# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 12:01:41 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/MBR242E_R3_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q MBR242E_R3_em_bcr3.pdb.iupac # Summary for n.peaks Total simulated peaks: 178 Number of peaks NOT matched in the Peak List: 26 M score = 0.15 Average shift in HX: 0.0068 Average ab-shift in HX: 0.0079(Assignment used: 111) Average shift in X: 0.027 Average ab-shift in X: 0.049(Assignment used: 104) Average shift in HX2: 0.00064 Average ab-shift in HX2: 0.01(Assignment used: 130) #For peaklist n.peaks: Rmax: 5 Model ave Inconsistent score: 0.0266(22/826) Model 1 Inconsistent score: 0.0194(16/826) Model 2 Inconsistent score: 0.0169(14/826) Model 3 Inconsistent score: 0.0218(18/826) Model 4 Inconsistent score: 0.0169(14/826) Model 5 Inconsistent score: 0.0182(15/826) Model 6 Inconsistent score: 0.0157(13/826) Model 7 Inconsistent score: 0.0109(9/826) Model 8 Inconsistent score: 0.0194(16/826) Model 9 Inconsistent score: 0.0145(12/826) Model 10 Inconsistent score: 0.023(19/826) Model 11 Inconsistent score: 0.0218(18/826) Model 12 Inconsistent score: 0.0218(18/826) Model 13 Inconsistent score: 0.0182(15/826) Model 14 Inconsistent score: 0.0145(12/826) Model 15 Inconsistent score: 0.0145(12/826) Model 16 Inconsistent score: 0.0218(18/826) Model 17 Inconsistent score: 0.0157(13/826) Model 18 Inconsistent score: 0.0182(15/826) Model 19 Inconsistent score: 0.0182(15/826) Model 20 Inconsistent score: 0.0194(16/826) Model ave Missing interactions: 0.428 (694/1620) weighted: 0.0984 (3.94e+05/4e+06) <3: 0.0647 (11/170) <3w: 0.055 (6.3e+04/1.14e+06) Model 1 Missing interactions: 0.464 (819/1766) weighted: 0.149 (6.86e+05/4.61e+06) <3: 0.0625 (11/176) <3w: 0.0524 (6.2e+04/1.18e+06) Model 2 Missing interactions: 0.466 (828/1775) weighted: 0.148 (6.86e+05/4.62e+06) <3: 0.0621 (11/177) <3w: 0.0574 (6.61e+04/1.15e+06) Model 3 Missing interactions: 0.458 (790/1726) weighted: 0.149 (7.04e+05/4.74e+06) <3: 0.0636 (11/173) <3w: 0.0531 (6.27e+04/1.18e+06) Model 4 Missing interactions: 0.463 (820/1772) weighted: 0.133 (6.1e+05/4.59e+06) <3: 0.0625 (11/176) <3w: 0.0605 (6.96e+04/1.15e+06) Model 5 Missing interactions: 0.46 (807/1756) weighted: 0.146 (6.64e+05/4.56e+06) <3: 0.0632 (11/174) <3w: 0.0565 (6.36e+04/1.13e+06) Model 6 Missing interactions: 0.47 (843/1793) weighted: 0.138 (6.38e+05/4.62e+06) <3: 0.0621 (11/177) <3w: 0.0574 (6.51e+04/1.13e+06) Model 7 Missing interactions: 0.466 (846/1814) weighted: 0.138 (6.32e+05/4.6e+06) <3: 0.0621 (11/177) <3w: 0.05 (5.63e+04/1.13e+06) Model 8 Missing interactions: 0.461 (812/1760) weighted: 0.136 (6.24e+05/4.57e+06) <3: 0.0615 (11/179) <3w: 0.062 (7.25e+04/1.17e+06) Model 9 Missing interactions: 0.466 (823/1767) weighted: 0.138 (6.34e+05/4.58e+06) <3: 0.0629 (11/175) <3w: 0.0633 (7.3e+04/1.15e+06) Model 10 Missing interactions: 0.463 (812/1755) weighted: 0.129 (5.89e+05/4.57e+06) <3: 0.0625 (11/176) <3w: 0.0564 (6.6e+04/1.17e+06) Model 11 Missing interactions: 0.471 (835/1774) weighted: 0.14 (6.38e+05/4.54e+06) <3: 0.0621 (11/177) <3w: 0.0691 (7.92e+04/1.15e+06) Model 12 Missing interactions: 0.46 (797/1733) weighted: 0.132 (6.2e+05/4.68e+06) <3: 0.0625 (11/176) <3w: 0.0606 (7.26e+04/1.2e+06) Model 13 Missing interactions: 0.445 (759/1705) weighted: 0.119 (5.37e+05/4.53e+06) <3: 0.0629 (11/175) <3w: 0.0603 (7.1e+04/1.18e+06) Model 14 Missing interactions: 0.455 (798/1755) weighted: 0.131 (5.97e+05/4.55e+06) <3: 0.0621 (11/177) <3w: 0.0639 (7.25e+04/1.13e+06) Model 15 Missing interactions: 0.466 (828/1775) weighted: 0.127 (5.86e+05/4.63e+06) <3: 0.0611 (11/180) <3w: 0.07 (8.19e+04/1.17e+06) Model 16 Missing interactions: 0.462 (809/1750) weighted: 0.149 (6.82e+05/4.58e+06) <3: 0.0636 (11/173) <3w: 0.0573 (6.73e+04/1.17e+06) Model 17 Missing interactions: 0.464 (824/1776) weighted: 0.13 (5.84e+05/4.49e+06) <3: 0.0625 (11/176) <3w: 0.0541 (6.18e+04/1.14e+06) Model 18 Missing interactions: 0.462 (818/1771) weighted: 0.136 (6.21e+05/4.57e+06) <3: 0.0632 (11/174) <3w: 0.0584 (6.6e+04/1.13e+06) Model 19 Missing interactions: 0.455 (783/1721) weighted: 0.124 (5.54e+05/4.49e+06) <3: 0.0629 (11/175) <3w: 0.062 (7.24e+04/1.17e+06) Model 20 Missing interactions: 0.464 (814/1756) weighted: 0.163 (7.65e+05/4.69e+06) <3: 0.0621 (11/177) <3w: 0.0691 (8.09e+04/1.17e+06) Model ave Recall: 0.973 Precision: all: 0.572 allw: 0.902 <3: 0.935 <3w: 0.945 F-measure:(Recall,Precision) 0.72 F-measure:(Recall,PrecisionW) 0.936 F-measure:(0,PrecisionIdeal) 0.967 F-measure:(0,PrecisionIdealW) 0.972 Model 1 Recall: 0.981 Precision: all: 0.536 allw: 0.851 <3: 0.938 <3w: 0.948 F-measure:(Recall,Precision) 0.693 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.973 Model 2 Recall: 0.983 Precision: all: 0.534 allw: 0.852 <3: 0.938 <3w: 0.943 F-measure:(Recall,Precision) 0.692 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.97 Model 3 Recall: 0.978 Precision: all: 0.542 allw: 0.851 <3: 0.936 <3w: 0.947 F-measure:(Recall,Precision) 0.698 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 0.967 F-measure:(0,PrecisionIdealW) 0.973 Model 4 Recall: 0.983 Precision: all: 0.537 allw: 0.867 <3: 0.938 <3w: 0.939 F-measure:(Recall,Precision) 0.695 F-measure:(Recall,PrecisionW) 0.921 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.969 Model 5 Recall: 0.982 Precision: all: 0.54 allw: 0.854 <3: 0.937 <3w: 0.944 F-measure:(Recall,Precision) 0.697 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 0.967 F-measure:(0,PrecisionIdealW) 0.971 Model 6 Recall: 0.984 Precision: all: 0.53 allw: 0.862 <3: 0.938 <3w: 0.943 F-measure:(Recall,Precision) 0.689 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.97 Model 7 Recall: 0.989 Precision: all: 0.534 allw: 0.862 <3: 0.938 <3w: 0.95 F-measure:(Recall,Precision) 0.693 F-measure:(Recall,PrecisionW) 0.921 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.974 Model 8 Recall: 0.981 Precision: all: 0.539 allw: 0.864 <3: 0.939 <3w: 0.938 F-measure:(Recall,Precision) 0.695 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.968 Model 9 Recall: 0.985 Precision: all: 0.534 allw: 0.862 <3: 0.937 <3w: 0.937 F-measure:(Recall,Precision) 0.693 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.967 Model 10 Recall: 0.977 Precision: all: 0.537 allw: 0.871 <3: 0.938 <3w: 0.944 F-measure:(Recall,Precision) 0.693 F-measure:(Recall,PrecisionW) 0.921 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.971 Model 11 Recall: 0.978 Precision: all: 0.529 allw: 0.86 <3: 0.938 <3w: 0.931 F-measure:(Recall,Precision) 0.687 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.964 Model 12 Recall: 0.978 Precision: all: 0.54 allw: 0.868 <3: 0.938 <3w: 0.939 F-measure:(Recall,Precision) 0.696 F-measure:(Recall,PrecisionW) 0.92 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.969 Model 13 Recall: 0.982 Precision: all: 0.555 allw: 0.881 <3: 0.937 <3w: 0.94 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.929 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.969 Model 14 Recall: 0.985 Precision: all: 0.545 allw: 0.869 <3: 0.938 <3w: 0.936 F-measure:(Recall,Precision) 0.702 F-measure:(Recall,PrecisionW) 0.923 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.967 Model 15 Recall: 0.985 Precision: all: 0.534 allw: 0.873 <3: 0.939 <3w: 0.93 F-measure:(Recall,Precision) 0.692 F-measure:(Recall,PrecisionW) 0.926 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.964 Model 16 Recall: 0.978 Precision: all: 0.538 allw: 0.851 <3: 0.936 <3w: 0.943 F-measure:(Recall,Precision) 0.694 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 0.967 F-measure:(0,PrecisionIdealW) 0.971 Model 17 Recall: 0.984 Precision: all: 0.536 allw: 0.87 <3: 0.938 <3w: 0.946 F-measure:(Recall,Precision) 0.694 F-measure:(Recall,PrecisionW) 0.923 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.972 Model 18 Recall: 0.982 Precision: all: 0.538 allw: 0.864 <3: 0.937 <3w: 0.942 F-measure:(Recall,Precision) 0.695 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.967 F-measure:(0,PrecisionIdealW) 0.97 Model 19 Recall: 0.982 Precision: all: 0.545 allw: 0.876 <3: 0.937 <3w: 0.938 F-measure:(Recall,Precision) 0.701 F-measure:(Recall,PrecisionW) 0.926 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.968 Model 20 Recall: 0.981 Precision: all: 0.536 allw: 0.837 <3: 0.938 <3w: 0.931 F-measure:(Recall,Precision) 0.694 F-measure:(Recall,PrecisionW) 0.903 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.964 For freely-rotating-chain model: Model ave Inconsistent score: 0.252(208/826) Model ave Missing interactions: 0.247 (198/803) weighted: 0.114 (5.62e+04/4.94e+05) <3: 0.0659 (11/167) <3w: 0.059 (1.67e+04/2.83e+05) Recall: 0.748 Precision: all: 0.753 allw: 0.886 F-measure:(RecallFree,PrecisionFree) 0.751 F-measure:(ReallFree,PrecisionFreeW) 0.811 # Summary for c_aro.peaks Total simulated peaks: 5 Number of peaks NOT matched in the Peak List: 1 M score = 0.2 Average shift in HX: 0.002 Average ab-shift in HX: 0.0033(Assignment used: 3) Average shift in X: 0.037 Average ab-shift in X: 0.037(Assignment used: 3) Average shift in HX2: -0.011 Average ab-shift in HX2: 0.015(Assignment used: 4) #For peaklist c_aro.peaks: Rmax: 5 Model ave Inconsistent score: 0.0577(3/52) Model 1 Inconsistent score: 0.0962(5/52) Model 2 Inconsistent score: 0.0962(5/52) Model 3 Inconsistent score: 0.0577(3/52) Model 4 Inconsistent score: 0.0769(4/52) Model 5 Inconsistent score: 0.0192(1/52) Model 6 Inconsistent score: 0.0962(5/52) Model 7 Inconsistent score: 0.0385(2/52) Model 8 Inconsistent score: 0(0/52) Model 9 Inconsistent score: 0.135(7/52) Model 10 Inconsistent score: 0.0769(4/52) Model 11 Inconsistent score: 0.0385(2/52) Model 12 Inconsistent score: 0.0192(1/52) Model 13 Inconsistent score: 0.0385(2/52) Model 14 Inconsistent score: 0.0385(2/52) Model 15 Inconsistent score: 0.0192(1/52) Model 16 Inconsistent score: 0.115(6/52) Model 17 Inconsistent score: 0.115(6/52) Model 18 Inconsistent score: 0.0192(1/52) Model 19 Inconsistent score: 0.0385(2/52) Model 20 Inconsistent score: 0.0769(4/52) Model ave Missing interactions: 0.559 (80/143) weighted: 0.219 (2.55e+04/1.17e+05) <3: nan (0/0) <3w: nan (0/0) Model 1 Missing interactions: 0.573 (98/171) weighted: 0.264 (7.03e+04/2.66e+05) <3: nan (0/0) <3w: nan (0/0) Model 2 Missing interactions: 0.618 (97/157) weighted: 0.264 (6.25e+04/2.37e+05) <3: nan (0/0) <3w: nan (0/0) Model 3 Missing interactions: 0.633 (105/166) weighted: 0.292 (6.19e+04/2.12e+05) <3: nan (0/0) <3w: nan (0/0) Model 4 Missing interactions: 0.632 (103/163) weighted: 0.382 (8.04e+04/2.11e+05) <3: nan (0/0) <3w: nan (0/0) Model 5 Missing interactions: 0.621 (108/174) weighted: 0.223 (4.48e+04/2.01e+05) <3: nan (0/0) <3w: nan (0/0) Model 6 Missing interactions: 0.625 (95/152) weighted: 0.281 (5.3e+04/1.89e+05) <3: nan (0/0) <3w: nan (0/0) Model 7 Missing interactions: 0.59 (92/156) weighted: 0.271 (5.35e+04/1.97e+05) <3: nan (0/0) <3w: nan (0/0) Model 8 Missing interactions: 0.54 (94/174) weighted: 0.245 (6.91e+04/2.82e+05) <3: 0 (0/1) <3w: 0 (0/69.6) Model 9 Missing interactions: 0.637 (100/157) weighted: 0.375 (6.87e+04/1.83e+05) <3: nan (0/0) <3w: nan (0/0) Model 10 Missing interactions: 0.609 (95/156) weighted: 0.239 (5.19e+04/2.17e+05) <3: nan (0/0) <3w: nan (0/0) Model 11 Missing interactions: 0.609 (95/156) weighted: 0.229 (5.43e+04/2.37e+05) <3: nan (0/0) <3w: nan (0/0) Model 12 Missing interactions: 0.544 (93/171) weighted: 0.249 (5.65e+04/2.27e+05) <3: 0 (0/1) <3w: 0 (0/70.5) Model 13 Missing interactions: 0.599 (97/162) weighted: 0.345 (7.95e+04/2.31e+05) <3: nan (0/0) <3w: nan (0/0) Model 14 Missing interactions: 0.62 (106/171) weighted: 0.282 (6.54e+04/2.32e+05) <3: nan (0/0) <3w: nan (0/0) Model 15 Missing interactions: 0.56 (98/175) weighted: 0.281 (6.77e+04/2.41e+05) <3: 0 (0/1) <3w: 0 (0/86) Model 16 Missing interactions: 0.647 (108/167) weighted: 0.29 (5.78e+04/1.99e+05) <3: nan (0/0) <3w: nan (0/0) Model 17 Missing interactions: 0.639 (101/158) weighted: 0.285 (6.03e+04/2.11e+05) <3: nan (0/0) <3w: nan (0/0) Model 18 Missing interactions: 0.617 (103/167) weighted: 0.256 (5.78e+04/2.25e+05) <3: nan (0/0) <3w: nan (0/0) Model 19 Missing interactions: 0.618 (102/165) weighted: 0.311 (7.55e+04/2.43e+05) <3: nan (0/0) <3w: nan (0/0) Model 20 Missing interactions: 0.634 (104/164) weighted: 0.338 (7.38e+04/2.19e+05) <3: nan (0/0) <3w: nan (0/0) Model ave Recall: 0.942 Precision: all: 0.441 allw: 0.781 <3: nan <3w: nan F-measure:(Recall,Precision) 0.6 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 1 Recall: 0.904 Precision: all: 0.427 allw: 0.736 <3: nan <3w: nan F-measure:(Recall,Precision) 0.58 F-measure:(Recall,PrecisionW) 0.811 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 2 Recall: 0.904 Precision: all: 0.382 allw: 0.736 <3: nan <3w: nan F-measure:(Recall,Precision) 0.537 F-measure:(Recall,PrecisionW) 0.812 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 3 Recall: 0.942 Precision: all: 0.367 allw: 0.708 <3: nan <3w: nan F-measure:(Recall,Precision) 0.529 F-measure:(Recall,PrecisionW) 0.809 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 4 Recall: 0.923 Precision: all: 0.368 allw: 0.618 <3: nan <3w: nan F-measure:(Recall,Precision) 0.526 F-measure:(Recall,PrecisionW) 0.741 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 5 Recall: 0.981 Precision: all: 0.379 allw: 0.777 <3: nan <3w: nan F-measure:(Recall,Precision) 0.547 F-measure:(Recall,PrecisionW) 0.867 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 6 Recall: 0.904 Precision: all: 0.375 allw: 0.719 <3: nan <3w: nan F-measure:(Recall,Precision) 0.53 F-measure:(Recall,PrecisionW) 0.801 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 7 Recall: 0.962 Precision: all: 0.41 allw: 0.729 <3: nan <3w: nan F-measure:(Recall,Precision) 0.575 F-measure:(Recall,PrecisionW) 0.829 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 8 Recall: 1 Precision: all: 0.46 allw: 0.755 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.63 F-measure:(Recall,PrecisionW) 0.86 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.865 Precision: all: 0.363 allw: 0.625 <3: nan <3w: nan F-measure:(Recall,Precision) 0.512 F-measure:(Recall,PrecisionW) 0.726 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 10 Recall: 0.923 Precision: all: 0.391 allw: 0.761 <3: nan <3w: nan F-measure:(Recall,Precision) 0.549 F-measure:(Recall,PrecisionW) 0.834 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 11 Recall: 0.962 Precision: all: 0.391 allw: 0.771 <3: nan <3w: nan F-measure:(Recall,Precision) 0.556 F-measure:(Recall,PrecisionW) 0.856 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 12 Recall: 0.981 Precision: all: 0.456 allw: 0.751 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.623 F-measure:(Recall,PrecisionW) 0.85 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.962 Precision: all: 0.401 allw: 0.655 <3: nan <3w: nan F-measure:(Recall,Precision) 0.566 F-measure:(Recall,PrecisionW) 0.779 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 14 Recall: 0.962 Precision: all: 0.38 allw: 0.718 <3: nan <3w: nan F-measure:(Recall,Precision) 0.545 F-measure:(Recall,PrecisionW) 0.822 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 15 Recall: 0.981 Precision: all: 0.44 allw: 0.719 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.607 F-measure:(Recall,PrecisionW) 0.83 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.885 Precision: all: 0.353 allw: 0.71 <3: nan <3w: nan F-measure:(Recall,Precision) 0.505 F-measure:(Recall,PrecisionW) 0.788 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 17 Recall: 0.885 Precision: all: 0.361 allw: 0.715 <3: nan <3w: nan F-measure:(Recall,Precision) 0.513 F-measure:(Recall,PrecisionW) 0.791 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 18 Recall: 0.981 Precision: all: 0.383 allw: 0.744 <3: nan <3w: nan F-measure:(Recall,Precision) 0.551 F-measure:(Recall,PrecisionW) 0.846 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 19 Recall: 0.962 Precision: all: 0.382 allw: 0.689 <3: nan <3w: nan F-measure:(Recall,Precision) 0.547 F-measure:(Recall,PrecisionW) 0.803 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan Model 20 Recall: 0.923 Precision: all: 0.366 allw: 0.662 <3: nan <3w: nan F-measure:(Recall,Precision) 0.524 F-measure:(Recall,PrecisionW) 0.771 F-measure:(0,PrecisionIdeal) nan F-measure:(0,PrecisionIdealW) nan For freely-rotating-chain model: Model ave Inconsistent score: 0.769(40/52) Model ave Missing interactions: 0.526 (10/19) weighted: 0.441 (1.27e+03/2.87e+03) <3: nan (0/0) <3w: nan (0/0) Recall: 0.231 Precision: all: 0.474 allw: 0.559 F-measure:(RecallFree,PrecisionFree) 0.31 F-measure:(ReallFree,PrecisionFreeW) 0.327 # Summary for c_ali.peaks Total simulated peaks: 650 Number of peaks NOT matched in the Peak List: 150 M score = 0.23 Average shift in HX: 0.006 Average ab-shift in HX: 0.0083(Assignment used: 278) Average shift in X: 0.05 Average ab-shift in X: 0.081(Assignment used: 238) Average shift in HX2: 0.0081 Average ab-shift in HX2: 0.013(Assignment used: 291) #For peaklist c_ali.peaks: Rmax: 5 Model ave Inconsistent score: 0.0584(114/1951) Model 1 Inconsistent score: 0.0625(122/1951) Model 2 Inconsistent score: 0.0584(114/1951) Model 3 Inconsistent score: 0.0615(120/1951) Model 4 Inconsistent score: 0.0641(125/1951) Model 5 Inconsistent score: 0.061(119/1951) Model 6 Inconsistent score: 0.0651(127/1951) Model 7 Inconsistent score: 0.06(117/1951) Model 8 Inconsistent score: 0.0625(122/1951) Model 9 Inconsistent score: 0.0564(110/1951) Model 10 Inconsistent score: 0.0661(129/1951) Model 11 Inconsistent score: 0.062(121/1951) Model 12 Inconsistent score: 0.0661(129/1951) Model 13 Inconsistent score: 0.0595(116/1951) Model 14 Inconsistent score: 0.06(117/1951) Model 15 Inconsistent score: 0.061(119/1951) Model 16 Inconsistent score: 0.061(119/1951) Model 17 Inconsistent score: 0.0595(116/1951) Model 18 Inconsistent score: 0.0605(118/1951) Model 19 Inconsistent score: 0.0579(113/1951) Model 20 Inconsistent score: 0.062(121/1951) Model ave Missing interactions: 0.486 (2.05e+03/4228) weighted: 0.179 (1.96e+06/1.09e+07) <3: 0.15 (78/520) <3w: 0.111 (6.82e+05/6.12e+06) Model 1 Missing interactions: 0.511 (2.31e+03/4517) weighted: 0.223 (2.95e+06/1.32e+07) <3: 0.149 (78/524) <3w: 0.115 (7.11e+05/6.2e+06) Model 2 Missing interactions: 0.505 (2.3e+03/4549) weighted: 0.213 (2.85e+06/1.34e+07) <3: 0.148 (78/526) <3w: 0.108 (6.65e+05/6.16e+06) Model 3 Missing interactions: 0.502 (2.26e+03/4504) weighted: 0.214 (2.81e+06/1.31e+07) <3: 0.149 (78/522) <3w: 0.107 (6.67e+05/6.21e+06) Model 4 Missing interactions: 0.509 (2.29e+03/4499) weighted: 0.214 (2.8e+06/1.31e+07) <3: 0.149 (78/524) <3w: 0.111 (6.89e+05/6.2e+06) Model 5 Missing interactions: 0.514 (2.36e+03/4585) weighted: 0.218 (2.89e+06/1.33e+07) <3: 0.149 (78/522) <3w: 0.11 (6.77e+05/6.16e+06) Model 6 Missing interactions: 0.51 (2.35e+03/4603) weighted: 0.212 (2.88e+06/1.36e+07) <3: 0.149 (78/525) <3w: 0.108 (6.61e+05/6.15e+06) Model 7 Missing interactions: 0.509 (2.37e+03/4655) weighted: 0.212 (2.85e+06/1.34e+07) <3: 0.148 (78/526) <3w: 0.109 (6.77e+05/6.22e+06) Model 8 Missing interactions: 0.51 (2.32e+03/4549) weighted: 0.224 (3e+06/1.34e+07) <3: 0.148 (78/527) <3w: 0.114 (7.12e+05/6.24e+06) Model 9 Missing interactions: 0.511 (2.36e+03/4607) weighted: 0.22 (2.99e+06/1.36e+07) <3: 0.149 (78/523) <3w: 0.109 (6.75e+05/6.2e+06) Model 10 Missing interactions: 0.509 (2.32e+03/4562) weighted: 0.217 (2.93e+06/1.35e+07) <3: 0.149 (78/524) <3w: 0.111 (7.02e+05/6.3e+06) Model 11 Missing interactions: 0.511 (2.34e+03/4572) weighted: 0.217 (3.01e+06/1.38e+07) <3: 0.148 (78/526) <3w: 0.108 (6.71e+05/6.2e+06) Model 12 Missing interactions: 0.51 (2.28e+03/4460) weighted: 0.22 (3.01e+06/1.37e+07) <3: 0.149 (78/525) <3w: 0.111 (6.89e+05/6.23e+06) Model 13 Missing interactions: 0.503 (2.26e+03/4485) weighted: 0.203 (2.66e+06/1.31e+07) <3: 0.149 (78/523) <3w: 0.111 (6.82e+05/6.16e+06) Model 14 Missing interactions: 0.507 (2.32e+03/4586) weighted: 0.207 (2.77e+06/1.34e+07) <3: 0.148 (78/526) <3w: 0.111 (6.82e+05/6.17e+06) Model 15 Missing interactions: 0.511 (2.34e+03/4572) weighted: 0.22 (2.96e+06/1.35e+07) <3: 0.148 (78/527) <3w: 0.113 (6.91e+05/6.13e+06) Model 16 Missing interactions: 0.51 (2.34e+03/4580) weighted: 0.216 (2.94e+06/1.36e+07) <3: 0.149 (78/523) <3w: 0.111 (6.87e+05/6.18e+06) Model 17 Missing interactions: 0.507 (2.33e+03/4591) weighted: 0.21 (2.81e+06/1.34e+07) <3: 0.149 (78/525) <3w: 0.108 (6.64e+05/6.17e+06) Model 18 Missing interactions: 0.511 (2.34e+03/4588) weighted: 0.212 (2.84e+06/1.34e+07) <3: 0.149 (78/522) <3w: 0.11 (6.8e+05/6.2e+06) Model 19 Missing interactions: 0.503 (2.28e+03/4530) weighted: 0.197 (2.64e+06/1.34e+07) <3: 0.149 (78/523) <3w: 0.106 (6.61e+05/6.24e+06) Model 20 Missing interactions: 0.504 (2.26e+03/4482) weighted: 0.217 (2.87e+06/1.33e+07) <3: 0.148 (78/526) <3w: 0.11 (6.84e+05/6.19e+06) Model ave Recall: 0.942 Precision: all: 0.514 allw: 0.821 <3: 0.85 <3w: 0.889 F-measure:(Recall,Precision) 0.665 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.941 Model 1 Recall: 0.937 Precision: all: 0.489 allw: 0.777 <3: 0.851 <3w: 0.885 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.85 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.939 Model 2 Recall: 0.942 Precision: all: 0.495 allw: 0.787 <3: 0.852 <3w: 0.892 F-measure:(Recall,Precision) 0.649 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.943 Model 3 Recall: 0.938 Precision: all: 0.498 allw: 0.786 <3: 0.851 <3w: 0.893 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.856 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.943 Model 4 Recall: 0.936 Precision: all: 0.491 allw: 0.786 <3: 0.851 <3w: 0.889 F-measure:(Recall,Precision) 0.644 F-measure:(Recall,PrecisionW) 0.855 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.941 Model 5 Recall: 0.939 Precision: all: 0.486 allw: 0.782 <3: 0.851 <3w: 0.89 F-measure:(Recall,Precision) 0.64 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.942 Model 6 Recall: 0.935 Precision: all: 0.49 allw: 0.788 <3: 0.851 <3w: 0.892 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.855 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.943 Model 7 Recall: 0.94 Precision: all: 0.491 allw: 0.788 <3: 0.852 <3w: 0.891 F-measure:(Recall,Precision) 0.645 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.942 Model 8 Recall: 0.937 Precision: all: 0.49 allw: 0.776 <3: 0.852 <3w: 0.886 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.849 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.939 Model 9 Recall: 0.944 Precision: all: 0.489 allw: 0.78 <3: 0.851 <3w: 0.891 F-measure:(Recall,Precision) 0.644 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.942 Model 10 Recall: 0.934 Precision: all: 0.491 allw: 0.783 <3: 0.851 <3w: 0.889 F-measure:(Recall,Precision) 0.644 F-measure:(Recall,PrecisionW) 0.852 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.941 Model 11 Recall: 0.938 Precision: all: 0.489 allw: 0.783 <3: 0.852 <3w: 0.892 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.853 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.943 Model 12 Recall: 0.934 Precision: all: 0.49 allw: 0.78 <3: 0.851 <3w: 0.889 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.85 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.941 Model 13 Recall: 0.941 Precision: all: 0.497 allw: 0.797 <3: 0.851 <3w: 0.889 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.863 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.941 Model 14 Recall: 0.94 Precision: all: 0.493 allw: 0.793 <3: 0.852 <3w: 0.889 F-measure:(Recall,Precision) 0.647 F-measure:(Recall,PrecisionW) 0.861 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.941 Model 15 Recall: 0.939 Precision: all: 0.489 allw: 0.78 <3: 0.852 <3w: 0.887 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.852 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.94 Model 16 Recall: 0.939 Precision: all: 0.49 allw: 0.784 <3: 0.851 <3w: 0.889 F-measure:(Recall,Precision) 0.644 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.941 Model 17 Recall: 0.941 Precision: all: 0.493 allw: 0.79 <3: 0.851 <3w: 0.892 F-measure:(Recall,Precision) 0.647 F-measure:(Recall,PrecisionW) 0.859 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.943 Model 18 Recall: 0.94 Precision: all: 0.489 allw: 0.788 <3: 0.851 <3w: 0.89 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.942 Model 19 Recall: 0.942 Precision: all: 0.497 allw: 0.803 <3: 0.851 <3w: 0.894 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.867 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.944 Model 20 Recall: 0.938 Precision: all: 0.496 allw: 0.783 <3: 0.852 <3w: 0.89 F-measure:(Recall,Precision) 0.649 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) 0.92 F-measure:(0,PrecisionIdealW) 0.942 For freely-rotating-chain model: Model ave Inconsistent score: 0.39(761/1951) Model ave Missing interactions: 0.392 (670/1710) weighted: 0.208 (2.7e+05/1.3e+06) <3: 0.151 (78/517) <3w: 0.134 (1.27e+05/9.52e+05) Recall: 0.61 Precision: all: 0.608 allw: 0.792 F-measure:(RecallFree,PrecisionFree) 0.609 F-measure:(ReallFree,PrecisionFreeW) 0.689 Final M-score 0.212 177/833 Model ave Final Recall-score for input query structures: 0.951 Final Precision-score for input query structures: 0.842 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.897 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.893 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.765 Model 1 Final Recall-score for input query structures: 0.949 Final Precision-score for input query structures: 0.795 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.895 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.866 F-score of ideal true structures: 0.945 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.649 Model 2 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.803 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.9 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.947 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.67 Model 3 Final Recall-score for input query structures: 0.95 Final Precision-score for input query structures: 0.802 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.901 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.948 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.658 Model 4 Final Recall-score for input query structures: 0.949 Final Precision-score for input query structures: 0.805 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.897 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.871 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.668 Model 5 Final Recall-score for input query structures: 0.952 Final Precision-score for input query structures: 0.801 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.664 Model 6 Final Recall-score for input query structures: 0.949 Final Precision-score for input query structures: 0.806 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.9 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.948 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.667 Model 7 Final Recall-score for input query structures: 0.955 Final Precision-score for input query structures: 0.806 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.9 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.874 F-score of ideal true structures: 0.947 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.678 Model 8 Final Recall-score for input query structures: 0.951 Final Precision-score for input query structures: 0.798 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.894 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.868 F-score of ideal true structures: 0.944 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.661 Model 9 Final Recall-score for input query structures: 0.954 Final Precision-score for input query structures: 0.799 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.664 Model 10 Final Recall-score for input query structures: 0.946 Final Precision-score for input query structures: 0.805 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.897 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.664 Model 11 Final Recall-score for input query structures: 0.95 Final Precision-score for input query structures: 0.801 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.869 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.659 Model 12 Final Recall-score for input query structures: 0.948 Final Precision-score for input query structures: 0.802 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.869 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.659 Model 13 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.816 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.897 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.879 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.704 Model 14 Final Recall-score for input query structures: 0.954 Final Precision-score for input query structures: 0.811 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.897 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.695 Model 15 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.803 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.894 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.944 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.679 Model 16 Final Recall-score for input query structures: 0.949 Final Precision-score for input query structures: 0.8 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.868 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.655 Model 17 Final Recall-score for input query structures: 0.952 Final Precision-score for input query structures: 0.809 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.901 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.875 F-score of ideal true structures: 0.948 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.68 Model 18 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.806 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.898 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.873 F-score of ideal true structures: 0.946 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.677 Model 19 Final Recall-score for input query structures: 0.954 Final Precision-score for input query structures: 0.82 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.901 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.882 F-score of ideal true structures: 0.948 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.711 Model 20 Final Recall-score for input query structures: 0.95 Final Precision-score for input query structures: 0.796 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.896 Final Recall-score for freely-rotating-chain model: 0.643 Final Precision-score for freely-rotating-chain model: 0.818 Summary: F-score of input query structures: 0.866 F-score of ideal true structures: 0.945 F-score of freely-rotating-chain model: 0.72 DP-Score: 0.649 Statistics: =========== NOESY_Assign: User CPU Time: 79.2 sec. Syst CPU Time: 0.82 sec. Other Processes: User CPU Time: 0.69 sec. Syst CPU Time: 0.06 sec. Total Elapsed Time: 80.8 sec.