--- /dev/null
+--------------------------------------------------------------------------------
+ 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
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+ 474 528 -0.595D+02 0.29D-04 0.74D-04 0.1D-02 0.2D+01 0.3D-02 0.25D-02
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+ 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
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+ 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
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+ 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 *****
projects / unres.git / blobdiff