# created by ASDP Version 1.0 Copyright(C) 2010 # Thu May 9 21:50:03 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/CCR55_R3Cons_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q CCR55_R3Cons_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: 0.0186(4/215) Model 1 Inconsistent score: 0.0279(6/215) Model 2 Inconsistent score: 0.0186(4/215) Model 3 Inconsistent score: 0.0093(2/215) Model 4 Inconsistent score: 0.0233(5/215) Model 5 Inconsistent score: 0.0326(7/215) Model 6 Inconsistent score: 0.0093(2/215) Model 7 Inconsistent score: 0.0279(6/215) Model 8 Inconsistent score: 0.0279(6/215) Model 9 Inconsistent score: 0.0372(8/215) Model 10 Inconsistent score: 0.0186(4/215) Model 11 Inconsistent score: 0.0326(7/215) Model 12 Inconsistent score: 0.0326(7/215) Model 13 Inconsistent score: 0.0186(4/215) Model 14 Inconsistent score: 0.0233(5/215) Model 15 Inconsistent score: 0.0372(8/215) Model 16 Inconsistent score: 0.0233(5/215) Model 17 Inconsistent score: 0.0279(6/215) Model 18 Inconsistent score: 0.0326(7/215) Model 19 Inconsistent score: 0.0419(9/215) Model 20 Inconsistent score: 0.0186(4/215) Model ave Missing interactions: 0.491 (186/379) weighted: 0.142 (5.82e+04/4.11e+05) <3: 0.263 (10/38) <3w: 0.0841 (1.08e+04/1.28e+05) Model 1 Missing interactions: 0.564 (251/445) weighted: 0.189 (1.33e+05/7.02e+05) <3: 0.229 (8/35) <3w: 0.0872 (1.13e+04/1.29e+05) Model 2 Missing interactions: 0.579 (265/458) weighted: 0.179 (1.27e+05/7.07e+05) <3: 0.25 (9/36) <3w: 0.0867 (1.14e+04/1.31e+05) Model 3 Missing interactions: 0.562 (253/450) weighted: 0.187 (1.23e+05/6.57e+05) <3: 0.25 (9/36) <3w: 0.0869 (1.14e+04/1.31e+05) Model 4 Missing interactions: 0.573 (258/450) weighted: 0.17 (1.24e+05/7.3e+05) <3: 0.25 (9/36) <3w: 0.0882 (1.14e+04/1.29e+05) Model 5 Missing interactions: 0.57 (253/444) weighted: 0.14 (9.06e+04/6.48e+05) <3: 0.235 (8/34) <3w: 0.0878 (1.13e+04/1.29e+05) Model 6 Missing interactions: 0.543 (234/431) weighted: 0.146 (9.5e+04/6.49e+05) <3: 0.263 (10/38) <3w: 0.08 (1.02e+04/1.28e+05) Model 7 Missing interactions: 0.567 (250/441) weighted: 0.177 (1.12e+05/6.35e+05) <3: 0.229 (8/35) <3w: 0.0881 (1.13e+04/1.28e+05) Model 8 Missing interactions: 0.557 (239/429) weighted: 0.199 (1.28e+05/6.45e+05) <3: 0.243 (9/37) <3w: 0.0875 (1.14e+04/1.3e+05) Model 9 Missing interactions: 0.583 (264/453) weighted: 0.261 (1.76e+05/6.73e+05) <3: 0.243 (9/37) <3w: 0.0873 (1.14e+04/1.3e+05) Model 10 Missing interactions: 0.551 (239/434) weighted: 0.209 (1.41e+05/6.77e+05) <3: 0.222 (8/36) <3w: 0.0794 (1.01e+04/1.27e+05) Model 11 Missing interactions: 0.563 (246/437) weighted: 0.201 (1.27e+05/6.31e+05) <3: 0.229 (8/35) <3w: 0.0881 (1.13e+04/1.28e+05) Model 12 Missing interactions: 0.571 (249/436) weighted: 0.181 (1.21e+05/6.72e+05) <3: 0.229 (8/35) <3w: 0.0877 (1.13e+04/1.29e+05) Model 13 Missing interactions: 0.55 (236/429) weighted: 0.15 (8.59e+04/5.72e+05) <3: 0.257 (9/35) <3w: 0.0876 (1.14e+04/1.3e+05) Model 14 Missing interactions: 0.539 (227/421) weighted: 0.222 (1.58e+05/7.11e+05) <3: 0.263 (10/38) <3w: 0.08 (1.02e+04/1.28e+05) Model 15 Missing interactions: 0.554 (240/433) weighted: 0.122 (7.8e+04/6.37e+05) <3: 0.257 (9/35) <3w: 0.0803 (1.02e+04/1.27e+05) Model 16 Missing interactions: 0.543 (233/429) weighted: 0.195 (1.3e+05/6.67e+05) <3: 0.27 (10/37) <3w: 0.0886 (1.14e+04/1.29e+05) Model 17 Missing interactions: 0.555 (234/422) weighted: 0.189 (1.24e+05/6.57e+05) <3: 0.263 (10/38) <3w: 0.0802 (1.02e+04/1.28e+05) Model 18 Missing interactions: 0.552 (237/429) weighted: 0.203 (1.4e+05/6.9e+05) <3: 0.25 (9/36) <3w: 0.0797 (1.02e+04/1.28e+05) Model 19 Missing interactions: 0.545 (229/420) weighted: 0.178 (1.11e+05/6.25e+05) <3: 0.222 (8/36) <3w: 0.0877 (1.13e+04/1.29e+05) Model 20 Missing interactions: 0.536 (224/418) weighted: 0.213 (1.5e+05/7.06e+05) <3: 0.243 (9/37) <3w: 0.0875 (1.14e+04/1.3e+05) Model ave Recall: 0.981 Precision: all: 0.509 allw: 0.858 <3: 0.737 <3w: 0.916 F-measure:(Recall,Precision) 0.671 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.956 Model 1 Recall: 0.972 Precision: all: 0.436 allw: 0.811 <3: 0.771 <3w: 0.913 F-measure:(Recall,Precision) 0.602 F-measure:(Recall,PrecisionW) 0.884 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 2 Recall: 0.981 Precision: all: 0.421 allw: 0.821 <3: 0.75 <3w: 0.913 F-measure:(Recall,Precision) 0.59 F-measure:(Recall,PrecisionW) 0.894 F-measure:(0,PrecisionIdeal) 0.857 F-measure:(0,PrecisionIdealW) 0.955 Model 3 Recall: 0.991 Precision: all: 0.438 allw: 0.813 <3: 0.75 <3w: 0.913 F-measure:(Recall,Precision) 0.607 F-measure:(Recall,PrecisionW) 0.893 F-measure:(0,PrecisionIdeal) 0.857 F-measure:(0,PrecisionIdealW) 0.955 Model 4 Recall: 0.977 Precision: all: 0.427 allw: 0.83 <3: 0.75 <3w: 0.912 F-measure:(Recall,Precision) 0.594 F-measure:(Recall,PrecisionW) 0.897 F-measure:(0,PrecisionIdeal) 0.857 F-measure:(0,PrecisionIdealW) 0.954 Model 5 Recall: 0.967 Precision: all: 0.43 allw: 0.86 <3: 0.765 <3w: 0.912 F-measure:(Recall,Precision) 0.596 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 0.867 F-measure:(0,PrecisionIdealW) 0.954 Model 6 Recall: 0.991 Precision: all: 0.457 allw: 0.854 <3: 0.737 <3w: 0.92 F-measure:(Recall,Precision) 0.626 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.958 Model 7 Recall: 0.972 Precision: all: 0.433 allw: 0.823 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.599 F-measure:(Recall,PrecisionW) 0.892 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 8 Recall: 0.972 Precision: all: 0.443 allw: 0.801 <3: 0.757 <3w: 0.913 F-measure:(Recall,Precision) 0.609 F-measure:(Recall,PrecisionW) 0.879 F-measure:(0,PrecisionIdeal) 0.862 F-measure:(0,PrecisionIdealW) 0.954 Model 9 Recall: 0.963 Precision: all: 0.417 allw: 0.739 <3: 0.757 <3w: 0.913 F-measure:(Recall,Precision) 0.582 F-measure:(Recall,PrecisionW) 0.836 F-measure:(0,PrecisionIdeal) 0.862 F-measure:(0,PrecisionIdealW) 0.954 Model 10 Recall: 0.981 Precision: all: 0.449 allw: 0.791 <3: 0.778 <3w: 0.921 F-measure:(Recall,Precision) 0.616 F-measure:(Recall,PrecisionW) 0.876 F-measure:(0,PrecisionIdeal) 0.875 F-measure:(0,PrecisionIdealW) 0.959 Model 11 Recall: 0.967 Precision: all: 0.437 allw: 0.799 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.602 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 12 Recall: 0.967 Precision: all: 0.429 allw: 0.819 <3: 0.771 <3w: 0.912 F-measure:(Recall,Precision) 0.594 F-measure:(Recall,PrecisionW) 0.887 F-measure:(0,PrecisionIdeal) 0.871 F-measure:(0,PrecisionIdealW) 0.954 Model 13 Recall: 0.981 Precision: all: 0.45 allw: 0.85 <3: 0.743 <3w: 0.912 F-measure:(Recall,Precision) 0.617 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 0.852 F-measure:(0,PrecisionIdealW) 0.954 Model 14 Recall: 0.977 Precision: all: 0.461 allw: 0.778 <3: 0.737 <3w: 0.92 F-measure:(Recall,Precision) 0.626 F-measure:(Recall,PrecisionW) 0.866 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.958 Model 15 Recall: 0.963 Precision: all: 0.446 allw: 0.878 <3: 0.743 <3w: 0.92 F-measure:(Recall,Precision) 0.609 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 0.852 F-measure:(0,PrecisionIdealW) 0.958 Model 16 Recall: 0.977 Precision: all: 0.457 allw: 0.805 <3: 0.73 <3w: 0.911 F-measure:(Recall,Precision) 0.623 F-measure:(Recall,PrecisionW) 0.883 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.954 Model 17 Recall: 0.972 Precision: all: 0.445 allw: 0.811 <3: 0.737 <3w: 0.92 F-measure:(Recall,Precision) 0.611 F-measure:(Recall,PrecisionW) 0.885 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.958 Model 18 Recall: 0.967 Precision: all: 0.448 allw: 0.797 <3: 0.75 <3w: 0.92 F-measure:(Recall,Precision) 0.612 F-measure:(Recall,PrecisionW) 0.874 F-measure:(0,PrecisionIdeal) 0.857 F-measure:(0,PrecisionIdealW) 0.958 Model 19 Recall: 0.958 Precision: all: 0.455 allw: 0.822 <3: 0.778 <3w: 0.912 F-measure:(Recall,Precision) 0.617 F-measure:(Recall,PrecisionW) 0.885 F-measure:(0,PrecisionIdeal) 0.875 F-measure:(0,PrecisionIdealW) 0.954 Model 20 Recall: 0.981 Precision: all: 0.464 allw: 0.787 <3: 0.757 <3w: 0.912 F-measure:(Recall,Precision) 0.63 F-measure:(Recall,PrecisionW) 0.874 F-measure:(0,PrecisionIdeal) 0.862 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: 0.981 Final Precision-score for input query structures: 0.858 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.916 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: 0.916 F-score of ideal true structures: 0.956 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.923 Model 1 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.811 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 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: 0.884 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.864 Model 2 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.821 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: 0.894 F-score of ideal true structures: 0.955 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.882 Model 3 Final Recall-score for input query structures: 0.991 Final Precision-score for input query structures: 0.813 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: 0.893 F-score of ideal true structures: 0.955 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.88 Model 4 Final Recall-score for input query structures: 0.977 Final Precision-score for input query structures: 0.83 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 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: 0.897 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.889 Model 5 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.86 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: 0.911 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.917 Model 6 Final Recall-score for input query structures: 0.991 Final Precision-score for input query structures: 0.854 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.917 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.921 Model 7 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.823 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 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: 0.892 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.88 Model 8 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.801 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.913 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: 0.879 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.854 Model 9 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.739 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: 0.836 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.771 Model 10 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.791 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.876 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.84 Model 11 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.799 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 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: 0.875 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.847 Model 12 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.819 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.912 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: 0.887 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.87 Model 13 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.85 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: 0.911 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.917 Model 14 Final Recall-score for input query structures: 0.977 Final Precision-score for input query structures: 0.778 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.866 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.823 Model 15 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.878 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.918 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.923 Model 16 Final Recall-score for input query structures: 0.977 Final Precision-score for input query structures: 0.805 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.911 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: 0.883 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.862 Model 17 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.811 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.885 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.859 Model 18 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.797 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.874 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.838 Model 19 Final Recall-score for input query structures: 0.958 Final Precision-score for input query structures: 0.822 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: 0.885 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.866 Model 20 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.787 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: 0.874 F-score of ideal true structures: 0.954 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.845 Statistics: =========== NOESY_Assign: User CPU Time: 4.09 sec. Syst CPU Time: 0.12 sec. Other Processes: User CPU Time: 0.25 sec. Syst CPU Time: 0.02 sec. Total Elapsed Time: 4.49 sec.