=== CORAL05 started at 16-Feb-2017 13:59:53 Computation mode ....................................... : User Project identifier ..................................... : run10 Project decsription .................................... : run10 Random sequence initialized from ....................... : 135957 File name with objects info ............................ : start.con Coordinates of the 1-st subunit evaluated from ......... : a1.pdb 519 atoms read, center at 20.89 -30.22 24.93 Subunit was fixed Coordinates of the 2-nd subunit evaluated from ......... : b1.pdb 510 atoms read, center at 13.88 -16.16 24.80 Subunit was fixed Coordinates of the 3-rd subunit evaluated from ......... : a2.pdb 519 atoms read, center at 44.83 -17.20 24.93 Subunit was fixed Coordinates of the 4-th subunit evaluated from ......... : b2.pdb 510 atoms read, center at 36.15 -30.30 24.80 Subunit was fixed Coordinates of the 5-th subunit evaluated from ......... : a3.pdb 519 atoms read, center at 21.58 -2.98 24.93 Subunit was fixed Coordinates of the 6-th subunit evaluated from ......... : b3.pdb 510 atoms read, center at 37.26 -3.94 24.80 Subunit was fixed Number of backbone atoms generated ..................... : 552 Averaged formfactors of DRs used DR formfactor multiplier ............................... : 1.000 Point symmetry of the particle ......................... : P1 Number of equivalent positions ......................... : 1 Cross penalty .......................................... : 0.2117 Cross penalty weight ................................... : 100.0 Shift penalty .......................................... : 1.591 Shift penalty weight ................................... : 1.000 Total number of scattering curves ...................... : 1 *** Accounting for constant background *** 1-st construct, the first and the last residues: 1 and 552 File name, 1-st experimental data ...................... : tim.dat Number of experimental points found .................... : 1038 Angular units multiplied by ............................ : 0.1000 Experimental radius of gyration ........................ : 26.76 Number of points in the Guinier Plot ................... : 157 Maximum s-vector in master grid ........................ : 0.4939 Number of points in partial amplitudes ................. : 101 Maximum order of harmonics ............................. : 14 Total penalty .......................................... : 22.76 1-st curve: NEXP reduced to ........................................ : 1037 Theoretical points from 2 to 101 used The best Chi^2 values: 8.61178 Initial fVal ........................................... : 31.37 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: 1219 CPU: 0.176E+02 F: 9.7255 Pen: 7.1083 The best Chi^2 values: 2.61725 j: 2 T: 0.900E+01 Suc: 1000 Eva: 2450 CPU: 0.355E+02 F: 8.1711 Pen: 5.9500 The best Chi^2 values: 2.22114 j: 3 T: 0.810E+01 Suc: 1000 Eva: 3680 CPU: 0.531E+02 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 4 T: 0.729E+01 Suc: 1000 Eva: 4984 CPU: 0.715E+02 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 5 T: 0.656E+01 Suc: 1000 Eva: 6287 CPU: 0.904E+02 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 6 T: 0.590E+01 Suc: 1000 Eva: 7636 CPU: 0.110E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 7 T: 0.531E+01 Suc: 1000 Eva: 9082 CPU: 0.131E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 8 T: 0.478E+01 Suc: 1000 Eva: 10518 CPU: 0.151E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 9 T: 0.430E+01 Suc: 1000 Eva: 12059 CPU: 0.173E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 10 T: 0.387E+01 Suc: 1000 Eva: 13660 CPU: 0.196E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 11 T: 0.349E+01 Suc: 1000 Eva: 15344 CPU: 0.221E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 12 T: 0.314E+01 Suc: 1000 Eva: 17022 CPU: 0.244E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 13 T: 0.282E+01 Suc: 1000 Eva: 18807 CPU: 0.270E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 14 T: 0.254E+01 Suc: 1000 Eva: 20584 CPU: 0.295E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 15 T: 0.229E+01 Suc: 1000 Eva: 22580 CPU: 0.324E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 16 T: 0.206E+01 Suc: 1000 Eva: 24693 CPU: 0.354E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 17 T: 0.185E+01 Suc: 1000 Eva: 26997 CPU: 0.387E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 18 T: 0.167E+01 Suc: 1000 Eva: 29453 CPU: 0.422E+03 F: 4.5368 Pen: 2.7110 The best Chi^2 values: 1.82583 j: 19 T: 0.150E+01 Suc: 1000 Eva: 32358 CPU: 0.464E+03 F: 3.9116 Pen: 2.1225 The best Chi^2 values: 1.78910 j: 20 T: 0.135E+01 Suc: 1000 Eva: 35153 CPU: 0.503E+03 F: 3.9116 Pen: 2.1225 The best Chi^2 values: 1.78910 j: 21 T: 0.122E+01 Suc: 1000 Eva: 38445 CPU: 0.550E+03 F: 3.9116 Pen: 2.1225 The best Chi^2 values: 1.78910 j: 22 T: 0.109E+01 Suc: 1000 Eva: 41869 CPU: 0.599E+03 F: 3.9116 Pen: 2.1225 The best Chi^2 values: 1.78910 j: 23 T: 0.985E+00 Suc: 1000 Eva: 45633 CPU: 0.654E+03 F: 3.9116 Pen: 2.1225 The best Chi^2 values: 1.78910 j: 24 T: 0.886E+00 Suc: 1000 Eva: 50190 CPU: 0.720E+03 F: 3.7656 Pen: 2.1535 The best Chi^2 values: 1.61205 j: 25 T: 0.798E+00 Suc: 1000 Eva: 55089 CPU: 0.790E+03 F: 3.7656 Pen: 2.1535 The best Chi^2 values: 1.61205 j: 26 T: 0.718E+00 Suc: 1000 Eva: 60619 CPU: 0.868E+03 F: 3.4324 Pen: 2.0958 The best Chi^2 values: 1.33658 j: 27 T: 0.646E+00 Suc: 1000 Eva: 66428 CPU: 0.950E+03 F: 3.2020 Pen: 2.2235 The best Chi^2 values: 0.97848 j: 28 T: 0.581E+00 Suc: 1000 Eva: 73473 CPU: 0.105E+04 F: 3.2020 Pen: 2.2235 The best Chi^2 values: 0.97848 j: 29 T: 0.523E+00 Suc: 1000 Eva: 81113 CPU: 0.116E+04 F: 3.2020 Pen: 2.2235 The best Chi^2 values: 0.97848 j: 30 T: 0.471E+00 Suc: 1000 Eva: 90583 CPU: 0.130E+04 F: 3.2020 Pen: 2.2235 The best Chi^2 values: 0.97848 j: 31 T: 0.424E+00 Suc: 978 Eva: 100583 CPU: 0.144E+04 F: 3.1153 Pen: 1.8627 The best Chi^2 values: 1.25264 j: 32 T: 0.382E+00 Suc: 889 Eva: 110583 CPU: 0.158E+04 F: 2.6250 Pen: 1.7219 The best Chi^2 values: 0.90307 j: 33 T: 0.343E+00 Suc: 711 Eva: 120583 CPU: 0.172E+04 F: 2.6250 Pen: 1.7219 The best Chi^2 values: 0.90307 j: 34 T: 0.309E+00 Suc: 667 Eva: 130583 CPU: 0.187E+04 F: 2.6250 Pen: 1.7219 The best Chi^2 values: 0.90307 j: 35 T: 0.278E+00 Suc: 606 Eva: 140583 CPU: 0.201E+04 F: 2.6250 Pen: 1.7219 The best Chi^2 values: 0.90307 j: 36 T: 0.250E+00 Suc: 528 Eva: 150583 CPU: 0.215E+04 F: 2.6250 Pen: 1.7219 The best Chi^2 values: 0.90307 j: 37 T: 0.225E+00 Suc: 429 Eva: 160583 CPU: 0.229E+04 F: 2.5348 Pen: 1.8327 The best Chi^2 values: 0.70210 j: 38 T: 0.203E+00 Suc: 313 Eva: 170583 CPU: 0.244E+04 F: 2.5348 Pen: 1.8327 The best Chi^2 values: 0.70210 j: 39 T: 0.182E+00 Suc: 254 Eva: 180583 CPU: 0.258E+04 F: 2.4330 Pen: 1.6943 The best Chi^2 values: 0.73863 j: 40 T: 0.164E+00 Suc: 341 Eva: 190583 CPU: 0.272E+04 F: 2.4330 Pen: 1.6943 The best Chi^2 values: 0.73863 j: 41 T: 0.148E+00 Suc: 267 Eva: 200583 CPU: 0.287E+04 F: 2.4330 Pen: 1.6943 The best Chi^2 values: 0.73863 j: 42 T: 0.133E+00 Suc: 157 Eva: 210583 CPU: 0.301E+04 F: 2.4330 Pen: 1.6943 The best Chi^2 values: 0.73863 j: 43 T: 0.120E+00 Suc: 222 Eva: 220583 CPU: 0.315E+04 F: 2.4292 Pen: 1.6708 The best Chi^2 values: 0.75832 j: 44 T: 0.108E+00 Suc: 167 Eva: 230583 CPU: 0.329E+04 F: 2.3991 Pen: 1.8131 The best Chi^2 values: 0.58600 j: 45 T: 0.970E-01 Suc: 177 Eva: 240583 CPU: 0.344E+04 F: 2.2759 Pen: 1.6570 The best Chi^2 values: 0.61896 j: 46 T: 0.873E-01 Suc: 148 Eva: 250583 CPU: 0.358E+04 F: 2.2759 Pen: 1.6570 The best Chi^2 values: 0.61896 j: 47 T: 0.786E-01 Suc: 108 Eva: 260583 CPU: 0.372E+04 F: 2.2759 Pen: 1.6570 The best Chi^2 values: 0.61896 j: 48 T: 0.707E-01 Suc: 101 Eva: 270583 CPU: 0.386E+04 F: 2.2759 Pen: 1.6570 The best Chi^2 values: 0.61896 j: 49 T: 0.636E-01 Suc: 69 Eva: 280583 CPU: 0.401E+04 F: 2.2658 Pen: 1.6909 The best Chi^2 values: 0.57495 ===== CORAL05 finished at 16-Feb-2017 15:07:04