X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMIN%2F1L2Y_min.out_GB;fp=examples%2Funres%2FMIN%2F1L2Y_min.out_GB;h=0000000000000000000000000000000000000000;hp=1323aecc0e987893f6226a0723266cbcf2cebaaf;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MIN/1L2Y_min.out_GB b/examples/unres/MIN/1L2Y_min.out_GB deleted file mode 100644 index 1323aec..0000000 --- a/examples/unres/MIN/1L2Y_min.out_GB +++ /dev/null @@ -1,847 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_min.inp - Output file : 1L2Y_min.out_GB - - Sidechain potential file : ../../../PARAM/scinter_GB.parm - SCp potential file : ../../../PARAM/scp.parm - Electrostatic potential file : ../../../PARAM/electr_631Gdp.parm - Cumulant coefficient file : ../../../PARAM/fourier_opt.parm.1igd_hc_iter3_3 - Torsional parameter file : ../../../PARAM/torsion_631Gdp.parm - Double torsional parameter file : ../../../PARAM/torsion_double_631Gdp.parm - SCCOR parameter file : ../../../PARAM/rotcorr_AM1.parm - Bond & inertia constant file : ../../../PARAM/bond_AM1.parm - Bending parameter file : ../../../PARAM/theta_abinitio.parm - Rotamer parameter file : ../../../PARAM/rotamers_AM1_aura.10022007.parm - Threading database : ../../../PARAM/patterns.cart --------------------------------------------------------------------------------- - ### LAST MODIFIED 11/03/09 1:19PM by czarek - ++++ Compile info ++++ - Version MINI energy and minimization only - Start reading THETA_PDB - End reading THETA_PDB - -Potential is GB , exponents are 6 12 - -Disulfide bridge parameters: -S-S bridge energy: -5.50 -d0cm: 3.78 akcm: 15.10 -akth: 11.00 akct: 12.00 -v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 -RMSDBC = 3.0 -RMSDBC1 = 0.5 -RMSDBC1MAX = 1.5 -DRMS = 0.1 -RMSDBCM = 3.0 -Time limit (min): 960.0 - RESCALE_MODE 0 -Library routine used to diagonalize matrices. - -******************************************************************************** - Options in energy minimization: -******************************************************************************** -MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 - -Energy-term weights (unscaled): - -WSCC= 1.000000 (SC-SC) -WSCP= 1.233150 (SC-p) -WELEC= 0.844760 (p-p electr) -WVDWPP= 0.231730 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 0.629540 (bending) -WSCLOC= 0.105540 (SC local) -WTOR= 1.843160 (torsional) -WTORD= 1.265710 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.373570 (multi-body 3-rd order) -WCORR4= 0.192120 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlation) -WTURN3= 1.403230 (turns, 3rd order) -WTURN4= 0.646730 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - -Hydrogen-bonding correlation between contact pairs of peptide groups - -Scaling factor of 1,4 SC-p interactions: 0.400 -General scaling factor of SC-p interactions: 1.000 - -Energy-term weights (scaled): - -WSCC= 1.000000 (SC-SC) -WSCP= 1.233150 (SC-p) -WELEC= 0.844760 (p-p electr) -WVDWPP= 0.231730 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 0.629540 (bending) -WSCLOC= 0.105540 (SC local) -WTOR= 1.843160 (torsional) -WTORD= 1.265710 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.373570 (multi-body 3-rd order) -WCORR4= 0.192120 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlatkion) -WTURN3= 1.403230 (turns, 3rd order) -WTURN4= 0.646730 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - Reference temperature for weights calculation: 300.00000000000000 - Parameters of the SS-bond potential: - D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000 - V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999 - EBR -5.5000000000000000 -PDB data will be read from file 1L2Y.pdb - Nres: 21 -Backbone and SC coordinates as read from the PDB - 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 - 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 - 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 - 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 - 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 - 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 - 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 - 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 - 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 - 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 - 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 - 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 - 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 - 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 - 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 - 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 - 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 - 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 - 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 - 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 - 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 - 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 -nsup= 20 nstart_sup= 2 - ITEL - 1 21 0 - 2 14 1 - 3 5 1 - 4 8 1 - 5 4 1 - 6 13 1 - 7 7 1 - 8 5 1 - 9 19 1 - 10 16 1 - 11 10 1 - 12 10 2 - 13 20 1 - 14 12 1 - 15 12 1 - 16 10 1 - 17 18 2 - 18 20 2 - 19 20 2 - 20 20 1 - 21 12 0 - ns= 0 iss: -Boundaries in phi angle sampling: -D 1 -180.0 180.0 -ASN 2 -180.0 180.0 -LEU 3 -180.0 180.0 -TYR 4 -180.0 180.0 -ILE 5 -180.0 180.0 -GLN 6 -180.0 180.0 -TRP 7 -180.0 180.0 -LEU 8 -180.0 180.0 -LYS 9 -180.0 180.0 -ASP 10 -180.0 180.0 -GLY 11 -180.0 180.0 -GLY 12 -180.0 180.0 -PRO 13 -180.0 180.0 -SER 14 -180.0 180.0 -SER 15 -180.0 180.0 -GLY 16 -180.0 180.0 -ARG 17 -180.0 180.0 -PRO 18 -180.0 180.0 -PRO 19 -180.0 180.0 -PRO 20 -180.0 180.0 -SER 21 -180.0 180.0 -D 22 -180.0 180.0 -nsup= 20 - nsup= 20 nstart_sup= 2 nstart_seq= 2 - NZ_START= 2 NZ_END= 21 - IZ_SC= 0 - Contact order: 0.0000000000000000 - Shifting contacts: 2 2 - -Geometry of the virtual chain. - Res d Theta Gamma Dsc Alpha Beta -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 -LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 -TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 -ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 -GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 -TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 -LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 -LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 -ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 -GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 -GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 -PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 -SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 -SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 -GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 -ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 -PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 -PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 -PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 -SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 -D 22 3.858 114.201 180.000 0.000 0.000 0.000 -Energy evaluation or minimization calculation. - -Conformations will be energy-minimized. -******************************************************************************** - - Time for energy evaluation 6.95318157089216528E-310 - -Virtual-chain energies: - -EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC) -EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p) -EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p) -EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW) -ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching) -EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending) -ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local) -ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional) -ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional) -EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local) -ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) -ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order) -ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) -ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) -EDIHC= 0.000000E+00 (dihedral angle constraints) -ESS= -0.000000E+00 (disulfide-bridge intrinsic energy) -UCONST= 0.000000E+00 (Constraint energy) -ETOT= 6.386200E+01 (total) - - nondefault values.... - - rdfcmx.... v(25) = 0.2000000D+01 - afctol.... v(31) = 0.1000000D-01 - rfctol.... v(32) = 0.1000000D-03 - xftol..... v(34) = 0.1387779D-16 - lmax0..... v(35) = 0.1000000D+00 - - i initial x(i) d(i) - - 1 0.123300D+01 0.100D+00 - 2 -0.126400D+01 0.100D+00 - 3 0.343300D+01 0.100D+00 - 4 0.368500D+01 0.100D+00 - 5 0.867000D+00 0.100D+00 - 6 -0.834000D+00 0.100D+00 - 7 0.123300D+01 0.100D+00 - 8 -0.126400D+01 0.100D+00 - 9 0.343300D+01 0.100D+00 - 10 -0.216700D+01 0.100D+00 - 11 -0.318700D+01 0.100D+00 - 12 -0.368000D+00 0.100D+00 - 13 0.173500D+01 0.100D+00 - 14 -0.718000D+00 0.100D+00 - 15 -0.335600D+01 0.100D+00 - 16 0.340600D+01 0.100D+00 - 17 0.536000D+00 0.100D+00 - 18 0.175000D+01 0.100D+00 - 19 -0.925000D+00 0.100D+00 - 20 -0.230100D+01 0.100D+00 - 21 0.295600D+01 0.100D+00 - 22 -0.138300D+01 0.100D+00 - 23 -0.285900D+01 0.100D+00 - 24 -0.223200D+01 0.100D+00 - 25 0.349000D+01 0.100D+00 - 26 -0.225000D+00 0.100D+00 - 27 -0.163600D+01 0.100D+00 - 28 0.159400D+01 0.100D+00 - 29 -0.602000D+00 0.100D+00 - 30 0.349800D+01 0.100D+00 - 31 0.566000D+00 0.100D+00 - 32 0.365100D+01 0.100D+00 - 33 0.113000D+01 0.100D+00 - 34 0.370700D+01 0.100D+00 - 35 0.434000D+00 0.100D+00 - 36 0.108300D+01 0.100D+00 - 37 0.716000D+00 0.100D+00 - 38 -0.364600D+01 0.100D+00 - 39 -0.110200D+01 0.100D+00 - 40 -0.660000D+00 0.100D+00 - 41 0.864000D+00 0.100D+00 - 42 -0.371900D+01 0.100D+00 - 43 0.306200D+01 0.100D+00 - 44 0.219900D+01 0.100D+00 - 45 -0.855000D+00 0.100D+00 - 46 -0.216200D+01 0.100D+00 - 47 0.320000D+01 0.100D+00 - 48 -0.184000D+00 0.100D+00 - 49 -0.507000D+00 0.100D+00 - 50 0.300400D+01 0.100D+00 - 51 0.239900D+01 0.100D+00 - 52 -0.349500D+01 0.100D+00 - 53 0.943000D+00 0.100D+00 - 54 0.134100D+01 0.100D+00 - 55 -0.210200D+01 0.100D+00 - 56 0.251200D+01 0.100D+00 - 57 -0.203900D+01 0.100D+00 - 58 -0.333000D+00 0.100D+00 - 59 0.348400D+01 0.100D+00 - 60 0.163800D+01 0.100D+00 - 61 -0.210200D+01 0.100D+00 - 62 0.251200D+01 0.100D+00 - 63 -0.203900D+01 0.100D+00 - 64 -0.179900D+01 0.100D+00 - 65 0.184000D-01 0.100D+00 - 66 -0.819000D+00 0.100D+00 - 67 0.304600D+00 0.100D+00 - 68 0.208860D+01 0.100D+00 - 69 0.602200D+00 0.100D+00 - 70 0.173089D+01 0.100D+00 - 71 0.405000D+00 0.100D+00 - 72 0.281567D+01 0.100D+00 - 73 -0.162660D+01 0.100D+00 - 74 0.796000D-01 0.100D+00 - 75 0.460800D+00 0.100D+00 - 76 -0.967167D+00 0.100D+00 - 77 -0.283167D+00 0.100D+00 - 78 -0.211000D+01 0.100D+00 - 79 0.244291D+01 0.100D+00 - 80 0.107064D+01 0.100D+00 - 81 0.244318D+01 0.100D+00 - 82 -0.603000D+00 0.100D+00 - 83 0.834800D+00 0.100D+00 - 84 0.183640D+01 0.100D+00 - 85 -0.795500D+00 0.100D+00 - 86 0.263500D+00 0.100D+00 - 87 -0.287700D+01 0.100D+00 - 88 0.187200D+00 0.100D+00 - 89 0.890600D+00 0.100D+00 - 90 -0.177060D+01 0.100D+00 - 91 -0.609250D+00 0.100D+00 - 92 0.161250D+00 0.100D+00 - 93 0.125200D+01 0.100D+00 - 94 -0.292333D+00 0.100D+00 - 95 -0.759000D+00 0.100D+00 - 96 0.971333D+00 0.100D+00 - 97 -0.114433D+01 0.100D+00 - 98 -0.353333D-01 0.100D+00 - 99 -0.531000D+00 0.100D+00 - 100 -0.206375D+01 0.100D+00 - 101 -0.190975D+01 0.100D+00 - 102 -0.193150D+01 0.100D+00 - 103 0.676250D+00 0.100D+00 - 104 0.653500D+00 0.100D+00 - 105 -0.103325D+01 0.100D+00 - 106 0.738000D+00 0.100D+00 - 107 0.175250D+00 0.100D+00 - 108 0.117025D+01 0.100D+00 - 109 -0.827500D+00 0.100D+00 - 110 -0.112200D+01 0.100D+00 - 111 -0.775000D-01 0.100D+00 - 112 0.298750D+00 0.100D+00 - 113 0.608500D+00 0.100D+00 - 114 0.203250D+00 0.100D+00 - - it nf f reldf preldf reldx stppar d*step npreldf - - 0 1 0.639D+02 - 2 6 0.278D+01 0.94D+00 0.12D+01 0.4D-01 0.4D+01 0.4D-01 0.34D+05 - 4 8 -0.582D+01 0.64D+00 0.34D+01 0.2D-01 0.2D+01 0.4D-01 0.87D+04 - 6 11 -0.127D+02 0.69D-01 0.24D+00 0.8D-02 0.2D+01 0.2D-01 0.19D+04 - 8 13 -0.175D+02 0.11D+00 0.14D+00 0.1D-01 0.2D+01 0.2D-01 0.59D+03 - 10 15 -0.194D+02 0.73D-01 0.18D+00 0.1D-01 0.2D+01 0.2D-01 0.94D+03 - 12 17 -0.221D+02 0.63D-01 0.11D+00 0.7D-02 0.2D+01 0.2D-01 0.29D+03 - 14 20 -0.235D+02 0.31D-01 0.35D-01 0.3D-02 0.2D+01 0.8D-02 0.15D+03 - 16 22 -0.249D+02 0.35D-01 0.51D-01 0.7D-02 0.2D+01 0.2D-01 0.12D+03 - 18 24 -0.263D+02 0.49D-01 0.57D-01 0.6D-02 0.2D+01 0.8D-02 0.17D+03 - 20 26 -0.273D+02 0.20D-01 0.21D-01 0.4D-02 0.2D+01 0.8D-02 0.82D+02 - 22 28 -0.290D+02 0.31D-01 0.43D-01 0.6D-02 0.2D+01 0.2D-01 0.13D+03 - 24 31 -0.299D+02 0.15D-01 0.24D-01 0.4D-02 0.2D+01 0.7D-02 0.15D+03 - 26 33 -0.306D+02 0.13D-01 0.18D-01 0.3D-02 0.2D+01 0.7D-02 0.10D+03 - 28 35 -0.313D+02 0.16D-01 0.18D-01 0.3D-02 0.2D+01 0.7D-02 0.92D+02 - 30 37 -0.320D+02 0.16D-01 0.17D-01 0.3D-02 0.2D+01 0.7D-02 0.84D+02 - 32 39 -0.326D+02 0.16D-01 0.17D-01 0.3D-02 0.2D+01 0.7D-02 0.91D+02 - 34 41 -0.332D+02 0.15D-01 0.16D-01 0.3D-02 0.2D+01 0.7D-02 0.87D+02 - 36 43 -0.338D+02 0.13D-01 0.14D-01 0.2D-02 0.2D+01 0.7D-02 0.79D+02 - 38 45 -0.343D+02 0.11D-01 0.12D-01 0.3D-02 0.2D+01 0.7D-02 0.68D+02 - 40 47 -0.348D+02 0.98D-02 0.10D-01 0.3D-02 0.2D+01 0.7D-02 0.57D+02 - 42 49 -0.358D+02 0.15D-01 0.18D-01 0.5D-02 0.2D+01 0.1D-01 0.90D+02 - 44 51 -0.363D+02 0.13D-01 0.16D-01 0.3D-02 0.2D+01 0.7D-02 0.48D+02 - 46 53 -0.368D+02 0.95D-02 0.10D-01 0.2D-02 0.2D+01 0.7D-02 0.41D+02 - 48 55 -0.373D+02 0.66D-02 0.71D-02 0.3D-02 0.2D+01 0.7D-02 0.48D+02 - 50 57 -0.377D+02 0.68D-02 0.71D-02 0.2D-02 0.2D+01 0.7D-02 0.43D+02 - 52 61 -0.386D+02 0.19D-01 0.25D-01 0.1D-01 0.2D+01 0.3D-01 0.48D+02 - 54 63 -0.394D+02 0.96D-03 0.50D-01 0.1D-01 0.2D+01 0.3D-01 0.11D+03 - 56 65 -0.411D+02 0.15D-01 0.28D-01 0.6D-02 0.2D+01 0.1D-01 0.39D+02 - 58 67 -0.422D+02 0.10D-01 0.14D-01 0.6D-02 0.2D+01 0.1D-01 0.54D+02 - 60 69 -0.432D+02 0.11D-01 0.14D-01 0.5D-02 0.2D+01 0.1D-01 0.70D+02 - 62 73 -0.451D+02 0.14D-01 0.69D-01 0.2D-01 0.2D+01 0.5D-01 0.11D+03 - 64 76 -0.468D+02 0.16D-01 0.58D-01 0.1D-01 0.2D+01 0.2D-01 0.68D+02 - 66 78 -0.478D+02 0.67D-02 0.35D-01 0.9D-02 0.2D+01 0.2D-01 0.46D+02 - 68 80 -0.487D+02 0.11D-01 0.42D-01 0.8D-02 0.2D+01 0.2D-01 0.38D+02 - 70 82 -0.491D+02 0.31D-03 0.43D-01 0.9D-02 0.2D+01 0.2D-01 0.45D+02 - 72 84 -0.505D+02 0.97D-02 0.22D-01 0.6D-02 0.2D+01 0.1D-01 0.42D+02 - 74 86 -0.511D+02 0.55D-02 0.92D-02 0.5D-02 0.2D+01 0.1D-01 0.18D+02 - 76 88 -0.514D+02 0.49D-02 0.10D-01 0.4D-02 0.2D+01 0.1D-01 0.95D+01 - 78 90 -0.518D+02 0.23D-02 0.86D-02 0.5D-02 0.2D+01 0.1D-01 0.11D+02 - 80 92 -0.522D+02 0.32D-02 0.92D-02 0.4D-02 0.2D+01 0.1D-01 0.12D+02 - 82 94 -0.526D+02 0.47D-02 0.94D-02 0.5D-02 0.2D+01 0.1D-01 0.12D+02 - 84 96 -0.527D+02 0.29D-02 0.79D-02 0.4D-02 0.2D+01 0.6D-02 0.65D+01 - 86 98 -0.530D+02 0.27D-02 0.39D-02 0.2D-02 0.2D+01 0.6D-02 0.68D+01 - 88 100 -0.532D+02 0.27D-02 0.35D-02 0.2D-02 0.2D+01 0.6D-02 0.55D+01 - 90 102 -0.534D+02 0.21D-02 0.29D-02 0.2D-02 0.2D+01 0.6D-02 0.40D+01 - 92 104 -0.536D+02 0.15D-02 0.24D-02 0.3D-02 0.2D+01 0.6D-02 0.42D+01 - 94 106 -0.537D+02 0.15D-02 0.23D-02 0.3D-02 0.2D+01 0.6D-02 0.45D+01 - 96 108 -0.539D+02 0.19D-02 0.26D-02 0.2D-02 0.2D+01 0.6D-02 0.38D+01 - 98 110 -0.540D+02 0.19D-02 0.26D-02 0.2D-02 0.2D+01 0.6D-02 0.32D+01 - 100 112 -0.541D+02 0.11D-02 0.23D-02 0.3D-02 0.2D+01 0.6D-02 0.34D+01 - 102 114 -0.543D+02 0.12D-02 0.23D-02 0.3D-02 0.2D+01 0.6D-02 0.35D+01 - 104 116 -0.544D+02 0.15D-02 0.25D-02 0.3D-02 0.2D+01 0.6D-02 0.24D+01 - 106 118 -0.545D+02 0.95D-03 0.17D-02 0.3D-02 0.2D+01 0.6D-02 0.18D+01 - 108 120 -0.547D+02 0.13D-02 0.19D-02 0.3D-02 0.2D+01 0.6D-02 0.20D+01 - 110 122 -0.548D+02 0.97D-03 0.19D-02 0.3D-02 0.2D+01 0.6D-02 0.16D+01 - 112 124 -0.548D+02 0.67D-03 0.20D-02 0.2D-02 0.2D+01 0.6D-02 0.16D+01 - 114 126 -0.549D+02 0.55D-03 0.22D-02 0.2D-02 0.2D+01 0.6D-02 0.18D+01 - 116 128 -0.550D+02 0.10D-02 0.17D-02 0.2D-02 0.2D+01 0.6D-02 0.13D+01 - 118 132 -0.551D+02 0.99D-04 0.17D-03 0.4D-03 0.2D+01 0.8D-03 0.13D+01 - 120 134 -0.551D+02 0.25D-03 0.28D-03 0.8D-03 0.2D+01 0.2D-02 0.88D+00 - 122 136 -0.551D+02 0.41D-03 0.51D-03 0.1D-02 0.2D+01 0.3D-02 0.47D+00 - 124 138 -0.552D+02 0.40D-03 0.69D-03 0.1D-02 0.2D+01 0.3D-02 0.43D+00 - 126 140 -0.552D+02 0.43D-03 0.68D-03 0.1D-02 0.2D+01 0.3D-02 0.42D+00 - 128 142 -0.552D+02 0.26D-03 0.59D-03 0.1D-02 0.2D+01 0.3D-02 0.41D+00 - 130 144 -0.553D+02 0.23D-03 0.61D-03 0.1D-02 0.2D+01 0.3D-02 0.47D+00 - 132 146 -0.553D+02 0.39D-03 0.68D-03 0.1D-02 0.2D+01 0.3D-02 0.39D+00 - 134 148 -0.553D+02 0.32D-03 0.55D-03 0.1D-02 0.2D+01 0.3D-02 0.36D+00 - 136 150 -0.554D+02 0.30D-03 0.57D-03 0.1D-02 0.2D+01 0.3D-02 0.30D+00 - 138 152 -0.554D+02 0.21D-03 0.50D-03 0.1D-02 0.2D+01 0.3D-02 0.34D+00 - 140 154 -0.554D+02 0.29D-03 0.55D-03 0.1D-02 0.2D+01 0.3D-02 0.40D+00 - 142 156 -0.555D+02 0.28D-03 0.50D-03 0.1D-02 0.2D+01 0.3D-02 0.30D+00 - 144 158 -0.555D+02 0.25D-03 0.49D-03 0.1D-02 0.2D+01 0.3D-02 0.27D+00 - 146 160 -0.555D+02 0.20D-03 0.47D-03 0.1D-02 0.2D+01 0.3D-02 0.30D+00 - 148 162 -0.556D+02 0.24D-03 0.47D-03 0.1D-02 0.2D+01 0.3D-02 0.28D+00 - 150 164 -0.556D+02 0.25D-03 0.46D-03 0.1D-02 0.2D+01 0.3D-02 0.25D+00 - 152 166 -0.556D+02 0.25D-03 0.44D-03 0.1D-02 0.2D+01 0.3D-02 0.26D+00 - 154 168 -0.556D+02 0.26D-03 0.45D-03 0.1D-02 0.2D+01 0.3D-02 0.26D+00 - 156 170 -0.557D+02 0.19D-03 0.41D-03 0.1D-02 0.2D+01 0.3D-02 0.24D+00 - 158 172 -0.557D+02 0.22D-03 0.42D-03 0.2D-02 0.2D+01 0.3D-02 0.26D+00 - 160 174 -0.557D+02 0.23D-03 0.40D-03 0.1D-02 0.2D+01 0.3D-02 0.26D+00 - 162 176 -0.558D+02 0.24D-03 0.39D-03 0.1D-02 0.2D+01 0.3D-02 0.25D+00 - 164 178 -0.558D+02 0.23D-03 0.40D-03 0.1D-02 0.2D+01 0.3D-02 0.21D+00 - 166 180 -0.558D+02 0.25D-03 0.38D-03 0.2D-02 0.2D+01 0.3D-02 0.22D+00 - 168 182 -0.559D+02 0.28D-03 0.38D-03 0.1D-02 0.2D+01 0.3D-02 0.27D+00 - 170 184 -0.559D+02 0.28D-03 0.36D-03 0.2D-02 0.2D+01 0.3D-02 0.32D+00 - 172 186 -0.559D+02 0.32D-03 0.38D-03 0.1D-02 0.2D+01 0.3D-02 0.43D+00 - 174 191 -0.562D+02 0.32D-02 0.41D-02 0.1D-01 0.2D+01 0.3D-01 0.40D+01 - 176 195 -0.563D+02 0.23D-03 0.83D-03 0.2D-02 0.2D+01 0.2D-02 0.21D+01 - 178 197 -0.563D+02 0.30D-03 0.35D-03 0.7D-03 0.2D+01 0.2D-02 0.80D+00 - 180 199 -0.564D+02 0.30D-03 0.90D-03 0.3D-02 0.2D+01 0.7D-02 0.24D+00 - 182 201 -0.564D+02 0.60D-03 0.11D-02 0.4D-02 0.2D+01 0.7D-02 0.30D+00 - 184 203 -0.564D+02 0.40D-03 0.75D-03 0.2D-02 0.2D+01 0.4D-02 0.21D+00 - 186 205 -0.565D+02 0.18D-03 0.30D-03 0.2D-02 0.2D+01 0.4D-02 0.11D+00 - 188 207 -0.565D+02 0.18D-03 0.26D-03 0.2D-02 0.2D+01 0.4D-02 0.14D+00 - 190 209 -0.565D+02 0.16D-03 0.28D-03 0.2D-02 0.2D+01 0.4D-02 0.10D+00 - 192 211 -0.565D+02 0.12D-03 0.25D-03 0.2D-02 0.2D+01 0.4D-02 0.90D-01 - 194 213 -0.565D+02 0.15D-03 0.26D-03 0.2D-02 0.2D+01 0.4D-02 0.10D+00 - 196 215 -0.565D+02 0.12D-03 0.26D-03 0.2D-02 0.2D+01 0.4D-02 0.99D-01 - 198 217 -0.566D+02 0.13D-03 0.24D-03 0.2D-02 0.2D+01 0.4D-02 0.11D+00 - 200 219 -0.566D+02 0.15D-03 0.24D-03 0.2D-02 0.2D+01 0.4D-02 0.67D-01 - 202 221 -0.566D+02 0.13D-03 0.26D-03 0.2D-02 0.2D+01 0.4D-02 0.95D-01 - 204 223 -0.566D+02 0.13D-03 0.22D-03 0.2D-02 0.2D+01 0.4D-02 0.85D-01 - 206 225 -0.566D+02 0.13D-03 0.24D-03 0.2D-02 0.2D+01 0.4D-02 0.74D-01 - 208 227 -0.566D+02 0.11D-03 0.22D-03 0.2D-02 0.2D+01 0.4D-02 0.78D-01 - 210 229 -0.566D+02 0.13D-03 0.21D-03 0.2D-02 0.2D+01 0.4D-02 0.63D-01 - 212 231 -0.567D+02 0.12D-03 0.18D-03 0.2D-02 0.2D+01 0.4D-02 0.54D-01 - 214 233 -0.567D+02 0.10D-03 0.17D-03 0.2D-02 0.2D+01 0.4D-02 0.64D-01 - 216 235 -0.567D+02 0.10D-03 0.18D-03 0.1D-02 0.2D+01 0.4D-02 0.51D-01 - 218 237 -0.567D+02 0.13D-03 0.19D-03 0.2D-02 0.2D+01 0.4D-02 0.45D-01 - 220 239 -0.567D+02 0.93D-04 0.19D-03 0.2D-02 0.2D+01 0.4D-02 0.54D-01 - 222 241 -0.567D+02 0.10D-03 0.18D-03 0.1D-02 0.2D+01 0.4D-02 0.42D-01 - 224 243 -0.567D+02 0.81D-04 0.16D-03 0.1D-02 0.2D+01 0.4D-02 0.42D-01 - 226 245 -0.567D+02 0.89D-04 0.16D-03 0.1D-02 0.2D+01 0.4D-02 0.32D-01 - 228 247 -0.567D+02 0.73D-04 0.16D-03 0.1D-02 0.2D+01 0.4D-02 0.28D-01 - 230 249 -0.568D+02 0.73D-04 0.13D-03 0.1D-02 0.2D+01 0.4D-02 0.27D-01 - 232 251 -0.568D+02 0.81D-04 0.17D-03 0.1D-02 0.2D+01 0.4D-02 0.33D-01 - 234 253 -0.568D+02 0.63D-04 0.14D-03 0.1D-02 0.2D+01 0.4D-02 0.23D-01 - 236 255 -0.568D+02 0.85D-04 0.16D-03 0.1D-02 0.2D+01 0.4D-02 0.29D-01 - 238 257 -0.568D+02 0.72D-04 0.13D-03 0.1D-02 0.2D+01 0.4D-02 0.23D-01 - 240 259 -0.568D+02 0.60D-04 0.14D-03 0.1D-02 0.2D+01 0.4D-02 0.22D-01 - 242 261 -0.568D+02 0.47D-04 0.15D-03 0.1D-02 0.2D+01 0.4D-02 0.24D-01 - 244 263 -0.568D+02 0.71D-04 0.16D-03 0.1D-02 0.2D+01 0.4D-02 0.24D-01 - 246 268 -0.568D+02 0.26D-04 0.59D-04 0.2D-03 0.3D+01 0.4D-03 0.22D-01 - 248 270 -0.568D+02 0.21D-04 0.26D-04 0.2D-03 0.2D+01 0.7D-03 0.17D-01 - 250 272 -0.568D+02 0.28D-04 0.32D-04 0.5D-03 0.2D+01 0.1D-02 0.86D-02 - 252 274 -0.568D+02 0.26D-04 0.35D-04 0.6D-03 0.2D+01 0.1D-02 0.10D-01 - 254 276 -0.568D+02 0.25D-04 0.33D-04 0.5D-03 0.2D+01 0.1D-02 0.11D-01 - 256 278 -0.568D+02 0.27D-04 0.34D-04 0.5D-03 0.2D+01 0.1D-02 0.13D-01 - 258 280 -0.568D+02 0.25D-04 0.33D-04 0.5D-03 0.2D+01 0.1D-02 0.11D-01 - 260 282 -0.568D+02 0.26D-04 0.33D-04 0.5D-03 0.2D+01 0.1D-02 0.10D-01 - 262 284 -0.568D+02 0.25D-04 0.32D-04 0.5D-03 0.2D+01 0.1D-02 0.11D-01 - 264 286 -0.568D+02 0.28D-04 0.33D-04 0.5D-03 0.2D+01 0.1D-02 0.10D-01 - 266 288 -0.568D+02 0.24D-04 0.29D-04 0.7D-03 0.2D+01 0.1D-02 0.11D-01 - 268 290 -0.568D+02 0.26D-04 0.32D-04 0.6D-03 0.2D+01 0.1D-02 0.11D-01 - 270 292 -0.568D+02 0.23D-04 0.31D-04 0.6D-03 0.2D+01 0.1D-02 0.93D-02 - 272 294 -0.568D+02 0.24D-04 0.30D-04 0.6D-03 0.2D+01 0.1D-02 0.10D-01 - 274 296 -0.569D+02 0.26D-04 0.30D-04 0.6D-03 0.2D+01 0.1D-02 0.11D-01 - 276 298 -0.569D+02 0.25D-04 0.30D-04 0.5D-03 0.2D+01 0.1D-02 0.11D-01 - 278 302 -0.569D+02 0.72D-04 0.10D-03 0.2D-02 0.2D+01 0.6D-02 0.10D-01 - 280 304 -0.569D+02 0.11D-03 0.16D-03 0.2D-02 0.2D+01 0.6D-02 0.36D-01 - 282 306 -0.569D+02 0.70D-04 0.15D-03 0.2D-02 0.2D+01 0.6D-02 0.29D-01 - 284 308 -0.569D+02 0.10D-03 0.15D-03 0.3D-02 0.2D+01 0.6D-02 0.35D-01 - 286 310 -0.569D+02 0.13D-03 0.15D-03 0.2D-02 0.2D+01 0.6D-02 0.46D-01 - 288 314 -0.569D+02 0.41D-03 0.52D-03 0.9D-02 0.2D+01 0.2D-01 0.64D-01 - 290 317 -0.571D+02 0.14D-02 0.16D-02 0.2D-01 0.2D+01 0.5D-01 0.68D+00 - 292 321 -0.571D+02 0.28D-03 0.17D-02 0.2D-02 0.3D+01 0.2D-02 0.39D+00 - 294 323 -0.572D+02 0.29D-03 0.38D-03 0.9D-03 0.2D+01 0.2D-02 0.14D+00 - 296 325 -0.572D+02 0.16D-03 0.21D-03 0.1D-02 0.2D+01 0.2D-02 0.36D-01 - 298 327 -0.572D+02 0.11D-03 0.23D-03 0.2D-02 0.2D+01 0.5D-02 0.20D-01 - 300 329 -0.572D+02 0.11D-03 0.41D-03 0.2D-02 0.2D+01 0.5D-02 0.46D-01 - 302 334 -0.572D+02 0.66D-04 0.11D-03 0.3D-03 0.3D+01 0.5D-03 0.29D-01 - 304 336 -0.572D+02 0.39D-04 0.48D-04 0.3D-03 0.2D+01 0.5D-03 0.24D-01 - 306 338 -0.572D+02 0.30D-04 0.35D-04 0.3D-03 0.2D+01 0.9D-03 0.13D-01 - 308 340 -0.572D+02 0.51D-04 0.76D-04 0.2D-02 0.2D+01 0.4D-02 0.67D-02 - 310 342 -0.572D+02 0.25D-04 0.18D-03 0.2D-02 0.2D+01 0.4D-02 0.20D-01 - 312 344 -0.573D+02 0.25D-04 0.17D-03 0.1D-02 0.2D+01 0.4D-02 0.16D-01 - 314 346 -0.573D+02 0.20D-04 0.18D-03 0.2D-02 0.2D+01 0.4D-02 0.22D-01 - 316 348 -0.573D+02 0.55D-04 0.18D-03 0.2D-02 0.2D+01 0.4D-02 0.18D-01 - 318 350 -0.573D+02 0.78D-04 0.17D-03 0.1D-02 0.2D+01 0.4D-02 0.14D-01 - 320 352 -0.573D+02 0.49D-04 0.12D-03 0.2D-02 0.2D+01 0.4D-02 0.13D-01 - 322 354 -0.573D+02 0.83D-04 0.12D-03 0.2D-02 0.2D+01 0.4D-02 0.14D-01 - 324 356 -0.573D+02 0.72D-04 0.11D-03 0.2D-02 0.2D+01 0.4D-02 0.14D-01 - 326 358 -0.573D+02 0.68D-04 0.11D-03 0.2D-02 0.2D+01 0.4D-02 0.16D-01 - 328 360 -0.573D+02 0.77D-04 0.11D-03 0.2D-02 0.2D+01 0.4D-02 0.19D-01 - 330 362 -0.573D+02 0.78D-04 0.12D-03 0.2D-02 0.2D+01 0.4D-02 0.23D-01 - 332 364 -0.573D+02 0.88D-04 0.12D-03 0.2D-02 0.2D+01 0.4D-02 0.23D-01 - 334 366 -0.573D+02 0.83D-04 0.10D-03 0.2D-02 0.2D+01 0.4D-02 0.28D-01 - 336 370 -0.574D+02 0.35D-03 0.56D-03 0.9D-02 0.2D+01 0.1D-01 0.70D-01 - 338 372 -0.574D+02 0.47D-03 0.76D-03 0.9D-02 0.2D+01 0.1D-01 0.78D-01 - 340 374 -0.575D+02 0.43D-03 0.73D-03 0.1D-01 0.2D+01 0.1D-01 0.84D-01 - 342 377 -0.575D+02 0.25D-03 0.73D-03 0.4D-02 0.2D+01 0.7D-02 0.73D-01 - 344 379 -0.576D+02 0.26D-03 0.50D-03 0.4D-02 0.2D+01 0.7D-02 0.51D-01 - 346 381 -0.576D+02 0.27D-03 0.39D-03 0.4D-02 0.2D+01 0.7D-02 0.88D-01 - 348 383 -0.576D+02 0.29D-03 0.43D-03 0.5D-02 0.2D+01 0.7D-02 0.34D-01 - 350 385 -0.576D+02 0.10D-03 0.53D-03 0.4D-02 0.2D+01 0.7D-02 0.34D-01 - 352 387 -0.577D+02 0.31D-03 0.57D-03 0.4D-02 0.2D+01 0.7D-02 0.43D-01 - 354 389 -0.577D+02 0.23D-03 0.53D-03 0.4D-02 0.2D+01 0.7D-02 0.33D-01 - 356 391 -0.577D+02 0.75D-04 0.42D-03 0.3D-02 0.2D+01 0.7D-02 0.25D-01 - 358 393 -0.577D+02 0.27D-03 0.60D-03 0.3D-02 0.2D+01 0.7D-02 0.34D-01 - 360 395 -0.578D+02 0.20D-03 0.51D-03 0.4D-02 0.2D+01 0.7D-02 0.20D-01 - 362 398 -0.578D+02 0.21D-04 0.29D-03 0.1D-02 0.2D+01 0.3D-02 0.20D-01 - 364 400 -0.578D+02 0.78D-04 0.98D-04 0.8D-03 0.2D+01 0.2D-02 0.21D-01 - 366 402 -0.578D+02 0.58D-04 0.67D-04 0.1D-02 0.2D+01 0.2D-02 0.90D-02 - 368 404 -0.578D+02 0.52D-04 0.62D-04 0.1D-02 0.2D+01 0.2D-02 0.84D-02 - 370 406 -0.578D+02 0.47D-04 0.57D-04 0.1D-02 0.2D+01 0.2D-02 0.79D-02 - 372 408 -0.578D+02 0.69D-04 0.93D-04 0.2D-02 0.2D+01 0.3D-02 0.70D-02 - 374 410 -0.578D+02 0.69D-04 0.11D-03 0.2D-02 0.2D+01 0.3D-02 0.12D-01 - 376 412 -0.578D+02 0.71D-04 0.11D-03 0.2D-02 0.2D+01 0.3D-02 0.83D-02 - 378 414 -0.578D+02 0.61D-04 0.10D-03 0.2D-02 0.2D+01 0.3D-02 0.74D-02 - 380 416 -0.578D+02 0.79D-04 0.11D-03 0.2D-02 0.2D+01 0.3D-02 0.79D-02 - 382 418 -0.579D+02 0.65D-04 0.11D-03 0.2D-02 0.2D+01 0.3D-02 0.72D-02 - 384 420 -0.579D+02 0.55D-04 0.99D-04 0.2D-02 0.2D+01 0.3D-02 0.69D-02 - 386 422 -0.579D+02 0.78D-04 0.10D-03 0.2D-02 0.2D+01 0.3D-02 0.76D-02 - 388 424 -0.579D+02 0.59D-04 0.86D-04 0.2D-02 0.2D+01 0.3D-02 0.58D-02 - 390 426 -0.579D+02 0.57D-04 0.86D-04 0.2D-02 0.2D+01 0.3D-02 0.70D-02 - 392 428 -0.579D+02 0.62D-04 0.81D-04 0.2D-02 0.2D+01 0.3D-02 0.73D-02 - 394 430 -0.579D+02 0.53D-04 0.86D-04 0.2D-02 0.2D+01 0.3D-02 0.83D-02 - 396 432 -0.579D+02 0.58D-04 0.84D-04 0.2D-02 0.2D+01 0.3D-02 0.66D-02 - 398 434 -0.579D+02 0.54D-04 0.71D-04 0.2D-02 0.2D+01 0.3D-02 0.62D-02 - 400 436 -0.579D+02 0.51D-04 0.72D-04 0.2D-02 0.2D+01 0.3D-02 0.72D-02 - 402 438 -0.579D+02 0.58D-04 0.72D-04 0.2D-02 0.2D+01 0.3D-02 0.71D-02 - 404 440 -0.579D+02 0.55D-04 0.68D-04 0.2D-02 0.2D+01 0.3D-02 0.68D-02 - 406 443 -0.579D+02 0.91D-04 0.11D-03 0.5D-02 0.2D+01 0.7D-02 0.72D-02 - 408 445 -0.579D+02 0.12D-03 0.16D-03 0.5D-02 0.2D+01 0.7D-02 0.16D-01 - 410 447 -0.580D+02 0.10D-03 0.13D-03 0.5D-02 0.2D+01 0.7D-02 0.10D-01 - 412 449 -0.580D+02 0.10D-03 0.13D-03 0.5D-02 0.2D+01 0.7D-02 0.15D-01 - 414 451 -0.580D+02 0.11D-03 0.14D-03 0.5D-02 0.2D+01 0.7D-02 0.15D-01 - 416 453 -0.580D+02 0.11D-03 0.13D-03 0.5D-02 0.2D+01 0.7D-02 0.16D-01 - 418 455 -0.580D+02 0.12D-03 0.14D-03 0.5D-02 0.2D+01 0.7D-02 0.20D-01 - 420 458 -0.580D+02 0.21D-03 0.29D-03 0.9D-02 0.2D+01 0.1D-01 0.27D-01 - 422 460 -0.581D+02 0.25D-03 0.32D-03 0.8D-02 0.2D+01 0.1D-01 0.23D-01 - 424 462 -0.581D+02 0.15D-03 0.42D-03 0.7D-02 0.2D+01 0.1D-01 0.64D-01 - 426 466 -0.581D+02 0.71D-04 0.14D-03 0.3D-03 0.2D+02 0.5D-03 0.81D-01 - 428 468 -0.581D+02 0.57D-04 0.60D-04 0.2D-03 0.2D+01 0.5D-03 0.10D+00 - 430 474 -0.582D+02 0.68D-03 0.13D-02 0.2D-01 0.2D+01 0.3D-01 0.11D+00 - 432 478 -0.583D+02 0.31D-03 0.61D-03 0.8D-03 0.1D+02 0.9D-03 0.22D+00 - 434 480 -0.583D+02 0.12D-03 0.15D-03 0.6D-03 0.2D+01 0.9D-03 0.31D+00 - 436 482 -0.584D+02 0.16D-03 0.16D-03 0.8D-03 0.2D+01 0.2D-02 0.32D+00 - 438 489 -0.587D+02 0.24D-02 0.11D-01 0.3D-01 0.2D+01 0.6D-01 0.12D+00 - 440 493 -0.589D+02 0.16D-02 0.79D-02 0.3D-02 0.3D+01 0.6D-02 0.52D+00 - 442 495 -0.592D+02 0.17D-02 0.23D-02 0.2D-02 0.2D+01 0.6D-02 0.27D+00 - 444 497 -0.593D+02 0.59D-03 0.11D-02 0.3D-02 0.2D+01 0.6D-02 0.11D+00 - 446 499 -0.594D+02 0.49D-03 0.73D-03 0.2D-02 0.2D+01 0.6D-02 0.39D-01 - 448 501 -0.594D+02 0.25D-03 0.53D-03 0.2D-02 0.2D+01 0.6D-02 0.19D-01 - 450 503 -0.594D+02 0.12D-03 0.48D-03 0.3D-02 0.2D+01 0.6D-02 0.18D-01 - 452 506 -0.594D+02 0.83D-04 0.31D-03 0.1D-02 0.2D+01 0.3D-02 0.16D-01 - 454 508 -0.595D+02 0.85D-04 0.14D-03 0.1D-02 0.2D+01 0.3D-02 0.64D-02 - 456 510 -0.595D+02 0.49D-04 0.13D-03 0.1D-02 0.2D+01 0.3D-02 0.60D-02 - 458 512 -0.595D+02 0.53D-04 0.14D-03 0.1D-02 0.2D+01 0.3D-02 0.61D-02 - 460 514 -0.595D+02 0.51D-04 0.12D-03 0.2D-02 0.2D+01 0.3D-02 0.40D-02 - 462 516 -0.595D+02 0.32D-04 0.11D-03 0.1D-02 0.2D+01 0.3D-02 0.42D-02 - 464 518 -0.595D+02 0.52D-04 0.12D-03 0.9D-03 0.2D+01 0.3D-02 0.30D-02 - 466 520 -0.595D+02 0.39D-04 0.95D-04 0.1D-02 0.2D+01 0.3D-02 0.40D-02 - 468 522 -0.595D+02 0.52D-04 0.10D-03 0.1D-02 0.2D+01 0.3D-02 0.38D-02 - 470 524 -0.595D+02 0.12D-04 0.94D-04 0.1D-02 0.2D+01 0.3D-02 0.25D-02 - 472 526 -0.595D+02 0.43D-04 0.98D-04 0.2D-02 0.2D+01 0.3D-02 0.38D-02 - 474 528 -0.595D+02 0.29D-04 0.74D-04 0.1D-02 0.2D+01 0.3D-02 0.25D-02 - 476 530 -0.595D+02 0.54D-04 0.85D-04 0.1D-02 0.2D+01 0.3D-02 0.23D-02 - 478 532 -0.595D+02 0.44D-04 0.10D-03 0.1D-02 0.2D+01 0.3D-02 0.20D-02 - 480 534 -0.595D+02 0.34D-04 0.74D-04 0.1D-02 0.2D+01 0.3D-02 0.18D-02 - 482 536 -0.595D+02 0.52D-04 0.89D-04 0.1D-02 0.2D+01 0.3D-02 0.31D-02 - 484 538 -0.595D+02 0.12D-04 0.69D-04 0.1D-02 0.2D+01 0.3D-02 0.25D-02 - 486 540 -0.595D+02 0.37D-04 0.66D-04 0.1D-02 0.2D+01 0.3D-02 0.29D-02 - 488 542 -0.595D+02 0.42D-04 0.59D-04 0.2D-02 0.2D+01 0.3D-02 0.18D-02 - 490 544 -0.595D+02 0.31D-04 0.58D-04 0.1D-02 0.2D+01 0.3D-02 0.15D-02 - 492 546 -0.596D+02 0.29D-04 0.54D-04 0.2D-02 0.2D+01 0.3D-02 0.19D-02 - 494 548 -0.596D+02 0.31D-04 0.57D-04 0.1D-02 0.2D+01 0.3D-02 0.20D-02 - 496 550 -0.596D+02 0.41D-04 0.61D-04 0.2D-02 0.2D+01 0.3D-02 0.26D-02 - 498 552 -0.596D+02 0.31D-04 0.47D-04 0.2D-02 0.2D+01 0.3D-02 0.17D-02 - 500 554 -0.596D+02 0.32D-04 0.51D-04 0.2D-02 0.2D+01 0.3D-02 0.15D-02 - 502 556 -0.596D+02 0.38D-04 0.47D-04 0.2D-02 0.2D+01 0.3D-02 0.20D-02 - 504 558 -0.596D+02 0.30D-04 0.42D-04 0.2D-02 0.2D+01 0.3D-02 0.16D-02 - 506 560 -0.596D+02 0.35D-04 0.49D-04 0.2D-02 0.2D+01 0.3D-02 0.17D-02 - 508 562 -0.596D+02 0.33D-04 0.41D-04 0.2D-02 0.2D+01 0.3D-02 0.19D-02 - 510 564 -0.596D+02 0.32D-04 0.38D-04 0.2D-02 0.2D+01 0.3D-02 0.17D-02 - 512 566 -0.596D+02 0.34D-04 0.41D-04 0.2D-02 0.2D+01 0.3D-02 0.18D-02 - 514 568 -0.596D+02 0.29D-04 0.36D-04 0.2D-02 0.2D+01 0.3D-02 0.19D-02 - 516 570 -0.596D+02 0.54D-04 0.65D-04 0.4D-02 0.2D+01 0.6D-02 0.19D-02 - 518 572 -0.596D+02 0.77D-04 0.95D-04 0.4D-02 0.2D+01 0.6D-02 0.60D-02 - 520 575 -0.596D+02 0.96D-04 0.12D-03 0.8D-02 0.2D+01 0.1D-01 0.32D-02 - 522 577 -0.596D+02 0.16D-03 0.22D-03 0.9D-02 0.2D+01 0.1D-01 0.72D-02 - 524 579 -0.596D+02 0.15D-03 0.18D-03 0.1D-01 0.2D+01 0.1D-01 0.47D-02 - 526 581 -0.597D+02 0.13D-03 0.15D-03 0.9D-02 0.2D+01 0.1D-01 0.90D-02 - 528 584 -0.597D+02 0.28D-03 0.35D-03 0.2D-01 0.2D+01 0.2D-01 0.16D-01 - 530 586 -0.597D+02 0.21D-03 0.37D-03 0.2D-01 0.2D+01 0.2D-01 0.11D-01 - 532 588 -0.597D+02 0.54D-04 0.63D-03 0.2D-01 0.2D+01 0.2D-01 0.10D-01 - 534 590 -0.598D+02 0.22D-03 0.73D-03 0.8D-02 0.2D+01 0.1D-01 0.11D-01 - 536 595 -0.598D+02 0.28D-04 0.64D-04 0.3D-03 0.2D+01 0.6D-03 0.86D-02 - 538 597 -0.598D+02 0.24D-04 0.27D-04 0.2D-03 0.2D+01 0.6D-03 0.65D-02 - 540 599 -0.598D+02 0.47D-04 0.53D-04 0.1D-02 0.2D+01 0.2D-02 0.38D-02 - 542 601 -0.598D+02 0.59D-04 0.77D-04 0.2D-02 0.2D+01 0.5D-02 0.33D-02 - 544 603 -0.598D+02 0.57D-04 0.12D-03 0.2D-02 0.2D+01 0.5D-02 0.16D-02 - 546 605 -0.598D+02 0.55D-04 0.87D-04 0.3D-02 0.2D+01 0.5D-02 0.23D-02 - 548 607 -0.598D+02 0.40D-04 0.89D-04 0.3D-02 0.2D+01 0.5D-02 0.17D-02 - 550 609 -0.598D+02 0.32D-04 0.86D-04 0.1D-02 0.2D+01 0.5D-02 0.18D-02 - 552 611 -0.598D+02 0.34D-04 0.11D-03 0.2D-02 0.2D+01 0.5D-02 0.17D-02 - 554 613 -0.598D+02 0.40D-04 0.10D-03 0.2D-02 0.2D+01 0.5D-02 0.16D-02 - 556 615 -0.598D+02 0.33D-04 0.89D-04 0.2D-02 0.2D+01 0.5D-02 0.14D-02 - 558 617 -0.598D+02 0.34D-04 0.80D-04 0.2D-02 0.2D+01 0.5D-02 0.12D-02 - 560 619 -0.598D+02 0.15D-04 0.90D-04 0.2D-02 0.2D+01 0.5D-02 0.18D-02 - 562 621 -0.598D+02 0.30D-04 0.87D-04 0.2D-02 0.2D+01 0.5D-02 0.10D-02 - 564 626 -0.598D+02 0.62D-05 0.10D-04 0.1D-03 0.2D+01 0.2D-03 0.15D-02 - 566 628 -0.598D+02 0.61D-05 0.69D-05 0.2D-03 0.2D+01 0.5D-03 0.12D-02 - 568 632 -0.598D+02 0.36D-04 0.55D-04 0.4D-02 0.2D+01 0.7D-02 0.71D-03 - 570 634 -0.598D+02 0.34D-04 0.95D-04 0.4D-02 0.2D+01 0.7D-02 0.18D-02 - 572 636 -0.598D+02 0.56D-04 0.15D-03 0.4D-02 0.2D+01 0.7D-02 0.22D-02 - 574 638 -0.598D+02 0.60D-04 0.12D-03 0.4D-02 0.2D+01 0.7D-02 0.21D-02 - 576 640 -0.599D+02 0.80D-04 0.14D-03 0.3D-02 0.2D+01 0.7D-02 0.25D-02 - 578 642 -0.599D+02 0.90D-04 0.11D-03 0.3D-02 0.2D+01 0.7D-02 0.45D-02 - 580 648 -0.600D+02 0.11D-02 0.11D-02 0.2D-01 0.2D+01 0.6D-01 0.20D-01 - 582 655 -0.600D+02 0.18D-03 0.38D-03 0.7D-03 0.3D+01 0.1D-02 0.48D-01 - 584 657 -0.600D+02 0.15D-03 0.16D-03 0.7D-03 0.2D+01 0.2D-02 0.53D-01 - 586 664 -0.602D+02 0.85D-03 0.21D-02 0.1D-01 0.2D+01 0.2D-01 0.12D+00 - 588 666 -0.603D+02 0.98D-03 0.28D-02 0.1D-01 0.2D+01 0.2D-01 0.80D-01 - 590 670 -0.603D+02 0.34D-03 0.39D-03 0.7D-03 0.2D+01 0.2D-02 0.18D-01 - 592 672 -0.603D+02 0.19D-03 0.21D-03 0.2D-02 0.2D+01 0.3D-02 0.12D-01 - 594 674 -0.604D+02 0.20D-03 0.31D-03 0.2D-02 0.2D+01 0.7D-02 0.72D-02 - 596 676 -0.604D+02 0.12D-03 0.44D-03 0.3D-02 0.2D+01 0.7D-02 0.31D-02 - 598 678 -0.604D+02 0.21D-04 0.35D-03 0.4D-02 0.2D+01 0.7D-02 0.54D-02 - 600 680 -0.604D+02 0.10D-03 0.23D-03 0.2D-02 0.2D+01 0.3D-02 0.25D-02 - 602 682 -0.604D+02 0.24D-04 0.91D-04 0.2D-02 0.2D+01 0.3D-02 0.14D-02 - 604 684 -0.604D+02 0.44D-04 0.90D-04 0.2D-02 0.2D+01 0.3D-02 0.12D-02 - 606 686 -0.604D+02 0.81D-05 0.10D-03 0.2D-02 0.2D+01 0.3D-02 0.14D-02 - 608 688 -0.604D+02 0.24D-04 0.45D-04 0.8D-03 0.2D+01 0.2D-02 0.12D-02 - 610 690 -0.604D+02 0.16D-04 0.31D-04 0.7D-03 0.2D+01 0.2D-02 0.33D-03 - 612 692 -0.604D+02 0.11D-04 0.21D-04 0.8D-03 0.2D+01 0.2D-02 0.34D-03 - 614 694 -0.604D+02 0.68D-05 0.20D-04 0.8D-03 0.2D+01 0.2D-02 0.20D-03 - 616 696 -0.604D+02 0.11D-04 0.22D-04 0.1D-02 0.2D+01 0.2D-02 0.22D-03 - 618 698 -0.604D+02 0.32D-05 0.15D-04 0.8D-03 0.2D+01 0.2D-02 0.98D-04 - - ***** relative function convergence ***** - - function -0.604131D+02 reldx 0.802D-03 - func. evals 698 grad. evals 619 - preldf 0.154D-04 npreldf 0.983D-04 - - i final x(i) d(i) g(i) - - 1 0.188373D+01 0.100D+00 0.123D-02 - 2 0.240430D+01 0.100D+00 -0.139D-02 - 3 0.138713D+01 0.100D+00 0.744D-03 - 4 0.335754D+01 0.100D+00 0.145D-01 - 5 -0.165182D+01 0.100D+00 -0.324D-01 - 6 0.425980D+00 0.100D+00 0.167D-01 - 7 -0.815524D+00 0.100D+00 0.266D-01 - 8 0.187523D-01 0.100D+00 -0.242D-01 - 9 0.368976D+01 0.100D+00 0.269D-01 - 10 -0.232713D+01 0.100D+00 0.145D-01 - 11 -0.284726D+01 0.100D+00 0.174D-01 - 12 -0.826346D+00 0.100D+00 -0.454D-02 - 13 0.299499D+01 0.100D+00 0.510D-02 - 14 -0.189578D+01 0.100D+00 0.335D-01 - 15 -0.134388D+01 0.100D+00 -0.657D-02 - 16 0.203342D+01 0.100D+00 0.213D-01 - 17 0.132643D+01 0.100D+00 -0.132D-01 - 18 0.290960D+01 0.100D+00 -0.151D-01 - 19 -0.260725D+01 0.100D+00 0.382D-01 - 20 -0.148453D+01 0.100D+00 -0.112D-02 - 21 0.228742D+01 0.100D+00 -0.393D-01 - 22 0.716270D+00 0.100D+00 0.206D-01 - 23 -0.335973D+01 0.100D+00 0.182D-03 - 24 -0.149098D+01 0.100D+00 -0.265D-01 - 25 0.376558D+01 0.100D+00 -0.279D-01 - 26 0.596569D+00 0.100D+00 -0.708D-02 - 27 -0.121820D+00 0.100D+00 -0.382D-01 - 28 -0.127750D-01 0.100D+00 -0.558D-02 - 29 -0.885453D+00 0.100D+00 0.194D-01 - 30 0.368914D+01 0.100D+00 -0.400D-01 - 31 -0.192411D+01 0.100D+00 0.176D-01 - 32 0.311592D+01 0.100D+00 0.185D-01 - 33 0.116428D+01 0.100D+00 -0.245D-01 - 34 0.245046D+01 0.100D+00 0.411D-01 - 35 0.255961D+01 0.100D+00 0.441D-01 - 36 -0.134073D+01 0.100D+00 -0.333D-01 - 37 0.284647D+01 0.100D+00 0.181D-01 - 38 -0.255589D+01 0.100D+00 0.107D-01 - 39 0.407033D+00 0.100D+00 -0.212D-01 - 40 0.123357D+01 0.100D+00 0.239D-01 - 41 -0.419238D+00 0.100D+00 -0.885D-02 - 42 -0.357951D+01 0.100D+00 -0.724D-01 - 43 0.257396D+01 0.100D+00 0.757D-02 - 44 0.140306D+01 0.100D+00 0.101D-01 - 45 -0.243439D+01 0.100D+00 -0.206D-01 - 46 -0.163639D+01 0.100D+00 0.166D-01 - 47 0.335021D+01 0.100D+00 -0.496D-02 - 48 -0.843042D+00 0.100D+00 -0.174D-01 - 49 -0.359107D+00 0.100D+00 0.275D-01 - 50 0.344487D+01 0.100D+00 0.156D-01 - 51 0.159266D+01 0.100D+00 -0.817D-02 - 52 -0.194978D+01 0.100D+00 0.164D-01 - 53 -0.371528D+00 0.100D+00 -0.103D-01 - 54 0.328040D+01 0.100D+00 -0.490D-01 - 55 -0.249456D+01 0.100D+00 0.122D-01 - 56 0.283698D+01 0.100D+00 -0.223D-01 - 57 -0.738709D+00 0.100D+00 -0.206D-01 - 58 -0.160637D+01 0.100D+00 -0.238D-02 - 59 0.683506D-01 0.100D+00 0.959D-03 - 60 0.346234D+01 0.100D+00 -0.670D-02 - 61 0.241483D+01 0.100D+00 -0.166D-02 - 62 0.375349D+01 0.100D+00 -0.418D-04 - 63 0.251204D+01 0.100D+00 0.166D-02 - 64 -0.255238D+00 0.100D+00 0.448D-03 - 65 -0.257324D+00 0.100D+00 0.336D-01 - 66 0.197488D+01 0.100D+00 0.263D-02 - 67 0.194032D+01 0.100D+00 -0.492D-01 - 68 0.248945D+00 0.100D+00 -0.129D-01 - 69 0.727269D+00 0.100D+00 -0.272D-01 - 70 0.249017D+01 0.100D+00 0.154D-01 - 71 0.649905D+00 0.100D+00 0.145D-01 - 72 0.214596D+01 0.100D+00 0.645D-01 - 73 -0.157556D+01 0.100D+00 0.418D-01 - 74 -0.122884D+00 0.100D+00 -0.193D-02 - 75 -0.421133D+00 0.100D+00 0.708D-02 - 76 -0.457464D+00 0.100D+00 0.788D-02 - 77 0.929670D+00 0.100D+00 -0.444D-02 - 78 -0.218948D+01 0.100D+00 0.648D-01 - 79 0.330109D+01 0.100D+00 0.459D-01 - 80 0.154040D+01 0.100D+00 -0.128D-02 - 81 0.416793D+00 0.100D+00 0.402D-02 - 82 -0.763611D+00 0.100D+00 0.462D-02 - 83 0.187587D+01 0.100D+00 -0.184D-01 - 84 0.479167D+00 0.100D+00 0.468D-02 - 85 0.125304D+00 0.100D+00 0.307D-02 - 86 0.244593D+00 0.100D+00 -0.106D-01 - 87 -0.305770D+01 0.100D+00 0.592D-01 - 88 -0.389252D-01 0.100D+00 -0.589D-02 - 89 0.128883D+01 0.100D+00 -0.181D-01 - 90 -0.156718D+01 0.100D+00 -0.602D-03 - 91 -0.726552D+00 0.100D+00 0.606D-01 - 92 0.910848D+00 0.100D+00 -0.817D-01 - 93 0.813641D+00 0.100D+00 -0.996D-01 - 94 -0.393879D+00 0.100D+00 0.658D-02 - 95 -0.829259D+00 0.100D+00 -0.104D-01 - 96 0.933077D+00 0.100D+00 0.330D-01 - 97 -0.867436D+00 0.100D+00 -0.119D-01 - 98 0.564717D+00 0.100D+00 -0.915D-02 - 99 -0.804089D+00 0.100D+00 -0.410D-02 - 100 -0.302270D+01 0.100D+00 -0.250D-01 - 101 -0.133999D+01 0.100D+00 -0.603D-02 - 102 -0.911639D+00 0.100D+00 -0.149D-01 - 103 -0.998525D+00 0.100D+00 0.146D+00 - 104 0.415586D-01 0.100D+00 -0.181D-01 - 105 -0.101231D+01 0.100D+00 0.105D+00 - 106 0.129130D+01 0.100D+00 0.225D+00 - 107 0.203868D+00 0.100D+00 0.447D-01 - 108 0.564633D+00 0.100D+00 0.112D+00 - 109 -0.196978D+00 0.100D+00 0.197D-01 - 110 -0.751178D+00 0.100D+00 -0.686D-01 - 111 -0.119111D+01 0.100D+00 -0.845D-01 - 112 -0.137654D+00 0.100D+00 -0.169D-01 - 113 -0.127731D+01 0.100D+00 -0.402D-01 - 114 0.267630D+00 0.100D+00 -0.248D-01 - -Virtual-chain energies: - -EVDW= -5.289578E+01 WEIGHT= 1.000000D+00 (SC-SC) -EVDW2= 5.775118E+01 WEIGHT= 1.233150D+00 (SC-p) -EES= -1.186172E+02 WEIGHT= 8.447600D-01 (p-p) -EVDWPP= -2.337141E+00 WEIGHT= 2.317300D-01 (p-p VDW) -ESTR= 2.069666E+00 WEIGHT= 1.000000D+00 (stretching) -EBE= -9.982381E+00 WEIGHT= 6.295400D-01 (bending) -ESC= 6.392977E+01 WEIGHT= 1.055400D-01 (SC local) -ETORS= 8.200430E+00 WEIGHT= 1.843160D+00 (torsional) -ETORSD= 1.456741E+00 WEIGHT= 1.265710D+00 (double torsional) -EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -8.622975E+01 WEIGHT= 1.921200D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= -8.532097E+00 WEIGHT= 3.735700D-01 (electrostatic-local) -ETURN3= 1.873760E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) -ETURN4= -6.214253E+00 WEIGHT= 6.467300D-01 (turns, 4th order) -ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) -ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) -EDIHC= 0.000000E+00 (dihedral angle constraints) -ESS= -0.000000E+00 (disulfide-bridge intrinsic energy) -UCONST= 0.000000E+00 (Constraint energy) -ETOT= -6.041313E+01 (total) - -Geometry of the virtual chain. - Res d Theta Gamma Dsc Alpha Beta -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.355 0.000 0.000 2.008 98.794 -78.944 -LEU 3 3.766 103.476 0.000 2.087 117.317 -37.330 -TYR 4 3.779 85.174 -108.391 3.351 145.356 111.337 -ILE 5 3.769 85.148 75.355 1.635 158.873 -81.309 -GLN 6 3.791 88.149 58.397 2.422 116.589 -123.056 -TRP 7 3.789 88.665 40.053 3.667 173.853 90.436 -LEU 8 3.773 87.534 55.540 2.081 134.928 -160.141 -LYS 9 3.745 88.822 58.763 3.070 100.441 -73.061 -ASP 10 3.814 93.510 40.231 2.029 133.322 -143.190 -GLY 11 3.794 85.936 79.931 0.000 0.000 180.000 -GLY 12 3.843 96.146 -68.122 0.000 0.000 180.000 -PRO 13 3.789 96.704 -58.465 1.421 116.943 -132.213 -SER 14 3.847 89.557 -28.082 1.309 140.739 -115.467 -SER 15 3.809 102.316 118.708 1.311 108.505 -76.475 -GLY 16 3.811 141.128 92.010 0.000 0.000 180.000 -ARG 17 3.823 100.046 -74.643 3.430 131.170 -101.818 -PRO 18 3.812 137.745 78.949 1.423 92.450 -106.458 -PRO 19 3.834 108.529 -62.830 1.424 108.291 -119.614 -PRO 20 3.849 95.391 -130.817 1.422 115.420 -129.119 -SER 21 3.817 96.421 -171.218 1.312 135.938 -114.122 -D 22 5.122 105.045 96.667 0.000 0.000 180.000 -SUMSL return code: 4 -# of energy evaluations: 699 -# of energy evaluations/sec: 0.000 - - -***** Computation time: 0 hours 0 minutes 0 seconds *****