791 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=51.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.397 grad(E)=0.594 E(BOND)=581.006 E(ANGL)=199.550 | | E(DIHE)=1468.444 E(IMPR)=65.307 E(VDW )=2002.022 E(ELEC)=-21355.095 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.428 grad(E)=0.713 E(BOND)=581.243 E(ANGL)=199.655 | | E(DIHE)=1468.422 E(IMPR)=65.325 E(VDW )=2002.400 E(ELEC)=-21355.853 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=51.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16987.123 grad(E)=0.867 E(BOND)=582.325 E(ANGL)=199.871 | | E(DIHE)=1468.382 E(IMPR)=65.196 E(VDW )=2004.295 E(ELEC)=-21359.561 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=51.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.157 grad(E)=0.702 E(BOND)=582.103 E(ANGL)=199.813 | | E(DIHE)=1468.387 E(IMPR)=65.118 E(VDW )=2003.956 E(ELEC)=-21358.904 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=51.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.069 grad(E)=0.498 E(BOND)=582.426 E(ANGL)=199.484 | | E(DIHE)=1468.242 E(IMPR)=65.078 E(VDW )=2005.336 E(ELEC)=-21360.949 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.655 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.154 grad(E)=0.641 E(BOND)=582.636 E(ANGL)=199.401 | | E(DIHE)=1468.184 E(IMPR)=65.208 E(VDW )=2005.915 E(ELEC)=-21361.791 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=51.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.036 grad(E)=0.600 E(BOND)=582.259 E(ANGL)=199.051 | | E(DIHE)=1468.121 E(IMPR)=65.043 E(VDW )=2007.497 E(ELEC)=-21363.257 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=51.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16989.039 grad(E)=0.636 E(BOND)=582.250 E(ANGL)=199.038 | | E(DIHE)=1468.118 E(IMPR)=65.059 E(VDW )=2007.599 E(ELEC)=-21363.350 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=51.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.655 grad(E)=0.930 E(BOND)=581.783 E(ANGL)=199.237 | | E(DIHE)=1468.054 E(IMPR)=65.175 E(VDW )=2009.168 E(ELEC)=-21365.271 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=51.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16989.714 grad(E)=0.704 E(BOND)=581.846 E(ANGL)=199.168 | | E(DIHE)=1468.067 E(IMPR)=65.025 E(VDW )=2008.808 E(ELEC)=-21364.836 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=51.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.441 grad(E)=0.613 E(BOND)=581.533 E(ANGL)=199.552 | | E(DIHE)=1467.999 E(IMPR)=65.093 E(VDW )=2009.978 E(ELEC)=-21366.753 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16990.445 grad(E)=0.662 E(BOND)=581.519 E(ANGL)=199.593 | | E(DIHE)=1467.994 E(IMPR)=65.133 E(VDW )=2010.078 E(ELEC)=-21366.913 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.234 grad(E)=0.552 E(BOND)=581.079 E(ANGL)=199.986 | | E(DIHE)=1467.926 E(IMPR)=65.160 E(VDW )=2011.108 E(ELEC)=-21368.598 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16991.273 grad(E)=0.680 E(BOND)=580.999 E(ANGL)=200.123 | | E(DIHE)=1467.910 E(IMPR)=65.267 E(VDW )=2011.397 E(ELEC)=-21369.061 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16991.989 grad(E)=0.750 E(BOND)=580.285 E(ANGL)=200.010 | | E(DIHE)=1468.050 E(IMPR)=65.207 E(VDW )=2012.731 E(ELEC)=-21370.364 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.002 grad(E)=0.657 E(BOND)=580.348 E(ANGL)=200.009 | | E(DIHE)=1468.032 E(IMPR)=65.157 E(VDW )=2012.571 E(ELEC)=-21370.211 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=51.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.756 grad(E)=0.510 E(BOND)=579.758 E(ANGL)=199.409 | | E(DIHE)=1468.086 E(IMPR)=65.173 E(VDW )=2013.565 E(ELEC)=-21370.855 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=51.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.765 grad(E)=0.567 E(BOND)=579.708 E(ANGL)=199.350 | | E(DIHE)=1468.093 E(IMPR)=65.217 E(VDW )=2013.688 E(ELEC)=-21370.932 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=51.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16993.423 grad(E)=0.571 E(BOND)=579.850 E(ANGL)=199.111 | | E(DIHE)=1468.020 E(IMPR)=65.305 E(VDW )=2014.445 E(ELEC)=-21372.214 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=51.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16993.440 grad(E)=0.669 E(BOND)=579.907 E(ANGL)=199.085 | | E(DIHE)=1468.007 E(IMPR)=65.373 E(VDW )=2014.587 E(ELEC)=-21372.451 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=51.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.961 grad(E)=0.758 E(BOND)=580.873 E(ANGL)=199.268 | | E(DIHE)=1468.056 E(IMPR)=65.248 E(VDW )=2015.487 E(ELEC)=-21374.886 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=51.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16993.990 grad(E)=0.606 E(BOND)=580.672 E(ANGL)=199.219 | | E(DIHE)=1468.046 E(IMPR)=65.190 E(VDW )=2015.318 E(ELEC)=-21374.437 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=51.373 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.654 grad(E)=0.418 E(BOND)=581.417 E(ANGL)=199.275 | | E(DIHE)=1468.173 E(IMPR)=64.882 E(VDW )=2015.882 E(ELEC)=-21376.272 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=51.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.840 grad(E)=0.578 E(BOND)=582.202 E(ANGL)=199.409 | | E(DIHE)=1468.294 E(IMPR)=64.768 E(VDW )=2016.390 E(ELEC)=-21377.883 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=51.333 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16995.555 grad(E)=0.605 E(BOND)=582.775 E(ANGL)=199.000 | | E(DIHE)=1468.440 E(IMPR)=64.823 E(VDW )=2017.271 E(ELEC)=-21379.855 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=51.283 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.559 grad(E)=0.560 E(BOND)=582.720 E(ANGL)=199.020 | | E(DIHE)=1468.429 E(IMPR)=64.791 E(VDW )=2017.207 E(ELEC)=-21379.715 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=51.286 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16996.124 grad(E)=0.717 E(BOND)=582.605 E(ANGL)=198.768 | | E(DIHE)=1468.485 E(IMPR)=64.807 E(VDW )=2018.003 E(ELEC)=-21380.726 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=51.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16996.139 grad(E)=0.612 E(BOND)=582.599 E(ANGL)=198.789 | | E(DIHE)=1468.476 E(IMPR)=64.751 E(VDW )=2017.890 E(ELEC)=-21380.586 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=51.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.703 grad(E)=0.574 E(BOND)=582.489 E(ANGL)=198.804 | | E(DIHE)=1468.514 E(IMPR)=64.706 E(VDW )=2018.641 E(ELEC)=-21381.719 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=51.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16996.704 grad(E)=0.558 E(BOND)=582.489 E(ANGL)=198.801 | | E(DIHE)=1468.513 E(IMPR)=64.697 E(VDW )=2018.620 E(ELEC)=-21381.688 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=51.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.298 grad(E)=0.483 E(BOND)=582.458 E(ANGL)=199.018 | | E(DIHE)=1468.496 E(IMPR)=64.777 E(VDW )=2019.200 E(ELEC)=-21383.061 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=51.160 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.343 grad(E)=0.626 E(BOND)=582.494 E(ANGL)=199.130 | | E(DIHE)=1468.491 E(IMPR)=64.886 E(VDW )=2019.412 E(ELEC)=-21383.555 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=51.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.679 grad(E)=0.843 E(BOND)=582.324 E(ANGL)=199.375 | | E(DIHE)=1468.591 E(IMPR)=65.162 E(VDW )=2020.182 E(ELEC)=-21385.083 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=51.119 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16997.777 grad(E)=0.535 E(BOND)=582.346 E(ANGL)=199.276 | | E(DIHE)=1468.557 E(IMPR)=64.927 E(VDW )=2019.932 E(ELEC)=-21384.593 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=51.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.272 grad(E)=0.371 E(BOND)=581.853 E(ANGL)=199.229 | | E(DIHE)=1468.579 E(IMPR)=64.898 E(VDW )=2020.254 E(ELEC)=-21384.853 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.499 grad(E)=0.495 E(BOND)=581.378 E(ANGL)=199.260 | | E(DIHE)=1468.610 E(IMPR)=64.991 E(VDW )=2020.674 E(ELEC)=-21385.178 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=51.088 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-16999.133 grad(E)=0.532 E(BOND)=580.544 E(ANGL)=199.029 | | E(DIHE)=1468.512 E(IMPR)=65.122 E(VDW )=2021.308 E(ELEC)=-21385.406 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=51.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16999.134 grad(E)=0.546 E(BOND)=580.526 E(ANGL)=199.026 | | E(DIHE)=1468.509 E(IMPR)=65.133 E(VDW )=2021.326 E(ELEC)=-21385.412 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.663 grad(E)=0.639 E(BOND)=580.449 E(ANGL)=199.045 | | E(DIHE)=1468.343 E(IMPR)=65.259 E(VDW )=2022.068 E(ELEC)=-21386.647 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=51.164 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16999.678 grad(E)=0.542 E(BOND)=580.438 E(ANGL)=199.027 | | E(DIHE)=1468.366 E(IMPR)=65.191 E(VDW )=2021.961 E(ELEC)=-21386.473 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=51.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.101 grad(E)=0.718 E(BOND)=580.779 E(ANGL)=199.198 | | E(DIHE)=1468.279 E(IMPR)=65.311 E(VDW )=2022.562 E(ELEC)=-21388.117 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.121 grad(E)=0.585 E(BOND)=580.702 E(ANGL)=199.156 | | E(DIHE)=1468.294 E(IMPR)=65.230 E(VDW )=2022.456 E(ELEC)=-21387.831 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=51.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.632 grad(E)=0.426 E(BOND)=581.135 E(ANGL)=199.231 | | E(DIHE)=1468.231 E(IMPR)=65.144 E(VDW )=2022.924 E(ELEC)=-21389.222 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=51.276 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.645 grad(E)=0.493 E(BOND)=581.237 E(ANGL)=199.258 | | E(DIHE)=1468.220 E(IMPR)=65.170 E(VDW )=2023.012 E(ELEC)=-21389.477 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=51.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.098 grad(E)=0.437 E(BOND)=581.533 E(ANGL)=198.975 | | E(DIHE)=1468.228 E(IMPR)=65.117 E(VDW )=2023.358 E(ELEC)=-21390.275 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=51.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17001.122 grad(E)=0.543 E(BOND)=581.643 E(ANGL)=198.911 | | E(DIHE)=1468.231 E(IMPR)=65.161 E(VDW )=2023.458 E(ELEC)=-21390.500 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=51.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.569 grad(E)=0.512 E(BOND)=582.136 E(ANGL)=198.520 | | E(DIHE)=1468.189 E(IMPR)=65.088 E(VDW )=2023.904 E(ELEC)=-21391.462 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=51.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17001.570 grad(E)=0.481 E(BOND)=582.100 E(ANGL)=198.538 | | E(DIHE)=1468.191 E(IMPR)=65.076 E(VDW )=2023.877 E(ELEC)=-21391.406 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=51.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.040 grad(E)=0.363 E(BOND)=582.534 E(ANGL)=198.488 | | E(DIHE)=1468.200 E(IMPR)=64.934 E(VDW )=2024.233 E(ELEC)=-21392.556 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=51.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17002.096 grad(E)=0.486 E(BOND)=582.793 E(ANGL)=198.494 | | E(DIHE)=1468.205 E(IMPR)=64.946 E(VDW )=2024.408 E(ELEC)=-21393.109 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=51.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17002.533 grad(E)=0.644 E(BOND)=583.211 E(ANGL)=198.617 | | E(DIHE)=1468.203 E(IMPR)=65.128 E(VDW )=2024.904 E(ELEC)=-21394.755 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=51.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.546 grad(E)=0.548 E(BOND)=583.134 E(ANGL)=198.588 | | E(DIHE)=1468.203 E(IMPR)=65.058 E(VDW )=2024.832 E(ELEC)=-21394.520 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=51.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.938 grad(E)=0.578 E(BOND)=583.037 E(ANGL)=198.765 | | E(DIHE)=1468.152 E(IMPR)=65.212 E(VDW )=2025.193 E(ELEC)=-21395.382 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=51.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.944 grad(E)=0.509 E(BOND)=583.038 E(ANGL)=198.739 | | E(DIHE)=1468.157 E(IMPR)=65.161 E(VDW )=2025.151 E(ELEC)=-21395.285 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=51.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.391 grad(E)=0.350 E(BOND)=582.527 E(ANGL)=198.783 | | E(DIHE)=1468.149 E(IMPR)=64.970 E(VDW )=2025.372 E(ELEC)=-21395.237 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=51.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.437 grad(E)=0.450 E(BOND)=582.348 E(ANGL)=198.828 | | E(DIHE)=1468.147 E(IMPR)=64.958 E(VDW )=2025.471 E(ELEC)=-21395.215 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=51.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17003.852 grad(E)=0.483 E(BOND)=581.712 E(ANGL)=198.591 | | E(DIHE)=1468.215 E(IMPR)=64.894 E(VDW )=2025.698 E(ELEC)=-21394.999 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=51.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.854 grad(E)=0.519 E(BOND)=581.671 E(ANGL)=198.577 | | E(DIHE)=1468.220 E(IMPR)=64.905 E(VDW )=2025.716 E(ELEC)=-21394.982 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=51.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.232 grad(E)=0.490 E(BOND)=581.361 E(ANGL)=198.318 | | E(DIHE)=1468.304 E(IMPR)=65.070 E(VDW )=2025.921 E(ELEC)=-21395.224 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=51.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.236 grad(E)=0.446 E(BOND)=581.379 E(ANGL)=198.335 | | E(DIHE)=1468.297 E(IMPR)=65.035 E(VDW )=2025.903 E(ELEC)=-21395.204 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=51.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.620 grad(E)=0.365 E(BOND)=581.451 E(ANGL)=198.400 | | E(DIHE)=1468.362 E(IMPR)=65.097 E(VDW )=2025.977 E(ELEC)=-21395.825 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=51.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17004.679 grad(E)=0.514 E(BOND)=581.538 E(ANGL)=198.466 | | E(DIHE)=1468.401 E(IMPR)=65.208 E(VDW )=2026.022 E(ELEC)=-21396.177 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=51.239 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17004.952 grad(E)=0.681 E(BOND)=581.728 E(ANGL)=198.654 | | E(DIHE)=1468.578 E(IMPR)=65.225 E(VDW )=2026.131 E(ELEC)=-21397.001 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=51.144 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17004.999 grad(E)=0.471 E(BOND)=581.655 E(ANGL)=198.587 | | E(DIHE)=1468.528 E(IMPR)=65.137 E(VDW )=2026.099 E(ELEC)=-21396.773 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=51.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.362 grad(E)=0.316 E(BOND)=581.574 E(ANGL)=198.538 | | E(DIHE)=1468.517 E(IMPR)=65.107 E(VDW )=2026.106 E(ELEC)=-21396.935 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.414 grad(E)=0.416 E(BOND)=581.574 E(ANGL)=198.538 | | E(DIHE)=1468.513 E(IMPR)=65.156 E(VDW )=2026.113 E(ELEC)=-21397.023 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=51.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17005.798 grad(E)=0.361 E(BOND)=581.697 E(ANGL)=198.318 | | E(DIHE)=1468.533 E(IMPR)=65.218 E(VDW )=2026.035 E(ELEC)=-21397.271 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=51.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.811 grad(E)=0.430 E(BOND)=581.745 E(ANGL)=198.282 | | E(DIHE)=1468.539 E(IMPR)=65.266 E(VDW )=2026.019 E(ELEC)=-21397.324 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=51.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17006.186 grad(E)=0.497 E(BOND)=582.482 E(ANGL)=198.254 | | E(DIHE)=1468.593 E(IMPR)=65.234 E(VDW )=2025.906 E(ELEC)=-21398.235 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=50.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.187 grad(E)=0.470 E(BOND)=582.437 E(ANGL)=198.252 | | E(DIHE)=1468.590 E(IMPR)=65.224 E(VDW )=2025.912 E(ELEC)=-21398.187 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=50.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17006.426 grad(E)=0.627 E(BOND)=583.257 E(ANGL)=198.267 | | E(DIHE)=1468.697 E(IMPR)=65.251 E(VDW )=2025.737 E(ELEC)=-21399.200 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=50.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17006.462 grad(E)=0.443 E(BOND)=583.021 E(ANGL)=198.251 | | E(DIHE)=1468.668 E(IMPR)=65.176 E(VDW )=2025.782 E(ELEC)=-21398.931 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=50.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.798 grad(E)=0.317 E(BOND)=583.314 E(ANGL)=198.163 | | E(DIHE)=1468.740 E(IMPR)=65.135 E(VDW )=2025.603 E(ELEC)=-21399.356 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=50.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17006.852 grad(E)=0.431 E(BOND)=583.533 E(ANGL)=198.135 | | E(DIHE)=1468.784 E(IMPR)=65.180 E(VDW )=2025.499 E(ELEC)=-21399.609 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=50.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17007.152 grad(E)=0.552 E(BOND)=583.430 E(ANGL)=197.885 | | E(DIHE)=1468.865 E(IMPR)=65.264 E(VDW )=2025.171 E(ELEC)=-21399.410 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=50.996 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.163 grad(E)=0.460 E(BOND)=583.434 E(ANGL)=197.917 | | E(DIHE)=1468.852 E(IMPR)=65.214 E(VDW )=2025.222 E(ELEC)=-21399.442 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=50.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.506 grad(E)=0.347 E(BOND)=583.070 E(ANGL)=197.775 | | E(DIHE)=1468.866 E(IMPR)=65.209 E(VDW )=2024.928 E(ELEC)=-21398.977 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=51.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.509 grad(E)=0.382 E(BOND)=583.038 E(ANGL)=197.764 | | E(DIHE)=1468.868 E(IMPR)=65.227 E(VDW )=2024.896 E(ELEC)=-21398.924 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=51.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.838 grad(E)=0.290 E(BOND)=582.745 E(ANGL)=197.869 | | E(DIHE)=1468.869 E(IMPR)=65.178 E(VDW )=2024.693 E(ELEC)=-21398.834 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=51.046 | | E(COUP)=0.000 E(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 =-17007.892 grad(E)=0.402 E(BOND)=582.616 E(ANGL)=197.958 | | E(DIHE)=1468.871 E(IMPR)=65.210 E(VDW )=2024.576 E(ELEC)=-21398.778 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=51.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-17008.203 grad(E)=0.477 E(BOND)=582.192 E(ANGL)=198.225 | | E(DIHE)=1468.856 E(IMPR)=65.279 E(VDW )=2024.262 E(ELEC)=-21398.810 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=51.148 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17008.214 grad(E)=0.397 E(BOND)=582.244 E(ANGL)=198.173 | | E(DIHE)=1468.857 E(IMPR)=65.237 E(VDW )=2024.310 E(ELEC)=-21398.805 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=51.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17008.471 grad(E)=0.519 E(BOND)=581.725 E(ANGL)=198.255 | | E(DIHE)=1468.752 E(IMPR)=65.357 E(VDW )=2024.041 E(ELEC)=-21398.470 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=51.214 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.480 grad(E)=0.433 E(BOND)=581.794 E(ANGL)=198.234 | | E(DIHE)=1468.768 E(IMPR)=65.310 E(VDW )=2024.082 E(ELEC)=-21398.523 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=51.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.734 grad(E)=0.411 E(BOND)=581.380 E(ANGL)=198.269 | | E(DIHE)=1468.740 E(IMPR)=65.276 E(VDW )=2023.863 E(ELEC)=-21398.159 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=51.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.734 grad(E)=0.392 E(BOND)=581.396 E(ANGL)=198.266 | | E(DIHE)=1468.741 E(IMPR)=65.270 E(VDW )=2023.873 E(ELEC)=-21398.175 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=51.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.031 grad(E)=0.299 E(BOND)=581.205 E(ANGL)=198.287 | | E(DIHE)=1468.747 E(IMPR)=65.162 E(VDW )=2023.710 E(ELEC)=-21398.049 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=51.308 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.095 grad(E)=0.430 E(BOND)=581.111 E(ANGL)=198.333 | | E(DIHE)=1468.753 E(IMPR)=65.152 E(VDW )=2023.594 E(ELEC)=-21397.955 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=51.338 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17009.325 grad(E)=0.583 E(BOND)=581.417 E(ANGL)=198.485 | | E(DIHE)=1468.738 E(IMPR)=65.209 E(VDW )=2023.307 E(ELEC)=-21398.471 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=51.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17009.360 grad(E)=0.413 E(BOND)=581.318 E(ANGL)=198.433 | | E(DIHE)=1468.741 E(IMPR)=65.131 E(VDW )=2023.381 E(ELEC)=-21398.335 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=51.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.675 grad(E)=0.287 E(BOND)=581.820 E(ANGL)=198.535 | | E(DIHE)=1468.745 E(IMPR)=65.063 E(VDW )=2023.176 E(ELEC)=-21399.047 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=51.410 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.705 grad(E)=0.369 E(BOND)=582.064 E(ANGL)=198.597 | | E(DIHE)=1468.748 E(IMPR)=65.076 E(VDW )=2023.092 E(ELEC)=-21399.342 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=51.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17009.932 grad(E)=0.527 E(BOND)=582.418 E(ANGL)=198.378 | | E(DIHE)=1468.742 E(IMPR)=65.204 E(VDW )=2022.809 E(ELEC)=-21399.523 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=51.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.939 grad(E)=0.445 E(BOND)=582.358 E(ANGL)=198.405 | | E(DIHE)=1468.742 E(IMPR)=65.159 E(VDW )=2022.850 E(ELEC)=-21399.496 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=51.436 | | 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 | ------------------------------------------------------------------------------- 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. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.792 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.312 E(NOE)= 4.860 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.651 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.351 E(NOE)= 6.168 NOEPRI: RMS diff. = 0.036, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.902 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.252 E(NOE)= 3.167 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.001 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.271 E(NOE)= 3.660 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.340 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.792 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.312 E(NOE)= 4.860 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.651 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.351 E(NOE)= 6.168 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.902 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.252 E(NOE)= 3.167 ========== spectrum 1 restraint 29 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB2 R= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.309 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.155 E(NOE)= 1.198 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.294 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.154 E(NOE)= 1.191 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.656 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.136 E(NOE)= 0.926 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.001 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.271 E(NOE)= 3.660 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.566 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.216 E(NOE)= 2.340 ========== spectrum 1 restraint 162 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HG R= 4.105 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.155 E(NOE)= 1.205 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.519 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.179 E(NOE)= 1.594 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.262 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.192 E(NOE)= 1.845 ========== spectrum 1 restraint 306 ========== set-i-atoms 61 ALA HN set-j-atoms 62 GLY HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 334 ========== set-i-atoms 47 LEU HN set-j-atoms 47 LEU HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 336 ========== set-i-atoms 49 VAL HN set-j-atoms 49 VAL HB R= 3.500 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.170 E(NOE)= 1.448 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.178 E(NOE)= 1.590 ========== spectrum 1 restraint 405 ========== set-i-atoms 16 HIS HN set-j-atoms 17 ARG HN R= 3.903 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 427 ========== set-i-atoms 46 GLN HN set-j-atoms 46 GLN HG1 R= 4.213 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.612 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.132 E(NOE)= 0.870 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.842 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.172 E(NOE)= 1.474 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.792 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.312 E(NOE)= 4.860 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.651 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.351 E(NOE)= 6.168 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.727 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.806 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 802 ========== set-i-atoms 58 GLU HN set-j-atoms 58 GLU HG1 58 GLU HG2 R= 4.045 NOE= 0.00 (- 0.00/+ 3.93) Delta= -0.115 E(NOE)= 0.666 NOEPRI: RMS diff. = 0.036, #(violat.> 0.1)= 29 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.1)= 29 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.360172E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 46 overall scale = 200.0000 Number of dihedral angle restraints= 46 Number of violations greater than 5.000: 0 RMS deviation= 0.465 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.465177 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.748 1.808 -0.060 0.912 250.000 ( 40 CG | 40 CD2 ) 1.287 1.354 -0.067 1.111 250.000 ( 40 C | 41 N ) 1.274 1.329 -0.055 0.755 250.000 ( 53 N | 53 CA ) 1.397 1.458 -0.061 0.934 250.000 ( 68 ZN1 | 34 NE2 ) 1.931 2.000 -0.069 1.206 250.000 ( 68 ZN1 | 40 NE2 ) 1.937 2.000 -0.063 0.993 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201690E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 HH11| 17 NH1 | 17 HH12) 114.739 120.002 -5.262 0.422 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.595 109.283 9.311 1.321 50.000 ( 21 HB2 | 21 CB | 21 SG ) 100.843 107.919 -7.076 0.763 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 112.822 120.002 -7.180 0.785 50.000 ( 23 HH21| 23 NH2 | 23 HH22) 114.922 120.002 -5.079 0.393 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 102.106 109.500 -7.394 0.833 50.000 ( 31 HG | 31 CG | 31 CD1 ) 102.263 108.128 -5.865 0.524 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 132.954 125.838 7.115 0.771 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.728 125.838 -8.110 1.002 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.117 109.283 -6.167 0.579 50.000 ( 35 HZ | 35 CZ | 35 CE2 ) 125.133 119.943 5.189 0.410 50.000 ( 38 CA | 38 CB | 38 HB1 ) 100.766 109.283 -8.518 1.105 50.000 ( 40 HB2 | 40 CB | 40 CG ) 98.027 108.120 -10.093 1.552 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 119.737 126.403 -6.666 0.677 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 132.442 126.436 6.006 0.549 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.765 109.407 -6.642 0.672 50.000 ( 43 HH21| 43 NH2 | 43 HH22) 114.724 120.002 -5.277 0.424 50.000 ( 46 HN | 46 N | 46 CA ) 113.344 119.237 -5.893 0.529 50.000 ( 46 CB | 46 CG | 46 HG1 ) 103.174 108.724 -5.549 0.469 50.000 ( 47 CA | 47 CB | 47 HB2 ) 102.073 109.283 -7.210 0.792 50.000 ( 67 N | 67 CA | 67 HA ) 102.392 108.051 -5.659 0.488 50.000 ( 67 HA | 67 CA | 67 C ) 103.269 108.991 -5.723 0.499 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.686 111.000 6.686 3.405 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 102.958 111.000 -8.042 4.925 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 101.571 111.800 -10.229 7.968 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.250 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.25028 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.619 180.000 -5.381 0.882 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 174.214 180.000 5.786 1.020 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.476 180.000 -5.524 0.930 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 171.978 180.000 8.022 1.960 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.181 180.000 7.819 1.862 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.658 -0.024 10.634 10.335 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.785 0.005 5.790 3.063 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.678 180.000 -5.322 0.863 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 170.216 180.000 9.784 2.916 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 171.070 180.000 8.930 2.429 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 170.226 180.000 9.774 2.910 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.094 180.000 6.906 4.358 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.502 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50240 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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: 1042 atoms have been selected out of 4447 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4447 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions NBONDS: found 72460 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1813.313 grad(E)=2.513 E(BOND)=39.368 E(ANGL)=155.223 | | E(DIHE)=293.748 E(IMPR)=65.159 E(VDW )=-168.741 E(ELEC)=-2250.113 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=51.436 | | 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 | ------------------------------------------------------------------------------- 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: 1042 atoms have been selected out of 4447 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_9.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4447 current= 0 HEAP: maximum use= 2188102 current use= 822672 X-PLOR: total CPU time= 756.2400 s X-PLOR: entry time at 23:05:08 23-Mar-05 X-PLOR: exit time at 23:17:45 23-Mar-05