# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 06:20:39 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/HR3646E_R3_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q HR3646E_R3_em_bcr3.pdb.iupac # Summary for simnoesy.peaks Total simulated peaks: 838 Number of peaks NOT matched in the Peak List: 0 M score = 0 Average shift in HX: 0.00055 Average ab-shift in HX: 0.00094(Assignment used: 431) Average shift in X: 0.00012 Average ab-shift in X: 0.00019(Assignment used: 323) Average shift in HX2: 0.0004 Average ab-shift in HX2: 0.0008(Assignment used: 516) #For peaklist simnoesy.peaks: Rmax: 5 Model ave Inconsistent score: 0.0677(319/4711) Model 1 Inconsistent score: 0.0554(261/4711) Model 2 Inconsistent score: 0.0607(286/4711) Model 3 Inconsistent score: 0.0641(302/4711) Model 4 Inconsistent score: 0.0567(267/4711) Model 5 Inconsistent score: 0.0611(288/4711) Model 6 Inconsistent score: 0.0639(301/4711) Model 7 Inconsistent score: 0.0594(280/4711) Model 8 Inconsistent score: 0.0558(263/4711) Model 9 Inconsistent score: 0.0582(274/4711) Model 10 Inconsistent score: 0.0609(287/4711) Model 11 Inconsistent score: 0.0535(252/4711) Model 12 Inconsistent score: 0.0656(309/4711) Model 13 Inconsistent score: 0.0641(302/4711) Model 14 Inconsistent score: 0.0573(270/4711) Model 15 Inconsistent score: 0.0558(263/4711) Model 16 Inconsistent score: 0.0573(270/4711) Model 17 Inconsistent score: 0.0592(279/4711) Model 18 Inconsistent score: 0.0667(314/4711) Model 19 Inconsistent score: 0.0609(287/4711) Model 20 Inconsistent score: 0.0599(282/4711) Model ave Missing interactions: 0.374 (1.49e+03/3972) weighted: 0.0509 (5.68e+05/1.12e+07) <3: 0 (0/664) <3w: 0 (0/7.19e+06) Model 1 Missing interactions: 0.434 (2.14e+03/4921) weighted: 0.114 (1.71e+06/1.5e+07) <3: 0 (0/664) <3w: 0 (0/7.32e+06) Model 2 Missing interactions: 0.438 (2.14e+03/4878) weighted: 0.12 (1.8e+06/1.5e+07) <3: 0 (0/665) <3w: 0 (0/7.33e+06) Model 3 Missing interactions: 0.439 (2.12e+03/4835) weighted: 0.134 (2.01e+06/1.49e+07) <3: 0 (0/659) <3w: 0 (0/7.3e+06) Model 4 Missing interactions: 0.435 (2.12e+03/4885) weighted: 0.113 (1.66e+06/1.47e+07) <3: 0 (0/666) <3w: 0 (0/7.35e+06) Model 5 Missing interactions: 0.438 (2.15e+03/4899) weighted: 0.133 (1.97e+06/1.48e+07) <3: 0 (0/666) <3w: 0 (0/7.27e+06) Model 6 Missing interactions: 0.441 (2.17e+03/4919) weighted: 0.135 (1.98e+06/1.47e+07) <3: 0 (0/664) <3w: 0 (0/7.28e+06) Model 7 Missing interactions: 0.445 (2.24e+03/5020) weighted: 0.134 (2.04e+06/1.53e+07) <3: 0 (0/661) <3w: 0 (0/7.3e+06) Model 8 Missing interactions: 0.447 (2.26e+03/5059) weighted: 0.136 (2.07e+06/1.52e+07) <3: 0 (0/663) <3w: 0 (0/7.24e+06) Model 9 Missing interactions: 0.439 (2.16e+03/4910) weighted: 0.119 (1.78e+06/1.49e+07) <3: 0 (0/668) <3w: 0 (0/7.33e+06) Model 10 Missing interactions: 0.442 (2.18e+03/4920) weighted: 0.139 (2.12e+06/1.53e+07) <3: 0 (0/663) <3w: 0 (0/7.3e+06) Model 11 Missing interactions: 0.437 (2.17e+03/4962) weighted: 0.123 (1.86e+06/1.52e+07) <3: 0 (0/662) <3w: 0 (0/7.39e+06) Model 12 Missing interactions: 0.445 (2.16e+03/4854) weighted: 0.124 (1.79e+06/1.44e+07) <3: 0 (0/660) <3w: 0 (0/7.35e+06) Model 13 Missing interactions: 0.439 (2.17e+03/4947) weighted: 0.133 (2.08e+06/1.56e+07) <3: 0 (0/660) <3w: 0 (0/7.36e+06) Model 14 Missing interactions: 0.44 (2.15e+03/4886) weighted: 0.123 (1.83e+06/1.49e+07) <3: 0 (0/667) <3w: 0 (0/7.46e+06) Model 15 Missing interactions: 0.439 (2.17e+03/4939) weighted: 0.119 (1.78e+06/1.5e+07) <3: 0 (0/661) <3w: 0 (0/7.36e+06) Model 16 Missing interactions: 0.443 (2.23e+03/5029) weighted: 0.123 (1.85e+06/1.51e+07) <3: 0 (0/666) <3w: 0 (0/7.42e+06) Model 17 Missing interactions: 0.43 (2.07e+03/4808) weighted: 0.117 (1.7e+06/1.45e+07) <3: 0 (0/664) <3w: 0 (0/7.38e+06) Model 18 Missing interactions: 0.433 (2.06e+03/4744) weighted: 0.12 (1.75e+06/1.45e+07) <3: 0 (0/662) <3w: 0 (0/7.33e+06) Model 19 Missing interactions: 0.442 (2.15e+03/4867) weighted: 0.117 (1.72e+06/1.48e+07) <3: 0 (0/663) <3w: 0 (0/7.31e+06) Model 20 Missing interactions: 0.435 (2.13e+03/4901) weighted: 0.131 (1.95e+06/1.5e+07) <3: 0 (0/660) <3w: 0 (0/7.33e+06) Model ave Recall: 0.932 Precision: all: 0.626 allw: 0.949 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.749 F-measure:(Recall,PrecisionW) 0.941 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 1 Recall: 0.945 Precision: all: 0.566 allw: 0.886 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.707 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 2 Recall: 0.939 Precision: all: 0.562 allw: 0.88 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.703 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 3 Recall: 0.936 Precision: all: 0.561 allw: 0.866 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.701 F-measure:(Recall,PrecisionW) 0.899 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 4 Recall: 0.943 Precision: all: 0.565 allw: 0.887 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.707 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 5 Recall: 0.939 Precision: all: 0.562 allw: 0.867 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.703 F-measure:(Recall,PrecisionW) 0.902 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 6 Recall: 0.936 Precision: all: 0.559 allw: 0.865 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.7 F-measure:(Recall,PrecisionW) 0.899 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 7 Recall: 0.941 Precision: all: 0.555 allw: 0.866 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.698 F-measure:(Recall,PrecisionW) 0.902 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 8 Recall: 0.944 Precision: all: 0.553 allw: 0.864 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.697 F-measure:(Recall,PrecisionW) 0.902 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.942 Precision: all: 0.561 allw: 0.881 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.703 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 10 Recall: 0.939 Precision: all: 0.558 allw: 0.861 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.7 F-measure:(Recall,PrecisionW) 0.899 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 11 Recall: 0.947 Precision: all: 0.563 allw: 0.877 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.706 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 12 Recall: 0.934 Precision: all: 0.555 allw: 0.876 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.697 F-measure:(Recall,PrecisionW) 0.904 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.936 Precision: all: 0.561 allw: 0.867 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.701 F-measure:(Recall,PrecisionW) 0.9 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 14 Recall: 0.943 Precision: all: 0.56 allw: 0.877 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.703 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 15 Recall: 0.944 Precision: all: 0.561 allw: 0.881 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.704 F-measure:(Recall,PrecisionW) 0.912 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.943 Precision: all: 0.557 allw: 0.877 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.7 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 17 Recall: 0.941 Precision: all: 0.57 allw: 0.883 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.71 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 18 Recall: 0.933 Precision: all: 0.567 allw: 0.88 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.705 F-measure:(Recall,PrecisionW) 0.906 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 19 Recall: 0.939 Precision: all: 0.558 allw: 0.883 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.7 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 20 Recall: 0.94 Precision: all: 0.565 allw: 0.869 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.706 F-measure:(Recall,PrecisionW) 0.903 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 For freely-rotating-chain model: Model ave Inconsistent score: 0.292(1374/4711) Model ave Missing interactions: 0.203 (394/1937) weighted: 0.0439 (7.01e+04/1.6e+06) <3: 0 (0/652) <3w: 0 (0/1.22e+06) Recall: 0.708 Precision: all: 0.797 allw: 0.956 F-measure:(RecallFree,PrecisionFree) 0.75 F-measure:(ReallFree,PrecisionFreeW) 0.814 Final M-score 0 0/838 Model ave Final Recall-score for input query structures: 0.932 Final Precision-score for input query structures: 0.949 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.941 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.683 Model 1 Final Recall-score for input query structures: 0.945 Final Precision-score for input query structures: 0.886 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.914 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.538 Model 2 Final Recall-score for input query structures: 0.939 Final Precision-score for input query structures: 0.88 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.909 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.511 Model 3 Final Recall-score for input query structures: 0.936 Final Precision-score for input query structures: 0.866 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.899 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.457 Model 4 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.887 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.914 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.538 Model 5 Final Recall-score for input query structures: 0.939 Final Precision-score for input query structures: 0.867 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.902 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.473 Model 6 Final Recall-score for input query structures: 0.936 Final Precision-score for input query structures: 0.865 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.899 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.457 Model 7 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.866 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.902 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.473 Model 8 Final Recall-score for input query structures: 0.944 Final Precision-score for input query structures: 0.864 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.902 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.473 Model 9 Final Recall-score for input query structures: 0.942 Final Precision-score for input query structures: 0.881 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.91 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.516 Model 10 Final Recall-score for input query structures: 0.939 Final Precision-score for input query structures: 0.861 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.899 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.457 Model 11 Final Recall-score for input query structures: 0.947 Final Precision-score for input query structures: 0.877 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.911 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.522 Model 12 Final Recall-score for input query structures: 0.934 Final Precision-score for input query structures: 0.876 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.904 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.484 Model 13 Final Recall-score for input query structures: 0.936 Final Precision-score for input query structures: 0.867 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.9 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.462 Model 14 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.877 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.909 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.511 Model 15 Final Recall-score for input query structures: 0.944 Final Precision-score for input query structures: 0.881 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.912 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.527 Model 16 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.877 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.909 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.511 Model 17 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.883 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.911 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.522 Model 18 Final Recall-score for input query structures: 0.933 Final Precision-score for input query structures: 0.88 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.906 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.495 Model 19 Final Recall-score for input query structures: 0.939 Final Precision-score for input query structures: 0.883 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.91 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.516 Model 20 Final Recall-score for input query structures: 0.94 Final Precision-score for input query structures: 0.869 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 1 Final Recall-score for freely-rotating-chain model: 0.708 Final Precision-score for freely-rotating-chain model: 0.956 Summary: F-score of input query structures: 0.903 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.478 Statistics: =========== NOESY_Assign: User CPU Time: 61.6 sec. Syst CPU Time: 1.01 sec. Other Processes: User CPU Time: 0.75 sec. Syst CPU Time: 0.04 sec. Total Elapsed Time: 63.4 sec.