=== GASBOR 2.3i (r7885) started on 23-Oct-2016 15:52:53 Computation mode ....................................... : User Project identifier ..................................... : gasbor42 Project description: ................................... : grp1_14-390_42 Random sequence initialized from ....................... : 1529672363 GNOM file name ......................................... : gnom.out Data set title Maximum diameter of the particle ....................... : 252.0 Radius of gyration ..................................... : 54.27 Number of GNOM data points ............................. : 96 Maximum s value [1/angstrom] ........................... : 0.3162 Number of Shannon channels ............................. : 25.37 Reduced s maximum ...................................... : 0.3005 Reduced number of Shannon channels ..................... : 24.11 Number of knots in the curve to fit .................... : 48 Point symmetry of the particle ......................... : P1 Number of equivalent positions ......................... : 1 Total number of residues ............................... : 776 Packing radius of dummy atoms .......................... : 1.900 Number of dummy waters ................................ : 611 Excluded volume per residue ............................ : 28.73 Radius of the search volume ............................ : 126.0 Histogram penalty weight ............................... : 1.000e-3 Bond length penalty weight ............................. : 1.000e-2 Discontiguity penalty weight ........................... : 1.000e-2 Peripheral penalty weight .............................. : 1.000 Expected particle anisometry ........................... : Unknown Contrast of the hydration layer ........................ : 3.000e-2 Histogram penalty value ................................ : 32.41 Bond length penalty value .............................. : 0.1807 Initial DRM # of graphs ................................ : 718 Discontiguity value .................................. : 5.268 Peripheral penalty value ............................... : 0.1509 Weight: 0-2 = s^2, 3-5 = s, 6 = log .................... : 2 *** Accounting for constant background *** Initial scale factor ................................... : 7.722e-9 Constant background subtracted ......................... : 5.591e-3 Initial R^2 factor ..................................... : 0.4249 Initial R factor ..................................... : 0.6518 Initial penalty ........................................ : 0.2378 Initial fVal ........................................... : 0.6627 R-factor fixing threshold .............................. : 0.0 Fixing threshold for PenCha ............................ : 0.0 Fixing threshold for PenLen ............................ : 0.0 Initial annealing temperature .......................... : 1.000e-3 Annealing schedule factor .............................. : 0.9000 # of independent atoms to modify ....................... : 1 Max # of iterations at each T .......................... : 135000 Max # of successes at each T ........................... : 13500 Min # of successes to continue ......................... : 135 Max # of annealing steps ............................... : 100 ==== Simulated annealing procedure started ==== j: 1 T: 0.100E-02 Suc: 13500 Eva: 15306 CPU: 0.133E+02 SqF: 0.3851 Rf: 0.10776 His: 37.22 Bnd: 1.813 Dis:0.8252 Per :0.0731 j: 2 T: 0.900E-03 Suc: 13500 Eva: 30706 CPU: 0.266E+02 SqF: 0.3522 Rf: 0.09740 His: 35.77 Bnd: 2.069 Dis:0.5251 Per :0.0652 j: 3 T: 0.810E-03 Suc: 13500 Eva: 46089 CPU: 0.400E+02 SqF: 0.3336 Rf: 0.09151 His: 33.66 Bnd: 1.929 Dis:0.6429 Per :0.0663 j: 4 T: 0.729E-03 Suc: 13500 Eva: 61749 CPU: 0.536E+02 SqF: 0.3183 Rf: 0.07782 His: 32.67 Bnd: 1.779 Dis:0.5628 Per :0.0737 j: 5 T: 0.656E-03 Suc: 13500 Eva: 77538 CPU: 0.672E+02 SqF: 0.3085 Rf: 0.07894 His: 29.30 Bnd: 1.562 Dis:0.8703 Per :0.0820 j: 6 T: 0.590E-03 Suc: 13500 Eva: 93613 CPU: 0.807E+02 SqF: 0.2969 Rf: 0.06492 His: 27.43 Bnd: 1.777 Dis:0.9470 Per :0.0839 j: 7 T: 0.531E-03 Suc: 13500 Eva: 109930 CPU: 0.934E+02 SqF: 0.2832 Rf: 0.07502 His: 26.92 Bnd: 1.388 Dis:0.7272 Per :0.0939 j: 8 T: 0.478E-03 Suc: 13500 Eva: 126383 CPU: 0.106E+03 SqF: 0.2688 Rf: 0.05800 His: 23.92 Bnd: 1.473 Dis:0.8400 Per :0.0954 j: 9 T: 0.430E-03 Suc: 13500 Eva: 143128 CPU: 0.120E+03 SqF: 0.2621 Rf: 0.04918 His: 25.71 Bnd: 1.357 Dis:0.8193 Per :0.1016 j: 10 T: 0.387E-03 Suc: 13500 Eva: 160053 CPU: 0.135E+03 SqF: 0.2536 Rf: 0.05786 His: 24.62 Bnd: 1.425 Dis:0.7877 Per :0.0948 j: 11 T: 0.349E-03 Suc: 13500 Eva: 177269 CPU: 0.148E+03 SqF: 0.2448 Rf: 0.05346 His: 25.70 Bnd: 1.227 Dis:0.6957 Per :0.0998 j: 12 T: 0.314E-03 Suc: 13500 Eva: 195137 CPU: 0.161E+03 SqF: 0.2328 Rf: 0.04045 His: 24.17 Bnd: 1.091 Dis:0.6187 Per :0.1147 j: 13 T: 0.282E-03 Suc: 13500 Eva: 213127 CPU: 0.173E+03 SqF: 0.2268 Rf: 0.04123 His: 21.42 Bnd: 1.137 Dis:0.6652 Per :0.1292 j: 14 T: 0.254E-03 Suc: 13500 Eva: 232021 CPU: 0.186E+03 SqF: 0.2192 Rf: 0.03454 His: 20.76 Bnd: 1.044 Dis:0.7140 Per :0.1319 j: 15 T: 0.229E-03 Suc: 13500 Eva: 251329 CPU: 0.199E+03 SqF: 0.2165 Rf: 0.03953 His: 21.84 Bnd: 1.051 Dis:0.6380 Per :0.1257 j: 16 T: 0.206E-03 Suc: 13500 Eva: 271189 CPU: 0.213E+03 SqF: 0.2064 Rf: 0.03484 His: 19.77 Bnd: 0.831 Dis:0.6957 Per :0.1501 j: 17 T: 0.185E-03 Suc: 13500 Eva: 291754 CPU: 0.228E+03 SqF: 0.2040 Rf: 0.02409 His: 21.32 Bnd: 0.879 Dis:0.5449 Per :0.1596 j: 18 T: 0.167E-03 Suc: 13500 Eva: 313070 CPU: 0.242E+03 SqF: 0.1971 Rf: 0.02261 His: 19.91 Bnd: 0.810 Dis:0.5273 Per :0.1816 j: 19 T: 0.150E-03 Suc: 13500 Eva: 335010 CPU: 0.257E+03 SqF: 0.1931 Rf: 0.02502 His: 18.91 Bnd: 0.737 Dis:0.6068 Per :0.1920 j: 20 T: 0.135E-03 Suc: 13500 Eva: 358075 CPU: 0.272E+03 SqF: 0.1856 Rf: 0.02751 His: 18.02 Bnd: 0.639 Dis:0.6091 Per :0.1752 j: 21 T: 0.122E-03 Suc: 13500 Eva: 381615 CPU: 0.289E+03 SqF: 0.1781 Rf: 0.02257 His: 17.56 Bnd: 0.605 Dis:0.5143 Per :0.1659 j: 22 T: 0.109E-03 Suc: 13500 Eva: 406871 CPU: 0.305E+03 SqF: 0.1742 Rf: 0.02736 His: 16.95 Bnd: 0.546 Dis:0.5014 Per :0.1826 j: 23 T: 0.985E-04 Suc: 13500 Eva: 433059 CPU: 0.320E+03 SqF: 0.1721 Rf: 0.02215 His: 17.18 Bnd: 0.601 Dis:0.4217 Per :0.1762 j: 24 T: 0.886E-04 Suc: 13500 Eva: 460759 CPU: 0.340E+03 SqF: 0.1637 Rf: 0.01518 His: 16.91 Bnd: 0.425 Dis:0.3927 Per :0.1896 j: 25 T: 0.798E-04 Suc: 13500 Eva: 490560 CPU: 0.363E+03 SqF: 0.1607 Rf: 0.02152 His: 15.35 Bnd: 0.430 Dis:0.4296 Per :0.2196 j: 26 T: 0.718E-04 Suc: 13500 Eva: 521384 CPU: 0.383E+03 SqF: 0.1551 Rf: 0.02176 His: 15.11 Bnd: 0.366 Dis:0.3589 Per :0.2345 j: 27 T: 0.646E-04 Suc: 13500 Eva: 554485 CPU: 0.401E+03 SqF: 0.1531 Rf: 0.02263 His: 15.37 Bnd: 0.317 Dis:0.3424 Per :0.2338 j: 28 T: 0.581E-04 Suc: 13500 Eva: 589749 CPU: 0.424E+03 SqF: 0.1478 Rf: 0.02105 His: 14.07 Bnd: 0.404 Dis:0.2456 Per :0.2449 j: 29 T: 0.523E-04 Suc: 13500 Eva: 627920 CPU: 0.449E+03 SqF: 0.1412 Rf: 0.01614 His: 13.90 Bnd: 0.281 Dis:0.2293 Per :0.2449 j: 30 T: 0.471E-04 Suc: 13500 Eva: 669239 CPU: 0.477E+03 SqF: 0.1407 Rf: 0.02023 His: 13.84 Bnd: 0.300 Dis:0.1974 Per :0.2551 j: 31 T: 0.424E-04 Suc: 13500 Eva: 713856 CPU: 0.506E+03 SqF: 0.1364 Rf: 0.02035 His: 13.13 Bnd: 0.287 Dis:0.1772 Per :0.2334 j: 32 T: 0.382E-04 Suc: 13500 Eva: 762853 CPU: 0.538E+03 SqF: 0.1322 Rf: 0.01966 His: 12.42 Bnd: 0.230 Dis:0.2005 Per :0.2405 j: 33 T: 0.343E-04 Suc: 13500 Eva: 818648 CPU: 0.567E+03 SqF: 0.1242 Rf: 0.01042 His: 11.67 Bnd: 0.195 Dis:0.1424 Per :0.2264 j: 34 T: 0.309E-04 Suc: 13500 Eva: 878779 CPU: 0.598E+03 SqF: 0.1233 Rf: 0.01603 His: 11.74 Bnd: 0.156 Dis:0.1409 Per :0.2537 j: 35 T: 0.278E-04 Suc: 13500 Eva: 945031 CPU: 0.631E+03 SqF: 0.1210 Rf: 0.01689 His: 11.45 Bnd: 0.148 Dis:0.1218 Per :0.2463 j: 36 T: 0.250E-04 Suc: 13500 Eva: 1018703 CPU: 0.668E+03 SqF: 0.1172 Rf: 0.01367 His: 11.01 Bnd: 0.148 Dis:0.0889 Per :0.2719 j: 37 T: 0.225E-04 Suc: 13500 Eva: 1102654 CPU: 0.709E+03 SqF: 0.1137 Rf: 0.01387 His: 10.38 Bnd: 0.132 Dis:0.0903 Per :0.2547 j: 38 T: 0.203E-04 Suc: 13500 Eva: 1197050 CPU: 0.756E+03 SqF: 0.1098 Rf: 0.01262 His: 10.12 Bnd: 0.101 Dis:0.0680 Per :0.2362 j: 39 T: 0.182E-04 Suc: 13500 Eva: 1308711 CPU: 0.811E+03 SqF: 0.1053 Rf: 0.01420 His: 9.52 Bnd: 0.082 Dis:0.0489 Per :0.2293 j: 40 T: 0.164E-04 Suc: 13500 Eva: 1431086 CPU: 0.873E+03 SqF: 0.1050 Rf: 0.01719 His: 9.49 Bnd: 0.090 Dis:0.0274 Per :0.2568 j: 41 T: 0.148E-04 Suc: 12359 Eva: 1566086 CPU: 0.950E+03 SqF: 0.1025 Rf: 0.01524 His: 9.09 Bnd: 0.088 Dis:0.0248 Per :0.2139 j: 42 T: 0.133E-04 Suc: 10418 Eva: 1701086 CPU: 0.103E+04 SqF: 0.0982 Rf: 0.01394 His: 8.56 Bnd: 0.074 Dis:0.0117 Per :0.2029 j: 43 T: 0.120E-04 Suc: 9328 Eva: 1836086 CPU: 0.110E+04 SqF: 0.0971 Rf: 0.01290 His: 8.27 Bnd: 0.073 Dis:0.0222 Per :0.2092 j: 44 T: 0.108E-04 Suc: 7642 Eva: 1971086 CPU: 0.119E+04 SqF: 0.0949 Rf: 0.00983 His: 8.16 Bnd: 0.062 Dis:0.0104 Per :0.2078 j: 45 T: 0.970E-05 Suc: 6231 Eva: 2106086 CPU: 0.128E+04 SqF: 0.0919 Rf: 0.01258 His: 7.52 Bnd: 0.069 Dis:0.0065 Per :0.1974 j: 46 T: 0.873E-05 Suc: 5231 Eva: 2241086 CPU: 0.136E+04 SqF: 0.0896 Rf: 0.00951 His: 7.36 Bnd: 0.049 Dis:0.0078 Per :0.1957 j: 47 T: 0.786E-05 Suc: 4251 Eva: 2376086 CPU: 0.144E+04 SqF: 0.0876 Rf: 0.00922 His: 6.94 Bnd: 0.055 Dis:0.0091 Per :0.2008 j: 48 T: 0.707E-05 Suc: 3426 Eva: 2511086 CPU: 0.152E+04 SqF: 0.0861 Rf: 0.00954 His: 6.66 Bnd: 0.065 Dis:0.0000 Per :0.2037 j: 49 T: 0.636E-05 Suc: 2643 Eva: 2646086 CPU: 0.160E+04 SqF: 0.0832 Rf: 0.00988 His: 6.32 Bnd: 0.049 Dis:0.0000 Per :0.2005 j: 50 T: 0.573E-05 Suc: 2134 Eva: 2781086 CPU: 0.168E+04 SqF: 0.0810 Rf: 0.00933 His: 5.96 Bnd: 0.050 Dis:0.0000 Per :0.1989 j: 51 T: 0.515E-05 Suc: 1677 Eva: 2916086 CPU: 0.177E+04 SqF: 0.0794 Rf: 0.01003 His: 5.78 Bnd: 0.042 Dis:0.0000 Per :0.2025 j: 52 T: 0.464E-05 Suc: 1253 Eva: 3051086 CPU: 0.185E+04 SqF: 0.0782 Rf: 0.00857 His: 5.67 Bnd: 0.037 Dis:0.0000 Per :0.2009 j: 53 T: 0.417E-05 Suc: 942 Eva: 3186086 CPU: 0.193E+04 SqF: 0.0767 Rf: 0.00819 His: 5.39 Bnd: 0.042 Dis:0.0000 Per :0.2029 j: 54 T: 0.376E-05 Suc: 727 Eva: 3321086 CPU: 0.201E+04 SqF: 0.0753 Rf: 0.00746 His: 5.14 Bnd: 0.046 Dis:0.0000 Per :0.2010 j: 55 T: 0.338E-05 Suc: 468 Eva: 3456086 CPU: 0.209E+04 SqF: 0.0730 Rf: 0.00776 His: 4.87 Bnd: 0.040 Dis:0.0000 Per :0.2033 j: 56 T: 0.304E-05 Suc: 337 Eva: 3591086 CPU: 0.217E+04 SqF: 0.0718 Rf: 0.00714 His: 4.71 Bnd: 0.038 Dis:0.0000 Per :0.2023 j: 57 T: 0.274E-05 Suc: 231 Eva: 3726086 CPU: 0.225E+04 SqF: 0.0707 Rf: 0.00673 His: 4.57 Bnd: 0.038 Dis:0.0000 Per :0.2014 j: 58 T: 0.247E-05 Suc: 102 Eva: 3861086 CPU: 0.233E+04 SqF: 0.0698 Rf: 0.00634 His: 4.46 Bnd: 0.037 Dis:0.0000 Per :0.2007 Final Chi^2 against raw data ........................... : 1.664 === GASBOR 2.3i (r7885) finished on 23-Oct-2016 16:31:41