=== CORAL05 started at 03-Apr-2018 07:13:04 Computation mode ....................................... : User Project identifier ..................................... : rcrl1 Project description .................................... : rcrl1 Initialized random seed as ..................... : 6283803620337663647 File name with objects info ............................ : coral.con Coordinates of the 1-st subunit evaluated from ......... : Ar.pdb 823 atoms read, center at -19.71 0.06 1.48 Subunit was fixed Coordinates of the 2-nd subunit evaluated from ......... : Cr.pdb 823 atoms read, center at 19.71 -0.06 -1.48 Subunit was fixed Coordinates of the 3-rd subunit evaluated from ......... : dNTEr.pdb 2311 atoms read, center at -0.03 -0.08 0.04 Number of backbone atoms generated ..................... : 555 Averaged formfactors of DRs used DR formfactor multiplier ............................... : 1.000 Point symmetry of the particle ......................... : P1 Number of equivalent positions ......................... : 1 Cross penalty .......................................... : 0.6912 Cross penalty weight ................................... : 100.0 Shift penalty .......................................... : 7.457E-02 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 555 File name, 1-st experimental data ...................... : 63_2.41gl_repr_nolo_nohi.dat Number of experimental points found .................... : 1100 Angular units multiplied by ............................ : 0.100 Experimental radius of gyration ........................ : 30.69 Number of points in the Guinier Plot ................... : 0 Maximum s-vector in master grid ........................ : 0.3143 Number of points in partial amplitudes ................. : 101 Maximum order of harmonics ............................. : 14 Total penalty .......................................... : 69.20 1-st curve: NEXP reduced to ........................................ : 1099 Theoretical points from 4 to 101 used The best Chi^2 values: 66.782 Initial fVal ........................................... : 136.0 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: 10.0 Suc: 1000 Eva: 1189 CPU: 13.8 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 2 T: 9.00 Suc: 1000 Eva: 2396 CPU: 28.0 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 3 T: 8.10 Suc: 1000 Eva: 3656 CPU: 42.7 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 4 T: 7.29 Suc: 1000 Eva: 4880 CPU: 57.0 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 5 T: 6.56 Suc: 1000 Eva: 6144 CPU: 71.7 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 6 T: 5.90 Suc: 1000 Eva: 7439 CPU: 86.9 F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 7 T: 5.31 Suc: 1000 Eva: 8828 CPU: 103. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 8 T: 4.78 Suc: 1000 Eva: 10202 CPU: 119. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 9 T: 4.30 Suc: 1000 Eva: 11560 CPU: 135. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 10 T: 3.87 Suc: 1000 Eva: 13017 CPU: 152. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 11 T: 3.49 Suc: 1000 Eva: 14492 CPU: 169. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 12 T: 3.14 Suc: 1000 Eva: 16023 CPU: 187. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 13 T: 2.82 Suc: 1000 Eva: 17580 CPU: 205. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 14 T: 2.54 Suc: 1000 Eva: 19313 CPU: 226. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 15 T: 2.29 Suc: 1000 Eva: 20999 CPU: 246. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 16 T: 2.06 Suc: 1000 Eva: 22907 CPU: 268. F: 2.2427 Pen: 1.1161 The best Chi^2 values: 1.1266 j: 17 T: 1.85 Suc: 1000 Eva: 24890 CPU: 291. F: 2.0371 Pen: 0.8941 The best Chi^2 values: 1.1430 j: 18 T: 1.67 Suc: 1000 Eva: 27025 CPU: 316. F: 1.9433 Pen: 0.7759 The best Chi^2 values: 1.1674 j: 19 T: 1.50 Suc: 1000 Eva: 29150 CPU: 341. F: 1.9433 Pen: 0.7759 The best Chi^2 values: 1.1674 j: 20 T: 1.35 Suc: 1000 Eva: 31322 CPU: 366. F: 1.9433 Pen: 0.7759 The best Chi^2 values: 1.1674 j: 21 T: 1.22 Suc: 1000 Eva: 33655 CPU: 394. F: 1.9433 Pen: 0.7759 The best Chi^2 values: 1.1674 j: 22 T: 1.09 Suc: 1000 Eva: 36232 CPU: 424. F: 1.9433 Pen: 0.7759 The best Chi^2 values: 1.1674 j: 23 T: 0.985 Suc: 1000 Eva: 39053 CPU: 457. F: 1.7665 Pen: 0.6891 The best Chi^2 values: 1.0774 j: 24 T: 0.886 Suc: 1000 Eva: 41824 CPU: 489. F: 1.7665 Pen: 0.6891 The best Chi^2 values: 1.0774 j: 25 T: 0.798 Suc: 1000 Eva: 44978 CPU: 526. F: 1.7665 Pen: 0.6891 The best Chi^2 values: 1.0774 j: 26 T: 0.718 Suc: 1000 Eva: 47990 CPU: 561. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 27 T: 0.646 Suc: 1000 Eva: 51267 CPU: 599. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 28 T: 0.581 Suc: 1000 Eva: 54672 CPU: 638. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 29 T: 0.523 Suc: 1000 Eva: 58421 CPU: 681. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 30 T: 0.471 Suc: 1000 Eva: 62037 CPU: 723. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 31 T: 0.424 Suc: 1000 Eva: 65635 CPU: 765. F: 1.7288 Pen: 0.6409 The best Chi^2 values: 1.0879 j: 32 T: 0.382 Suc: 1000 Eva: 69429 CPU: 809. F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 33 T: 0.343 Suc: 1000 Eva: 73625 CPU: 858. F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 34 T: 0.309 Suc: 1000 Eva: 77941 CPU: 908. F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 35 T: 0.278 Suc: 1000 Eva: 82711 CPU: 964. F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 36 T: 0.250 Suc: 1000 Eva: 88277 CPU: 0.103E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 37 T: 0.225 Suc: 1000 Eva: 93555 CPU: 0.109E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 38 T: 0.203 Suc: 1000 Eva: 99337 CPU: 0.116E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 39 T: 0.182 Suc: 1000 Eva: 105090 CPU: 0.122E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 40 T: 0.164 Suc: 1000 Eva: 111108 CPU: 0.129E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 41 T: 0.148 Suc: 1000 Eva: 117329 CPU: 0.136E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 42 T: 0.133 Suc: 1000 Eva: 123221 CPU: 0.143E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 43 T: 0.120 Suc: 1000 Eva: 130428 CPU: 0.152E+04 F: 1.7123 Pen: 0.6723 The best Chi^2 values: 1.0400 j: 44 T: 0.108 Suc: 1000 Eva: 137908 CPU: 0.160E+04 F: 1.6758 Pen: 0.6426 The best Chi^2 values: 1.0331 j: 45 T: 0.970E-01 Suc: 1000 Eva: 144998 CPU: 0.168E+04 F: 1.6758 Pen: 0.6426 The best Chi^2 values: 1.0331 j: 46 T: 0.873E-01 Suc: 1000 Eva: 151909 CPU: 0.176E+04 F: 1.6758 Pen: 0.6426 The best Chi^2 values: 1.0331 j: 47 T: 0.786E-01 Suc: 1000 Eva: 159079 CPU: 0.185E+04 F: 1.6620 Pen: 0.6425 The best Chi^2 values: 1.0195 j: 48 T: 0.707E-01 Suc: 852 Eva: 169079 CPU: 0.196E+04 F: 1.6620 Pen: 0.6425 The best Chi^2 values: 1.0195 j: 49 T: 0.636E-01 Suc: 975 Eva: 179079 CPU: 0.208E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 50 T: 0.573E-01 Suc: 885 Eva: 189079 CPU: 0.219E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 51 T: 0.515E-01 Suc: 942 Eva: 199079 CPU: 0.231E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 52 T: 0.464E-01 Suc: 967 Eva: 209079 CPU: 0.243E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 53 T: 0.417E-01 Suc: 1000 Eva: 218969 CPU: 0.254E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 54 T: 0.376E-01 Suc: 817 Eva: 228969 CPU: 0.265E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 55 T: 0.338E-01 Suc: 750 Eva: 238969 CPU: 0.277E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 56 T: 0.304E-01 Suc: 760 Eva: 248969 CPU: 0.289E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 57 T: 0.274E-01 Suc: 783 Eva: 258969 CPU: 0.300E+04 F: 1.6610 Pen: 0.6551 The best Chi^2 values: 1.0059 j: 58 T: 0.247E-01 Suc: 635 Eva: 268969 CPU: 0.312E+04 F: 1.6499 Pen: 0.6359 The best Chi^2 values: 1.0140 j: 59 T: 0.222E-01 Suc: 463 Eva: 278969 CPU: 0.323E+04 F: 1.6499 Pen: 0.6359 The best Chi^2 values: 1.0140 j: 60 T: 0.200E-01 Suc: 369 Eva: 288969 CPU: 0.335E+04 F: 1.6499 Pen: 0.6359 The best Chi^2 values: 1.0140 j: 61 T: 0.180E-01 Suc: 359 Eva: 298969 CPU: 0.346E+04 F: 1.6349 Pen: 0.6385 The best Chi^2 values: .99638 j: 62 T: 0.162E-01 Suc: 419 Eva: 308969 CPU: 0.358E+04 F: 1.6349 Pen: 0.6385 The best Chi^2 values: .99638 j: 63 T: 0.146E-01 Suc: 331 Eva: 318969 CPU: 0.370E+04 F: 1.6349 Pen: 0.6385 The best Chi^2 values: .99638 j: 64 T: 0.131E-01 Suc: 317 Eva: 328969 CPU: 0.381E+04 F: 1.6206 Pen: 0.6134 The best Chi^2 values: 1.0071 j: 65 T: 0.118E-01 Suc: 326 Eva: 338969 CPU: 0.393E+04 F: 1.6206 Pen: 0.6134 The best Chi^2 values: 1.0071 j: 66 T: 0.106E-01 Suc: 376 Eva: 348969 CPU: 0.404E+04 F: 1.6099 Pen: 0.6062 The best Chi^2 values: 1.0038 j: 67 T: 0.955E-02 Suc: 210 Eva: 358969 CPU: 0.416E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 j: 68 T: 0.860E-02 Suc: 223 Eva: 368969 CPU: 0.427E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 j: 69 T: 0.774E-02 Suc: 162 Eva: 378969 CPU: 0.439E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 j: 70 T: 0.696E-02 Suc: 116 Eva: 388969 CPU: 0.450E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 j: 71 T: 0.627E-02 Suc: 118 Eva: 398969 CPU: 0.462E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 j: 72 T: 0.564E-02 Suc: 88 Eva: 408969 CPU: 0.474E+04 F: 1.6044 Pen: 0.5993 The best Chi^2 values: 1.0052 ===== CORAL05 finished at 03-Apr-2018 08:32:00