=== CORAL05 started at 01-Apr-2013 12:51:05 Computation mode ....................................... : User Project identificator .................................. : CLcE4b Project decsription .................................... : CORAL: cE1R43???.pdb 0.5mg Random sequence initialized from ....................... : 125105 File name with objects info ............................ : cE1b.con Coordinates of the 1-st subunit evaluated from ......... : cE1R2-79.pdb 357 atoms read, center at -36.45 -16.98 -83.95 Coordinates of the 2-nd subunit evaluated from ......... : cE1R2+95.pdb 7928 atoms read, center at 20.37 -20.31 -42.48 Subunit was fixed Number of backbone atoms generated ..................... : 1056 Averaged formfactors of DRs used DR formfactor multiplier ............................... : 1.000 Point symmetry of the particle ......................... : P1 Number of equivalent positions ......................... : 1 Cross penalty .......................................... : 3.424e-2 Cross penalty weight ................................... : 100.0 Shift penalty .......................................... : 1.740 Shift penalty weight ................................... : 1.000 Total number of scattering curves ...................... : 1 1-st construct, the first and the last residues: 1 and 1056 File name, 1-st experimental data ...................... : saxsess4.dat Number of experimental points found .................... : 468 Number of points reduced to ............................ : 201 Experimental radius of gyration ........................ : 40.75 Number of points in the Guinier Plot ................... : 15 Maximum s-vector in master grid ........................ : 0.2977 Number of points in partial ampliudes .................. : 101 Maximum order of harmonics ............................. : 14 Total penalty .......................................... : 5.164 1-st curve: NEXP reduced to ........................................ : 200 Theoretical points from 5 to 101 used The best chi values: 1.74081 Initial fVal ........................................... : 8.195 Spatial step in angstroems ............................. : 5.000 Angular step in degrees ................................ : 20.00 Initial annealing temperature .......................... : 10.00 Annealing schedule factor .............................. : 0.9000 Max # of iterations at each T .......................... : 10000 Max # of successes at each T ........................... : 1000 Min # of successes to continue ......................... : 100 Max # of annealing steps ............................... : 100 ==== Simulated annealing procedure started ==== j: 1 T: 0.100E+02 Suc: 1000 Eva: 1056 CPU: 0.252E+02 F: 2.7685 Pen: 1.7289 The best chi values: 1.01962 j: 2 T: 0.900E+01 Suc: 1000 Eva: 2113 CPU: 0.505E+02 F: 2.6857 Pen: 1.7583 The best chi values: 0.96302 j: 3 T: 0.810E+01 Suc: 1000 Eva: 3189 CPU: 0.761E+02 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 4 T: 0.729E+01 Suc: 1000 Eva: 4296 CPU: 0.102E+03 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 5 T: 0.656E+01 Suc: 1000 Eva: 5394 CPU: 0.128E+03 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 6 T: 0.590E+01 Suc: 1000 Eva: 6470 CPU: 0.154E+03 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 7 T: 0.531E+01 Suc: 1000 Eva: 7585 CPU: 0.181E+03 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 8 T: 0.478E+01 Suc: 1000 Eva: 8713 CPU: 0.208E+03 F: 2.5622 Pen: 1.6978 The best chi values: 0.92971 j: 9 T: 0.430E+01 Suc: 1000 Eva: 9915 CPU: 0.236E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 10 T: 0.387E+01 Suc: 1000 Eva: 11133 CPU: 0.283E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 11 T: 0.349E+01 Suc: 1000 Eva: 12286 CPU: 0.330E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 12 T: 0.314E+01 Suc: 1000 Eva: 13416 CPU: 0.376E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 13 T: 0.282E+01 Suc: 1000 Eva: 14681 CPU: 0.428E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 14 T: 0.254E+01 Suc: 1000 Eva: 15866 CPU: 0.477E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 15 T: 0.229E+01 Suc: 1000 Eva: 17023 CPU: 0.525E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 16 T: 0.206E+01 Suc: 1000 Eva: 18242 CPU: 0.576E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 17 T: 0.185E+01 Suc: 1000 Eva: 19396 CPU: 0.623E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 18 T: 0.167E+01 Suc: 1000 Eva: 20726 CPU: 0.678E+03 F: 2.5608 Pen: 1.6939 The best chi values: 0.93109 j: 19 T: 0.150E+01 Suc: 1000 Eva: 22035 CPU: 0.732E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 20 T: 0.135E+01 Suc: 1000 Eva: 23342 CPU: 0.786E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 21 T: 0.122E+01 Suc: 1000 Eva: 24739 CPU: 0.842E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 22 T: 0.109E+01 Suc: 1000 Eva: 26104 CPU: 0.894E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 23 T: 0.985E+00 Suc: 1000 Eva: 27517 CPU: 0.934E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 24 T: 0.886E+00 Suc: 1000 Eva: 29054 CPU: 0.979E+03 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 25 T: 0.798E+00 Suc: 1000 Eva: 30719 CPU: 0.102E+04 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 26 T: 0.718E+00 Suc: 1000 Eva: 32765 CPU: 0.107E+04 F: 2.5329 Pen: 1.6955 The best chi values: 0.91507 j: 27 T: 0.646E+00 Suc: 1000 Eva: 34637 CPU: 0.111E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 28 T: 0.581E+00 Suc: 1000 Eva: 36515 CPU: 0.116E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 29 T: 0.523E+00 Suc: 1000 Eva: 38974 CPU: 0.122E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 30 T: 0.471E+00 Suc: 1000 Eva: 41000 CPU: 0.127E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 31 T: 0.424E+00 Suc: 1000 Eva: 42819 CPU: 0.131E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 32 T: 0.382E+00 Suc: 1000 Eva: 44939 CPU: 0.136E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 33 T: 0.343E+00 Suc: 1000 Eva: 46660 CPU: 0.140E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 34 T: 0.309E+00 Suc: 1000 Eva: 48600 CPU: 0.145E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 35 T: 0.278E+00 Suc: 1000 Eva: 51206 CPU: 0.151E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 36 T: 0.250E+00 Suc: 1000 Eva: 53268 CPU: 0.156E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 37 T: 0.225E+00 Suc: 1000 Eva: 55489 CPU: 0.162E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 38 T: 0.203E+00 Suc: 1000 Eva: 58564 CPU: 0.169E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 39 T: 0.182E+00 Suc: 1000 Eva: 62022 CPU: 0.177E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 40 T: 0.164E+00 Suc: 1000 Eva: 65923 CPU: 0.186E+04 F: 2.5284 Pen: 1.6920 The best chi values: 0.91455 j: 41 T: 0.148E+00 Suc: 1000 Eva: 69475 CPU: 0.195E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 42 T: 0.133E+00 Suc: 1000 Eva: 74616 CPU: 0.207E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 43 T: 0.120E+00 Suc: 1000 Eva: 78902 CPU: 0.217E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 44 T: 0.108E+00 Suc: 1000 Eva: 82801 CPU: 0.227E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 45 T: 0.970E-01 Suc: 1000 Eva: 88402 CPU: 0.240E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 46 T: 0.873E-01 Suc: 1000 Eva: 93451 CPU: 0.252E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 47 T: 0.786E-01 Suc: 1000 Eva: 99017 CPU: 0.265E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 48 T: 0.707E-01 Suc: 1000 Eva: 106198 CPU: 0.282E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 49 T: 0.636E-01 Suc: 1000 Eva: 114783 CPU: 0.303E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 50 T: 0.573E-01 Suc: 1000 Eva: 124418 CPU: 0.326E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 51 T: 0.515E-01 Suc: 1000 Eva: 133248 CPU: 0.348E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 52 T: 0.464E-01 Suc: 1000 Eva: 142147 CPU: 0.369E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 53 T: 0.417E-01 Suc: 1000 Eva: 150585 CPU: 0.389E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 54 T: 0.376E-01 Suc: 1000 Eva: 158781 CPU: 0.408E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 55 T: 0.338E-01 Suc: 1000 Eva: 166423 CPU: 0.426E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 56 T: 0.304E-01 Suc: 942 Eva: 176423 CPU: 0.450E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 57 T: 0.274E-01 Suc: 1000 Eva: 184638 CPU: 0.469E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 58 T: 0.247E-01 Suc: 1000 Eva: 194492 CPU: 0.493E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 59 T: 0.222E-01 Suc: 574 Eva: 204492 CPU: 0.516E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 60 T: 0.200E-01 Suc: 760 Eva: 214492 CPU: 0.540E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 61 T: 0.180E-01 Suc: 506 Eva: 224492 CPU: 0.563E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 62 T: 0.162E-01 Suc: 488 Eva: 234492 CPU: 0.587E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 63 T: 0.146E-01 Suc: 513 Eva: 244492 CPU: 0.611E+04 F: 2.5147 Pen: 1.6924 The best chi values: 0.90680 j: 64 T: 0.131E-01 Suc: 466 Eva: 254492 CPU: 0.634E+04 F: 2.5090 Pen: 1.6919 The best chi values: 0.90390 j: 65 T: 0.118E-01 Suc: 293 Eva: 264492 CPU: 0.658E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 66 T: 0.106E-01 Suc: 644 Eva: 274492 CPU: 0.682E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 67 T: 0.955E-02 Suc: 702 Eva: 284492 CPU: 0.705E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 68 T: 0.860E-02 Suc: 553 Eva: 294492 CPU: 0.729E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 69 T: 0.774E-02 Suc: 449 Eva: 304492 CPU: 0.752E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 70 T: 0.696E-02 Suc: 491 Eva: 314492 CPU: 0.776E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 71 T: 0.627E-02 Suc: 372 Eva: 324492 CPU: 0.800E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 72 T: 0.564E-02 Suc: 379 Eva: 334492 CPU: 0.823E+04 F: 2.5021 Pen: 1.6940 The best chi values: 0.89892 j: 73 T: 0.508E-02 Suc: 312 Eva: 344492 CPU: 0.847E+04 F: 2.5012 Pen: 1.6937 The best chi values: 0.89865 j: 74 T: 0.457E-02 Suc: 281 Eva: 354492 CPU: 0.871E+04 F: 2.5012 Pen: 1.6937 The best chi values: 0.89865 j: 75 T: 0.411E-02 Suc: 163 Eva: 364492 CPU: 0.896E+04 F: 2.5012 Pen: 1.6937 The best chi values: 0.89865 j: 76 T: 0.370E-02 Suc: 194 Eva: 374492 CPU: 0.919E+04 F: 2.5009 Pen: 1.6930 The best chi values: 0.89886 j: 77 T: 0.333E-02 Suc: 116 Eva: 384492 CPU: 0.943E+04 F: 2.4972 Pen: 1.6947 The best chi values: 0.89580 j: 78 T: 0.300E-02 Suc: 55 Eva: 394492 CPU: 0.969E+04 F: 2.4972 Pen: 1.6947 The best chi values: 0.89580