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: 19-Jan-06 22:58:55 X-PLOR>remarks Analysis protocol 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:1xxx_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_20.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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (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/at5g39720/9valid/58g/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:19-Jan-06 22:26:23 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_20_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:19-Jan-06 22:35:11 created by user: lytle COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 15.303 -42.405 -53.122 1.00 37.85 COOR>ATOM 2 HA2 GLY 1 13.891 -41.971 -52.169 1.00 37.85 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 NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.430 NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.430 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200 NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670 NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500 NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.510 NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990 NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.450 NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.930 NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.620 NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590 NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770 NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420 NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790 NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190 NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580 NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850 NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410 NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870 NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420 NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920 NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960 NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.280 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.510 NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350 NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130 NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.760 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.760 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150 NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.660 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100 NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 3.970 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.150 NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260 NOE>assign (resid 35 and name HE# ) (resid 87 and name HA ) 0.000 0.000 3.520 NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450 NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260 NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870 NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110 NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160 NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940 NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440 NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870 NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480 NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.860 NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940 NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200 NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200 NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.090 NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900 NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140 NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490 NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910 NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910 NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.560 NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440 NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.560 NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440 NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270 NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.140 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870 NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050 NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770 NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.660 NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770 NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620 NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780 NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640 NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630 NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990 NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880 NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120 NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790 NOE>assign (resid 42 and name HN ) (resid 42 and name HG12 ) 0.000 0.000 4.750 NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230 NOE>assign (resid 42 and name HN ) (resid 42 and name HG11 ) 0.000 0.000 4.750 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530 NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 4.040 NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.270 NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HB ) 0.000 0.000 5.470 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.190 NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030 NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250 NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770 NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970 NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350 NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180 NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360 NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810 NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300 NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510 NOE>assign (resid 90 and name HN ) (resid 90 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144 and name HN ) 0.000 0.000 4.390 NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840 NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440 NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 5.030 NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440 NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420 NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480 NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380 NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.550 NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.470 NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240 NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.120 NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.330 NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260 NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490 NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580 NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600 NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170 NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100 NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.450 NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.750 NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.320 NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.380 NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770 NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800 NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340 NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.870 NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 5.000 NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.180 NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750 NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.340 NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.930 NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160 NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350 NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730 NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710 NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940 NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590 NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910 NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.650 NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440 NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.560 NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330 NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830 NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.450 NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530 NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.110 NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480 NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290 NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 4.050 NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.660 NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.610 NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620 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 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) SELRPN> (segi " " and resi 65 and name n ) force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) SELRPN> (segi " " and resi 75 and name ca ) SELRPN> (segi " " and resi 75 and name c ) force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN> (segi " " and resi 75 and name ca ) SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) SELRPN> (segi " " and resi 89 and name ca ) SELRPN> (segi " " and resi 89 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN> (segi " " and resi 89 and name ca ) SELRPN> (segi " " and resi 89 and name c ) SELRPN> (segi " " and resi 90 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN> (segi " " and resi 90 and name n ) SELRPN> (segi " " and resi 90 and name ca ) SELRPN> (segi " " and resi 90 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN> (segi " " and resi 90 and name ca ) SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) SELRPN> (segi " " and resi 98 and name n ) force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN> (segi " " and resi 98 and name n ) SELRPN> (segi " " and resi 98 and name ca ) SELRPN> (segi " " and resi 98 and name c ) force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN> (segi " " and resi 98 and name ca ) SELRPN> (segi " " and resi 98 and name c ) SELRPN> (segi " " and resi 99 and name n ) force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN> (segi " " and resi 99 and name n ) SELRPN> (segi " " and resi 99 and name ca ) SELRPN> (segi " " and resi 99 and name c ) force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN> (segi " " and resi 99 and name ca ) SELRPN> (segi " " and resi 99 and name c ) SELRPN> (segi " " and resi 100 and name n ) force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN> (segi " " and resi 100 and name n ) SELRPN> (segi " " and resi 100 and name ca ) SELRPN> (segi " " and resi 100 and name c ) force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN> (segi " " and resi 100 and name ca ) SELRPN> (segi " " and resi 100 and name c ) SELRPN> (segi " " and resi 101 and name n ) force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN> (segi " " and resi 102 and name n ) SELRPN> (segi " " and resi 102 and name ca ) SELRPN> (segi " " and resi 102 and name c ) force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN> (segi " " and resi 102 and name ca ) SELRPN> (segi " " and resi 102 and name c ) SELRPN> (segi " " and resi 103 and name n ) force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN> (segi " " and resi 103 and name n ) SELRPN> (segi " " and resi 103 and name ca ) SELRPN> (segi " " and resi 103 and name c ) force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN> (segi " " and resi 103 and name ca ) SELRPN> (segi " " and resi 103 and name c ) SELRPN> (segi " " and resi 104 and name n ) force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN> (segi " " and resi 106 and name n ) SELRPN> (segi " " and resi 106 and name ca ) SELRPN> (segi " " and resi 106 and name c ) force-constant= 1 -68 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN> (segi " " and resi 106 and name ca ) SELRPN> (segi " " and resi 106 and name c ) SELRPN> (segi " " and resi 107 and name n ) force-constant= 1 -29 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN> (segi " " and resi 108 and name n ) SELRPN> (segi " " and resi 108 and name ca ) SELRPN> (segi " " and resi 108 and name c ) force-constant= 1 -69 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN> (segi " " and resi 108 and name ca ) SELRPN> (segi " " and resi 108 and name c ) SELRPN> (segi " " and resi 109 and name n ) force-constant= 1 -18 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN> (segi " " and resi 110 and name n ) SELRPN> (segi " " and resi 110 and name ca ) SELRPN> (segi " " and resi 110 and name c ) force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN> (segi " " and resi 110 and name ca ) SELRPN> (segi " " and resi 110 and name c ) SELRPN> (segi " " and resi 111 and name n ) force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN> (segi " " and resi 111 and name n ) SELRPN> (segi " " and resi 111 and name ca ) SELRPN> (segi " " and resi 111 and name c ) force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN> (segi " " and resi 111 and name ca ) SELRPN> (segi " " and resi 111 and name c ) SELRPN> (segi " " and resi 112 and name n ) force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN> (segi " " and resi 112 and name n ) SELRPN> (segi " " and resi 112 and name ca ) SELRPN> (segi " " and resi 112 and name c ) force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN> (segi " " and resi 112 and name ca ) SELRPN> (segi " " and resi 112 and name c ) SELRPN> (segi " " and resi 113 and name n ) force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN> (segi " " and resi 113 and name n ) SELRPN> (segi " " and resi 113 and name ca ) SELRPN> (segi " " and resi 113 and name c ) force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN> (segi " " and resi 113 and name ca ) SELRPN> (segi " " and resi 113 and name c ) SELRPN> (segi " " and resi 114 and name n ) force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN> (segi " " and resi 114 and name n ) SELRPN> (segi " " and resi 114 and name ca ) SELRPN> (segi " " and resi 114 and name c ) force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN> (segi " " and resi 114 and name ca ) SELRPN> (segi " " and resi 114 and name c ) SELRPN> (segi " " and resi 115 and name n ) force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN> (segi " " and resi 115 and name n ) SELRPN> (segi " " and resi 115 and name ca ) SELRPN> (segi " " and resi 115 and name c ) force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN> (segi " " and resi 115 and name ca ) SELRPN> (segi " " and resi 115 and name c ) SELRPN> (segi " " and resi 116 and name n ) force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN> (segi " " and resi 116 and name n ) SELRPN> (segi " " and resi 116 and name ca ) SELRPN> (segi " " and resi 116 and name c ) force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN> (segi " " and resi 116 and name ca ) SELRPN> (segi " " and resi 116 and name c ) SELRPN> (segi " " and resi 117 and name n ) force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN> (segi " " and resi 117 and name n ) SELRPN> (segi " " and resi 117 and name ca ) SELRPN> (segi " " and resi 117 and name c ) force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN> (segi " " and resi 117 and name ca ) SELRPN> (segi " " and resi 117 and name c ) SELRPN> (segi " " and resi 118 and name n ) force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN> (segi " " and resi 118 and name n ) SELRPN> (segi " " and resi 118 and name ca ) SELRPN> (segi " " and resi 118 and name c ) force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN> (segi " " and resi 118 and name ca ) SELRPN> (segi " " and resi 118 and name c ) SELRPN> (segi " " and resi 119 and name n ) force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN> (segi " " and resi 119 and name n ) SELRPN> (segi " " and resi 119 and name ca ) SELRPN> (segi " " and resi 119 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN> (segi " " and resi 119 and name ca ) SELRPN> (segi " " and resi 119 and name c ) SELRPN> (segi " " and resi 120 and name n ) force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN> (segi " " and resi 129 and name n ) SELRPN> (segi " " and resi 129 and name ca ) SELRPN> (segi " " and resi 129 and name c ) force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN> (segi " " and resi 129 and name ca ) SELRPN> (segi " " and resi 129 and name c ) SELRPN> (segi " " and resi 130 and name n ) force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN> (segi " " and resi 130 and name n ) SELRPN> (segi " " and resi 130 and name ca ) SELRPN> (segi " " and resi 130 and name c ) force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN> (segi " " and resi 130 and name ca ) SELRPN> (segi " " and resi 130 and name c ) SELRPN> (segi " " and resi 131 and name n ) force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN> (segi " " and resi 132 and name n ) SELRPN> (segi " " and resi 132 and name ca ) SELRPN> (segi " " and resi 132 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN> (segi " " and resi 132 and name ca ) SELRPN> (segi " " and resi 132 and name c ) SELRPN> (segi " " and resi 133 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN> (segi " " and resi 133 and name n ) SELRPN> (segi " " and resi 133 and name ca ) SELRPN> (segi " " and resi 133 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN> (segi " " and resi 133 and name ca ) SELRPN> (segi " " and resi 133 and name c ) SELRPN> (segi " " and resi 134 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN> (segi " " and resi 134 and name n ) SELRPN> (segi " " and resi 134 and name ca ) SELRPN> (segi " " and resi 134 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN> (segi " " and resi 134 and name ca ) SELRPN> (segi " " and resi 134 and name c ) SELRPN> (segi " " and resi 135 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN> (segi " " and resi 135 and name n ) SELRPN> (segi " " and resi 135 and name ca ) SELRPN> (segi " " and resi 135 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN> (segi " " and resi 135 and name ca ) SELRPN> (segi " " and resi 135 and name c ) SELRPN> (segi " " and resi 136 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN> (segi " " and resi 136 and name n ) SELRPN> (segi " " and resi 136 and name ca ) SELRPN> (segi " " and resi 136 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN> (segi " " and resi 136 and name ca ) SELRPN> (segi " " and resi 136 and name c ) SELRPN> (segi " " and resi 137 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN> (segi " " and resi 137 and name n ) SELRPN> (segi " " and resi 137 and name ca ) SELRPN> (segi " " and resi 137 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN> (segi " " and resi 137 and name ca ) SELRPN> (segi " " and resi 137 and name c ) SELRPN> (segi " " and resi 138 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN> (segi " " and resi 138 and name n ) SELRPN> (segi " " and resi 138 and name ca ) SELRPN> (segi " " and resi 138 and name c ) force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN> (segi " " and resi 138 and name ca ) SELRPN> (segi " " and resi 138 and name c ) SELRPN> (segi " " and resi 139 and name n ) force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN> (segi " " and resi 139 and name n ) SELRPN> (segi " " and resi 139 and name ca ) SELRPN> (segi " " and resi 139 and name c ) force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN> (segi " " and resi 139 and name ca ) SELRPN> (segi " " and resi 139 and name c ) SELRPN> (segi " " and resi 140 and name n ) force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN> (segi " " and resi 140 and name n ) SELRPN> (segi " " and resi 140 and name ca ) SELRPN> (segi " " and resi 140 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN> (segi " " and resi 140 and name ca ) SELRPN> (segi " " and resi 140 and name c ) SELRPN> (segi " " and resi 141 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN> (segi " " and resi 141 and name n ) SELRPN> (segi " " and resi 141 and name ca ) SELRPN> (segi " " and resi 141 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN> (segi " " and resi 141 and name ca ) SELRPN> (segi " " and resi 141 and name c ) SELRPN> (segi " " and resi 142 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN> (segi " " and resi 142 and name n ) SELRPN> (segi " " and resi 142 and name ca ) SELRPN> (segi " " and resi 142 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN> (segi " " and resi 142 and name ca ) SELRPN> (segi " " and resi 142 and name c ) SELRPN> (segi " " and resi 143 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN> (segi " " and resi 143 and name n ) SELRPN> (segi " " and resi 143 and name ca ) SELRPN> (segi " " and resi 143 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN> (segi " " and resi 143 and name ca ) SELRPN> (segi " " and resi 143 and name c ) SELRPN> (segi " " and resi 144 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN> (segi " " and resi 144 and name n ) SELRPN> (segi " " and resi 144 and name ca ) SELRPN> (segi " " and resi 144 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN> (segi " " and resi 144 and name ca ) SELRPN> (segi " " and resi 144 and name c ) SELRPN> (segi " " and resi 145 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN> (segi " " and resi 145 and name n ) SELRPN> (segi " " and resi 145 and name ca ) SELRPN> (segi " " and resi 145 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN> (segi " " and resi 145 and name ca ) SELRPN> (segi " " and resi 145 and name c ) SELRPN> (segi " " and resi 146 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN> (segi " " and resi 146 and name n ) SELRPN> (segi " " and resi 146 and name ca ) SELRPN> (segi " " and resi 146 and name c ) force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN> (segi " " and resi 146 and name ca ) SELRPN> (segi " " and resi 146 and name c ) SELRPN> (segi " " and resi 147 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN> (segi " " and resi 147 and name n ) SELRPN> (segi " " and resi 147 and name ca ) SELRPN> (segi " " and resi 147 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN> (segi " " and resi 147 and name ca ) SELRPN> (segi " " and resi 147 and name c ) SELRPN> (segi " " and resi 148 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN> (segi " " and resi 148 and name n ) SELRPN> (segi " " and resi 148 and name ca ) SELRPN> (segi " " and resi 148 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN> (segi " " and resi 148 and name ca ) SELRPN> (segi " " and resi 148 and name c ) SELRPN> (segi " " and resi 149 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN> (segi " " and resi 149 and name n ) SELRPN> (segi " " and resi 149 and name ca ) SELRPN> (segi " " and resi 149 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN> (segi " " and resi 149 and name ca ) SELRPN> (segi " " and resi 149 and name c ) SELRPN> (segi " " and resi 150 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN> (segi " " and resi 150 and name n ) SELRPN> (segi " " and resi 150 and name ca ) SELRPN> (segi " " and resi 150 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN> (segi " " and resi 150 and name ca ) SELRPN> (segi " " and resi 150 and name c ) SELRPN> (segi " " and resi 151 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN> (segi " " and resi 151 and name n ) SELRPN> (segi " " and resi 151 and name ca ) SELRPN> (segi " " and resi 151 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN> (segi " " and resi 151 and name ca ) SELRPN> (segi " " and resi 151 and name c ) SELRPN> (segi " " and resi 152 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN> (segi " " and resi 152 and name n ) SELRPN> (segi " " and resi 152 and name ca ) SELRPN> (segi " " and resi 152 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN> (segi " " and resi 152 and name ca ) SELRPN> (segi " " and resi 152 and name c ) SELRPN> (segi " " and resi 153 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN> (segi " " and resi 153 and name n ) SELRPN> (segi " " and resi 153 and name ca ) SELRPN> (segi " " and resi 153 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN> (segi " " and resi 153 and name ca ) SELRPN> (segi " " and resi 153 and name c ) SELRPN> (segi " " and resi 154 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN> (segi " " and resi 154 and name n ) SELRPN> (segi " " and resi 154 and name ca ) SELRPN> (segi " " and resi 154 and name c ) force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN> (segi " " and resi 154 and name ca ) SELRPN> (segi " " and resi 154 and name c ) SELRPN> (segi " " and resi 155 and name n ) force-constant= 1 -32 12 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> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 2019 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 2019 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 2019 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 2019 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 539 ========== set-i-atoms 32 ILE HD11 32 ILE HD12 32 ILE HD13 set-j-atoms 36 LEU HN R= 5.104 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.204 E(NOE)= 2.086 ========== spectrum 1 restraint 551 ========== set-i-atoms 85 GLU HN set-j-atoms 85 GLU HG1 R= 4.395 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.245 E(NOE)= 3.004 ========== spectrum 1 restraint 609 ========== set-i-atoms 44 SER HB2 set-j-atoms 105 GLU HB2 R= 4.417 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.277 E(NOE)= 3.832 ========== spectrum 1 restraint 621 ========== set-i-atoms 75 VAL HA set-j-atoms 76 LEU HG R= 5.145 NOE= 0.00 (- 0.00/+ 4.88) Delta= -0.265 E(NOE)= 3.505 ========== spectrum 1 restraint 1454 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 5.015 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.235 E(NOE)= 2.750 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 5 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 5 of 2019 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) 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 100 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 112 ALA HA R= 4.797 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 123 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.902 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.132 E(NOE)= 0.871 ========== spectrum 1 restraint 248 ========== set-i-atoms 45 ALA HB1 45 ALA HB2 45 ALA HB3 set-j-atoms 74 LYS HA R= 4.253 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.163 E(NOE)= 1.323 ========== spectrum 1 restraint 466 ========== set-i-atoms 45 ALA HB1 45 ALA HB2 45 ALA HB3 set-j-atoms 111 MET HN R= 4.832 NOE= 0.00 (- 0.00/+ 4.71) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 539 ========== set-i-atoms 32 ILE HD11 32 ILE HD12 32 ILE HD13 set-j-atoms 36 LEU HN R= 5.104 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.204 E(NOE)= 2.086 ========== spectrum 1 restraint 551 ========== set-i-atoms 85 GLU HN set-j-atoms 85 GLU HG1 R= 4.395 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.245 E(NOE)= 3.004 ========== spectrum 1 restraint 573 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.957 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 583 ========== set-i-atoms 121 LYS HA set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.684 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 607 ========== set-i-atoms 44 SER HB1 set-j-atoms 105 GLU HB2 R= 4.308 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 609 ========== set-i-atoms 44 SER HB2 set-j-atoms 105 GLU HB2 R= 4.417 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.277 E(NOE)= 3.832 ========== spectrum 1 restraint 610 ========== set-i-atoms 44 SER HB2 set-j-atoms 105 GLU HB1 R= 4.242 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 614 ========== set-i-atoms 45 ALA HA set-j-atoms 103 VAL HN R= 4.311 NOE= 0.00 (- 0.00/+ 4.19) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 621 ========== set-i-atoms 75 VAL HA set-j-atoms 76 LEU HG R= 5.145 NOE= 0.00 (- 0.00/+ 4.88) Delta= -0.265 E(NOE)= 3.505 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 MET HG2 set-j-atoms 78 GLY HN R= 5.032 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 870 ========== set-i-atoms 34 VAL HB set-j-atoms 35 MET HN R= 4.089 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 1078 ========== set-i-atoms 109 GLU HB2 set-j-atoms 110 LYS HN R= 3.978 NOE= 0.00 (- 0.00/+ 3.85) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 1239 ========== set-i-atoms 17 LEU HD11 17 LEU HD12 17 LEU HD13 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 18 HIS HN R= 3.485 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 1260 ========== set-i-atoms 19 ASN HN set-j-atoms 79 VAL HG11 79 VAL HG12 79 VAL HG13 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.714 NOE= 0.00 (- 0.00/+ 4.59) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 1423 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.129 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 1447 ========== set-i-atoms 44 SER HB1 44 SER HB2 set-j-atoms 105 GLU HB1 105 GLU HB2 R= 3.244 NOE= 0.00 (- 0.00/+ 3.13) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 1454 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 5.015 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.235 E(NOE)= 2.750 ========== spectrum 1 restraint 1455 ========== set-i-atoms 46 THR HN set-j-atoms 105 GLU HG1 105 GLU HG2 R= 4.312 NOE= 0.00 (- 0.00/+ 4.12) Delta= -0.192 E(NOE)= 1.845 ========== spectrum 1 restraint 1678 ========== set-i-atoms 85 GLU HN set-j-atoms 85 GLU HG1 85 GLU HG2 R= 3.711 NOE= 0.00 (- 0.00/+ 3.56) Delta= -0.151 E(NOE)= 1.143 ========== spectrum 1 restraint 1782 ========== set-i-atoms 103 VAL HG11 103 VAL HG12 103 VAL HG13 103 VAL HG21 103 VAL HG22 103 VAL HG23 set-j-atoms 108 SER HN R= 4.465 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.175 E(NOE)= 1.526 ========== spectrum 1 restraint 1835 ========== set-i-atoms 111 MET HA set-j-atoms 113 VAL HG11 113 VAL HG12 113 VAL HG13 113 VAL HG21 113 VAL HG22 113 VAL HG23 R= 4.589 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.169 E(NOE)= 1.429 ========== spectrum 1 restraint 1939 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.146 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.106 E(NOE)= 0.563 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 26 of 2019 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 26 of 2019 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 193 overall scale = 200.0000 Number of dihedral angle restraints= 193 Number of violations greater than 5.000: 0 RMS deviation= 0.739 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR>if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.001 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.242 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.091 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions NBONDS: found 251468 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4426.218 grad(E)=7.179 E(BOND)=2.622 E(ANGL)=45.449 | | E(DIHE)=1145.420 E(IMPR)=1.873 E(VDW )=-257.092 E(ELEC)=-5418.561 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=47.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1684034 current use= 822672 X-PLOR: total CPU time= 3.4800 s X-PLOR: entry time at 22:58:55 19-Jan-06 X-PLOR: exit time at 22:58:58 19-Jan-06