# created by ASDP Version 1.0 Copyright(C) 2010 # Tue May 14 15:10:05 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/ZR18_R3Cons_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q ZR18_R3Cons_em_bcr3.pdb.iupac # Summary for c.peaks Total simulated peaks: 683 Number of peaks NOT matched in the Peak List: 220 M score = 0.32 Average shift in HX: 0.0062 Average ab-shift in HX: 0.0098(Assignment used: 231) Average shift in X: -0.023 Average ab-shift in X: 0.079(Assignment used: 191) Average shift in HX2: 0.0014 Average ab-shift in HX2: 0.01(Assignment used: 269) #For peaklist c.peaks: Rmax: 5 Model ave Inconsistent score: 0.0532(115/2163) Model 1 Inconsistent score: 0.0541(117/2163) Model 2 Inconsistent score: 0.0546(118/2163) Model 3 Inconsistent score: 0.0541(117/2163) Model 4 Inconsistent score: 0.055(119/2163) Model 5 Inconsistent score: 0.0573(124/2163) Model 6 Inconsistent score: 0.0522(113/2163) Model 7 Inconsistent score: 0.0564(122/2163) Model 8 Inconsistent score: 0.0578(125/2163) Model 9 Inconsistent score: 0.0573(124/2163) Model 10 Inconsistent score: 0.0546(118/2163) Model ave Missing interactions: 0.6 (2.51e+03/4184) weighted: 0.26 (2.67e+06/1.02e+07) <3: 0.254 (135/531) <3w: 0.182 (1.01e+06/5.53e+06) Model 1 Missing interactions: 0.618 (2.74e+03/4438) weighted: 0.308 (3.86e+06/1.25e+07) <3: 0.253 (135/533) <3w: 0.189 (1.08e+06/5.7e+06) Model 2 Missing interactions: 0.619 (2.76e+03/4464) weighted: 0.32 (4.11e+06/1.28e+07) <3: 0.253 (135/534) <3w: 0.19 (1.07e+06/5.66e+06) Model 3 Missing interactions: 0.622 (2.84e+03/4569) weighted: 0.312 (3.99e+06/1.28e+07) <3: 0.254 (135/532) <3w: 0.178 (1e+06/5.62e+06) Model 4 Missing interactions: 0.611 (2.67e+03/4373) weighted: 0.298 (3.76e+06/1.26e+07) <3: 0.254 (135/532) <3w: 0.191 (1.07e+06/5.62e+06) Model 5 Missing interactions: 0.62 (2.76e+03/4456) weighted: 0.309 (3.98e+06/1.29e+07) <3: 0.255 (135/530) <3w: 0.19 (1.08e+06/5.68e+06) Model 6 Missing interactions: 0.616 (2.73e+03/4428) weighted: 0.307 (3.9e+06/1.27e+07) <3: 0.254 (135/532) <3w: 0.184 (1.06e+06/5.76e+06) Model 7 Missing interactions: 0.618 (2.74e+03/4440) weighted: 0.287 (3.62e+06/1.26e+07) <3: 0.253 (135/534) <3w: 0.179 (1e+06/5.6e+06) Model 8 Missing interactions: 0.615 (2.67e+03/4346) weighted: 0.302 (3.75e+06/1.24e+07) <3: 0.254 (135/531) <3w: 0.194 (1.11e+06/5.69e+06) Model 9 Missing interactions: 0.617 (2.75e+03/4462) weighted: 0.304 (3.84e+06/1.27e+07) <3: 0.254 (135/532) <3w: 0.192 (1.1e+06/5.73e+06) Model 10 Missing interactions: 0.617 (2.72e+03/4404) weighted: 0.297 (3.73e+06/1.26e+07) <3: 0.254 (135/532) <3w: 0.184 (1.04e+06/5.68e+06) Model ave Recall: 0.947 Precision: all: 0.4 allw: 0.74 <3: 0.746 <3w: 0.818 F-measure:(Recall,Precision) 0.563 F-measure:(Recall,PrecisionW) 0.831 F-measure:(0,PrecisionIdeal) 0.854 F-measure:(0,PrecisionIdealW) 0.9 Model 1 Recall: 0.946 Precision: all: 0.382 allw: 0.692 <3: 0.747 <3w: 0.811 F-measure:(Recall,Precision) 0.545 F-measure:(Recall,PrecisionW) 0.799 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.896 Model 2 Recall: 0.945 Precision: all: 0.381 allw: 0.68 <3: 0.747 <3w: 0.81 F-measure:(Recall,Precision) 0.543 F-measure:(Recall,PrecisionW) 0.791 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.895 Model 3 Recall: 0.946 Precision: all: 0.378 allw: 0.688 <3: 0.746 <3w: 0.822 F-measure:(Recall,Precision) 0.54 F-measure:(Recall,PrecisionW) 0.797 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.902 Model 4 Recall: 0.945 Precision: all: 0.389 allw: 0.702 <3: 0.746 <3w: 0.809 F-measure:(Recall,Precision) 0.551 F-measure:(Recall,PrecisionW) 0.805 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.895 Model 5 Recall: 0.943 Precision: all: 0.38 allw: 0.691 <3: 0.745 <3w: 0.81 F-measure:(Recall,Precision) 0.542 F-measure:(Recall,PrecisionW) 0.798 F-measure:(0,PrecisionIdeal) 0.854 F-measure:(0,PrecisionIdealW) 0.895 Model 6 Recall: 0.948 Precision: all: 0.384 allw: 0.693 <3: 0.746 <3w: 0.816 F-measure:(Recall,Precision) 0.547 F-measure:(Recall,PrecisionW) 0.8 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.898 Model 7 Recall: 0.944 Precision: all: 0.382 allw: 0.713 <3: 0.747 <3w: 0.821 F-measure:(Recall,Precision) 0.544 F-measure:(Recall,PrecisionW) 0.812 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.901 Model 8 Recall: 0.942 Precision: all: 0.385 allw: 0.698 <3: 0.746 <3w: 0.806 F-measure:(Recall,Precision) 0.546 F-measure:(Recall,PrecisionW) 0.802 F-measure:(0,PrecisionIdeal) 0.854 F-measure:(0,PrecisionIdealW) 0.893 Model 9 Recall: 0.943 Precision: all: 0.383 allw: 0.696 <3: 0.746 <3w: 0.808 F-measure:(Recall,Precision) 0.544 F-measure:(Recall,PrecisionW) 0.801 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.894 Model 10 Recall: 0.945 Precision: all: 0.383 allw: 0.703 <3: 0.746 <3w: 0.816 F-measure:(Recall,Precision) 0.545 F-measure:(Recall,PrecisionW) 0.806 F-measure:(0,PrecisionIdeal) 0.855 F-measure:(0,PrecisionIdealW) 0.899 For freely-rotating-chain model: Model ave Inconsistent score: 0.434(938/2163) Model ave Missing interactions: 0.521 (874/1677) weighted: 0.317 (4.22e+05/1.33e+06) <3: 0.261 (138/529) <3w: 0.249 (2.43e+05/9.75e+05) Recall: 0.566 Precision: all: 0.479 allw: 0.683 F-measure:(RecallFree,PrecisionFree) 0.519 F-measure:(ReallFree,PrecisionFreeW) 0.619 # Summary for n.peaks Total simulated peaks: 117 Number of peaks NOT matched in the Peak List: 4 M score = 0.034 Average shift in HX: -0.0058 Average ab-shift in HX: 0.0061(Assignment used: 92) Average shift in X: -0.018 Average ab-shift in X: 0.031(Assignment used: 87) Average shift in HX2: -0.0062 Average ab-shift in HX2: 0.0099(Assignment used: 107) #For peaklist n.peaks: Rmax: 5 Model ave Inconsistent score: 0.113(117/1039) Model 1 Inconsistent score: 0.117(122/1039) Model 2 Inconsistent score: 0.121(126/1039) Model 3 Inconsistent score: 0.111(115/1039) Model 4 Inconsistent score: 0.118(123/1039) Model 5 Inconsistent score: 0.119(124/1039) Model 6 Inconsistent score: 0.121(126/1039) Model 7 Inconsistent score: 0.119(124/1039) Model 8 Inconsistent score: 0.118(123/1039) Model 9 Inconsistent score: 0.12(125/1039) Model 10 Inconsistent score: 0.114(118/1039) Model ave Missing interactions: 0.374 (496/1326) weighted: 0.0837 (2.62e+05/3.13e+06) <3: 0.00763 (1/131) <3w: 0.00245 (1.85e+03/7.55e+05) Model 1 Missing interactions: 0.4 (555/1388) weighted: 0.138 (5.75e+05/4.16e+06) <3: 0.00752 (1/133) <3w: 0.00234 (1.83e+03/7.8e+05) Model 2 Missing interactions: 0.4 (555/1388) weighted: 0.129 (5.2e+05/4.02e+06) <3: 0.00746 (1/134) <3w: 0.00237 (1.87e+03/7.88e+05) Model 3 Missing interactions: 0.403 (564/1401) weighted: 0.142 (5.75e+05/4.05e+06) <3: 0.00758 (1/132) <3w: 0.0024 (1.83e+03/7.6e+05) Model 4 Missing interactions: 0.392 (533/1361) weighted: 0.104 (4.18e+05/4.03e+06) <3: 0.00758 (1/132) <3w: 0.0024 (1.83e+03/7.62e+05) Model 5 Missing interactions: 0.411 (579/1410) weighted: 0.103 (4.24e+05/4.12e+06) <3: 0.00769 (1/130) <3w: 0.00229 (1.87e+03/8.15e+05) Model 6 Missing interactions: 0.392 (535/1366) weighted: 0.125 (5.04e+05/4.03e+06) <3: 0.00758 (1/132) <3w: 0.00234 (1.83e+03/7.82e+05) Model 7 Missing interactions: 0.395 (539/1366) weighted: 0.101 (4.07e+05/4.02e+06) <3: 0.00746 (1/134) <3w: 0.00235 (1.83e+03/7.77e+05) Model 8 Missing interactions: 0.399 (543/1362) weighted: 0.129 (5.22e+05/4.05e+06) <3: 0.00763 (1/131) <3w: 0.00237 (1.83e+03/7.7e+05) Model 9 Missing interactions: 0.401 (557/1388) weighted: 0.11 (4.44e+05/4.04e+06) <3: 0.00758 (1/132) <3w: 0.00241 (1.87e+03/7.75e+05) Model 10 Missing interactions: 0.407 (573/1408) weighted: 0.106 (4.15e+05/3.9e+06) <3: 0.00758 (1/132) <3w: 0.00243 (1.87e+03/7.68e+05) Model ave Recall: 0.887 Precision: all: 0.626 allw: 0.916 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.734 F-measure:(Recall,PrecisionW) 0.902 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 1 Recall: 0.883 Precision: all: 0.6 allw: 0.862 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.714 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 2 Recall: 0.879 Precision: all: 0.6 allw: 0.871 <3: 0.993 <3w: 0.998 F-measure:(Recall,Precision) 0.713 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 3 Recall: 0.889 Precision: all: 0.597 allw: 0.858 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.715 F-measure:(Recall,PrecisionW) 0.873 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 4 Recall: 0.882 Precision: all: 0.608 allw: 0.896 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.72 F-measure:(Recall,PrecisionW) 0.889 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 5 Recall: 0.881 Precision: all: 0.589 allw: 0.897 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.706 F-measure:(Recall,PrecisionW) 0.889 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 6 Recall: 0.879 Precision: all: 0.608 allw: 0.875 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.719 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 7 Recall: 0.881 Precision: all: 0.605 allw: 0.899 <3: 0.993 <3w: 0.998 F-measure:(Recall,Precision) 0.718 F-measure:(Recall,PrecisionW) 0.89 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 8 Recall: 0.882 Precision: all: 0.601 allw: 0.871 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.715 F-measure:(Recall,PrecisionW) 0.876 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 9 Recall: 0.88 Precision: all: 0.599 allw: 0.89 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.712 F-measure:(Recall,PrecisionW) 0.885 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 Model 10 Recall: 0.886 Precision: all: 0.593 allw: 0.894 <3: 0.992 <3w: 0.998 F-measure:(Recall,Precision) 0.711 F-measure:(Recall,PrecisionW) 0.89 F-measure:(0,PrecisionIdeal) 0.996 F-measure:(0,PrecisionIdealW) 0.999 For freely-rotating-chain model: Model ave Inconsistent score: 0.439(456/1039) Model ave Missing interactions: 0.25 (172/687) weighted: 0.105 (4.13e+04/3.92e+05) <3: 0.0236 (3/127) <3w: 0.0103 (2.17e+03/2.1e+05) Recall: 0.561 Precision: all: 0.75 allw: 0.895 F-measure:(RecallFree,PrecisionFree) 0.642 F-measure:(ReallFree,PrecisionFreeW) 0.69 Final M-score 0.28 224/800 Model ave Final Recall-score for input query structures: 0.928 Final Precision-score for input query structures: 0.781 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.839 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.848 F-score of ideal true structures: 0.913 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.764 Model 1 Final Recall-score for input query structures: 0.925 Final Precision-score for input query structures: 0.734 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.834 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.819 F-score of ideal true structures: 0.909 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.669 Model 2 Final Recall-score for input query structures: 0.924 Final Precision-score for input query structures: 0.725 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.833 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.813 F-score of ideal true structures: 0.909 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.647 Model 3 Final Recall-score for input query structures: 0.928 Final Precision-score for input query structures: 0.729 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.843 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.816 F-score of ideal true structures: 0.915 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.644 Model 4 Final Recall-score for input query structures: 0.924 Final Precision-score for input query structures: 0.749 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.832 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.827 F-score of ideal true structures: 0.908 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.701 Model 5 Final Recall-score for input query structures: 0.923 Final Precision-score for input query structures: 0.741 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.833 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.822 F-score of ideal true structures: 0.909 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.68 Model 6 Final Recall-score for input query structures: 0.925 Final Precision-score for input query structures: 0.736 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.837 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.82 F-score of ideal true structures: 0.911 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.668 Model 7 Final Recall-score for input query structures: 0.923 Final Precision-score for input query structures: 0.758 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.842 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.832 F-score of ideal true structures: 0.914 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.704 Model 8 Final Recall-score for input query structures: 0.923 Final Precision-score for input query structures: 0.74 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.829 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.821 F-score of ideal true structures: 0.906 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.684 Model 9 Final Recall-score for input query structures: 0.922 Final Precision-score for input query structures: 0.743 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.831 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.823 F-score of ideal true structures: 0.907 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.689 Model 10 Final Recall-score for input query structures: 0.926 Final Precision-score for input query structures: 0.748 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.838 Final Recall-score for freely-rotating-chain model: 0.565 Final Precision-score for freely-rotating-chain model: 0.731 Summary: F-score of input query structures: 0.828 F-score of ideal true structures: 0.912 F-score of freely-rotating-chain model: 0.637 DP-Score: 0.695 Statistics: =========== NOESY_Assign: User CPU Time: 14.8 sec. Syst CPU Time: 0.38 sec. Other Processes: User CPU Time: 0.29 sec. Syst CPU Time: 0.03 sec. Total Elapsed Time: 15.6 sec.