# created by ASDP Version 1.0 Copyright(C) 2010 # Thu May 9 21:36:46 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/CCR55_R3_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q CCR55_R3_em_bcr3.pdb.iupac # Summary for ali.peaks Total simulated peaks: 921 Number of peaks NOT matched in the Peak List: 550 M score = 0.6 Average shift in HX: -0.0034 Average ab-shift in HX: 0.0058(Assignment used: 174) Average shift in X: -0.046 Average ab-shift in X: 0.057(Assignment used: 122) Average shift in HX2: 0.00018 Average ab-shift in HX2: 0.0072(Assignment used: 262) Input error: M-score > 0.5 # Summary for aro.peaks Total simulated peaks: 21 Number of peaks NOT matched in the Peak List: 0 M score = 0 Average shift in HX: 0.00017 Average ab-shift in HX: 0.0014(Assignment used: 12) Average shift in X: 0.0049 Average ab-shift in X: 0.016(Assignment used: 12) Average shift in HX2: 0.0019 Average ab-shift in HX2: 0.0037(Assignment used: 19) #For peaklist aro.peaks: Rmax: 5 Model ave Inconsistent score: 0.0698(15/215) Model 1 Inconsistent score: 0.0605(13/215) Model 2 Inconsistent score: 0.0698(15/215) Model 3 Inconsistent score: 0.0651(14/215) Model 4 Inconsistent score: 0.0605(13/215) Model 5 Inconsistent score: 0.0837(18/215) Model 6 Inconsistent score: 0.0744(16/215) Model 7 Inconsistent score: 0.0605(13/215) Model 8 Inconsistent score: 0.0837(18/215) Model 9 Inconsistent score: 0.0977(21/215) Model 10 Inconsistent score: 0.093(20/215) Model 11 Inconsistent score: 0.093(20/215) Model 12 Inconsistent score: 0.0465(10/215) Model 13 Inconsistent score: 0.0744(16/215) Model 14 Inconsistent score: 0.0837(18/215) Model 15 Inconsistent score: 0.0512(11/215) Model 16 Inconsistent score: 0.0884(19/215) Model 17 Inconsistent score: 0.0837(18/215) Model 18 Inconsistent score: 0.0651(14/215) Model 19 Inconsistent score: 0.093(20/215) Model 20 Inconsistent score: 0.0744(16/215) Model ave Missing interactions: 0.471 (156/331) weighted: 0.141 (4.94e+04/3.52e+05) <3: 0.263 (10/38) <3w: 0.0884 (1.14e+04/1.29e+05) Model 1 Missing interactions: 0.552 (229/415) weighted: 0.21 (1.25e+05/5.94e+05) <3: 0.229 (8/35) <3w: 0.0879 (1.13e+04/1.28e+05) Model 2 Missing interactions: 0.582 (258/443) weighted: 0.262 (1.82e+05/6.94e+05) <3: 0.211 (8/38) <3w: 0.0874 (1.13e+04/1.29e+05) Model 3 Missing interactions: 0.55 (230/418) weighted: 0.165 (9.27e+04/5.63e+05) <3: 0.229 (8/35) <3w: 0.0874 (1.13e+04/1.29e+05) Model 4 Missing interactions: 0.617 (303/491) weighted: 0.291 (2.2e+05/7.56e+05) <3: 0.216 (8/37) <3w: 0.0878 (1.13e+04/1.29e+05) Model 5 Missing interactions: 0.576 (249/432) weighted: 0.226 (1.54e+05/6.8e+05) <3: 0.212 (7/33) <3w: 0.0874 (1.12e+04/1.28e+05) Model 6 Missing interactions: 0.609 (269/442) weighted: 0.323 (2.08e+05/6.45e+05) <3: 0.229 (8/35) <3w: 0.0879 (1.13e+04/1.28e+05) Model 7 Missing interactions: 0.571 (242/424) weighted: 0.229 (1.44e+05/6.29e+05) <3: 0.242 (8/33) <3w: 0.0879 (1.13e+04/1.28e+05) Model 8 Missing interactions: 0.614 (288/469) weighted: 0.243 (1.71e+05/7.04e+05) <3: 0.206 (7/34) <3w: 0.0873 (1.12e+04/1.28e+05) Model 9 Missing interactions: 0.602 (272/452) weighted: 0.331 (2.35e+05/7.11e+05) <3: 0.25 (9/36) <3w: 0.0879 (1.13e+04/1.29e+05) Model 10 Missing interactions: 0.59 (263/446) weighted: 0.223 (1.42e+05/6.4e+05) <3: 0.2 (7/35) <3w: 0.0873 (1.12e+04/1.28e+05) Model 11 Missing interactions: 0.589 (272/462) weighted: 0.253 (1.62e+05/6.39e+05) <3: 0.216 (8/37) <3w: 0.0876 (1.13e+04/1.29e+05) Model 12 Missing interactions: 0.565 (252/446) weighted: 0.197 (1.2e+05/6.07e+05) <3: 0.265 (9/34) <3w: 0.0886 (1.13e+04/1.28e+05) Model 13 Missing interactions: 0.593 (270/455) weighted: 0.259 (1.73e+05/6.69e+05) <3: 0.219 (7/32) <3w: 0.0868 (1.12e+04/1.29e+05) Model 14 Missing interactions: 0.567 (244/430) weighted: 0.24 (1.63e+05/6.79e+05) <3: 0.229 (8/35) <3w: 0.0878 (1.13e+04/1.29e+05) Model 15 Missing interactions: 0.563 (249/442) weighted: 0.301 (1.99e+05/6.6e+05) <3: 0.222 (8/36) <3w: 0.0866 (1.13e+04/1.3e+05) Model 16 Missing interactions: 0.592 (265/448) weighted: 0.224 (1.51e+05/6.78e+05) <3: 0.242 (8/33) <3w: 0.0878 (1.13e+04/1.29e+05) Model 17 Missing interactions: 0.563 (238/423) weighted: 0.238 (1.62e+05/6.8e+05) <3: 0.235 (8/34) <3w: 0.088 (1.13e+04/1.28e+05) Model 18 Missing interactions: 0.56 (234/418) weighted: 0.222 (1.49e+05/6.71e+05) <3: 0.212 (7/33) <3w: 0.087 (1.12e+04/1.29e+05) Model 19 Missing interactions: 0.57 (236/414) weighted: 0.226 (1.49e+05/6.57e+05) <3: 0.235 (8/34) <3w: 0.0876 (1.13e+04/1.29e+05) Model 20 Missing interactions: 0.6 (277/462) weighted: 0.228 (1.56e+05/6.82e+05) <3: 0.222 (8/36) <3w: 0.0876 (1.13e+04/1.29e+05) Model ave Recall: 0.93 Precision: all: 0.529 allw: 0.859 <3: 0.737 <3w: 0.912 F-measure:(Recall,Precision) 0.674 F-measure:(Recall,PrecisionW) 0.893 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.954 Model 1 Recall: 0.94 Precision: all: 0.448 allw: 0.79 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.607 F-measure:(Recall,PrecisionW) 0.858 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 2 Recall: 0.93 Precision: all: 0.418 allw: 0.738 <3: 0.789 <3w: 0.913 F-measure:(Recall,Precision) 0.576 F-measure:(Recall,PrecisionW) 0.823 F-measure:(0,PrecisionIdeal) 0.882 F-measure:(0,PrecisionIdealW) 0.954 Model 3 Recall: 0.935 Precision: all: 0.45 allw: 0.835 <3: 0.771 <3w: 0.913 F-measure:(Recall,Precision) 0.607 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 4 Recall: 0.94 Precision: all: 0.383 allw: 0.709 <3: 0.784 <3w: 0.912 F-measure:(Recall,Precision) 0.544 F-measure:(Recall,PrecisionW) 0.808 F-measure:(0,PrecisionIdeal) 0.879 F-measure:(0,PrecisionIdealW) 0.954 Model 5 Recall: 0.916 Precision: all: 0.424 allw: 0.774 <3: 0.788 <3w: 0.913 F-measure:(Recall,Precision) 0.579 F-measure:(Recall,PrecisionW) 0.839 F-measure:(0,PrecisionIdeal) 0.881 F-measure:(0,PrecisionIdealW) 0.954 Model 6 Recall: 0.926 Precision: all: 0.391 allw: 0.677 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.55 F-measure:(Recall,PrecisionW) 0.782 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 7 Recall: 0.94 Precision: all: 0.429 allw: 0.771 <3: 0.758 <3w: 0.912 F-measure:(Recall,Precision) 0.589 F-measure:(Recall,PrecisionW) 0.847 F-measure:(0,PrecisionIdeal) 0.862 F-measure:(0,PrecisionIdealW) 0.954 Model 8 Recall: 0.916 Precision: all: 0.386 allw: 0.757 <3: 0.794 <3w: 0.913 F-measure:(Recall,Precision) 0.543 F-measure:(Recall,PrecisionW) 0.829 F-measure:(0,PrecisionIdeal) 0.885 F-measure:(0,PrecisionIdealW) 0.954 Model 9 Recall: 0.902 Precision: all: 0.398 allw: 0.669 <3: 0.75 <3w: 0.912 F-measure:(Recall,Precision) 0.553 F-measure:(Recall,PrecisionW) 0.769 F-measure:(0,PrecisionIdeal) 0.857 F-measure:(0,PrecisionIdealW) 0.954 Model 10 Recall: 0.907 Precision: all: 0.41 allw: 0.777 <3: 0.8 <3w: 0.913 F-measure:(Recall,Precision) 0.565 F-measure:(Recall,PrecisionW) 0.837 F-measure:(0,PrecisionIdeal) 0.889 F-measure:(0,PrecisionIdealW) 0.954 Model 11 Recall: 0.907 Precision: all: 0.411 allw: 0.747 <3: 0.784 <3w: 0.912 F-measure:(Recall,Precision) 0.566 F-measure:(Recall,PrecisionW) 0.819 F-measure:(0,PrecisionIdeal) 0.879 F-measure:(0,PrecisionIdealW) 0.954 Model 12 Recall: 0.953 Precision: all: 0.435 allw: 0.803 <3: 0.735 <3w: 0.911 F-measure:(Recall,Precision) 0.597 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.847 F-measure:(0,PrecisionIdealW) 0.954 Model 13 Recall: 0.926 Precision: all: 0.407 allw: 0.741 <3: 0.781 <3w: 0.913 F-measure:(Recall,Precision) 0.565 F-measure:(Recall,PrecisionW) 0.823 F-measure:(0,PrecisionIdeal) 0.877 F-measure:(0,PrecisionIdealW) 0.955 Model 14 Recall: 0.916 Precision: all: 0.433 allw: 0.76 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.588 F-measure:(Recall,PrecisionW) 0.831 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 15 Recall: 0.949 Precision: all: 0.437 allw: 0.699 <3: 0.778 <3w: 0.913 F-measure:(Recall,Precision) 0.598 F-measure:(Recall,PrecisionW) 0.805 F-measure:(0,PrecisionIdeal) 0.875 F-measure:(0,PrecisionIdealW) 0.955 Model 16 Recall: 0.912 Precision: all: 0.408 allw: 0.776 <3: 0.758 <3w: 0.912 F-measure:(Recall,Precision) 0.564 F-measure:(Recall,PrecisionW) 0.839 F-measure:(0,PrecisionIdeal) 0.862 F-measure:(0,PrecisionIdealW) 0.954 Model 17 Recall: 0.916 Precision: all: 0.437 allw: 0.762 <3: 0.765 <3w: 0.912 F-measure:(Recall,Precision) 0.592 F-measure:(Recall,PrecisionW) 0.832 F-measure:(0,PrecisionIdeal) 0.867 F-measure:(0,PrecisionIdealW) 0.954 Model 18 Recall: 0.935 Precision: all: 0.44 allw: 0.778 <3: 0.788 <3w: 0.913 F-measure:(Recall,Precision) 0.599 F-measure:(Recall,PrecisionW) 0.849 F-measure:(0,PrecisionIdeal) 0.881 F-measure:(0,PrecisionIdealW) 0.955 Model 19 Recall: 0.907 Precision: all: 0.43 allw: 0.774 <3: 0.765 <3w: 0.912 F-measure:(Recall,Precision) 0.583 F-measure:(Recall,PrecisionW) 0.835 F-measure:(0,PrecisionIdeal) 0.867 F-measure:(0,PrecisionIdealW) 0.954 Model 20 Recall: 0.926 Precision: all: 0.4 allw: 0.772 <3: 0.778 <3w: 0.912 F-measure:(Recall,Precision) 0.559 F-measure:(Recall,PrecisionW) 0.842 F-measure:(0,PrecisionIdeal) 0.875 F-measure:(0,PrecisionIdealW) 0.954 For freely-rotating-chain model: Model ave Inconsistent score: 0.614(132/215) Model ave Missing interactions: 0.442 (46/104) weighted: 0.49 (3.03e+04/6.18e+04) <3: 0.419 (18/43) <3w: 0.515 (2.72e+04/5.29e+04) Recall: 0.386 Precision: all: 0.558 allw: 0.51 F-measure:(RecallFree,PrecisionFree) 0.456 F-measure:(ReallFree,PrecisionFreeW) 0.439 Final M-score 0 0/21 Model ave Final Recall-score for input query structures: 0.93 Final Precision-score for input query structures: 0.859 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.893 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.882 Model 1 Final Recall-score for input query structures: 0.94 Final Precision-score for input query structures: 0.79 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.858 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.814 Model 2 Final Recall-score for input query structures: 0.93 Final Precision-score for input query structures: 0.738 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.823 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.746 Model 3 Final Recall-score for input query structures: 0.935 Final Precision-score for input query structures: 0.835 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.882 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.86 Model 4 Final Recall-score for input query structures: 0.94 Final Precision-score for input query structures: 0.709 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.808 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.717 Model 5 Final Recall-score for input query structures: 0.916 Final Precision-score for input query structures: 0.774 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.839 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.777 Model 6 Final Recall-score for input query structures: 0.926 Final Precision-score for input query structures: 0.677 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.782 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.666 Model 7 Final Recall-score for input query structures: 0.94 Final Precision-score for input query structures: 0.771 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.847 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.792 Model 8 Final Recall-score for input query structures: 0.916 Final Precision-score for input query structures: 0.757 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.829 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.757 Model 9 Final Recall-score for input query structures: 0.902 Final Precision-score for input query structures: 0.669 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.769 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.641 Model 10 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.777 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.837 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.773 Model 11 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.747 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.819 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.738 Model 12 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: 0.911 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.841 Model 13 Final Recall-score for input query structures: 0.926 Final Precision-score for input query structures: 0.741 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.823 F-score of ideal true structures: 0.955 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.744 Model 14 Final Recall-score for input query structures: 0.916 Final Precision-score for input query structures: 0.76 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.831 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.761 Model 15 Final Recall-score for input query structures: 0.949 Final Precision-score for input query structures: 0.699 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.805 F-score of ideal true structures: 0.955 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.709 Model 16 Final Recall-score for input query structures: 0.912 Final Precision-score for input query structures: 0.776 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.839 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.777 Model 17 Final Recall-score for input query structures: 0.916 Final Precision-score for input query structures: 0.762 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.832 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.763 Model 18 Final Recall-score for input query structures: 0.935 Final Precision-score for input query structures: 0.778 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.849 F-score of ideal true structures: 0.955 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.795 Model 19 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.774 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.835 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.769 Model 20 Final Recall-score for input query structures: 0.926 Final Precision-score for input query structures: 0.772 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 Final Recall-score for freely-rotating-chain model: 0.386 Final Precision-score for freely-rotating-chain model: 0.51 Summary: F-score of input query structures: 0.842 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.783 Statistics: =========== NOESY_Assign: User CPU Time: 4.26 sec. Syst CPU Time: 0.11 sec. Other Processes: User CPU Time: 0.24 sec. Syst CPU Time: 0.02 sec. Total Elapsed Time: 4.65 sec.