=== CORAL05 started at 05-Mar-2013 17:34:55 Computation mode ....................................... : User Project identificator .................................. : CL-9t1 Project decsription .................................... : CORAL: aE1t??.pdb pH9 0.5mg Random sequence initialized from ....................... : 173455 File name with objects info ............................ : aE1t.con Coordinates of the 1-st subunit evaluated from ......... : aE1t79.pdb 357 atoms read, center at 21.60 6.66 28.82 Coordinates of the 2-nd subunit evaluated from ......... : aE1t95.pdb 6561 atoms read, center at 24.80 -33.98 26.56 Subunit was fixed Number of backbone atoms generated ..................... : 888 Averaged formfactors of DRs used DR formfactor multiplier ............................... : 1.000 Point symmetry of the particle ......................... : P1 Number of equivalent positions ......................... : 1 Cross penalty .......................................... : 3.382e-3 Cross penalty weight ................................... : 100.0 Shift penalty .......................................... : 1.704 Shift penalty weight ................................... : 1.000 Total number of scattering curves ...................... : 1 1-st construct, the first and the last residues: 1 and 888 File name, 1-st experimental data ...................... : saxs9.dat Number of experimental points found .................... : 467 Number of points reduced to ............................ : 201 Experimental radius of gyration ........................ : 33.70 Number of points in the Guinier Plot ................... : 21 Maximum s-vector in master grid ........................ : 0.2960 Number of points in partial ampliudes .................. : 101 Maximum order of harmonics ............................. : 14 Total penalty .......................................... : 2.042 1-st curve: NEXP reduced to ........................................ : 200 Theoretical points from 4 to 101 used The best chi values: 1.58541 Initial fVal ........................................... : 4.556 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: 1062 CPU: 0.195E+02 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 2 T: 0.900E+01 Suc: 1000 Eva: 2133 CPU: 0.391E+02 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 3 T: 0.810E+01 Suc: 1000 Eva: 3206 CPU: 0.590E+02 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 4 T: 0.729E+01 Suc: 1000 Eva: 4288 CPU: 0.789E+02 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 5 T: 0.656E+01 Suc: 1000 Eva: 5414 CPU: 0.996E+02 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 6 T: 0.590E+01 Suc: 1000 Eva: 6548 CPU: 0.120E+03 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 7 T: 0.531E+01 Suc: 1000 Eva: 7662 CPU: 0.141E+03 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 8 T: 0.478E+01 Suc: 1000 Eva: 8773 CPU: 0.162E+03 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 9 T: 0.430E+01 Suc: 1000 Eva: 9936 CPU: 0.183E+03 F: 2.9629 Pen: 1.7456 The best chi values: 1.10335 j: 10 T: 0.387E+01 Suc: 1000 Eva: 11136 CPU: 0.205E+03 F: 2.9178 Pen: 1.7428 The best chi values: 1.08397 j: 11 T: 0.349E+01 Suc: 1000 Eva: 12473 CPU: 0.230E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 12 T: 0.314E+01 Suc: 1000 Eva: 13695 CPU: 0.252E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 13 T: 0.282E+01 Suc: 1000 Eva: 15015 CPU: 0.277E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 14 T: 0.254E+01 Suc: 1000 Eva: 16343 CPU: 0.301E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 15 T: 0.229E+01 Suc: 1000 Eva: 17648 CPU: 0.325E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 16 T: 0.206E+01 Suc: 1000 Eva: 18979 CPU: 0.349E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 17 T: 0.185E+01 Suc: 1000 Eva: 20397 CPU: 0.375E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 18 T: 0.167E+01 Suc: 1000 Eva: 21803 CPU: 0.402E+03 F: 2.8630 Pen: 1.7816 The best chi values: 1.03987 j: 19 T: 0.150E+01 Suc: 1000 Eva: 23405 CPU: 0.431E+03 F: 2.8292 Pen: 1.7345 The best chi values: 1.04631 j: 20 T: 0.135E+01 Suc: 1000 Eva: 24714 CPU: 0.455E+03 F: 2.7990 Pen: 1.7211 The best chi values: 1.03823 j: 21 T: 0.122E+01 Suc: 1000 Eva: 26148 CPU: 0.482E+03 F: 2.7990 Pen: 1.7211 The best chi values: 1.03823 j: 22 T: 0.109E+01 Suc: 1000 Eva: 27507 CPU: 0.507E+03 F: 2.7990 Pen: 1.7211 The best chi values: 1.03823 j: 23 T: 0.985E+00 Suc: 1000 Eva: 29143 CPU: 0.537E+03 F: 2.7887 Pen: 1.7182 The best chi values: 1.03468 j: 24 T: 0.886E+00 Suc: 1000 Eva: 31183 CPU: 0.575E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 25 T: 0.798E+00 Suc: 1000 Eva: 33183 CPU: 0.612E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 26 T: 0.718E+00 Suc: 1000 Eva: 34782 CPU: 0.641E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 27 T: 0.646E+00 Suc: 1000 Eva: 36489 CPU: 0.672E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 28 T: 0.581E+00 Suc: 1000 Eva: 38776 CPU: 0.714E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 29 T: 0.523E+00 Suc: 1000 Eva: 40891 CPU: 0.753E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 30 T: 0.471E+00 Suc: 1000 Eva: 43529 CPU: 0.802E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 31 T: 0.424E+00 Suc: 1000 Eva: 45903 CPU: 0.845E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 32 T: 0.382E+00 Suc: 1000 Eva: 48350 CPU: 0.889E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 33 T: 0.343E+00 Suc: 1000 Eva: 50805 CPU: 0.934E+03 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 34 T: 0.309E+00 Suc: 1000 Eva: 54512 CPU: 0.100E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 35 T: 0.278E+00 Suc: 1000 Eva: 58134 CPU: 0.107E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 36 T: 0.250E+00 Suc: 1000 Eva: 61081 CPU: 0.112E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 37 T: 0.225E+00 Suc: 1000 Eva: 65005 CPU: 0.119E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 38 T: 0.203E+00 Suc: 1000 Eva: 68062 CPU: 0.125E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 39 T: 0.182E+00 Suc: 1000 Eva: 71240 CPU: 0.131E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 40 T: 0.164E+00 Suc: 1000 Eva: 77362 CPU: 0.142E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 41 T: 0.148E+00 Suc: 1000 Eva: 83102 CPU: 0.153E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 42 T: 0.133E+00 Suc: 1000 Eva: 88044 CPU: 0.162E+04 F: 2.7774 Pen: 1.7208 The best chi values: 1.02795 j: 43 T: 0.120E+00 Suc: 1000 Eva: 92249 CPU: 0.169E+04 F: 2.7772 Pen: 1.7217 The best chi values: 1.02735 j: 44 T: 0.108E+00 Suc: 1000 Eva: 96523 CPU: 0.177E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 45 T: 0.970E-01 Suc: 1000 Eva: 101052 CPU: 0.185E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 46 T: 0.873E-01 Suc: 1000 Eva: 107529 CPU: 0.197E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 47 T: 0.786E-01 Suc: 1000 Eva: 113848 CPU: 0.209E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 48 T: 0.707E-01 Suc: 1000 Eva: 118619 CPU: 0.217E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 49 T: 0.636E-01 Suc: 1000 Eva: 123045 CPU: 0.225E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 50 T: 0.573E-01 Suc: 1000 Eva: 128745 CPU: 0.235E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 51 T: 0.515E-01 Suc: 1000 Eva: 134873 CPU: 0.247E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 52 T: 0.464E-01 Suc: 1000 Eva: 140673 CPU: 0.257E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 53 T: 0.417E-01 Suc: 1000 Eva: 146759 CPU: 0.268E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 54 T: 0.376E-01 Suc: 1000 Eva: 156076 CPU: 0.285E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 55 T: 0.338E-01 Suc: 1000 Eva: 164911 CPU: 0.301E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 56 T: 0.304E-01 Suc: 1000 Eva: 173264 CPU: 0.316E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 57 T: 0.274E-01 Suc: 1000 Eva: 182424 CPU: 0.332E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 58 T: 0.247E-01 Suc: 867 Eva: 192424 CPU: 0.350E+04 F: 2.7740 Pen: 1.7234 The best chi values: 1.02499 j: 59 T: 0.222E-01 Suc: 1000 Eva: 200990 CPU: 0.366E+04 F: 2.7735 Pen: 1.7278 The best chi values: 1.02262 j: 60 T: 0.200E-01 Suc: 1000 Eva: 209353 CPU: 0.381E+04 F: 2.7735 Pen: 1.7278 The best chi values: 1.02262 j: 61 T: 0.180E-01 Suc: 1000 Eva: 215895 CPU: 0.392E+04 F: 2.7735 Pen: 1.7278 The best chi values: 1.02262 j: 62 T: 0.162E-01 Suc: 471 Eva: 225895 CPU: 0.411E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 63 T: 0.146E-01 Suc: 962 Eva: 235895 CPU: 0.429E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 64 T: 0.131E-01 Suc: 1000 Eva: 244170 CPU: 0.443E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 65 T: 0.118E-01 Suc: 631 Eva: 254170 CPU: 0.461E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 66 T: 0.106E-01 Suc: 667 Eva: 264170 CPU: 0.479E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 67 T: 0.955E-02 Suc: 254 Eva: 274170 CPU: 0.497E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 68 T: 0.860E-02 Suc: 985 Eva: 284170 CPU: 0.515E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 69 T: 0.774E-02 Suc: 704 Eva: 294170 CPU: 0.533E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 70 T: 0.696E-02 Suc: 764 Eva: 304170 CPU: 0.551E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 71 T: 0.627E-02 Suc: 431 Eva: 314170 CPU: 0.569E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 72 T: 0.564E-02 Suc: 465 Eva: 324170 CPU: 0.587E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 73 T: 0.508E-02 Suc: 798 Eva: 334170 CPU: 0.606E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 74 T: 0.457E-02 Suc: 627 Eva: 344170 CPU: 0.624E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 75 T: 0.411E-02 Suc: 571 Eva: 354170 CPU: 0.642E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 76 T: 0.370E-02 Suc: 193 Eva: 364170 CPU: 0.660E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 77 T: 0.333E-02 Suc: 580 Eva: 374170 CPU: 0.678E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 78 T: 0.300E-02 Suc: 451 Eva: 384170 CPU: 0.696E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 79 T: 0.270E-02 Suc: 407 Eva: 394170 CPU: 0.714E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 80 T: 0.243E-02 Suc: 515 Eva: 404170 CPU: 0.732E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 81 T: 0.218E-02 Suc: 472 Eva: 414170 CPU: 0.750E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 82 T: 0.197E-02 Suc: 244 Eva: 424170 CPU: 0.768E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 83 T: 0.177E-02 Suc: 379 Eva: 434170 CPU: 0.786E+04 F: 2.7702 Pen: 1.7244 The best chi values: 1.02265 j: 84 T: 0.159E-02 Suc: 285 Eva: 444170 CPU: 0.804E+04 F: 2.7691 Pen: 1.7279 The best chi values: 1.02038 j: 85 T: 0.143E-02 Suc: 148 Eva: 454170 CPU: 0.822E+04 F: 2.7691 Pen: 1.7279 The best chi values: 1.02038 j: 86 T: 0.129E-02 Suc: 169 Eva: 464170 CPU: 0.840E+04 F: 2.7665 Pen: 1.7293 The best chi values: 1.01844 j: 87 T: 0.116E-02 Suc: 81 Eva: 474170 CPU: 0.858E+04 F: 2.7665 Pen: 1.7293 The best chi values: 1.01844 ===== CORAL05 finished at 05-Mar-2013 19:58:12