# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 02:30:07 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/DRR147D_R3_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q DRR147D_R3_em_bcr3.pdb.iupac # Summary for simnoesy.peaks Total simulated peaks: 921 Number of peaks NOT matched in the Peak List: 1 M score = 0.0011 Average shift in HX: 6.3e-05 Average ab-shift in HX: 0.00077(Assignment used: 499) Average shift in X: -2.6e-05 Average ab-shift in X: 0.00044(Assignment used: 384) Average shift in HX2: 4.9e-05 Average ab-shift in HX2: 0.00068(Assignment used: 598) #For peaklist simnoesy.peaks: Rmax: 5 Model ave Inconsistent score: 0.107(635/5931) Model 1 Inconsistent score: 0.0956(567/5931) Model 2 Inconsistent score: 0.0981(582/5931) Model 3 Inconsistent score: 0.0976(579/5931) Model 4 Inconsistent score: 0.0966(573/5931) Model 5 Inconsistent score: 0.0887(526/5931) Model 6 Inconsistent score: 0.0867(514/5931) Model 7 Inconsistent score: 0.0863(512/5931) Model 8 Inconsistent score: 0.0887(526/5931) Model 9 Inconsistent score: 0.0953(565/5931) Model 10 Inconsistent score: 0.0916(543/5931) Model 11 Inconsistent score: 0.0883(524/5931) Model 12 Inconsistent score: 0.099(587/5931) Model 13 Inconsistent score: 0.0937(556/5931) Model 14 Inconsistent score: 0.0916(543/5931) Model 15 Inconsistent score: 0.0912(541/5931) Model 16 Inconsistent score: 0.0873(518/5931) Model 17 Inconsistent score: 0.0951(564/5931) Model 18 Inconsistent score: 0.0878(521/5931) Model 19 Inconsistent score: 0.0931(552/5931) Model 20 Inconsistent score: 0.0895(531/5931) Model ave Missing interactions: 0.41 (1.75e+03/4276) weighted: 0.057 (7.17e+05/1.26e+07) <3: 0.00269 (2/743) <3w: 0.0039 (3.21e+04/8.22e+06) Model 1 Missing interactions: 0.457 (2.47e+03/5410) weighted: 0.146 (2.47e+06/1.69e+07) <3: 0.00266 (2/753) <3w: 0.00374 (3.12e+04/8.34e+06) Model 2 Missing interactions: 0.478 (2.6e+03/5434) weighted: 0.169 (2.95e+06/1.75e+07) <3: 0.00264 (2/757) <3w: 0.00369 (3.13e+04/8.48e+06) Model 3 Missing interactions: 0.484 (2.73e+03/5645) weighted: 0.177 (3.19e+06/1.8e+07) <3: 0.00266 (2/753) <3w: 0.00375 (3.15e+04/8.39e+06) Model 4 Missing interactions: 0.482 (2.62e+03/5437) weighted: 0.162 (2.72e+06/1.68e+07) <3: 0.00268 (2/746) <3w: 0.00373 (3.12e+04/8.38e+06) Model 5 Missing interactions: 0.483 (2.79e+03/5770) weighted: 0.175 (3.19e+06/1.82e+07) <3: 0.00263 (2/761) <3w: 0.00374 (3.16e+04/8.45e+06) Model 6 Missing interactions: 0.471 (2.6e+03/5525) weighted: 0.162 (2.9e+06/1.78e+07) <3: 0.00264 (2/757) <3w: 0.00372 (3.12e+04/8.39e+06) Model 7 Missing interactions: 0.489 (2.82e+03/5771) weighted: 0.164 (2.99e+06/1.82e+07) <3: 0.00264 (2/757) <3w: 0.0037 (3.13e+04/8.45e+06) Model 8 Missing interactions: 0.481 (2.74e+03/5706) weighted: 0.167 (2.98e+06/1.79e+07) <3: 0.00262 (2/763) <3w: 0.00367 (3.12e+04/8.5e+06) Model 9 Missing interactions: 0.487 (2.74e+03/5633) weighted: 0.181 (3.22e+06/1.78e+07) <3: 0.00261 (2/765) <3w: 0.00367 (3.11e+04/8.48e+06) Model 10 Missing interactions: 0.479 (2.74e+03/5709) weighted: 0.17 (3.04e+06/1.79e+07) <3: 0.00266 (2/753) <3w: 0.00368 (3.12e+04/8.47e+06) Model 11 Missing interactions: 0.472 (2.64e+03/5588) weighted: 0.156 (2.73e+06/1.75e+07) <3: 0.00266 (2/752) <3w: 0.00373 (3.12e+04/8.37e+06) Model 12 Missing interactions: 0.48 (2.7e+03/5616) weighted: 0.162 (2.87e+06/1.77e+07) <3: 0.00263 (2/760) <3w: 0.0037 (3.13e+04/8.45e+06) Model 13 Missing interactions: 0.475 (2.68e+03/5641) weighted: 0.165 (2.98e+06/1.81e+07) <3: 0.00262 (2/764) <3w: 0.00369 (3.12e+04/8.45e+06) Model 14 Missing interactions: 0.461 (2.52e+03/5453) weighted: 0.143 (2.47e+06/1.72e+07) <3: 0.00266 (2/751) <3w: 0.00362 (3.12e+04/8.61e+06) Model 15 Missing interactions: 0.49 (2.8e+03/5724) weighted: 0.163 (2.89e+06/1.77e+07) <3: 0.00264 (2/758) <3w: 0.00401 (3.38e+04/8.43e+06) Model 16 Missing interactions: 0.481 (2.74e+03/5698) weighted: 0.169 (2.95e+06/1.75e+07) <3: 0.00265 (2/754) <3w: 0.00373 (3.13e+04/8.4e+06) Model 17 Missing interactions: 0.475 (2.71e+03/5703) weighted: 0.171 (3.08e+06/1.81e+07) <3: 0.00261 (2/767) <3w: 0.00365 (3.12e+04/8.55e+06) Model 18 Missing interactions: 0.48 (2.78e+03/5783) weighted: 0.18 (3.28e+06/1.82e+07) <3: 0.00265 (2/756) <3w: 0.0037 (3.11e+04/8.41e+06) Model 19 Missing interactions: 0.481 (2.69e+03/5592) weighted: 0.164 (2.89e+06/1.76e+07) <3: 0.00265 (2/754) <3w: 0.00398 (3.37e+04/8.47e+06) Model 20 Missing interactions: 0.481 (2.7e+03/5623) weighted: 0.158 (2.79e+06/1.77e+07) <3: 0.00266 (2/753) <3w: 0.00368 (3.12e+04/8.48e+06) Model ave Recall: 0.893 Precision: all: 0.59 allw: 0.943 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.711 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 1 Recall: 0.904 Precision: all: 0.543 allw: 0.854 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.679 F-measure:(Recall,PrecisionW) 0.878 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 2 Recall: 0.902 Precision: all: 0.522 allw: 0.831 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.661 F-measure:(Recall,PrecisionW) 0.865 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 3 Recall: 0.902 Precision: all: 0.516 allw: 0.823 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.656 F-measure:(Recall,PrecisionW) 0.861 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 4 Recall: 0.903 Precision: all: 0.518 allw: 0.838 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.659 F-measure:(Recall,PrecisionW) 0.87 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 5 Recall: 0.911 Precision: all: 0.517 allw: 0.825 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.66 F-measure:(Recall,PrecisionW) 0.866 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 6 Recall: 0.913 Precision: all: 0.529 allw: 0.838 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.67 F-measure:(Recall,PrecisionW) 0.874 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 7 Recall: 0.914 Precision: all: 0.511 allw: 0.836 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.655 F-measure:(Recall,PrecisionW) 0.873 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 8 Recall: 0.911 Precision: all: 0.519 allw: 0.833 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.662 F-measure:(Recall,PrecisionW) 0.871 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 9 Recall: 0.905 Precision: all: 0.513 allw: 0.819 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.655 F-measure:(Recall,PrecisionW) 0.86 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 10 Recall: 0.908 Precision: all: 0.521 allw: 0.83 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.662 F-measure:(Recall,PrecisionW) 0.867 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 11 Recall: 0.912 Precision: all: 0.528 allw: 0.844 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.668 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 12 Recall: 0.901 Precision: all: 0.52 allw: 0.838 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.659 F-measure:(Recall,PrecisionW) 0.868 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 13 Recall: 0.906 Precision: all: 0.525 allw: 0.835 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.665 F-measure:(Recall,PrecisionW) 0.869 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 14 Recall: 0.908 Precision: all: 0.539 allw: 0.857 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.676 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 15 Recall: 0.909 Precision: all: 0.51 allw: 0.837 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.654 F-measure:(Recall,PrecisionW) 0.871 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 16 Recall: 0.913 Precision: all: 0.519 allw: 0.831 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.662 F-measure:(Recall,PrecisionW) 0.87 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 17 Recall: 0.905 Precision: all: 0.525 allw: 0.829 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.664 F-measure:(Recall,PrecisionW) 0.865 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 18 Recall: 0.912 Precision: all: 0.52 allw: 0.82 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.662 F-measure:(Recall,PrecisionW) 0.864 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 19 Recall: 0.907 Precision: all: 0.519 allw: 0.836 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.66 F-measure:(Recall,PrecisionW) 0.87 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 20 Recall: 0.91 Precision: all: 0.519 allw: 0.842 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.661 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 For freely-rotating-chain model: Model ave Inconsistent score: 0.327(1937/5931) Model ave Missing interactions: 0.238 (524/2206) weighted: 0.0582 (1e+05/1.72e+06) <3: 0.00276 (2/724) <3w: 0.00419 (5.56e+03/1.33e+06) Recall: 0.673 Precision: all: 0.762 allw: 0.942 F-measure:(RecallFree,PrecisionFree) 0.715 F-measure:(ReallFree,PrecisionFreeW) 0.785 Final M-score 0.00109 1/921 Model ave Final Recall-score for input query structures: 0.893 Final Precision-score for input query structures: 0.943 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.917 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.62 Model 1 Final Recall-score for input query structures: 0.904 Final Precision-score for input query structures: 0.854 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.878 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.437 Model 2 Final Recall-score for input query structures: 0.902 Final Precision-score for input query structures: 0.831 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.865 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.376 Model 3 Final Recall-score for input query structures: 0.902 Final Precision-score for input query structures: 0.823 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.861 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.357 Model 4 Final Recall-score for input query structures: 0.903 Final Precision-score for input query structures: 0.838 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.399 Model 5 Final Recall-score for input query structures: 0.911 Final Precision-score for input query structures: 0.825 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.866 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.38 Model 6 Final Recall-score for input query structures: 0.913 Final Precision-score for input query structures: 0.838 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.874 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.418 Model 7 Final Recall-score for input query structures: 0.914 Final Precision-score for input query structures: 0.836 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.873 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.413 Model 8 Final Recall-score for input query structures: 0.911 Final Precision-score for input query structures: 0.833 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.871 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.404 Model 9 Final Recall-score for input query structures: 0.905 Final Precision-score for input query structures: 0.819 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.86 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.352 Model 10 Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.83 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.867 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.385 Model 11 Final Recall-score for input query structures: 0.912 Final Precision-score for input query structures: 0.844 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.432 Model 12 Final Recall-score for input query structures: 0.901 Final Precision-score for input query structures: 0.838 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.868 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.39 Model 13 Final Recall-score for input query structures: 0.906 Final Precision-score for input query structures: 0.835 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.869 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.394 Model 14 Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.857 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.882 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.455 Model 15 Final Recall-score for input query structures: 0.909 Final Precision-score for input query structures: 0.837 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.871 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.404 Model 16 Final Recall-score for input query structures: 0.913 Final Precision-score for input query structures: 0.831 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.399 Model 17 Final Recall-score for input query structures: 0.905 Final Precision-score for input query structures: 0.829 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.865 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.376 Model 18 Final Recall-score for input query structures: 0.912 Final Precision-score for input query structures: 0.82 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.864 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.371 Model 19 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.836 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.87 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.399 Model 20 Final Recall-score for input query structures: 0.91 Final Precision-score for input query structures: 0.842 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.875 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.423 Statistics: =========== NOESY_Assign: User CPU Time: 92.3 sec. Syst CPU Time: 1.69 sec. Other Processes: User CPU Time: 1.2 sec. Syst CPU Time: 0.07 sec. Total Elapsed Time: 95.4 sec.