# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 06:35:12 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/HR3646E_R3Cons_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q HR3646E_R3Cons_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: 0.0535(252/4711) Model 1 Inconsistent score: 0.0575(271/4711) Model 2 Inconsistent score: 0.0575(271/4711) Model 3 Inconsistent score: 0.0541(255/4711) Model 4 Inconsistent score: 0.055(259/4711) Model 5 Inconsistent score: 0.0552(260/4711) Model 6 Inconsistent score: 0.0529(249/4711) Model 7 Inconsistent score: 0.0582(274/4711) Model 8 Inconsistent score: 0.0556(262/4711) Model 9 Inconsistent score: 0.0573(270/4711) Model 10 Inconsistent score: 0.0571(269/4711) Model 11 Inconsistent score: 0.0569(268/4711) Model 12 Inconsistent score: 0.0596(281/4711) Model 13 Inconsistent score: 0.0567(267/4711) Model 14 Inconsistent score: 0.055(259/4711) Model 15 Inconsistent score: 0.0563(265/4711) Model 16 Inconsistent score: 0.0569(268/4711) Model 17 Inconsistent score: 0.0548(258/4711) Model 18 Inconsistent score: 0.0546(257/4711) Model ave Missing interactions: 0.397 (1.75e+03/4414) weighted: 0.0628 (7.67e+05/1.22e+07) <3: 0 (0/663) <3w: 0 (0/7.21e+06) Model 1 Missing interactions: 0.424 (2e+03/4721) weighted: 0.107 (1.56e+06/1.46e+07) <3: 0 (0/664) <3w: 0 (0/7.3e+06) Model 2 Missing interactions: 0.431 (2.07e+03/4798) weighted: 0.115 (1.69e+06/1.48e+07) <3: 0 (0/663) <3w: 0 (0/7.25e+06) Model 3 Missing interactions: 0.428 (2.07e+03/4840) weighted: 0.11 (1.64e+06/1.48e+07) <3: 0 (0/659) <3w: 0 (0/7.28e+06) Model 4 Missing interactions: 0.431 (2.1e+03/4861) weighted: 0.122 (1.86e+06/1.53e+07) <3: 0 (0/662) <3w: 0 (0/7.27e+06) Model 5 Missing interactions: 0.443 (2.21e+03/4988) weighted: 0.112 (1.67e+06/1.48e+07) <3: 0 (0/664) <3w: 0 (0/7.36e+06) Model 6 Missing interactions: 0.429 (2.09e+03/4863) weighted: 0.114 (1.71e+06/1.5e+07) <3: 0 (0/663) <3w: 0 (0/7.31e+06) Model 7 Missing interactions: 0.433 (2.07e+03/4789) weighted: 0.112 (1.64e+06/1.47e+07) <3: 0 (0/666) <3w: 0 (0/7.26e+06) Model 8 Missing interactions: 0.416 (1.95e+03/4685) weighted: 0.108 (1.6e+06/1.48e+07) <3: 0 (0/663) <3w: 0 (0/7.35e+06) Model 9 Missing interactions: 0.429 (2.07e+03/4839) weighted: 0.109 (1.64e+06/1.51e+07) <3: 0 (0/661) <3w: 0 (0/7.29e+06) Model 10 Missing interactions: 0.436 (2.1e+03/4821) weighted: 0.108 (1.62e+06/1.5e+07) <3: 0 (0/662) <3w: 0 (0/7.26e+06) Model 11 Missing interactions: 0.42 (1.96e+03/4674) weighted: 0.0985 (1.47e+06/1.5e+07) <3: 0 (0/662) <3w: 0 (0/7.22e+06) Model 12 Missing interactions: 0.425 (2.01e+03/4738) weighted: 0.107 (1.58e+06/1.48e+07) <3: 0 (0/661) <3w: 0 (0/7.33e+06) Model 13 Missing interactions: 0.437 (2.14e+03/4900) weighted: 0.116 (1.76e+06/1.52e+07) <3: 0 (0/660) <3w: 0 (0/7.31e+06) Model 14 Missing interactions: 0.434 (2.15e+03/4956) weighted: 0.116 (1.73e+06/1.5e+07) <3: 0 (0/668) <3w: 0 (0/7.27e+06) Model 15 Missing interactions: 0.432 (2.1e+03/4855) weighted: 0.108 (1.59e+06/1.48e+07) <3: 0 (0/661) <3w: 0 (0/7.32e+06) Model 16 Missing interactions: 0.427 (2.03e+03/4759) weighted: 0.102 (1.5e+06/1.47e+07) <3: 0 (0/662) <3w: 0 (0/7.25e+06) Model 17 Missing interactions: 0.423 (2.01e+03/4761) weighted: 0.114 (1.69e+06/1.48e+07) <3: 0 (0/669) <3w: 0 (0/7.31e+06) Model 18 Missing interactions: 0.424 (2.04e+03/4811) weighted: 0.109 (1.62e+06/1.48e+07) <3: 0 (0/664) <3w: 0 (0/7.21e+06) Model ave Recall: 0.947 Precision: all: 0.603 allw: 0.937 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.737 F-measure:(Recall,PrecisionW) 0.942 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 1 Recall: 0.942 Precision: all: 0.576 allw: 0.893 <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 2 Recall: 0.942 Precision: all: 0.569 allw: 0.885 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 3 Recall: 0.946 Precision: all: 0.572 allw: 0.89 <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 4 Recall: 0.945 Precision: all: 0.569 allw: 0.878 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.71 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 5 Recall: 0.945 Precision: all: 0.557 allw: 0.888 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.701 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 6 Recall: 0.947 Precision: all: 0.571 allw: 0.886 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.713 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 7 Recall: 0.942 Precision: all: 0.567 allw: 0.888 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.708 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 8 Recall: 0.944 Precision: all: 0.584 allw: 0.892 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.722 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.943 Precision: all: 0.571 allw: 0.891 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.712 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 10 Recall: 0.943 Precision: all: 0.564 allw: 0.892 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.705 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 11 Recall: 0.943 Precision: all: 0.58 allw: 0.901 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.718 F-measure:(Recall,PrecisionW) 0.922 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 12 Recall: 0.94 Precision: all: 0.575 allw: 0.893 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.714 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.943 Precision: all: 0.563 allw: 0.884 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.705 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 14 Recall: 0.945 Precision: all: 0.566 allw: 0.884 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.708 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 15 Recall: 0.944 Precision: all: 0.568 allw: 0.892 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.709 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.943 Precision: all: 0.573 allw: 0.898 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.713 F-measure:(Recall,PrecisionW) 0.92 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 17 Recall: 0.945 Precision: all: 0.577 allw: 0.886 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.717 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 18 Recall: 0.945 Precision: all: 0.576 allw: 0.891 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.716 F-measure:(Recall,PrecisionW) 0.917 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: 0.947 Final Precision-score for input query structures: 0.937 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: 0.942 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.688 Model 1 Final Recall-score for input query structures: 0.942 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 2 Final Recall-score for input query structures: 0.942 Final Precision-score for input query structures: 0.885 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 3 Final Recall-score for input query structures: 0.946 Final Precision-score for input query structures: 0.89 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: 0.878 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 5 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: 0.915 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.543 Model 6 Final Recall-score for input query structures: 0.947 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: 0.916 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.548 Model 7 Final Recall-score for input query structures: 0.942 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: 0.914 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.538 Model 8 Final Recall-score for input query structures: 0.944 Final Precision-score for input query structures: 0.892 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 9 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: 0.916 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.548 Model 10 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.892 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 11 Final Recall-score for input query structures: 0.943 Final Precision-score for input query structures: 0.901 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 12 Final Recall-score for input query structures: 0.94 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: 0.916 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.548 Model 13 Final Recall-score for input query structures: 0.943 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: 0.913 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.532 Model 14 Final Recall-score for input query structures: 0.945 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: 0.914 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.538 Model 15 Final Recall-score for input query structures: 0.944 Final Precision-score for input query structures: 0.892 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: 0.943 Final Precision-score for input query structures: 0.898 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: 0.92 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.57 Model 17 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: 0.915 F-score of ideal true structures: 1 F-score of freely-rotating-chain model: 0.814 DP-Score: 0.543 Model 18 Final Recall-score for input query structures: 0.945 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 Statistics: =========== NOESY_Assign: User CPU Time: 54.2 sec. Syst CPU Time: 1.01 sec. Other Processes: User CPU Time: 0.71 sec. Syst CPU Time: 0.05 sec. Total Elapsed Time: 56 sec.