=== GASBOR 2.3i (r9684) started on 14-Dec-2017 19:27:52 Computation mode ....................................... : Expert Project identifier ..................................... : Syn2 Project description: ................................... : Syn GASBOR Initialized random seed as ..................... : 6940341451906620771 GNOM file name ......................................... : 64_FRP.8-109_nolo_high_angle.out Data set title Maximum diameter of the particle ....................... : 10.50 Radius of gyration ..................................... : 2.909 Number of GNOM data points ............................. : 1385 Angular units multiplied by ............................ : 0.1000 Maximum diameter divided by ............................ : 0.1000 Maximum s value [1/angstrom] ........................... : 0.3869 Number of Shannon channels ............................. : 12.93 Reduced s maximum ...................................... : 0.3866 Reduced number of Shannon channels ..................... : 12.92 Number of knots in the curve to fit .................... : 42 Point symmetry of the particle ......................... : P2 Number of equivalent positions ......................... : 2 Total number of residues ............................... : 204 Packing radius of dummy atoms .......................... : 1.900 Number of dummy waters ................................ : 145 Excluded volume per residue ............................ : 28.73 Radius of the search volume ............................ : 52.50 Histogram penalty weight ............................... : 1.000E-04 Bond length penalty weight ............................. : 1.000E-02 Discontiguity penalty weight ........................... : 1.000E-02 Peripheral penalty weight .............................. : 1.000 Expected particle anisometry ........................... : Unknown Contrast of the hydration layer ........................ : 3.000E-02 Sequence file name ..................................... : syn.seq Histogram penalty value ................................ : 31.68 Bond length penalty value .............................. : 0.4325 Initial DRM # of graphs ................................ : 172 Discontiguity value .................................. : 3.526 Peripheral penalty value ............................... : 0.2545 Weight: 0-2 = s^2, 3-5 = s, 6 = log .................... : 2 *** Accounting for constant background *** Initial scale factor ................................... : 1.510E-09 Constant background subtracted ......................... : 5.974E-05 Initial R^2 factor ..................................... : 0.4628 Initial R factor ..................................... : 0.6803 Initial penalty ........................................ : 0.2973 Initial fVal ........................................... : 0.7601 R-factor fixing threshold .............................. : 0.0 Fixing threshold for PenCha ............................ : 0.0 Fixing threshold for PenLen ............................ : 0.0 Initial annealing temperature .......................... : 1.000E-03 Annealing schedule factor .............................. : 0.9000 # of independent atoms to modify ....................... : 1 Max # of iterations at each T .......................... : 50000 Max # of successes at each T ........................... : 5000 Min # of successes to continue ......................... : 50 Max # of annealing steps ............................... : 500 ==== Simulated annealing procedure started ==== j: 1 T: 0.100E-02 Suc: 5000 Eva: 7913 CPU: 0.191E+01 SqF: 0.3483 Rf: 0.18996 His: 37.41 Bnd: 0.881 Dis:0.1591 Per :0.0711 j: 2 T: 0.900E-03 Suc: 5000 Eva: 15962 CPU: 0.386E+01 SqF: 0.3269 Rf: 0.19983 His: 41.28 Bnd: 0.747 Dis:0.2183 Per :0.0656 j: 3 T: 0.810E-03 Suc: 5000 Eva: 24616 CPU: 0.595E+01 SqF: 0.3073 Rf: 0.16106 His: 28.33 Bnd: 0.636 Dis:0.1476 Per :0.0882 j: 4 T: 0.729E-03 Suc: 5000 Eva: 33535 CPU: 0.811E+01 SqF: 0.2871 Rf: 0.15871 His: 35.69 Bnd: 0.754 Dis:0.2183 Per :0.0827 j: 5 T: 0.656E-03 Suc: 5000 Eva: 42702 CPU: 0.103E+02 SqF: 0.2666 Rf: 0.13032 His: 26.80 Bnd: 0.523 Dis:0.2305 Per :0.1019 j: 6 T: 0.590E-03 Suc: 5000 Eva: 52600 CPU: 0.127E+02 SqF: 0.2486 Rf: 0.10293 His: 29.03 Bnd: 0.447 Dis:0.3209 Per :0.1166 j: 7 T: 0.531E-03 Suc: 5000 Eva: 63010 CPU: 0.152E+02 SqF: 0.2267 Rf: 0.11471 His: 26.03 Bnd: 0.410 Dis:0.0924 Per :0.1083 j: 8 T: 0.478E-03 Suc: 5000 Eva: 74032 CPU: 0.179E+02 SqF: 0.2152 Rf: 0.10363 His: 22.95 Bnd: 0.488 Dis:0.2061 Per :0.1151 j: 9 T: 0.430E-03 Suc: 5000 Eva: 85562 CPU: 0.207E+02 SqF: 0.2004 Rf: 0.08717 His: 22.00 Bnd: 0.274 Dis:0.2429 Per :0.1360 j: 10 T: 0.387E-03 Suc: 5000 Eva: 97931 CPU: 0.237E+02 SqF: 0.1847 Rf: 0.07541 His: 18.10 Bnd: 0.266 Dis:0.1476 Per :0.1498 j: 11 T: 0.349E-03 Suc: 5000 Eva: 111909 CPU: 0.271E+02 SqF: 0.1724 Rf: 0.06832 His: 15.98 Bnd: 0.261 Dis:0.1252 Per :0.1612 j: 12 T: 0.314E-03 Suc: 5000 Eva: 126600 CPU: 0.304E+02 SqF: 0.1601 Rf: 0.07202 His: 16.20 Bnd: 0.248 Dis:0.0817 Per :0.1576 j: 13 T: 0.282E-03 Suc: 5000 Eva: 142467 CPU: 0.340E+02 SqF: 0.1506 Rf: 0.07165 His: 18.56 Bnd: 0.243 Dis:0.0503 Per :0.1599 j: 14 T: 0.254E-03 Suc: 5000 Eva: 159855 CPU: 0.380E+02 SqF: 0.1374 Rf: 0.04968 His: 15.97 Bnd: 0.144 Dis:0.0924 Per :0.1928 j: 15 T: 0.229E-03 Suc: 5000 Eva: 178294 CPU: 0.424E+02 SqF: 0.1277 Rf: 0.05152 His: 15.90 Bnd: 0.164 Dis:0.0817 Per :0.1834 j: 16 T: 0.206E-03 Suc: 5000 Eva: 198446 CPU: 0.472E+02 SqF: 0.1175 Rf: 0.05893 His: 14.11 Bnd: 0.084 Dis:0.0606 Per :0.1764 j: 17 T: 0.185E-03 Suc: 5000 Eva: 219805 CPU: 0.524E+02 SqF: 0.1109 Rf: 0.04631 His: 14.55 Bnd: 0.093 Dis:0.1032 Per :0.1960 j: 18 T: 0.167E-03 Suc: 5000 Eva: 243017 CPU: 0.580E+02 SqF: 0.1039 Rf: 0.04719 His: 14.12 Bnd: 0.084 Dis:0.0924 Per :0.1943 j: 19 T: 0.150E-03 Suc: 5000 Eva: 268646 CPU: 0.629E+02 SqF: 0.0972 Rf: 0.04090 His: 13.60 Bnd: 0.113 Dis:0.0606 Per :0.2075 j: 20 T: 0.135E-03 Suc: 5000 Eva: 297171 CPU: 0.683E+02 SqF: 0.0877 Rf: 0.02181 His: 13.54 Bnd: 0.124 Dis:0.0198 Per :0.2428 j: 21 T: 0.122E-03 Suc: 5000 Eva: 328417 CPU: 0.737E+02 SqF: 0.0817 Rf: 0.02897 His: 12.49 Bnd: 0.055 Dis:0.0400 Per :0.2455 j: 22 T: 0.109E-03 Suc: 5000 Eva: 362567 CPU: 0.810E+02 SqF: 0.0736 Rf: 0.01824 His: 12.65 Bnd: 0.059 Dis:0.0198 Per :0.2533 j: 23 T: 0.985E-04 Suc: 5000 Eva: 402510 CPU: 0.897E+02 SqF: 0.0704 Rf: 0.01809 His: 12.16 Bnd: 0.080 Dis:0.0198 Per :0.2495 j: 24 T: 0.886E-04 Suc: 5000 Eva: 445728 CPU: 0.989E+02 SqF: 0.0655 Rf: 0.02021 His: 12.88 Bnd: 0.038 Dis:0.0299 Per :0.2432 j: 25 T: 0.798E-04 Suc: 5000 Eva: 494547 CPU: 0.108E+03 SqF: 0.0601 Rf: 0.01530 His: 11.57 Bnd: 0.037 Dis:0.0099 Per :0.2749 j: 26 T: 0.718E-04 Suc: 4401 Eva: 544547 CPU: 0.119E+03 SqF: 0.0562 Rf: 0.01612 His: 11.17 Bnd: 0.041 Dis:0.0000 Per :0.2666 j: 27 T: 0.646E-04 Suc: 4206 Eva: 594547 CPU: 0.131E+03 SqF: 0.0525 Rf: 0.01144 His: 11.98 Bnd: 0.036 Dis:0.0000 Per :0.2554 j: 28 T: 0.581E-04 Suc: 3865 Eva: 644547 CPU: 0.143E+03 SqF: 0.0487 Rf: 0.01067 His: 10.59 Bnd: 0.021 Dis:0.0000 Per :0.2939 j: 29 T: 0.523E-04 Suc: 3376 Eva: 694547 CPU: 0.156E+03 SqF: 0.0483 Rf: 0.00825 His: 10.35 Bnd: 0.042 Dis:0.0000 Per :0.2959 j: 30 T: 0.471E-04 Suc: 3215 Eva: 744547 CPU: 0.168E+03 SqF: 0.0457 Rf: 0.01378 His: 10.86 Bnd: 0.017 Dis:0.0000 Per :0.2871 j: 31 T: 0.424E-04 Suc: 2580 Eva: 794547 CPU: 0.180E+03 SqF: 0.0433 Rf: 0.00830 His: 10.95 Bnd: 0.021 Dis:0.0000 Per :0.2807 j: 32 T: 0.382E-04 Suc: 2475 Eva: 844547 CPU: 0.192E+03 SqF: 0.0433 Rf: 0.00830 His: 10.95 Bnd: 0.021 Dis:0.0000 Per :0.2807 j: 33 T: 0.343E-04 Suc: 2042 Eva: 894547 CPU: 0.204E+03 SqF: 0.0408 Rf: 0.00887 His: 11.01 Bnd: 0.014 Dis:0.0000 Per :0.2914 j: 34 T: 0.309E-04 Suc: 1856 Eva: 944547 CPU: 0.216E+03 SqF: 0.0389 Rf: 0.00790 His: 8.59 Bnd: 0.031 Dis:0.0000 Per :0.2930 j: 35 T: 0.278E-04 Suc: 1590 Eva: 994547 CPU: 0.229E+03 SqF: 0.0379 Rf: 0.00528 His: 9.54 Bnd: 0.023 Dis:0.0000 Per :0.2863 j: 36 T: 0.250E-04 Suc: 1339 Eva: 1044547 CPU: 0.241E+03 SqF: 0.0366 Rf: 0.00849 His: 9.31 Bnd: 0.016 Dis:0.0000 Per :0.2857 j: 37 T: 0.225E-04 Suc: 1276 Eva: 1094547 CPU: 0.254E+03 SqF: 0.0353 Rf: 0.00700 His: 9.44 Bnd: 0.010 Dis:0.0000 Per :0.2969 j: 38 T: 0.203E-04 Suc: 1124 Eva: 1144547 CPU: 0.267E+03 SqF: 0.0349 Rf: 0.00728 His: 9.16 Bnd: 0.013 Dis:0.0000 Per :0.2892 j: 39 T: 0.182E-04 Suc: 913 Eva: 1194547 CPU: 0.279E+03 SqF: 0.0340 Rf: 0.00716 His: 9.37 Bnd: 0.007 Dis:0.0000 Per :0.2916 j: 40 T: 0.164E-04 Suc: 845 Eva: 1244547 CPU: 0.292E+03 SqF: 0.0336 Rf: 0.00684 His: 9.11 Bnd: 0.010 Dis:0.0000 Per :0.2820 j: 41 T: 0.148E-04 Suc: 708 Eva: 1294547 CPU: 0.304E+03 SqF: 0.0324 Rf: 0.00643 His: 8.47 Bnd: 0.010 Dis:0.0000 Per :0.2877 j: 42 T: 0.133E-04 Suc: 561 Eva: 1344547 CPU: 0.316E+03 SqF: 0.0324 Rf: 0.00643 His: 8.47 Bnd: 0.010 Dis:0.0000 Per :0.2877 j: 43 T: 0.120E-04 Suc: 607 Eva: 1394547 CPU: 0.328E+03 SqF: 0.0324 Rf: 0.00643 His: 8.47 Bnd: 0.010 Dis:0.0000 Per :0.2877 j: 44 T: 0.108E-04 Suc: 429 Eva: 1444547 CPU: 0.340E+03 SqF: 0.0324 Rf: 0.00643 His: 8.47 Bnd: 0.010 Dis:0.0000 Per :0.2877 j: 45 T: 0.970E-05 Suc: 255 Eva: 1494547 CPU: 0.352E+03 SqF: 0.0324 Rf: 0.00643 His: 8.47 Bnd: 0.010 Dis:0.0000 Per :0.2877 j: 46 T: 0.873E-05 Suc: 317 Eva: 1544547 CPU: 0.364E+03 SqF: 0.0315 Rf: 0.00555 His: 8.37 Bnd: 0.010 Dis:0.0000 Per :0.2933 j: 47 T: 0.786E-05 Suc: 225 Eva: 1594547 CPU: 0.377E+03 SqF: 0.0309 Rf: 0.00536 His: 8.01 Bnd: 0.011 Dis:0.0000 Per :0.2877 j: 48 T: 0.707E-05 Suc: 172 Eva: 1644547 CPU: 0.389E+03 SqF: 0.0303 Rf: 0.00607 His: 7.64 Bnd: 0.010 Dis:0.0000 Per :0.2872 j: 49 T: 0.636E-05 Suc: 172 Eva: 1694547 CPU: 0.401E+03 SqF: 0.0298 Rf: 0.00480 His: 7.53 Bnd: 0.010 Dis:0.0000 Per :0.2806 j: 50 T: 0.573E-05 Suc: 95 Eva: 1744547 CPU: 0.412E+03 SqF: 0.0293 Rf: 0.00467 His: 7.28 Bnd: 0.010 Dis:0.0000 Per :0.2832 j: 51 T: 0.515E-05 Suc: 96 Eva: 1794547 CPU: 0.424E+03 SqF: 0.0290 Rf: 0.00771 His: 6.83 Bnd: 0.009 Dis:0.0000 Per :0.2935 j: 52 T: 0.464E-05 Suc: 79 Eva: 1844547 CPU: 0.435E+03 SqF: 0.0282 Rf: 0.00374 His: 6.92 Bnd: 0.008 Dis:0.0000 Per :0.2872 j: 53 T: 0.417E-05 Suc: 33 Eva: 1894547 CPU: 0.447E+03 SqF: 0.0273 Rf: 0.00466 His: 6.29 Bnd: 0.009 Dis:0.0000 Per :0.2881 Final Chi^2 against raw data ........................... : 1.147 === GASBOR 2.3i (r9684) finished on 14-Dec-2017 19:36:06