-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 4P5_iter33_3_i3.inp Output file : 4P5_iter33_3_i3.out_GB000 Sidechain potential file : /users/bartek/UNRESPACK/unres/PARAM/sc_GB_opt.4P5_iter33_3r SCp potential file : /users/bartek/UNRESPACK/unres/PARAM/scp.parm Electrostatic potential file : /users/bartek/UNRESPACK/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/bartek/UNRESPACK/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/bartek/UNRESPACK/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/bartek/UNRESPACK/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/bartek/UNRESPACK/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/bartek/UNRESPACK/unres/PARAM/bond.parm Bending parameter file : /users/bartek/UNRESPACK/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/bartek/UNRESPACK/unres/PARAM/scgauss.parm Threading database : /users/bartek/UNRESPACK/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 11/03/09 1:19PM by czarek ++++ Compile info ++++ Version CSA and DFA only 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 MPI: node= 0 iseed= -540860 ran_num 0.987791340545235 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= 2.736840 (SC-p) WELEC= 0.068330 (p-p electr) WVDWPP= 0.068330 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 4.155260 (bending) WSCLOC= 0.167610 (SC local) WTOR= 2.995460 (torsional) WTORD= 2.897200 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.600720 (multi-body 3-rd order) WCORR4= 1.989890 (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= 2.363510 (turns, 3rd order) WTURN4= 1.340510 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) 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= 2.736840 (SC-p) WELEC= 0.068330 (p-p electr) WVDWPP= 0.068330 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 4.155260 (bending) WSCLOC= 0.167610 (SC local) WTOR= 2.995460 (torsional) WTORD= 2.897200 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.600720 (multi-body 3-rd order) WCORR4= 1.989890 (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= 2.363510 (turns, 3rd order) WTURN4= 1.340510 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 ITEL 1 21 0 2 2 1 3 11 2 4 20 1 5 9 1 6 6 1 7 11 1 8 11 1 9 8 1 10 19 1 11 5 1 12 6 1 13 4 1 14 14 1 15 10 1 16 19 1 17 11 1 18 5 1 19 19 1 20 10 1 21 15 1 22 11 1 23 11 1 24 11 1 25 19 1 26 9 1 27 6 1 28 16 1 29 9 1 30 15 1 31 11 1 32 9 1 33 15 1 34 19 1 35 9 1 36 3 1 37 19 1 38 13 1 39 8 1 40 9 1 41 14 1 42 16 1 43 14 1 44 10 1 45 6 1 46 16 1 47 10 1 48 6 1 49 7 1 50 11 1 51 8 1 52 16 1 53 16 1 54 9 1 55 11 1 56 19 1 57 11 1 58 3 1 59 11 1 60 6 1 61 11 1 62 15 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 MET 2 -180.0 180.0 THR 3 -180.0 180.0 PRO 4 -180.0 180.0 ALA 5 -180.0 180.0 VAL 6 -180.0 180.0 THR 7 -180.0 180.0 THR 8 -180.0 180.0 TYR 9 -180.0 180.0 LYS 10 -180.0 180.0 LEU 11 -180.0 180.0 VAL 12 -180.0 180.0 ILE 13 -180.0 180.0 ASN 14 -180.0 180.0 GLY 15 -180.0 180.0 LYS 16 -180.0 180.0 THR 17 -180.0 180.0 LEU 18 -180.0 180.0 LYS 19 -180.0 180.0 GLY 20 -180.0 180.0 GLU 21 -180.0 180.0 THR 22 -180.0 180.0 THR 23 -180.0 180.0 THR 24 -180.0 180.0 LYS 25 -180.0 180.0 ALA 26 -180.0 180.0 VAL 27 -180.0 180.0 ASP 28 -180.0 180.0 ALA 29 -180.0 180.0 GLU 30 -180.0 180.0 THR 31 -180.0 180.0 ALA 32 -180.0 180.0 GLU 33 -180.0 180.0 LYS 34 -180.0 180.0 ALA 35 -180.0 180.0 PHE 36 -180.0 180.0 LYS 37 -180.0 180.0 GLN 38 -180.0 180.0 TYR 39 -180.0 180.0 ALA 40 -180.0 180.0 ASN 41 -180.0 180.0 ASP 42 -180.0 180.0 ASN 43 -180.0 180.0 GLY 44 -180.0 180.0 VAL 45 -180.0 180.0 ASP 46 -180.0 180.0 GLY 47 -180.0 180.0 VAL 48 -180.0 180.0 TRP 49 -180.0 180.0 THR 50 -180.0 180.0 TYR 51 -180.0 180.0 ASP 52 -180.0 180.0 ASP 53 -180.0 180.0 ALA 54 -180.0 180.0 THR 55 -180.0 180.0 LYS 56 -180.0 180.0 THR 57 -180.0 180.0 PHE 58 -180.0 180.0 THR 59 -180.0 180.0 VAL 60 -180.0 180.0 THR 61 -180.0 180.0 GLU 62 -180.0 180.0 D 63 -180.0 180.0 NZ_START= 2 NZ_END= 62 IZ_SC= 0 Initial geometry will be read in. 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 MET 2 3.800 0.000 0.000 2.142 135.999 -74.803 THR 3 3.800 91.570 0.000 1.393 133.104 -91.424 PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296 ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303 VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967 THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435 THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203 TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203 LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921 LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423 VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891 ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389 ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212 GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000 LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833 THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836 LEU 18 3.800 125.759 86.926 1.939 164.418 175.446 LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371 GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310 GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357 THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635 THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171 THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295 LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633 ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865 VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933 ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633 ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811 GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164 THR 31 3.800 90.044 47.127 1.393 139.488 -107.323 ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962 GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566 LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922 ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306 PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928 LYS 37 3.800 91.211 44.211 2.541 136.325 123.303 GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876 TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172 ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229 ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799 ASP 42 3.800 94.328 49.173 1.709 157.787 2.045 ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847 GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286 VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691 ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334 GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308 VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681 TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309 THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443 TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494 ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373 ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958 ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260 THR 55 3.800 90.448 101.760 1.393 138.736 -72.619 LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330 THR 57 3.800 101.517 -75.102 1.393 161.984 2.164 PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513 THR 59 3.800 133.537 -164.346 1.393 159.066 0.241 VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495 THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152 GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187 D 63 3.800 118.450 -109.755 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Time for energy evaluation 0.000000000000000E+000 Virtual-chain energies: EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p) EES= -5.626033E+02 WEIGHT= 6.833000D-02 (p-p) EVDWPP= 4.007955E+02 WEIGHT= 6.833000D-02 (p-p VDW) ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.302297E+02 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.310421E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.158778E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= -1.289992E+00 WEIGHT= 1.340510D+00 (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) EDFAD= 6.953188-310 (DFA distance energy) EDFAT= 3.152759-317 (DFA torsion energy) EDFAN= 6.422853-323 (DFA NCa energy) EDFAB= 3.800000E+00 (DFA Beta energy) ETOT= -7.482485E+02 (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 0.106762D+01 0.100D+00 2 -0.144691D+01 0.100D+00 3 -0.229134D+01 0.100D+00 4 -0.204605D+01 0.100D+00 5 -0.280223D+01 0.100D+00 6 -0.236986D+01 0.100D+00 7 -0.281595D+01 0.100D+00 8 -0.288733D+01 0.100D+00 9 0.431735D+00 0.100D+00 10 -0.261349D+01 0.100D+00 11 -0.206680D+01 0.100D+00 12 -0.286732D+01 0.100D+00 13 -0.115367D+01 0.100D+00 14 -0.276406D+00 0.100D+00 15 0.151714D+01 0.100D+00 16 -0.212653D+01 0.100D+00 17 -0.293849D+01 0.100D+00 18 -0.150641D+01 0.100D+00 19 -0.207223D+00 0.100D+00 20 -0.280984D+01 0.100D+00 21 -0.284764D+01 0.100D+00 22 -0.289417D+01 0.100D+00 23 -0.229422D+01 0.100D+00 24 -0.179096D+01 0.100D+00 25 0.834678D+00 0.100D+00 26 0.735405D+00 0.100D+00 27 0.894668D+00 0.100D+00 28 0.822513D+00 0.100D+00 29 0.710300D+00 0.100D+00 30 0.743868D+00 0.100D+00 31 0.762955D+00 0.100D+00 32 0.773130D+00 0.100D+00 33 0.737250D+00 0.100D+00 34 0.771628D+00 0.100D+00 35 0.759918D+00 0.100D+00 36 0.987083D+00 0.100D+00 37 0.849396D+00 0.100D+00 38 0.167824D+01 0.100D+00 39 0.858224D+00 0.100D+00 40 0.195514D+01 0.100D+00 41 -0.528329D+00 0.100D+00 42 -0.973468D+00 0.100D+00 43 0.208923D+00 0.100D+00 44 -0.221497D+01 0.100D+00 45 -0.827850D+00 0.100D+00 46 -0.648404D+00 0.100D+00 47 -0.310653D+01 0.100D+00 48 -0.307349D+01 0.100D+00 49 -0.293250D+01 0.100D+00 50 -0.289187D+01 0.100D+00 51 -0.299826D+01 0.100D+00 52 0.177604D+01 0.100D+00 53 -0.240470D+00 0.100D+00 54 -0.131078D+01 0.100D+00 55 -0.308475D+01 0.100D+00 56 -0.286838D+01 0.100D+00 57 -0.300655D+01 0.100D+00 58 -0.307234D+01 0.100D+00 59 -0.277974D+01 0.100D+00 60 -0.191558D+01 0.100D+00 61 0.159820D+01 0.100D+00 62 0.217308D+01 0.100D+00 63 0.204062D+01 0.100D+00 64 0.226087D+01 0.100D+00 65 0.223874D+01 0.100D+00 66 0.226650D+01 0.100D+00 67 0.222075D+01 0.100D+00 68 0.220942D+01 0.100D+00 69 0.163065D+01 0.100D+00 70 0.201526D+01 0.100D+00 71 0.216267D+01 0.100D+00 72 0.217616D+01 0.100D+00 73 0.178176D+01 0.100D+00 74 0.163228D+01 0.100D+00 75 0.163183D+01 0.100D+00 76 0.219490D+01 0.100D+00 77 0.216636D+01 0.100D+00 78 0.228036D+01 0.100D+00 79 0.220831D+01 0.100D+00 80 0.205290D+01 0.100D+00 81 0.237777D+01 0.100D+00 82 0.195573D+01 0.100D+00 83 0.232105D+01 0.100D+00 84 0.207779D+01 0.100D+00 85 0.158623D+01 0.100D+00 86 0.158881D+01 0.100D+00 87 0.156624D+01 0.100D+00 88 0.157313D+01 0.100D+00 89 0.157157D+01 0.100D+00 90 0.159711D+01 0.100D+00 91 0.157909D+01 0.100D+00 92 0.157017D+01 0.100D+00 93 0.157195D+01 0.100D+00 94 0.157633D+01 0.100D+00 95 0.159193D+01 0.100D+00 96 0.158174D+01 0.100D+00 97 0.158402D+01 0.100D+00 98 0.159538D+01 0.100D+00 99 0.159301D+01 0.100D+00 100 0.164633D+01 0.100D+00 101 0.159058D+01 0.100D+00 102 0.157444D+01 0.100D+00 103 0.162096D+01 0.100D+00 104 0.221218D+01 0.100D+00 105 0.160686D+01 0.100D+00 106 0.206250D+01 0.100D+00 107 0.214709D+01 0.100D+00 108 0.222134D+01 0.100D+00 109 0.221240D+01 0.100D+00 110 0.227892D+01 0.100D+00 111 0.210835D+01 0.100D+00 112 0.165240D+01 0.100D+00 113 0.157862D+01 0.100D+00 114 0.158184D+01 0.100D+00 115 0.177180D+01 0.100D+00 116 0.222505D+01 0.100D+00 117 0.233065D+01 0.100D+00 118 0.214720D+01 0.100D+00 119 0.199958D+01 0.100D+00 120 0.223110D+01 0.100D+00 121 0.206735D+01 0.100D+00 122 0.237362D+01 0.100D+00 123 0.232310D+01 0.100D+00 124 0.182766D+01 0.100D+00 125 0.249803D+01 0.100D+00 126 0.252402D+01 0.100D+00 127 0.286526D+01 0.100D+00 128 0.283289D+01 0.100D+00 129 0.260195D+01 0.100D+00 130 0.252974D+01 0.100D+00 131 0.289269D+01 0.100D+00 132 0.300940D+01 0.100D+00 133 0.291573D+01 0.100D+00 134 0.286348D+01 0.100D+00 135 0.185297D+01 0.100D+00 136 0.255083D+01 0.100D+00 137 0.286964D+01 0.100D+00 138 0.270119D+01 0.100D+00 139 0.202228D+01 0.100D+00 140 0.289025D+01 0.100D+00 141 0.231818D+01 0.100D+00 142 0.244100D+01 0.100D+00 143 0.302083D+01 0.100D+00 144 0.226314D+01 0.100D+00 145 0.252578D+01 0.100D+00 146 0.246127D+01 0.100D+00 147 0.216267D+01 0.100D+00 148 0.229427D+01 0.100D+00 149 0.243453D+01 0.100D+00 150 0.225239D+01 0.100D+00 151 0.283946D+01 0.100D+00 152 0.231830D+01 0.100D+00 153 0.222629D+01 0.100D+00 154 0.244255D+01 0.100D+00 155 0.237932D+01 0.100D+00 156 0.232556D+01 0.100D+00 157 0.206431D+01 0.100D+00 158 0.220354D+01 0.100D+00 159 0.234591D+01 0.100D+00 160 0.275390D+01 0.100D+00 161 0.272462D+01 0.100D+00 162 0.294889D+01 0.100D+00 163 0.232289D+01 0.100D+00 164 0.160744D+01 0.100D+00 165 0.257123D+01 0.100D+00 166 0.307939D+01 0.100D+00 167 0.260257D+01 0.100D+00 168 0.255153D+01 0.100D+00 169 0.254319D+01 0.100D+00 170 0.226363D+01 0.100D+00 171 0.242140D+01 0.100D+00 172 0.266064D+01 0.100D+00 173 0.282716D+01 0.100D+00 174 0.292225D+01 0.100D+00 175 0.277622D+01 0.100D+00 176 0.288062D+01 0.100D+00 177 0.238341D+01 0.100D+00 178 0.245520D+01 0.100D+00 179 -0.130556D+01 0.100D+00 180 -0.159566D+01 0.100D+00 181 -0.127925D+01 0.100D+00 182 -0.180298D+01 0.100D+00 183 -0.129096D+01 0.100D+00 184 -0.286838D+00 0.100D+00 185 -0.274371D+01 0.100D+00 186 0.335152D+00 0.100D+00 187 -0.134252D+01 0.100D+00 188 -0.203196D+01 0.100D+00 189 -0.116748D+01 0.100D+00 190 -0.239789D+01 0.100D+00 191 -0.492391D+00 0.100D+00 192 0.104428D+01 0.100D+00 193 -0.151558D+01 0.100D+00 194 0.306211D+01 0.100D+00 195 -0.161218D+01 0.100D+00 196 0.337845D+00 0.100D+00 197 -0.464861D+00 0.100D+00 198 -0.118981D+01 0.100D+00 199 -0.251842D+01 0.100D+00 200 -0.170402D+01 0.100D+00 201 -0.135900D+01 0.100D+00 202 -0.141255D+01 0.100D+00 203 -0.240214D+01 0.100D+00 204 -0.130571D+01 0.100D+00 205 -0.892982D+00 0.100D+00 206 -0.187315D+01 0.100D+00 207 -0.132578D+01 0.100D+00 208 -0.830187D+00 0.100D+00 209 -0.871295D+00 0.100D+00 210 -0.131433D+01 0.100D+00 211 -0.197096D+01 0.100D+00 212 0.215204D+01 0.100D+00 213 -0.156863D+01 0.100D+00 214 -0.152144D+01 0.100D+00 215 -0.129555D+01 0.100D+00 216 -0.266684D+01 0.100D+00 217 0.356833D-01 0.100D+00 218 -0.765275D+00 0.100D+00 219 -0.553109D+00 0.100D+00 220 -0.756373D-01 0.100D+00 221 -0.156523D+01 0.100D+00 222 -0.194270D+01 0.100D+00 223 -0.880389D+00 0.100D+00 224 -0.309785D+01 0.100D+00 225 0.599915D+00 0.100D+00 226 -0.200640D+01 0.100D+00 227 -0.131353D+01 0.100D+00 228 -0.126745D+01 0.100D+00 229 -0.236195D+01 0.100D+00 230 0.377777D-01 0.100D+00 231 -0.309818D+01 0.100D+00 232 0.421497D-02 0.100D+00 233 0.951121D+00 0.100D+00 234 -0.265555D+01 0.100D+00 235 -0.265616D+01 0.100D+00 it nf f reldf preldf reldx stppar d*step npreldf 0 1 -0.748D+03 2 8 -0.748D+03 0.33D-06 0.55D-06 0.2D-05 0.3D+01 0.3D-05 0.90D+01 4 10 -0.748D+03 0.31D-06 0.38D-06 0.2D-05 0.2D+01 0.3D-05 0.25D+01 6 12 -0.748D+03 0.14D-06 0.19D-06 0.2D-05 0.2D+01 0.3D-05 0.13D+01 8 14 -0.748D+03 0.13D-06 0.16D-06 0.2D-05 0.2D+01 0.3D-05 0.10D+01 10 16 -0.748D+03 0.11D-06 0.21D-06 0.3D-05 0.2D+01 0.3D-05 0.99D+00 12 18 -0.748D+03 0.11D-06 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.66D+00 14 20 -0.748D+03 0.94D-07 0.15D-06 0.3D-05 0.2D+01 0.3D-05 0.87D+00 16 22 -0.748D+03 0.91D-07 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.71D+00 18 24 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0.10D-04 0.5D-04 0.2D+01 0.9D-04 0.63D+00 78 107 -0.748D+03 0.20D-05 0.27D-05 0.3D-05 0.2D+01 0.6D-05 0.11D+01 80 109 -0.748D+03 0.66D-06 0.78D-06 0.8D-05 0.2D+01 0.6D-05 0.81D+00 82 111 -0.748D+03 0.47D-06 0.51D-06 0.2D-04 0.2D+01 0.1D-04 0.61D+00 84 115 -0.748D+03 0.25D-05 0.36D-05 0.3D-03 0.2D+01 0.2D-03 0.26D+00 86 118 -0.748D+03 0.97D-06 0.35D-05 0.1D-03 0.2D+01 0.1D-03 0.21D+00 88 120 -0.748D+03 0.12D-05 0.42D-05 0.1D-03 0.2D+01 0.1D-03 0.42D+00 90 122 -0.748D+03 0.14D-05 0.34D-05 0.1D-03 0.2D+01 0.1D-03 0.26D+00 92 124 -0.748D+03 0.17D-05 0.32D-05 0.7D-04 0.2D+01 0.5D-04 0.19D+00 94 126 -0.748D+03 0.73D-06 0.99D-06 0.7D-04 0.2D+01 0.5D-04 0.14D+00 96 128 -0.748D+03 0.55D-06 0.92D-06 0.7D-04 0.2D+01 0.5D-04 0.16D+00 98 130 -0.748D+03 0.76D-06 0.96D-06 0.7D-04 0.2D+01 0.5D-04 0.12D+00 100 132 -0.748D+03 0.68D-06 0.12D-05 0.7D-04 0.2D+01 0.5D-04 0.16D+00 102 134 -0.748D+03 0.64D-06 0.80D-06 0.7D-04 0.2D+01 0.5D-04 0.98D-01 104 136 -0.748D+03 0.53D-06 0.86D-06 0.7D-04 0.2D+01 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0.3D-04 0.49D-02 220 302 -0.748D+03 0.13D-07 0.33D-07 0.6D-06 0.4D+01 0.1D-05 0.21D-02 222 304 -0.748D+03 0.17D-07 0.18D-07 0.2D-05 0.2D+01 0.2D-05 0.29D-02 224 306 -0.748D+03 0.34D-07 0.36D-07 0.9D-05 0.2D+01 0.8D-05 0.23D-02 226 311 -0.748D+03 0.95D-07 0.20D-06 0.5D-04 0.2D+01 0.5D-04 0.46D-02 228 318 -0.748D+03 0.19D-07 0.20D-07 0.5D-06 0.4D+01 0.8D-06 0.30D-02 230 320 -0.748D+03 0.29D-07 0.31D-07 0.2D-05 0.2D+01 0.3D-05 0.25D-02 232 322 -0.748D+03 0.53D-07 0.59D-07 0.1D-04 0.2D+01 0.1D-04 0.14D-02 234 324 -0.748D+03 0.93D-07 0.13D-06 0.5D-04 0.2D+01 0.5D-04 0.18D-02 236 328 -0.748D+03 0.23D-07 0.29D-07 0.8D-06 0.2D+01 0.2D-05 0.16D-02 238 330 -0.748D+03 0.14D-07 0.14D-07 0.1D-05 0.2D+01 0.2D-05 0.13D-02 240 332 -0.748D+03 0.25D-07 0.27D-07 0.6D-05 0.2D+01 0.7D-05 0.91D-03 242 336 -0.748D+03 0.13D-06 0.17D-06 0.6D-04 0.2D+01 0.5D-04 0.41D-02 244 338 -0.748D+03 0.10D-06 0.23D-06 0.4D-04 0.2D+01 0.5D-04 0.17D-02 246 342 -0.748D+03 0.17D-07 0.33D-07 0.5D-06 0.2D+02 0.1D-05 0.32D-02 248 344 -0.748D+03 0.14D-07 0.17D-07 0.7D-06 0.2D+01 0.1D-05 0.35D-02 250 346 -0.748D+03 0.14D-07 0.14D-07 0.2D-05 0.2D+01 0.2D-05 0.32D-02 252 348 -0.748D+03 0.28D-07 0.31D-07 0.8D-05 0.2D+01 0.8D-05 0.21D-02 254 351 -0.748D+03 0.77D-07 0.11D-06 0.2D-04 0.2D+01 0.3D-04 0.14D-02 256 355 -0.748D+03 0.15D-08 0.61D-07 0.6D-06 0.6D+01 0.1D-05 0.30D-02 258 358 -0.748D+03 0.18D-07 0.20D-07 0.5D-06 0.4D+01 0.1D-05 0.41D-02 260 360 -0.748D+03 0.15D-07 0.15D-07 0.2D-05 0.2D+01 0.2D-05 0.41D-02 262 364 -0.748D+03 0.91D-07 0.12D-06 0.4D-04 0.2D+01 0.4D-04 0.22D-02 264 366 -0.748D+03 0.57D-07 0.12D-06 0.3D-04 0.2D+01 0.4D-04 0.13D-02 266 368 -0.748D+03 0.44D-07 0.18D-06 0.2D-04 0.2D+01 0.4D-04 0.18D-02 268 373 -0.748D+03 0.36D-07 0.39D-07 0.3D-06 0.2D+01 0.7D-06 0.21D-02 270 377 -0.748D+03 0.68D-08 0.11D-07 0.2D-06 0.4D+01 0.6D-06 0.29D-02 272 379 -0.748D+03 0.68D-08 0.71D-08 0.3D-06 0.2D+01 0.6D-06 0.30D-02 274 381 -0.748D+03 0.12D-07 0.13D-07 0.2D-05 0.2D+01 0.2D-05 0.26D-02 276 385 -0.748D+03 0.59D-07 0.86D-07 0.4D-04 0.2D+01 0.4D-04 0.10D-02 278 387 -0.748D+03 0.56D-07 0.96D-07 0.3D-04 0.2D+01 0.4D-04 0.58D-03 280 393 -0.748D+03 0.63D-08 0.15D-07 0.2D-06 0.4D+01 0.5D-06 0.12D-02 282 395 -0.748D+03 0.63D-08 0.66D-08 0.7D-06 0.2D+01 0.1D-05 0.14D-02 284 397 -0.748D+03 0.12D-07 0.13D-07 0.3D-05 0.2D+01 0.4D-05 0.11D-02 286 401 -0.748D+03 0.50D-07 0.76D-07 0.3D-04 0.2D+01 0.3D-04 0.77D-03 288 403 -0.748D+03 0.54D-07 0.91D-07 0.2D-04 0.2D+01 0.3D-04 0.58D-03 290 405 -0.748D+03 0.51D-08 0.10D-06 0.2D-04 0.2D+01 0.3D-04 0.92D-03 292 407 -0.748D+03 0.32D-07 0.46D-07 0.7D-05 0.2D+01 0.2D-04 0.74D-03 294 409 -0.748D+03 0.89D-08 0.40D-07 0.1D-04 0.2D+01 0.2D-04 0.50D-03 296 411 -0.748D+03 0.25D-07 0.35D-07 0.9D-05 0.2D+01 0.2D-04 0.60D-03 298 413 -0.748D+03 0.72D-08 0.80D-07 0.3D-04 0.2D+01 0.3D-04 0.57D-03 300 415 -0.748D+03 0.32D-07 0.41D-07 0.1D-04 0.2D+01 0.2D-04 0.71D-03 302 421 -0.748D+03 0.42D-08 0.77D-08 0.1D-06 0.6D+01 0.3D-06 0.63D-03 304 423 -0.748D+03 0.33D-08 0.34D-08 0.1D-06 0.2D+01 0.3D-06 0.86D-03 306 425 -0.748D+03 0.54D-08 0.55D-08 0.1D-05 0.2D+01 0.1D-05 0.81D-03 308 429 -0.748D+03 0.37D-07 0.46D-07 0.2D-04 0.2D+01 0.2D-04 0.52D-03 310 431 -0.748D+03 0.15D-07 0.39D-07 0.2D-04 0.2D+01 0.2D-04 0.35D-03 312 433 -0.748D+03 0.33D-07 0.49D-07 0.1D-04 0.2D+01 0.2D-04 0.46D-03 314 438 -0.748D+03 0.97D-08 0.33D-07 0.2D-06 0.3D+01 0.8D-06 0.31D-03 316 440 -0.748D+03 0.68D-08 0.72D-08 0.1D-05 0.2D+01 0.2D-05 0.53D-03 318 444 -0.748D+03 0.42D-07 0.57D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03 320 446 -0.748D+03 0.37D-07 0.56D-07 0.2D-04 0.2D+01 0.2D-04 0.38D-03 322 448 -0.748D+03 0.30D-07 0.49D-07 0.2D-04 0.2D+01 0.2D-04 0.30D-03 324 450 -0.748D+03 0.42D-07 0.71D-07 0.2D-04 0.2D+01 0.2D-04 0.64D-03 326 452 -0.748D+03 0.22D-07 0.39D-07 0.2D-04 0.2D+01 0.2D-04 0.31D-03 328 454 -0.748D+03 0.25D-07 0.58D-07 0.2D-04 0.2D+01 0.2D-04 0.41D-03 330 457 -0.748D+03 0.25D-08 0.43D-07 0.1D-04 0.2D+01 0.2D-04 0.29D-03 332 459 -0.748D+03 0.33D-07 0.40D-07 0.7D-05 0.2D+01 0.1D-04 0.45D-03 334 461 -0.748D+03 0.22D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03 336 464 -0.748D+03 0.41D-08 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.36D-03 338 466 -0.748D+03 0.34D-07 0.46D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03 340 468 -0.748D+03 0.68D-08 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03 342 470 -0.748D+03 0.19D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.22D-03 344 472 -0.748D+03 0.44D-07 0.67D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03 346 474 -0.748D+03 0.16D-07 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03 348 476 -0.748D+03 0.25D-07 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03 350 478 -0.748D+03 0.14D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03 352 480 -0.748D+03 0.20D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.21D-03 354 482 -0.748D+03 0.18D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03 356 484 -0.748D+03 0.17D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03 358 486 -0.748D+03 0.89D-08 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03 360 488 -0.748D+03 0.18D-07 0.26D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03 362 490 -0.748D+03 0.23D-07 0.41D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03 364 492 -0.748D+03 0.15D-07 0.21D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03 366 494 -0.748D+03 0.19D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.17D-03 368 496 -0.748D+03 0.15D-07 0.22D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03 370 498 -0.748D+03 0.17D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03 372 500 -0.748D+03 0.13D-07 0.40D-07 0.4D-04 0.2D+01 0.4D-04 0.12D-03 374 502 -0.748D+03 0.39D-07 0.77D-07 0.4D-04 0.2D+01 0.4D-04 0.31D-03 376 504 -0.748D+03 0.26D-07 0.49D-07 0.3D-04 0.2D+01 0.4D-04 0.16D-03 378 506 -0.748D+03 0.38D-07 0.78D-07 0.4D-04 0.2D+01 0.4D-04 0.26D-03 380 508 -0.748D+03 0.82D-08 0.49D-07 0.4D-04 0.2D+01 0.4D-04 0.29D-03 382 515 -0.748D+03 0.23D-08 0.30D-08 0.4D-06 0.2D+01 0.6D-06 0.26D-03 384 517 -0.748D+03 0.41D-08 0.43D-08 0.2D-05 0.2D+01 0.2D-05 0.26D-03 386 522 -0.748D+03 0.97D-08 0.42D-07 0.4D-04 0.2D+01 0.4D-04 0.22D-03 388 524 -0.748D+03 0.30D-07 0.41D-07 0.3D-04 0.2D+01 0.4D-04 0.17D-03 390 531 -0.748D+03 0.16D-08 0.32D-08 0.3D-06 0.2D+01 0.4D-06 0.21D-03 392 533 -0.748D+03 0.23D-08 0.24D-08 0.9D-06 0.2D+01 0.9D-06 0.18D-03 394 535 -0.748D+03 0.47D-08 0.50D-08 0.4D-05 0.2D+01 0.4D-05 0.14D-03 396 540 -0.748D+03 0.33D-07 0.55D-07 0.7D-04 0.2D+01 0.6D-04 0.30D-03 398 542 -0.748D+03 0.30D-07 0.62D-07 0.6D-04 0.2D+01 0.6D-04 0.20D-03 400 544 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.34D-03 402 546 -0.748D+03 0.47D-07 0.84D-07 0.6D-04 0.2D+01 0.6D-04 0.24D-03 404 548 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.23D-03 406 550 -0.748D+03 0.46D-07 0.10D-06 0.6D-04 0.2D+01 0.6D-04 0.30D-03 408 556 -0.748D+03 0.35D-08 0.71D-08 0.2D-06 0.5D+01 0.5D-06 0.22D-03 410 559 -0.748D+03 0.91D-09 0.13D-08 0.8D-07 0.2D+01 0.2D-06 0.27D-03 412 561 -0.748D+03 0.14D-08 0.14D-08 0.4D-06 0.2D+01 0.4D-06 0.27D-03 414 563 -0.748D+03 0.26D-08 0.26D-08 0.2D-05 0.2D+01 0.2D-05 0.24D-03 416 568 -0.748D+03 0.95D-08 0.25D-07 0.3D-04 0.2D+01 0.3D-04 0.15D-03 418 570 -0.748D+03 0.15D-07 0.21D-07 0.3D-04 0.2D+01 0.3D-04 0.13D-03 419 571 -0.748D+03 0.22D-07 0.35D-07 0.7D-04 0.2D+01 0.6D-04 0.99D-04 ***** relative function convergence ***** function -0.748350D+03 reldx 0.723D-04 func. evals 571 grad. evals 420 preldf 0.349D-07 npreldf 0.994D-04 i final x(i) d(i) g(i) 1 0.106122D+01 0.100D+00 0.246D-02 2 -0.134668D+01 0.100D+00 -0.806D-01 3 -0.229563D+01 0.100D+00 -0.121D-01 4 -0.200583D+01 0.100D+00 -0.211D-01 5 -0.280584D+01 0.100D+00 0.110D-01 6 -0.236884D+01 0.100D+00 -0.470D-01 7 -0.281619D+01 0.100D+00 -0.514D-01 8 -0.288741D+01 0.100D+00 -0.738D-01 9 0.431661D+00 0.100D+00 -0.958D-01 10 -0.261347D+01 0.100D+00 0.531D-02 11 -0.206718D+01 0.100D+00 -0.402D-01 12 -0.286729D+01 0.100D+00 0.538D-01 13 -0.115373D+01 0.100D+00 -0.402D-01 14 -0.276301D+00 0.100D+00 0.547D-01 15 0.151711D+01 0.100D+00 0.164D+00 16 -0.212689D+01 0.100D+00 -0.552D-03 17 -0.293842D+01 0.100D+00 0.128D+00 18 -0.150656D+01 0.100D+00 0.474D-01 19 -0.207217D+00 0.100D+00 0.593D-01 20 -0.280973D+01 0.100D+00 0.726D-01 21 -0.284790D+01 0.100D+00 0.304D-01 22 -0.289450D+01 0.100D+00 0.121D+00 23 -0.229119D+01 0.100D+00 0.526D-02 24 -0.179541D+01 0.100D+00 0.105D-01 25 0.835833D+00 0.100D+00 0.161D+00 26 0.733966D+00 0.100D+00 0.102D+00 27 0.894710D+00 0.100D+00 -0.410D-01 28 0.823405D+00 0.100D+00 0.283D-02 29 0.710657D+00 0.100D+00 0.101D+00 30 0.744071D+00 0.100D+00 0.843D-01 31 0.763443D+00 0.100D+00 -0.799D-02 32 0.773255D+00 0.100D+00 -0.397D-01 33 0.737261D+00 0.100D+00 0.465D-01 34 0.771979D+00 0.100D+00 0.143D+00 35 0.760042D+00 0.100D+00 -0.761D-02 36 0.987342D+00 0.100D+00 -0.658D-01 37 0.849616D+00 0.100D+00 0.982D-01 38 0.167822D+01 0.100D+00 0.105D+00 39 0.858532D+00 0.100D+00 -0.231D-01 40 0.195518D+01 0.100D+00 0.716D-02 41 -0.528198D+00 0.100D+00 0.245D+00 42 -0.973434D+00 0.100D+00 0.103D+00 43 0.208776D+00 0.100D+00 0.205D-01 44 -0.221534D+01 0.100D+00 -0.406D-01 45 -0.827568D+00 0.100D+00 0.202D+00 46 -0.648954D+00 0.100D+00 0.907D-01 47 -0.310657D+01 0.100D+00 -0.776D-01 48 -0.307374D+01 0.100D+00 0.175D-01 49 -0.293246D+01 0.100D+00 0.182D-01 50 -0.289183D+01 0.100D+00 0.128D+00 51 -0.299835D+01 0.100D+00 0.116D+00 52 0.177605D+01 0.100D+00 0.117D+00 53 -0.240482D+00 0.100D+00 0.273D-01 54 -0.131086D+01 0.100D+00 -0.149D+00 55 -0.308496D+01 0.100D+00 -0.169D+00 56 -0.286848D+01 0.100D+00 -0.982D-01 57 -0.300668D+01 0.100D+00 -0.147D+00 58 -0.307239D+01 0.100D+00 -0.153D-02 59 -0.277977D+01 0.100D+00 -0.121D-01 60 -0.191584D+01 0.100D+00 -0.788D-03 61 0.159819D+01 0.100D+00 -0.245D-01 62 0.217172D+01 0.100D+00 -0.140D-02 63 0.204030D+01 0.100D+00 0.772D-01 64 0.226397D+01 0.100D+00 -0.338D-01 65 0.224026D+01 0.100D+00 0.268D-01 66 0.226605D+01 0.100D+00 -0.320D-01 67 0.222066D+01 0.100D+00 0.500D-01 68 0.220959D+01 0.100D+00 0.393D-01 69 0.163068D+01 0.100D+00 -0.873D-01 70 0.201522D+01 0.100D+00 -0.132D+00 71 0.216256D+01 0.100D+00 0.416D-01 72 0.217611D+01 0.100D+00 -0.953D-01 73 0.178185D+01 0.100D+00 0.727D-02 74 0.163235D+01 0.100D+00 0.794D-01 75 0.163180D+01 0.100D+00 0.906D-01 76 0.219499D+01 0.100D+00 0.670D-01 77 0.216638D+01 0.100D+00 0.137D+00 78 0.228039D+01 0.100D+00 -0.161D-01 79 0.220837D+01 0.100D+00 0.169D+00 80 0.205290D+01 0.100D+00 0.108D+00 81 0.237789D+01 0.100D+00 -0.117D-01 82 0.195521D+01 0.100D+00 0.365D-01 83 0.232125D+01 0.100D+00 -0.387D-01 84 0.207561D+01 0.100D+00 0.158D+00 85 0.158588D+01 0.100D+00 -0.132D-01 86 0.158841D+01 0.100D+00 -0.112D+00 87 0.156623D+01 0.100D+00 -0.533D-01 88 0.157302D+01 0.100D+00 -0.828D-01 89 0.157121D+01 0.100D+00 -0.133D+00 90 0.159675D+01 0.100D+00 -0.106D+00 91 0.157894D+01 0.100D+00 -0.129D+00 92 0.157006D+01 0.100D+00 -0.236D-01 93 0.157180D+01 0.100D+00 -0.148D+00 94 0.157636D+01 0.100D+00 0.457D-01 95 0.159185D+01 0.100D+00 -0.223D-01 96 0.158165D+01 0.100D+00 -0.127D+00 97 0.158398D+01 0.100D+00 -0.318D-01 98 0.159530D+01 0.100D+00 0.253D-01 99 0.159295D+01 0.100D+00 -0.213D+00 100 0.164632D+01 0.100D+00 -0.211D+00 101 0.159054D+01 0.100D+00 0.445D-01 102 0.157447D+01 0.100D+00 0.125D+00 103 0.162094D+01 0.100D+00 0.211D+00 104 0.221230D+01 0.100D+00 0.195D+00 105 0.160679D+01 0.100D+00 -0.119D+00 106 0.206236D+01 0.100D+00 -0.867D-01 107 0.214712D+01 0.100D+00 0.481D-01 108 0.222133D+01 0.100D+00 -0.468D-01 109 0.221248D+01 0.100D+00 0.133D+00 110 0.227884D+01 0.100D+00 -0.789D-01 111 0.210860D+01 0.100D+00 0.957D-01 112 0.165238D+01 0.100D+00 -0.184D-01 113 0.157860D+01 0.100D+00 -0.115D+00 114 0.158189D+01 0.100D+00 -0.102D+00 115 0.177193D+01 0.100D+00 -0.214D-01 116 0.222538D+01 0.100D+00 -0.233D-01 117 0.233047D+01 0.100D+00 -0.498D-01 118 0.214708D+01 0.100D+00 0.348D-01 119 0.199945D+01 0.100D+00 -0.454D-01 120 0.223106D+01 0.100D+00 -0.130D-01 121 0.206737D+01 0.100D+00 0.265D-02 122 0.237369D+01 0.100D+00 0.122D-04 123 0.232350D+01 0.100D+00 -0.139D-03 124 0.182459D+01 0.100D+00 0.477D-02 125 0.248971D+01 0.100D+00 0.448D-02 126 0.252923D+01 0.100D+00 0.322D-03 127 0.286361D+01 0.100D+00 -0.845D-02 128 0.283298D+01 0.100D+00 -0.879D-02 129 0.260179D+01 0.100D+00 -0.313D-01 130 0.252980D+01 0.100D+00 0.142D-02 131 0.289267D+01 0.100D+00 0.507D-02 132 0.300950D+01 0.100D+00 0.247D-03 133 0.291606D+01 0.100D+00 0.150D-02 134 0.286353D+01 0.100D+00 0.106D-02 135 0.185300D+01 0.100D+00 0.418D-02 136 0.255085D+01 0.100D+00 0.177D-02 137 0.286970D+01 0.100D+00 -0.999D-02 138 0.270151D+01 0.100D+00 0.847D-02 139 0.202223D+01 0.100D+00 0.165D-01 140 0.289000D+01 0.100D+00 -0.154D-02 141 0.231821D+01 0.100D+00 -0.520D-03 142 0.244098D+01 0.100D+00 -0.217D-01 143 0.301359D+01 0.100D+00 0.109D-01 144 0.226243D+01 0.100D+00 -0.358D-02 145 0.252581D+01 0.100D+00 0.120D-02 146 0.246226D+01 0.100D+00 -0.614D-03 147 0.216331D+01 0.100D+00 0.152D-02 148 0.229432D+01 0.100D+00 -0.848D-04 149 0.243421D+01 0.100D+00 -0.382D-03 150 0.225206D+01 0.100D+00 -0.142D-02 151 0.283667D+01 0.100D+00 0.124D-01 152 0.231850D+01 0.100D+00 -0.911D-04 153 0.222634D+01 0.100D+00 0.765D-04 154 0.244266D+01 0.100D+00 -0.137D-01 155 0.237971D+01 0.100D+00 0.140D-01 156 0.232588D+01 0.100D+00 0.272D-02 157 0.206419D+01 0.100D+00 0.497D-01 158 0.220372D+01 0.100D+00 0.109D-02 159 0.234585D+01 0.100D+00 -0.120D-03 160 0.275393D+01 0.100D+00 0.224D-03 161 0.272459D+01 0.100D+00 -0.765D-04 162 0.294914D+01 0.100D+00 -0.200D-01 163 0.232306D+01 0.100D+00 0.100D-02 164 0.160742D+01 0.100D+00 0.467D-02 165 0.257111D+01 0.100D+00 -0.506D-01 166 0.307935D+01 0.100D+00 -0.533D-01 167 0.260230D+01 0.100D+00 0.147D-01 168 0.255142D+01 0.100D+00 -0.344D-02 169 0.254328D+01 0.100D+00 0.505D-05 170 0.226364D+01 0.100D+00 -0.102D-03 171 0.242144D+01 0.100D+00 -0.105D-01 172 0.265952D+01 0.100D+00 0.452D-02 173 0.282694D+01 0.100D+00 -0.126D-02 174 0.292289D+01 0.100D+00 -0.302D-01 175 0.277642D+01 0.100D+00 0.106D-03 176 0.288043D+01 0.100D+00 -0.104D-01 177 0.238326D+01 0.100D+00 0.556D-02 178 0.245504D+01 0.100D+00 -0.442D-02 179 -0.130592D+01 0.100D+00 0.108D-03 180 -0.160070D+01 0.100D+00 0.182D-02 181 -0.128735D+01 0.100D+00 0.141D-01 182 -0.180402D+01 0.100D+00 0.508D-03 183 -0.128873D+01 0.100D+00 -0.721D-03 184 -0.281663D+00 0.100D+00 -0.598D-02 185 -0.274294D+01 0.100D+00 0.135D-02 186 0.335270D+00 0.100D+00 -0.406D-01 187 -0.134239D+01 0.100D+00 0.592D-03 188 -0.203147D+01 0.100D+00 0.725D-03 189 -0.116734D+01 0.100D+00 -0.223D-03 190 -0.239769D+01 0.100D+00 -0.761D-02 191 -0.492317D+00 0.100D+00 0.359D-03 192 0.104430D+01 0.100D+00 0.376D-02 193 -0.151572D+01 0.100D+00 -0.406D-03 194 0.306277D+01 0.100D+00 -0.645D-03 195 -0.161269D+01 0.100D+00 0.531D-02 196 0.337900D+00 0.100D+00 -0.810D-02 197 -0.464068D+00 0.100D+00 -0.907D-03 198 -0.119003D+01 0.100D+00 -0.670D-03 199 -0.251719D+01 0.100D+00 0.899D-02 200 -0.173265D+01 0.100D+00 0.156D-01 201 -0.135936D+01 0.100D+00 0.180D-02 202 -0.141273D+01 0.100D+00 0.885D-03 203 -0.239579D+01 0.100D+00 -0.296D-02 204 -0.130632D+01 0.100D+00 0.161D-02 205 -0.892999D+00 0.100D+00 0.207D-03 206 -0.187155D+01 0.100D+00 -0.586D-03 207 -0.132546D+01 0.100D+00 0.302D-02 208 -0.825237D+00 0.100D+00 -0.374D-03 209 -0.872194D+00 0.100D+00 0.569D-03 210 -0.131440D+01 0.100D+00 0.960D-04 211 -0.197055D+01 0.100D+00 -0.664D-02 212 0.215205D+01 0.100D+00 -0.939D-03 213 -0.156857D+01 0.100D+00 0.540D-03 214 -0.152110D+01 0.100D+00 0.375D-02 215 -0.129572D+01 0.100D+00 -0.243D-02 216 -0.266686D+01 0.100D+00 -0.373D-04 217 0.359583D-01 0.100D+00 -0.333D-03 218 -0.765342D+00 0.100D+00 0.445D-04 219 -0.550630D+00 0.100D+00 0.252D-02 220 -0.755418D-01 0.100D+00 -0.841D-03 221 -0.156552D+01 0.100D+00 -0.278D-01 222 -0.194303D+01 0.100D+00 -0.331D-01 223 -0.876608D+00 0.100D+00 -0.608D-03 224 -0.309787D+01 0.100D+00 -0.451D-01 225 0.599841D+00 0.100D+00 0.219D-02 226 -0.200678D+01 0.100D+00 0.189D-03 227 -0.131352D+01 0.100D+00 -0.325D-03 228 -0.126750D+01 0.100D+00 0.108D-02 229 -0.236307D+01 0.100D+00 -0.150D-01 230 0.371724D-01 0.100D+00 0.193D-02 231 -0.309706D+01 0.100D+00 -0.379D-02 232 0.266539D-02 0.100D+00 0.112D-01 233 0.947273D+00 0.100D+00 0.500D-02 234 -0.265572D+01 0.100D+00 -0.193D-02 235 -0.265500D+01 0.100D+00 -0.232D-02 Virtual-chain energies: EVDW= 9.872183E+13 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 5.976627E+05 WEIGHT= 2.736840D+00 (SC-p) EES= -6.338222E+03 WEIGHT= 6.833000D-02 (p-p) EVDWPP= 6.261113E+07 WEIGHT= 6.833000D-02 (p-p VDW) ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -9.819108E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.192753E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.939912E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -3.862015E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.212813E+03 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.131970E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.289407E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= 4.140027E+00 WEIGHT= 1.340510D+00 (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) EDFAD= 6.953188-310 (DFA distance energy) EDFAT= 1.976263-323 (DFA torsion energy) EDFAN= 8.487983-314 (DFA NCa energy) EDFAB= 6.953144-310 (DFA Beta energy) ETOT= 9.872183E+13 (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 MET 2 3.800 0.000 0.000 2.142 136.002 -74.824 THR 3 3.800 91.569 0.000 1.393 133.127 -91.713 PRO 4 3.800 124.430 60.803 1.345 104.541 -73.760 ALA 5 3.800 116.901 -77.159 0.743 142.650 -103.363 VAL 6 3.800 129.716 -131.530 1.410 144.914 -73.839 THR 7 3.800 128.357 -114.925 1.393 164.073 -16.138 THR 8 3.800 129.835 -160.763 1.393 162.318 -157.159 TYR 9 3.800 127.235 -135.724 2.484 149.072 19.210 LYS 10 3.800 126.600 -161.356 2.541 144.947 -76.913 LEU 11 3.800 93.431 -165.436 1.939 165.738 -116.395 VAL 12 3.800 115.463 24.732 1.410 172.432 -66.884 ILE 13 3.800 123.905 -149.741 1.776 167.078 -137.378 ASN 14 3.800 124.682 -118.441 1.684 164.068 -28.208 GLY 15 3.800 102.092 -164.284 0.000 180.000 180.000 LYS 16 3.800 93.527 -66.104 2.541 106.169 59.834 THR 17 3.800 93.495 -15.831 1.393 146.153 -86.844 LEU 18 3.800 125.763 86.924 1.939 164.422 175.484 LYS 19 3.800 124.124 -121.862 2.541 154.785 -92.401 GLY 20 3.800 130.657 -168.359 0.000 180.000 180.000 GLU 21 3.800 126.530 -86.320 2.254 115.865 19.360 THR 22 3.800 117.622 -11.873 1.393 165.585 -26.589 THR 23 3.800 136.243 -160.986 1.393 132.824 -68.184 THR 24 3.800 112.025 -163.173 1.393 139.858 -144.224 LYS 25 3.800 132.998 -165.843 2.541 172.666 -99.274 ALA 26 3.800 118.924 -131.275 0.743 129.627 -77.885 VAL 27 3.800 90.864 -102.869 1.410 144.718 -80.944 ASP 28 3.800 91.009 47.890 1.709 141.077 -137.269 ALA 29 3.800 89.738 42.053 0.743 123.948 -74.846 GLU 30 3.800 90.128 51.263 2.254 131.455 -51.165 THR 31 3.800 90.024 -37.285 1.393 139.470 -107.232 ALA 32 3.800 91.487 40.718 0.743 129.033 -75.943 GLU 33 3.800 90.467 42.632 2.254 162.529 -47.283 LYS 34 3.800 89.958 43.742 2.541 132.840 -49.973 ALA 35 3.800 90.057 44.304 0.743 127.560 -75.309 PHE 36 3.800 90.319 42.242 2.299 139.954 -112.904 LYS 37 3.800 91.206 44.231 2.541 136.348 123.303 GLN 38 3.800 90.622 43.547 2.240 133.263 -89.872 TYR 39 3.800 90.755 56.571 2.484 118.269 -87.153 ALA 40 3.800 91.404 48.679 0.743 126.264 -74.239 ASN 41 3.800 91.269 96.155 1.684 134.408 -152.800 ASP 42 3.800 94.327 49.190 1.709 157.788 2.060 ASN 43 3.800 91.131 112.023 1.684 156.108 -43.851 GLY 44 3.800 90.211 -30.263 0.000 180.000 180.000 VAL 45 3.800 92.873 -55.774 1.410 168.973 -31.549 ASP 46 3.800 126.755 11.962 1.709 133.101 -4.328 GLY 47 3.800 92.062 -126.930 0.000 180.000 180.000 VAL 48 3.800 118.165 -47.416 1.410 92.098 -89.698 TRP 49 3.800 123.021 -37.182 2.605 147.314 -111.327 THR 50 3.800 127.273 -177.994 1.393 176.434 -50.226 TYR 51 3.800 126.765 -176.112 2.484 149.101 -177.495 ASP 52 3.800 130.568 -168.018 1.709 146.186 34.368 ASP 53 3.800 120.814 -165.690 1.709 145.719 -114.980 ALA 54 3.800 94.674 -171.793 0.743 129.697 -75.259 THR 55 3.800 90.447 101.760 1.393 138.738 -72.622 LYS 56 3.800 90.636 -13.779 2.541 152.379 -135.394 THR 57 3.800 101.524 -75.106 1.393 161.972 2.130 PHE 58 3.800 127.505 -176.755 2.299 167.470 -177.449 THR 59 3.800 133.526 -164.352 1.393 159.077 0.153 VAL 60 3.800 123.019 -172.270 1.410 165.036 54.275 THR 61 3.800 114.560 -176.035 1.393 136.551 -152.162 GLU 62 3.800 127.830 -159.269 2.254 140.663 -152.120 D 63 3.800 118.452 -109.769 0.000 180.000 180.000 SUMSL return code: 4 # of energy evaluations: 572 # of energy evaluations/sec: 0.000 CG processor 0 is finishing work. Total wall clock time 3.48828125000000 sec