-------------------------------------------------------------------------------- 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 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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 *****