# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 06:49:41 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/HR3646E_NMR_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q HR3646E_NMR_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: 0.0548(258/4711) Model 1 Inconsistent score: 0.0579(273/4711) Model 2 Inconsistent score: 0.0588(277/4711) Model 3 Inconsistent score: 0.0567(267/4711) Model 4 Inconsistent score: 0.0548(258/4711) Model 5 Inconsistent score: 0.0611(288/4711) Model 6 Inconsistent score: 0.0558(263/4711) Model 7 Inconsistent score: 0.0586(276/4711) Model 8 Inconsistent score: 0.062(292/4711) Model 9 Inconsistent score: 0.0592(279/4711) Model 10 Inconsistent score: 0.0596(281/4711) Model 11 Inconsistent score: 0.065(306/4711) Model 12 Inconsistent score: 0.0588(277/4711) Model 13 Inconsistent score: 0.0558(263/4711) Model 14 Inconsistent score: 0.0565(266/4711) Model 15 Inconsistent score: 0.059(278/4711) Model 16 Inconsistent score: 0.063(297/4711) Model 17 Inconsistent score: 0.0586(276/4711) Model 18 Inconsistent score: 0.0599(282/4711) Model 19 Inconsistent score: 0.0575(271/4711) Model 20 Inconsistent score: 0.0579(273/4711) Model ave Missing interactions: 0.395 (1.7e+03/4303) weighted: 0.0579 (6.64e+05/1.15e+07) <3: 0 (0/662) <3w: 0 (0/7.2e+06) Model 1 Missing interactions: 0.433 (2.07e+03/4781) weighted: 0.128 (1.91e+06/1.49e+07) <3: 0 (0/666) <3w: 0 (0/7.36e+06) Model 2 Missing interactions: 0.431 (2.07e+03/4805) weighted: 0.128 (1.98e+06/1.55e+07) <3: 0 (0/666) <3w: 0 (0/7.52e+06) Model 3 Missing interactions: 0.434 (2.08e+03/4795) weighted: 0.109 (1.62e+06/1.49e+07) <3: 0 (0/662) <3w: 0 (0/7.46e+06) Model 4 Missing interactions: 0.422 (2e+03/4730) weighted: 0.112 (1.7e+06/1.52e+07) <3: 0 (0/664) <3w: 0 (0/7.38e+06) Model 5 Missing interactions: 0.43 (2.01e+03/4662) weighted: 0.121 (1.85e+06/1.53e+07) <3: 0 (0/665) <3w: 0 (0/7.58e+06) Model 6 Missing interactions: 0.43 (2.04e+03/4748) weighted: 0.121 (1.86e+06/1.54e+07) <3: 0 (0/663) <3w: 0 (0/7.46e+06) Model 7 Missing interactions: 0.419 (1.92e+03/4573) weighted: 0.107 (1.64e+06/1.53e+07) <3: 0 (0/664) <3w: 0 (0/7.5e+06) Model 8 Missing interactions: 0.416 (1.89e+03/4550) weighted: 0.111 (1.65e+06/1.49e+07) <3: 0 (0/664) <3w: 0 (0/7.45e+06) Model 9 Missing interactions: 0.42 (1.93e+03/4605) weighted: 0.104 (1.54e+06/1.48e+07) <3: 0 (0/669) <3w: 0 (0/7.44e+06) Model 10 Missing interactions: 0.423 (1.98e+03/4676) weighted: 0.12 (1.86e+06/1.55e+07) <3: 0 (0/663) <3w: 0 (0/7.38e+06) Model 11 Missing interactions: 0.43 (2.01e+03/4678) weighted: 0.116 (1.72e+06/1.49e+07) <3: 0 (0/664) <3w: 0 (0/7.48e+06) Model 12 Missing interactions: 0.421 (1.94e+03/4611) weighted: 0.0966 (1.43e+06/1.48e+07) <3: 0 (0/665) <3w: 0 (0/7.44e+06) Model 13 Missing interactions: 0.42 (1.93e+03/4593) weighted: 0.124 (1.93e+06/1.56e+07) <3: 0 (0/661) <3w: 0 (0/7.43e+06) Model 14 Missing interactions: 0.429 (2.02e+03/4715) weighted: 0.124 (1.89e+06/1.53e+07) <3: 0 (0/669) <3w: 0 (0/7.46e+06) Model 15 Missing interactions: 0.426 (1.97e+03/4620) weighted: 0.105 (1.57e+06/1.5e+07) <3: 0 (0/660) <3w: 0 (0/7.43e+06) Model 16 Missing interactions: 0.423 (1.94e+03/4601) weighted: 0.127 (1.92e+06/1.51e+07) <3: 0 (0/667) <3w: 0 (0/7.51e+06) Model 17 Missing interactions: 0.423 (1.93e+03/4565) weighted: 0.106 (1.6e+06/1.5e+07) <3: 0 (0/660) <3w: 0 (0/7.63e+06) Model 18 Missing interactions: 0.425 (1.97e+03/4621) weighted: 0.105 (1.55e+06/1.48e+07) <3: 0 (0/663) <3w: 0 (0/7.43e+06) Model 19 Missing interactions: 0.422 (1.93e+03/4579) weighted: 0.113 (1.69e+06/1.5e+07) <3: 0 (0/666) <3w: 0 (0/7.44e+06) Model 20 Missing interactions: 0.422 (1.95e+03/4610) weighted: 0.111 (1.69e+06/1.53e+07) <3: 0 (0/660) <3w: 0 (0/7.42e+06) Model ave Recall: 0.945 Precision: all: 0.605 allw: 0.942 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.738 F-measure:(Recall,PrecisionW) 0.944 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 1 Recall: 0.942 Precision: all: 0.567 allw: 0.872 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.708 F-measure:(Recall,PrecisionW) 0.905 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 2 Recall: 0.941 Precision: all: 0.569 allw: 0.872 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.906 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 3 Recall: 0.943 Precision: all: 0.566 allw: 0.891 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.707 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 4 Recall: 0.945 Precision: all: 0.578 allw: 0.888 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.717 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 5 Recall: 0.939 Precision: all: 0.57 allw: 0.879 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.908 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 6 Recall: 0.944 Precision: all: 0.57 allw: 0.879 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.711 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 7 Recall: 0.941 Precision: all: 0.581 allw: 0.893 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.719 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 8 Recall: 0.938 Precision: all: 0.584 allw: 0.889 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.72 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.941 Precision: all: 0.58 allw: 0.896 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.718 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 10 Recall: 0.94 Precision: all: 0.577 allw: 0.88 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.715 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 11 Recall: 0.935 Precision: all: 0.57 allw: 0.884 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 12 Recall: 0.941 Precision: all: 0.579 allw: 0.903 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.717 F-measure:(Recall,PrecisionW) 0.922 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.944 Precision: all: 0.58 allw: 0.876 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.718 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 14 Recall: 0.944 Precision: all: 0.571 allw: 0.876 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.712 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 15 Recall: 0.941 Precision: all: 0.574 allw: 0.895 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.713 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.937 Precision: all: 0.577 allw: 0.873 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.714 F-measure:(Recall,PrecisionW) 0.904 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 17 Recall: 0.941 Precision: all: 0.577 allw: 0.894 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.715 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 18 Recall: 0.94 Precision: all: 0.575 allw: 0.895 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.713 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 19 Recall: 0.942 Precision: all: 0.578 allw: 0.887 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.717 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 20 Recall: 0.942 Precision: all: 0.578 allw: 0.889 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.716 F-measure:(Recall,PrecisionW) 0.915 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: 0.945 Final Precision-score for input query structures: 0.942 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: 0.944 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.699 Model 1 Final Recall-score for input query structures: 0.942 Final Precision-score for input query structures: 0.872 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: 0.905 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.489 Model 2 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.872 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 3 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.891 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: 0.917 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.554 Model 4 Final Recall-score for input query structures: 0.945 Final Precision-score for input query structures: 0.888 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: 0.916 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.548 Model 5 Final Recall-score for input query structures: 0.939 Final Precision-score for input query structures: 0.879 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: 0.908 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.505 Model 6 Final Recall-score for input query structures: 0.944 Final Precision-score for input query structures: 0.879 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 7 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.893 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: 0.917 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.554 Model 8 Final Recall-score for input query structures: 0.938 Final Precision-score for input query structures: 0.889 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: 0.913 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.532 Model 9 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.896 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: 0.918 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.559 Model 10 Final Recall-score for input query structures: 0.94 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 11 Final Recall-score for input query structures: 0.935 Final Precision-score for input query structures: 0.884 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 12 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.903 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: 0.922 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.581 Model 13 Final Recall-score for input query structures: 0.944 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: 0.909 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.511 Model 14 Final Recall-score for input query structures: 0.944 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: 0.909 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: 0.941 Final Precision-score for input query structures: 0.895 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: 0.917 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.554 Model 16 Final Recall-score for input query structures: 0.937 Final Precision-score for input query structures: 0.873 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 17 Final Recall-score for input query structures: 0.941 Final Precision-score for input query structures: 0.894 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: 0.917 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.554 Model 18 Final Recall-score for input query structures: 0.94 Final Precision-score for input query structures: 0.895 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: 0.917 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.554 Model 19 Final Recall-score for input query structures: 0.942 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 20 Final Recall-score for input query structures: 0.942 Final Precision-score for input query structures: 0.889 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: 0.915 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.543 Statistics: =========== NOESY_Assign: User CPU Time: 59.2 sec. Syst CPU Time: 0.98 sec. Other Processes: User CPU Time: 0.77 sec. Syst CPU Time: 0.04 sec. Total Elapsed Time: 61 sec.