# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 03:00:10 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/DRR147D_NMR_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q DRR147D_NMR_em_bcr3.pdb.iupac # Summary for simnoesy.peaks Total simulated peaks: 921 Number of peaks NOT matched in the Peak List: 1 M score = 0.0011 Average shift in HX: 6.3e-05 Average ab-shift in HX: 0.00077(Assignment used: 499) Average shift in X: -2.6e-05 Average ab-shift in X: 0.00044(Assignment used: 384) Average shift in HX2: 4.9e-05 Average ab-shift in HX2: 0.00068(Assignment used: 598) #For peaklist simnoesy.peaks: Rmax: 5 Model ave Inconsistent score: 0.0924(548/5931) Model 1 Inconsistent score: 0.0914(542/5931) Model 2 Inconsistent score: 0.091(540/5931) Model 3 Inconsistent score: 0.089(528/5931) Model 4 Inconsistent score: 0.0934(554/5931) Model 5 Inconsistent score: 0.0927(550/5931) Model 6 Inconsistent score: 0.0956(567/5931) Model 7 Inconsistent score: 0.0899(533/5931) Model 8 Inconsistent score: 0.0899(533/5931) Model 9 Inconsistent score: 0.0936(555/5931) Model 10 Inconsistent score: 0.0899(533/5931) Model 11 Inconsistent score: 0.0917(544/5931) Model 12 Inconsistent score: 0.0917(544/5931) Model 13 Inconsistent score: 0.0958(568/5931) Model 14 Inconsistent score: 0.0907(538/5931) Model 15 Inconsistent score: 0.0885(525/5931) Model 16 Inconsistent score: 0.0939(557/5931) Model 17 Inconsistent score: 0.0924(548/5931) Model 18 Inconsistent score: 0.0926(549/5931) Model 19 Inconsistent score: 0.0862(511/5931) Model 20 Inconsistent score: 0.0914(542/5931) Model ave Missing interactions: 0.427 (2e+03/4686) weighted: 0.0699 (9.04e+05/1.29e+07) <3: 0.00269 (2/743) <3w: 0.00406 (3.32e+04/8.17e+06) Model 1 Missing interactions: 0.472 (2.57e+03/5446) weighted: 0.172 (3.24e+06/1.88e+07) <3: 0.00266 (2/752) <3w: 0.00364 (3.18e+04/8.74e+06) Model 2 Missing interactions: 0.471 (2.56e+03/5449) weighted: 0.153 (2.85e+06/1.86e+07) <3: 0.00267 (2/749) <3w: 0.00371 (3.2e+04/8.63e+06) Model 3 Missing interactions: 0.467 (2.49e+03/5338) weighted: 0.16 (2.93e+06/1.83e+07) <3: 0.00265 (2/755) <3w: 0.00367 (3.15e+04/8.59e+06) Model 4 Missing interactions: 0.474 (2.57e+03/5419) weighted: 0.161 (3.06e+06/1.89e+07) <3: 0.00267 (2/748) <3w: 0.00377 (3.25e+04/8.63e+06) Model 5 Missing interactions: 0.455 (2.4e+03/5286) weighted: 0.149 (2.78e+06/1.87e+07) <3: 0.00265 (2/756) <3w: 0.00422 (3.67e+04/8.69e+06) Model 6 Missing interactions: 0.469 (2.48e+03/5279) weighted: 0.152 (2.72e+06/1.78e+07) <3: 0.00266 (2/752) <3w: 0.00378 (3.24e+04/8.58e+06) Model 7 Missing interactions: 0.471 (2.54e+03/5384) weighted: 0.154 (2.87e+06/1.86e+07) <3: 0.00262 (2/762) <3w: 0.00384 (3.32e+04/8.64e+06) Model 8 Missing interactions: 0.464 (2.51e+03/5422) weighted: 0.144 (2.67e+06/1.85e+07) <3: 0.00264 (2/759) <3w: 0.00393 (3.38e+04/8.6e+06) Model 9 Missing interactions: 0.466 (2.49e+03/5356) weighted: 0.153 (2.78e+06/1.81e+07) <3: 0.00262 (2/762) <3w: 0.00408 (3.55e+04/8.69e+06) Model 10 Missing interactions: 0.473 (2.57e+03/5438) weighted: 0.159 (2.98e+06/1.88e+07) <3: 0.00268 (2/747) <3w: 0.00385 (3.28e+04/8.51e+06) Model 11 Missing interactions: 0.461 (2.46e+03/5336) weighted: 0.174 (3.22e+06/1.85e+07) <3: 0.00265 (2/754) <3w: 0.0037 (3.19e+04/8.63e+06) Model 12 Missing interactions: 0.475 (2.6e+03/5471) weighted: 0.161 (2.99e+06/1.85e+07) <3: 0.00266 (2/753) <3w: 0.00376 (3.19e+04/8.48e+06) Model 13 Missing interactions: 0.467 (2.51e+03/5363) weighted: 0.173 (3.26e+06/1.88e+07) <3: 0.00264 (2/757) <3w: 0.00403 (3.43e+04/8.5e+06) Model 14 Missing interactions: 0.456 (2.44e+03/5357) weighted: 0.153 (2.8e+06/1.83e+07) <3: 0.00267 (2/748) <3w: 0.00374 (3.16e+04/8.46e+06) Model 15 Missing interactions: 0.462 (2.48e+03/5362) weighted: 0.164 (3.04e+06/1.86e+07) <3: 0.00267 (2/749) <3w: 0.00374 (3.19e+04/8.54e+06) Model 16 Missing interactions: 0.472 (2.55e+03/5406) weighted: 0.188 (3.62e+06/1.93e+07) <3: 0.00268 (2/746) <3w: 0.00385 (3.27e+04/8.51e+06) Model 17 Missing interactions: 0.466 (2.52e+03/5396) weighted: 0.159 (2.9e+06/1.82e+07) <3: 0.00269 (2/743) <3w: 0.00368 (3.19e+04/8.66e+06) Model 18 Missing interactions: 0.461 (2.4e+03/5202) weighted: 0.135 (2.44e+06/1.81e+07) <3: 0.00266 (2/751) <3w: 0.00401 (3.46e+04/8.64e+06) Model 19 Missing interactions: 0.468 (2.57e+03/5480) weighted: 0.165 (3.1e+06/1.87e+07) <3: 0.00263 (2/761) <3w: 0.00372 (3.15e+04/8.46e+06) Model 20 Missing interactions: 0.462 (2.45e+03/5313) weighted: 0.147 (2.68e+06/1.82e+07) <3: 0.00267 (2/749) <3w: 0.0037 (3.17e+04/8.56e+06) Model ave Recall: 0.908 Precision: all: 0.573 allw: 0.93 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.702 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 1 Recall: 0.909 Precision: all: 0.528 allw: 0.828 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.668 F-measure:(Recall,PrecisionW) 0.866 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 2 Recall: 0.909 Precision: all: 0.529 allw: 0.847 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.669 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 3 Recall: 0.911 Precision: all: 0.533 allw: 0.84 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.672 F-measure:(Recall,PrecisionW) 0.874 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 4 Recall: 0.907 Precision: all: 0.526 allw: 0.839 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.666 F-measure:(Recall,PrecisionW) 0.871 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 5 Recall: 0.907 Precision: all: 0.545 allw: 0.851 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.681 F-measure:(Recall,PrecisionW) 0.878 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 6 Recall: 0.904 Precision: all: 0.531 allw: 0.848 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.669 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 7 Recall: 0.91 Precision: all: 0.529 allw: 0.846 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.669 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 8 Recall: 0.91 Precision: all: 0.536 allw: 0.856 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.675 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 9 Recall: 0.906 Precision: all: 0.534 allw: 0.847 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.672 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 10 Recall: 0.91 Precision: all: 0.527 allw: 0.841 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.668 F-measure:(Recall,PrecisionW) 0.874 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 11 Recall: 0.908 Precision: all: 0.539 allw: 0.826 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.677 F-measure:(Recall,PrecisionW) 0.865 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 12 Recall: 0.908 Precision: all: 0.525 allw: 0.839 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.666 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 13 Recall: 0.904 Precision: all: 0.533 allw: 0.827 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.67 F-measure:(Recall,PrecisionW) 0.864 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 14 Recall: 0.909 Precision: all: 0.544 allw: 0.847 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.681 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 15 Recall: 0.911 Precision: all: 0.538 allw: 0.836 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.677 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 16 Recall: 0.906 Precision: all: 0.528 allw: 0.812 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.667 F-measure:(Recall,PrecisionW) 0.857 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 17 Recall: 0.908 Precision: all: 0.534 allw: 0.841 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.672 F-measure:(Recall,PrecisionW) 0.873 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 18 Recall: 0.907 Precision: all: 0.539 allw: 0.865 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.676 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 19 Recall: 0.914 Precision: all: 0.532 allw: 0.835 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.672 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 Model 20 Recall: 0.909 Precision: all: 0.538 allw: 0.853 <3: 0.997 <3w: 0.996 F-measure:(Recall,Precision) 0.676 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 0.999 F-measure:(0,PrecisionIdealW) 0.998 For freely-rotating-chain model: Model ave Inconsistent score: 0.327(1937/5931) Model ave Missing interactions: 0.238 (524/2206) weighted: 0.0582 (1e+05/1.72e+06) <3: 0.00276 (2/724) <3w: 0.00419 (5.56e+03/1.33e+06) Recall: 0.673 Precision: all: 0.762 allw: 0.942 F-measure:(RecallFree,PrecisionFree) 0.715 F-measure:(ReallFree,PrecisionFreeW) 0.785 Final M-score 0.00109 1/921 Model ave Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.93 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.919 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.629 Model 1 Final Recall-score for input query structures: 0.909 Final Precision-score for input query structures: 0.828 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.866 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.38 Model 2 Final Recall-score for input query structures: 0.909 Final Precision-score for input query structures: 0.847 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.432 Model 3 Final Recall-score for input query structures: 0.911 Final Precision-score for input query structures: 0.84 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.874 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.418 Model 4 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.839 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.871 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.404 Model 5 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.851 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.878 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.437 Model 6 Final Recall-score for input query structures: 0.904 Final Precision-score for input query structures: 0.848 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.875 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.423 Model 7 Final Recall-score for input query structures: 0.91 Final Precision-score for input query structures: 0.846 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.432 Model 8 Final Recall-score for input query structures: 0.91 Final Precision-score for input query structures: 0.856 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.882 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.455 Model 9 Final Recall-score for input query structures: 0.906 Final Precision-score for input query structures: 0.847 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.875 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.423 Model 10 Final Recall-score for input query structures: 0.91 Final Precision-score for input query structures: 0.841 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.874 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.418 Model 11 Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.826 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.865 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.376 Model 12 Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.839 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.408 Model 13 Final Recall-score for input query structures: 0.904 Final Precision-score for input query structures: 0.827 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.864 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.371 Model 14 Final Recall-score for input query structures: 0.909 Final Precision-score for input query structures: 0.847 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.432 Model 15 Final Recall-score for input query structures: 0.911 Final Precision-score for input query structures: 0.836 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.408 Model 16 Final Recall-score for input query structures: 0.906 Final Precision-score for input query structures: 0.812 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.857 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.338 Model 17 Final Recall-score for input query structures: 0.908 Final Precision-score for input query structures: 0.841 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.873 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.413 Model 18 Final Recall-score for input query structures: 0.907 Final Precision-score for input query structures: 0.865 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.886 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.474 Model 19 Final Recall-score for input query structures: 0.914 Final Precision-score for input query structures: 0.835 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.872 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.408 Model 20 Final Recall-score for input query structures: 0.909 Final Precision-score for input query structures: 0.853 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.996 Final Recall-score for freely-rotating-chain model: 0.673 Final Precision-score for freely-rotating-chain model: 0.942 Summary: F-score of input query structures: 0.88 F-score of ideal true structures: 0.998 F-score of freely-rotating-chain model: 0.785 DP-Score: 0.446 Statistics: =========== NOESY_Assign: User CPU Time: 89.3 sec. Syst CPU Time: 1.59 sec. Other Processes: User CPU Time: 1.24 sec. Syst CPU Time: 0.06 sec. Total Elapsed Time: 92.2 sec.