# created by ASDP Version 1.0 Copyright(C) 2010 # Thu May 9 22:03:20 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/CCR55_NMR_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q CCR55_NMR_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: 0.0233(5/215) Model 1 Inconsistent score: 0.0372(8/215) Model 2 Inconsistent score: 0.0419(9/215) Model 3 Inconsistent score: 0.0419(9/215) Model 4 Inconsistent score: 0.0465(10/215) Model 5 Inconsistent score: 0.0465(10/215) Model 6 Inconsistent score: 0.0279(6/215) Model 7 Inconsistent score: 0.0372(8/215) Model 8 Inconsistent score: 0.0419(9/215) Model 9 Inconsistent score: 0.0326(7/215) Model 10 Inconsistent score: 0.0372(8/215) Model 11 Inconsistent score: 0.0465(10/215) Model 12 Inconsistent score: 0.0233(5/215) Model 13 Inconsistent score: 0.0372(8/215) Model 14 Inconsistent score: 0.0326(7/215) Model 15 Inconsistent score: 0.0093(2/215) Model 16 Inconsistent score: 0.0326(7/215) Model 17 Inconsistent score: 0.0419(9/215) Model 18 Inconsistent score: 0.0372(8/215) Model 19 Inconsistent score: 0.0372(8/215) Model 20 Inconsistent score: 0.0279(6/215) Model ave Missing interactions: 0.478 (173/362) weighted: 0.119 (4.79e+04/4.03e+05) <3: 0.278 (10/36) <3w: 0.0797 (1.04e+04/1.3e+05) Model 1 Missing interactions: 0.542 (220/406) weighted: 0.157 (1.07e+05/6.82e+05) <3: 0.286 (10/35) <3w: 0.0793 (1.02e+04/1.29e+05) Model 2 Missing interactions: 0.547 (235/430) weighted: 0.165 (1.15e+05/6.96e+05) <3: 0.278 (10/36) <3w: 0.0794 (1.02e+04/1.29e+05) Model 3 Missing interactions: 0.523 (212/405) weighted: 0.236 (1.61e+05/6.81e+05) <3: 0.256 (10/39) <3w: 0.0788 (1.02e+04/1.3e+05) Model 4 Missing interactions: 0.541 (223/412) weighted: 0.155 (9.67e+04/6.24e+05) <3: 0.278 (10/36) <3w: 0.0796 (1.02e+04/1.29e+05) Model 5 Missing interactions: 0.522 (205/393) weighted: 0.149 (8.97e+04/6.01e+05) <3: 0.278 (10/36) <3w: 0.0789 (1.02e+04/1.3e+05) Model 6 Missing interactions: 0.536 (225/420) weighted: 0.167 (1.02e+05/6.11e+05) <3: 0.27 (10/37) <3w: 0.0795 (1.02e+04/1.29e+05) Model 7 Missing interactions: 0.509 (199/391) weighted: 0.211 (1.45e+05/6.88e+05) <3: 0.278 (10/36) <3w: 0.0786 (1.02e+04/1.3e+05) Model 8 Missing interactions: 0.531 (211/397) weighted: 0.131 (8.75e+04/6.7e+05) <3: 0.278 (10/36) <3w: 0.0792 (1.02e+04/1.29e+05) Model 9 Missing interactions: 0.523 (214/409) weighted: 0.188 (1.31e+05/6.97e+05) <3: 0.27 (10/37) <3w: 0.0789 (1.02e+04/1.3e+05) Model 10 Missing interactions: 0.512 (195/381) weighted: 0.205 (1.51e+05/7.34e+05) <3: 0.27 (10/37) <3w: 0.0795 (1.02e+04/1.29e+05) Model 11 Missing interactions: 0.535 (219/409) weighted: 0.197 (1.51e+05/7.65e+05) <3: 0.27 (10/37) <3w: 0.0787 (1.02e+04/1.3e+05) Model 12 Missing interactions: 0.518 (211/407) weighted: 0.158 (1.09e+05/6.94e+05) <3: 0.27 (10/37) <3w: 0.079 (1.02e+04/1.3e+05) Model 13 Missing interactions: 0.515 (209/406) weighted: 0.191 (1.36e+05/7.09e+05) <3: 0.27 (10/37) <3w: 0.0792 (1.02e+04/1.29e+05) Model 14 Missing interactions: 0.503 (194/386) weighted: 0.167 (1.09e+05/6.53e+05) <3: 0.278 (10/36) <3w: 0.0793 (1.02e+04/1.29e+05) Model 15 Missing interactions: 0.544 (234/430) weighted: 0.14 (9.04e+04/6.44e+05) <3: 0.263 (10/38) <3w: 0.0792 (1.02e+04/1.29e+05) Model 16 Missing interactions: 0.545 (226/415) weighted: 0.202 (1.59e+05/7.86e+05) <3: 0.278 (10/36) <3w: 0.079 (1.02e+04/1.3e+05) Model 17 Missing interactions: 0.519 (203/391) weighted: 0.224 (1.41e+05/6.27e+05) <3: 0.27 (10/37) <3w: 0.0803 (1.05e+04/1.3e+05) Model 18 Missing interactions: 0.528 (206/390) weighted: 0.227 (1.62e+05/7.12e+05) <3: 0.278 (10/36) <3w: 0.0794 (1.02e+04/1.29e+05) Model 19 Missing interactions: 0.532 (218/410) weighted: 0.172 (1.23e+05/7.15e+05) <3: 0.27 (10/37) <3w: 0.0788 (1.02e+04/1.3e+05) Model 20 Missing interactions: 0.545 (229/420) weighted: 0.176 (1.22e+05/6.95e+05) <3: 0.278 (10/36) <3w: 0.0788 (1.02e+04/1.3e+05) Model ave Recall: 0.977 Precision: all: 0.522 allw: 0.881 <3: 0.722 <3w: 0.92 F-measure:(Recall,Precision) 0.68 F-measure:(Recall,PrecisionW) 0.926 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.958 Model 1 Recall: 0.963 Precision: all: 0.458 allw: 0.843 <3: 0.714 <3w: 0.921 F-measure:(Recall,Precision) 0.621 F-measure:(Recall,PrecisionW) 0.899 F-measure:(0,PrecisionIdeal) 0.833 F-measure:(0,PrecisionIdealW) 0.959 Model 2 Recall: 0.958 Precision: all: 0.453 allw: 0.835 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.616 F-measure:(Recall,PrecisionW) 0.892 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 3 Recall: 0.958 Precision: all: 0.477 allw: 0.764 <3: 0.744 <3w: 0.921 F-measure:(Recall,Precision) 0.637 F-measure:(Recall,PrecisionW) 0.85 F-measure:(0,PrecisionIdeal) 0.853 F-measure:(0,PrecisionIdealW) 0.959 Model 4 Recall: 0.953 Precision: all: 0.459 allw: 0.845 <3: 0.722 <3w: 0.92 F-measure:(Recall,Precision) 0.619 F-measure:(Recall,PrecisionW) 0.896 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 5 Recall: 0.953 Precision: all: 0.478 allw: 0.851 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.637 F-measure:(Recall,PrecisionW) 0.899 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 6 Recall: 0.972 Precision: all: 0.464 allw: 0.833 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.628 F-measure:(Recall,PrecisionW) 0.897 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 7 Recall: 0.963 Precision: all: 0.491 allw: 0.789 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.867 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 8 Recall: 0.958 Precision: all: 0.469 allw: 0.869 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.629 F-measure:(Recall,PrecisionW) 0.912 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 9 Recall: 0.967 Precision: all: 0.477 allw: 0.812 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.639 F-measure:(Recall,PrecisionW) 0.883 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 10 Recall: 0.963 Precision: all: 0.488 allw: 0.795 <3: 0.73 <3w: 0.92 F-measure:(Recall,Precision) 0.648 F-measure:(Recall,PrecisionW) 0.871 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 11 Recall: 0.953 Precision: all: 0.465 allw: 0.803 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.625 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 12 Recall: 0.977 Precision: all: 0.482 allw: 0.842 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.645 F-measure:(Recall,PrecisionW) 0.905 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 13 Recall: 0.963 Precision: all: 0.485 allw: 0.809 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.645 F-measure:(Recall,PrecisionW) 0.879 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 14 Recall: 0.967 Precision: all: 0.497 allw: 0.833 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.657 F-measure:(Recall,PrecisionW) 0.895 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 15 Recall: 0.991 Precision: all: 0.456 allw: 0.86 <3: 0.737 <3w: 0.921 F-measure:(Recall,Precision) 0.624 F-measure:(Recall,PrecisionW) 0.92 F-measure:(0,PrecisionIdeal) 0.848 F-measure:(0,PrecisionIdealW) 0.959 Model 16 Recall: 0.967 Precision: all: 0.455 allw: 0.798 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.619 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 17 Recall: 0.958 Precision: all: 0.481 allw: 0.776 <3: 0.73 <3w: 0.92 F-measure:(Recall,Precision) 0.64 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.958 Model 18 Recall: 0.963 Precision: all: 0.472 allw: 0.773 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.633 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 Model 19 Recall: 0.963 Precision: all: 0.468 allw: 0.828 <3: 0.73 <3w: 0.921 F-measure:(Recall,Precision) 0.63 F-measure:(Recall,PrecisionW) 0.89 F-measure:(0,PrecisionIdeal) 0.844 F-measure:(0,PrecisionIdealW) 0.959 Model 20 Recall: 0.972 Precision: all: 0.455 allw: 0.824 <3: 0.722 <3w: 0.921 F-measure:(Recall,Precision) 0.62 F-measure:(Recall,PrecisionW) 0.892 F-measure:(0,PrecisionIdeal) 0.839 F-measure:(0,PrecisionIdealW) 0.959 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: 0.977 Final Precision-score for input query structures: 0.881 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: 0.926 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.938 Model 1 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.843 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: 0.899 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.885 Model 2 Final Recall-score for input query structures: 0.958 Final Precision-score for input query structures: 0.835 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.892 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.871 Model 3 Final Recall-score for input query structures: 0.958 Final Precision-score for input query structures: 0.764 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: 0.85 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.79 Model 4 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.845 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: 0.896 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.879 Model 5 Final Recall-score for input query structures: 0.953 Final Precision-score for input query structures: 0.851 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: 0.899 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.885 Model 6 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.833 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.897 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.881 Model 7 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.789 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: 0.867 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.823 Model 8 Final Recall-score for input query structures: 0.958 Final Precision-score for input query structures: 0.869 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: 0.912 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.91 Model 9 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.812 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: 0.883 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.854 Model 10 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.795 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.871 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.831 Model 11 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: 0.921 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: 0.872 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.833 Model 12 Final Recall-score for input query structures: 0.977 Final Precision-score for input query structures: 0.842 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.905 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.896 Model 13 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.809 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.879 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.846 Model 14 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.833 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.895 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.877 Model 15 Final Recall-score for input query structures: 0.991 Final Precision-score for input query structures: 0.86 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.92 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.925 Model 16 Final Recall-score for input query structures: 0.967 Final Precision-score for input query structures: 0.798 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.921 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: 0.875 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.838 Model 17 Final Recall-score for input query structures: 0.958 Final Precision-score for input query structures: 0.776 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.92 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: 0.857 F-score of ideal true structures: 0.958 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.805 Model 18 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.773 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: 0.857 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.804 Model 19 Final Recall-score for input query structures: 0.963 Final Precision-score for input query structures: 0.828 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: 0.89 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.867 Model 20 Final Recall-score for input query structures: 0.972 Final Precision-score for input query structures: 0.824 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: 0.892 F-score of ideal true structures: 0.959 F-score of freely-rotating-chain model: 0.439 DP-Score: 0.871 Statistics: =========== NOESY_Assign: User CPU Time: 4.09 sec. Syst CPU Time: 0.09 sec. Other Processes: User CPU Time: 0.25 sec. Syst CPU Time: 0.02 sec. Total Elapsed Time: 4.48 sec.