# created by ASDP Version 1.0 Copyright(C) 2010 # Fri May 10 04:27:25 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/GMR137_NMR_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q GMR137_NMR_em_bcr3.pdb.iupac # Summary for n.peaks Total simulated peaks: 115 Number of peaks NOT matched in the Peak List: 11 M score = 0.096 Average shift in HX: 0.0013 Average ab-shift in HX: 0.0018(Assignment used: 76) Average shift in X: 0.0076 Average ab-shift in X: 0.035(Assignment used: 72) Average shift in HX2: 0.00047 Average ab-shift in HX2: 0.0062(Assignment used: 96) #For peaklist n.peaks: Rmax: 5 Model ave Inconsistent score: 0.0161(13/806) Model 1 Inconsistent score: 0.031(25/806) Model 2 Inconsistent score: 0.0261(21/806) Model 3 Inconsistent score: 0.0223(18/806) Model 4 Inconsistent score: 0.0248(20/806) Model 5 Inconsistent score: 0.0261(21/806) Model 6 Inconsistent score: 0.0335(27/806) Model 7 Inconsistent score: 0.0335(27/806) Model 8 Inconsistent score: 0.0273(22/806) Model 9 Inconsistent score: 0.0261(21/806) Model 10 Inconsistent score: 0.0298(24/806) Model 11 Inconsistent score: 0.0261(21/806) Model 12 Inconsistent score: 0.0298(24/806) Model 13 Inconsistent score: 0.0223(18/806) Model 14 Inconsistent score: 0.0298(24/806) Model 15 Inconsistent score: 0.0199(16/806) Model 16 Inconsistent score: 0.0323(26/806) Model 17 Inconsistent score: 0.0174(14/806) Model 18 Inconsistent score: 0.0223(18/806) Model 19 Inconsistent score: 0.0285(23/806) Model 20 Inconsistent score: 0.0261(21/806) Model ave Missing interactions: 0.245 (246/1005) weighted: 0.0529 (1.32e+05/2.5e+06) <3: 0.0588 (7/119) <3w: 0.0365 (2.7e+04/7.39e+05) Model 1 Missing interactions: 0.271 (280/1034) weighted: 0.068 (2.21e+05/3.26e+06) <3: 0.0583 (7/120) <3w: 0.0285 (2.28e+04/8e+05) Model 2 Missing interactions: 0.281 (305/1085) weighted: 0.106 (3.6e+05/3.39e+06) <3: 0.0588 (7/119) <3w: 0.0317 (2.52e+04/7.95e+05) Model 3 Missing interactions: 0.284 (304/1071) weighted: 0.093 (3.22e+05/3.46e+06) <3: 0.0569 (7/123) <3w: 0.0312 (2.41e+04/7.7e+05) Model 4 Missing interactions: 0.269 (283/1054) weighted: 0.0809 (2.87e+05/3.56e+06) <3: 0.0583 (7/120) <3w: 0.0301 (2.34e+04/7.76e+05) Model 5 Missing interactions: 0.282 (305/1082) weighted: 0.0885 (3.1e+05/3.5e+06) <3: 0.0579 (7/121) <3w: 0.0335 (2.56e+04/7.63e+05) Model 6 Missing interactions: 0.274 (286/1043) weighted: 0.0725 (2.38e+05/3.28e+06) <3: 0.0583 (7/120) <3w: 0.0324 (2.41e+04/7.45e+05) Model 7 Missing interactions: 0.282 (296/1051) weighted: 0.081 (2.7e+05/3.33e+06) <3: 0.0593 (7/118) <3w: 0.028 (2.32e+04/8.28e+05) Model 8 Missing interactions: 0.288 (308/1068) weighted: 0.0754 (2.55e+05/3.38e+06) <3: 0.0569 (7/123) <3w: 0.0295 (2.37e+04/8.04e+05) Model 9 Missing interactions: 0.266 (276/1036) weighted: 0.06 (1.96e+05/3.26e+06) <3: 0.0579 (7/121) <3w: 0.0292 (2.35e+04/8.07e+05) Model 10 Missing interactions: 0.255 (259/1017) weighted: 0.0773 (2.59e+05/3.35e+06) <3: 0.0556 (7/126) <3w: 0.0443 (3.52e+04/7.95e+05) Model 11 Missing interactions: 0.247 (249/1007) weighted: 0.0675 (2.18e+05/3.23e+06) <3: 0.0588 (7/119) <3w: 0.0284 (2.34e+04/8.25e+05) Model 12 Missing interactions: 0.258 (266/1031) weighted: 0.0667 (2.21e+05/3.32e+06) <3: 0.0574 (7/122) <3w: 0.0284 (2.28e+04/8.04e+05) Model 13 Missing interactions: 0.28 (299/1067) weighted: 0.0877 (2.86e+05/3.26e+06) <3: 0.0583 (7/120) <3w: 0.0431 (3.51e+04/8.14e+05) Model 14 Missing interactions: 0.284 (305/1075) weighted: 0.072 (2.34e+05/3.24e+06) <3: 0.0579 (7/121) <3w: 0.0274 (2.22e+04/8.08e+05) Model 15 Missing interactions: 0.266 (280/1051) weighted: 0.0883 (3.01e+05/3.41e+06) <3: 0.0547 (7/128) <3w: 0.0314 (2.39e+04/7.62e+05) Model 16 Missing interactions: 0.27 (281/1041) weighted: 0.0802 (2.64e+05/3.29e+06) <3: 0.0579 (7/121) <3w: 0.0289 (2.35e+04/8.14e+05) Model 17 Missing interactions: 0.258 (272/1054) weighted: 0.0776 (2.58e+05/3.32e+06) <3: 0.0565 (7/124) <3w: 0.0298 (2.35e+04/7.89e+05) Model 18 Missing interactions: 0.286 (313/1096) weighted: 0.0747 (2.54e+05/3.4e+06) <3: 0.0574 (7/122) <3w: 0.0423 (3.31e+04/7.82e+05) Model 19 Missing interactions: 0.275 (290/1053) weighted: 0.0842 (2.75e+05/3.26e+06) <3: 0.0579 (7/121) <3w: 0.0295 (2.36e+04/8e+05) Model 20 Missing interactions: 0.263 (273/1040) weighted: 0.0818 (2.62e+05/3.2e+06) <3: 0.0614 (7/114) <3w: 0.0283 (2.22e+04/7.82e+05) Model ave Recall: 0.984 Precision: all: 0.755 allw: 0.947 <3: 0.941 <3w: 0.964 F-measure:(Recall,Precision) 0.855 F-measure:(Recall,PrecisionW) 0.965 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.981 Model 1 Recall: 0.969 Precision: all: 0.729 allw: 0.932 <3: 0.942 <3w: 0.971 F-measure:(Recall,Precision) 0.832 F-measure:(Recall,PrecisionW) 0.95 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.986 Model 2 Recall: 0.974 Precision: all: 0.719 allw: 0.894 <3: 0.941 <3w: 0.968 F-measure:(Recall,Precision) 0.827 F-measure:(Recall,PrecisionW) 0.932 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.984 Model 3 Recall: 0.978 Precision: all: 0.716 allw: 0.907 <3: 0.943 <3w: 0.969 F-measure:(Recall,Precision) 0.827 F-measure:(Recall,PrecisionW) 0.941 F-measure:(0,PrecisionIdeal) 0.971 F-measure:(0,PrecisionIdealW) 0.984 Model 4 Recall: 0.975 Precision: all: 0.731 allw: 0.919 <3: 0.942 <3w: 0.97 F-measure:(Recall,Precision) 0.836 F-measure:(Recall,PrecisionW) 0.946 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.985 Model 5 Recall: 0.974 Precision: all: 0.718 allw: 0.911 <3: 0.942 <3w: 0.967 F-measure:(Recall,Precision) 0.827 F-measure:(Recall,PrecisionW) 0.942 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.983 Model 6 Recall: 0.967 Precision: all: 0.726 allw: 0.927 <3: 0.942 <3w: 0.968 F-measure:(Recall,Precision) 0.829 F-measure:(Recall,PrecisionW) 0.947 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.984 Model 7 Recall: 0.967 Precision: all: 0.718 allw: 0.919 <3: 0.941 <3w: 0.972 F-measure:(Recall,Precision) 0.824 F-measure:(Recall,PrecisionW) 0.942 F-measure:(0,PrecisionIdeal) 0.969 F-measure:(0,PrecisionIdealW) 0.986 Model 8 Recall: 0.973 Precision: all: 0.712 allw: 0.925 <3: 0.943 <3w: 0.971 F-measure:(Recall,Precision) 0.822 F-measure:(Recall,PrecisionW) 0.948 F-measure:(0,PrecisionIdeal) 0.971 F-measure:(0,PrecisionIdealW) 0.985 Model 9 Recall: 0.974 Precision: all: 0.734 allw: 0.94 <3: 0.942 <3w: 0.971 F-measure:(Recall,Precision) 0.837 F-measure:(Recall,PrecisionW) 0.957 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.985 Model 10 Recall: 0.97 Precision: all: 0.745 allw: 0.923 <3: 0.944 <3w: 0.956 F-measure:(Recall,Precision) 0.843 F-measure:(Recall,PrecisionW) 0.946 F-measure:(0,PrecisionIdeal) 0.971 F-measure:(0,PrecisionIdealW) 0.977 Model 11 Recall: 0.974 Precision: all: 0.753 allw: 0.932 <3: 0.941 <3w: 0.972 F-measure:(Recall,Precision) 0.849 F-measure:(Recall,PrecisionW) 0.953 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.986 Model 12 Recall: 0.97 Precision: all: 0.742 allw: 0.933 <3: 0.943 <3w: 0.972 F-measure:(Recall,Precision) 0.841 F-measure:(Recall,PrecisionW) 0.951 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.986 Model 13 Recall: 0.978 Precision: all: 0.72 allw: 0.912 <3: 0.942 <3w: 0.957 F-measure:(Recall,Precision) 0.829 F-measure:(Recall,PrecisionW) 0.944 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.978 Model 14 Recall: 0.97 Precision: all: 0.716 allw: 0.928 <3: 0.942 <3w: 0.973 F-measure:(Recall,Precision) 0.824 F-measure:(Recall,PrecisionW) 0.949 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.986 Model 15 Recall: 0.98 Precision: all: 0.734 allw: 0.912 <3: 0.945 <3w: 0.969 F-measure:(Recall,Precision) 0.839 F-measure:(Recall,PrecisionW) 0.945 F-measure:(0,PrecisionIdeal) 0.972 F-measure:(0,PrecisionIdealW) 0.984 Model 16 Recall: 0.968 Precision: all: 0.73 allw: 0.92 <3: 0.942 <3w: 0.971 F-measure:(Recall,Precision) 0.832 F-measure:(Recall,PrecisionW) 0.943 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.985 Model 17 Recall: 0.983 Precision: all: 0.742 allw: 0.922 <3: 0.944 <3w: 0.97 F-measure:(Recall,Precision) 0.845 F-measure:(Recall,PrecisionW) 0.952 F-measure:(0,PrecisionIdeal) 0.971 F-measure:(0,PrecisionIdealW) 0.985 Model 18 Recall: 0.978 Precision: all: 0.714 allw: 0.925 <3: 0.943 <3w: 0.958 F-measure:(Recall,Precision) 0.826 F-measure:(Recall,PrecisionW) 0.951 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.978 Model 19 Recall: 0.971 Precision: all: 0.725 allw: 0.916 <3: 0.942 <3w: 0.971 F-measure:(Recall,Precision) 0.83 F-measure:(Recall,PrecisionW) 0.943 F-measure:(0,PrecisionIdeal) 0.97 F-measure:(0,PrecisionIdealW) 0.985 Model 20 Recall: 0.974 Precision: all: 0.738 allw: 0.918 <3: 0.939 <3w: 0.972 F-measure:(Recall,Precision) 0.839 F-measure:(Recall,PrecisionW) 0.945 F-measure:(0,PrecisionIdeal) 0.968 F-measure:(0,PrecisionIdealW) 0.986 For freely-rotating-chain model: Model ave Inconsistent score: 0.359(289/806) Model ave Missing interactions: 0.17 (93/547) weighted: 0.0942 (3.01e+04/3.2e+05) <3: 0.0631 (7/111) <3w: 0.0752 (1.3e+04/1.73e+05) Recall: 0.641 Precision: all: 0.83 allw: 0.906 F-measure:(RecallFree,PrecisionFree) 0.724 F-measure:(ReallFree,PrecisionFreeW) 0.751 # Summary for c_aro.peaks Total simulated peaks: 10 Number of peaks NOT matched in the Peak List: 0 M score = 0 Average shift in HX: 0.0014 Average ab-shift in HX: 0.0019(Assignment used: 4) Average shift in X: 0.039 Average ab-shift in X: 0.039(Assignment used: 4) Average shift in HX2: -0.0012 Average ab-shift in HX2: 0.0042(Assignment used: 6) #For peaklist c_aro.peaks: Rmax: 5 Model ave Inconsistent score: 0.023(2/87) Model 1 Inconsistent score: 0.046(4/87) Model 2 Inconsistent score: 0.0345(3/87) Model 3 Inconsistent score: 0.069(6/87) Model 4 Inconsistent score: 0.0805(7/87) Model 5 Inconsistent score: 0.0575(5/87) Model 6 Inconsistent score: 0.0575(5/87) Model 7 Inconsistent score: 0.046(4/87) Model 8 Inconsistent score: 0.023(2/87) Model 9 Inconsistent score: 0.0115(1/87) Model 10 Inconsistent score: 0.0345(3/87) Model 11 Inconsistent score: 0.0345(3/87) Model 12 Inconsistent score: 0.046(4/87) Model 13 Inconsistent score: 0.0345(3/87) Model 14 Inconsistent score: 0.046(4/87) Model 15 Inconsistent score: 0.0345(3/87) Model 16 Inconsistent score: 0.0575(5/87) Model 17 Inconsistent score: 0.023(2/87) Model 18 Inconsistent score: 0.0575(5/87) Model 19 Inconsistent score: 0.0345(3/87) Model 20 Inconsistent score: 0.069(6/87) Model ave Missing interactions: 0.331 (53/160) weighted: 0.146 (1.79e+04/1.22e+05) <3: 0 (0/2) <3w: 0 (0/855) Model 1 Missing interactions: 0.4 (68/170) weighted: 0.227 (7.32e+04/3.23e+05) <3: 0 (0/2) <3w: 0 (0/474) Model 2 Missing interactions: 0.426 (80/188) weighted: 0.221 (6.11e+04/2.77e+05) <3: 0 (0/1) <3w: 0 (0/180) Model 3 Missing interactions: 0.403 (71/176) weighted: 0.153 (4.65e+04/3.04e+05) <3: 0 (0/2) <3w: 0 (0/901) Model 4 Missing interactions: 0.469 (90/192) weighted: 0.344 (1.07e+05/3.12e+05) <3: 0 (0/4) <3w: 0 (0/1.76e+03) Model 5 Missing interactions: 0.389 (65/167) weighted: 0.222 (5.59e+04/2.52e+05) <3: 0 (0/3) <3w: 0 (0/712) Model 6 Missing interactions: 0.403 (73/181) weighted: 0.172 (4.52e+04/2.63e+05) <3: 0 (0/2) <3w: 0 (0/562) Model 7 Missing interactions: 0.398 (70/176) weighted: 0.255 (7.22e+04/2.83e+05) <3: 0 (0/2) <3w: 0 (0/1.37e+04) Model 8 Missing interactions: 0.417 (80/192) weighted: 0.189 (5.58e+04/2.95e+05) <3: 0 (0/2) <3w: 0 (0/3.06e+03) Model 9 Missing interactions: 0.412 (70/170) weighted: 0.085 (2.7e+04/3.17e+05) <3: 0 (0/1) <3w: 0 (0/117) Model 10 Missing interactions: 0.357 (55/154) weighted: 0.141 (3.96e+04/2.8e+05) <3: 0 (0/2) <3w: 0 (0/8.72e+03) Model 11 Missing interactions: 0.364 (60/165) weighted: 0.216 (6.15e+04/2.85e+05) <3: 0 (0/2) <3w: 0 (0/2.65e+03) Model 12 Missing interactions: 0.399 (75/188) weighted: 0.274 (7.78e+04/2.84e+05) <3: 0 (0/2) <3w: 0 (0/2.7e+04) Model 13 Missing interactions: 0.413 (76/184) weighted: 0.14 (4.26e+04/3.04e+05) <3: 0 (0/2) <3w: 0 (0/523) Model 14 Missing interactions: 0.391 (70/179) weighted: 0.105 (2.83e+04/2.7e+05) <3: 0 (0/3) <3w: 0 (0/1.15e+03) Model 15 Missing interactions: 0.408 (71/174) weighted: 0.182 (5.19e+04/2.86e+05) <3: 0 (0/3) <3w: 0 (0/485) Model 16 Missing interactions: 0.435 (80/184) weighted: 0.175 (5.1e+04/2.92e+05) <3: 0 (0/3) <3w: 0 (0/1.34e+03) Model 17 Missing interactions: 0.396 (72/182) weighted: 0.14 (3.64e+04/2.6e+05) <3: 0 (0/3) <3w: 0 (0/5.31e+03) Model 18 Missing interactions: 0.428 (74/173) weighted: 0.188 (4.13e+04/2.2e+05) <3: 0 (0/4) <3w: 0 (0/966) Model 19 Missing interactions: 0.408 (71/174) weighted: 0.242 (6.94e+04/2.86e+05) <3: 0 (0/3) <3w: 0 (0/709) Model 20 Missing interactions: 0.418 (64/153) weighted: 0.237 (5.3e+04/2.24e+05) <3: 0 (0/1) <3w: 0 (0/276) Model ave Recall: 0.977 Precision: all: 0.669 allw: 0.854 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.794 F-measure:(Recall,PrecisionW) 0.911 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 1 Recall: 0.954 Precision: all: 0.6 allw: 0.773 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.737 F-measure:(Recall,PrecisionW) 0.854 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 2 Recall: 0.966 Precision: all: 0.574 allw: 0.779 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.72 F-measure:(Recall,PrecisionW) 0.862 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 3 Recall: 0.931 Precision: all: 0.597 allw: 0.847 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.727 F-measure:(Recall,PrecisionW) 0.887 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 4 Recall: 0.92 Precision: all: 0.531 allw: 0.656 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.673 F-measure:(Recall,PrecisionW) 0.766 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 5 Recall: 0.943 Precision: all: 0.611 allw: 0.778 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.741 F-measure:(Recall,PrecisionW) 0.853 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 6 Recall: 0.943 Precision: all: 0.597 allw: 0.828 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.731 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 7 Recall: 0.954 Precision: all: 0.602 allw: 0.745 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.738 F-measure:(Recall,PrecisionW) 0.836 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 8 Recall: 0.977 Precision: all: 0.583 allw: 0.811 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.731 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.989 Precision: all: 0.588 allw: 0.915 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.738 F-measure:(Recall,PrecisionW) 0.95 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 10 Recall: 0.966 Precision: all: 0.643 allw: 0.859 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.772 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 11 Recall: 0.966 Precision: all: 0.636 allw: 0.784 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.767 F-measure:(Recall,PrecisionW) 0.866 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 12 Recall: 0.954 Precision: all: 0.601 allw: 0.726 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.737 F-measure:(Recall,PrecisionW) 0.825 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.966 Precision: all: 0.587 allw: 0.86 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.73 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 14 Recall: 0.954 Precision: all: 0.609 allw: 0.895 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.743 F-measure:(Recall,PrecisionW) 0.924 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 15 Recall: 0.966 Precision: all: 0.592 allw: 0.818 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.734 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.943 Precision: all: 0.565 allw: 0.825 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.707 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 17 Recall: 0.977 Precision: all: 0.604 allw: 0.86 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.747 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 18 Recall: 0.943 Precision: all: 0.572 allw: 0.812 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.712 F-measure:(Recall,PrecisionW) 0.873 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 19 Recall: 0.966 Precision: all: 0.592 allw: 0.758 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.734 F-measure:(Recall,PrecisionW) 0.849 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 20 Recall: 0.931 Precision: all: 0.582 allw: 0.763 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.716 F-measure:(Recall,PrecisionW) 0.839 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 For freely-rotating-chain model: Model ave Inconsistent score: 0.644(56/87) Model ave Missing interactions: 0.259 (7/27) weighted: 0.169 (664/3.92e+03) <3: nan (0/0) <3w: nan (0/0) Recall: 0.356 Precision: all: 0.741 allw: 0.831 F-measure:(RecallFree,PrecisionFree) 0.481 F-measure:(ReallFree,PrecisionFreeW) 0.499 # Summary for c_ali.peaks Total simulated peaks: 466 Number of peaks NOT matched in the Peak List: 48 M score = 0.1 Average shift in HX: 0.0007 Average ab-shift in HX: 0.0022(Assignment used: 238) Average shift in X: 0.0031 Average ab-shift in X: 0.024(Assignment used: 194) Average shift in HX2: -0.0015 Average ab-shift in HX2: 0.0071(Assignment used: 269) #For peaklist c_ali.peaks: Rmax: 5 Model ave Inconsistent score: 0.00625(10/1601) Model 1 Inconsistent score: 0.00874(14/1601) Model 2 Inconsistent score: 0.00999(16/1601) Model 3 Inconsistent score: 0.0112(18/1601) Model 4 Inconsistent score: 0.00999(16/1601) Model 5 Inconsistent score: 0.00874(14/1601) Model 6 Inconsistent score: 0.0119(19/1601) Model 7 Inconsistent score: 0.015(24/1601) Model 8 Inconsistent score: 0.00937(15/1601) Model 9 Inconsistent score: 0.0112(18/1601) Model 10 Inconsistent score: 0.0156(25/1601) Model 11 Inconsistent score: 0.0125(20/1601) Model 12 Inconsistent score: 0.0125(20/1601) Model 13 Inconsistent score: 0.0106(17/1601) Model 14 Inconsistent score: 0.0112(18/1601) Model 15 Inconsistent score: 0.00937(15/1601) Model 16 Inconsistent score: 0.0106(17/1601) Model 17 Inconsistent score: 0.0125(20/1601) Model 18 Inconsistent score: 0.0119(19/1601) Model 19 Inconsistent score: 0.00999(16/1601) Model 20 Inconsistent score: 0.0119(19/1601) Model ave Missing interactions: 0.468 (1.22e+03/2603) weighted: 0.0795 (5.46e+05/6.86e+06) <3: 0.0327 (12/367) <3w: 0.0184 (7.27e+04/3.95e+06) Model 1 Missing interactions: 0.489 (1.35e+03/2768) weighted: 0.137 (1.23e+06/9.01e+06) <3: 0.0323 (12/372) <3w: 0.0172 (7.33e+04/4.27e+06) Model 2 Missing interactions: 0.499 (1.41e+03/2823) weighted: 0.145 (1.32e+06/9.14e+06) <3: 0.0326 (12/368) <3w: 0.0171 (7.2e+04/4.21e+06) Model 3 Missing interactions: 0.499 (1.39e+03/2779) weighted: 0.141 (1.27e+06/9e+06) <3: 0.0325 (12/369) <3w: 0.017 (7.02e+04/4.12e+06) Model 4 Missing interactions: 0.505 (1.44e+03/2842) weighted: 0.141 (1.29e+06/9.17e+06) <3: 0.0326 (12/368) <3w: 0.0166 (6.95e+04/4.18e+06) Model 5 Missing interactions: 0.51 (1.49e+03/2927) weighted: 0.149 (1.41e+06/9.5e+06) <3: 0.0326 (12/368) <3w: 0.0177 (7.43e+04/4.2e+06) Model 6 Missing interactions: 0.511 (1.46e+03/2868) weighted: 0.141 (1.25e+06/8.84e+06) <3: 0.0323 (12/372) <3w: 0.0175 (7.13e+04/4.07e+06) Model 7 Missing interactions: 0.5 (1.4e+03/2801) weighted: 0.141 (1.27e+06/9.01e+06) <3: 0.0326 (12/368) <3w: 0.0177 (7.37e+04/4.15e+06) Model 8 Missing interactions: 0.516 (1.51e+03/2934) weighted: 0.15 (1.38e+06/9.22e+06) <3: 0.032 (12/375) <3w: 0.0177 (7.27e+04/4.1e+06) Model 9 Missing interactions: 0.501 (1.43e+03/2860) weighted: 0.125 (1.15e+06/9.2e+06) <3: 0.0323 (12/372) <3w: 0.0174 (7.29e+04/4.18e+06) Model 10 Missing interactions: 0.497 (1.38e+03/2777) weighted: 0.155 (1.42e+06/9.17e+06) <3: 0.0321 (12/374) <3w: 0.0172 (7.25e+04/4.22e+06) Model 11 Missing interactions: 0.488 (1.33e+03/2728) weighted: 0.12 (1.03e+06/8.55e+06) <3: 0.0325 (12/369) <3w: 0.0175 (7.25e+04/4.15e+06) Model 12 Missing interactions: 0.499 (1.38e+03/2777) weighted: 0.116 (1.02e+06/8.79e+06) <3: 0.0323 (12/372) <3w: 0.0169 (6.91e+04/4.08e+06) Model 13 Missing interactions: 0.508 (1.45e+03/2859) weighted: 0.157 (1.44e+06/9.14e+06) <3: 0.0324 (12/370) <3w: 0.0175 (7.29e+04/4.15e+06) Model 14 Missing interactions: 0.503 (1.43e+03/2842) weighted: 0.144 (1.33e+06/9.2e+06) <3: 0.0326 (12/368) <3w: 0.0164 (6.88e+04/4.2e+06) Model 15 Missing interactions: 0.494 (1.36e+03/2745) weighted: 0.131 (1.16e+06/8.84e+06) <3: 0.032 (12/375) <3w: 0.0177 (7.23e+04/4.1e+06) Model 16 Missing interactions: 0.503 (1.43e+03/2841) weighted: 0.123 (1.12e+06/9.16e+06) <3: 0.0326 (12/368) <3w: 0.0167 (6.86e+04/4.11e+06) Model 17 Missing interactions: 0.503 (1.44e+03/2862) weighted: 0.144 (1.31e+06/9.12e+06) <3: 0.0322 (12/373) <3w: 0.0167 (6.83e+04/4.1e+06) Model 18 Missing interactions: 0.508 (1.47e+03/2889) weighted: 0.134 (1.23e+06/9.19e+06) <3: 0.0328 (12/366) <3w: 0.0173 (7.29e+04/4.21e+06) Model 19 Missing interactions: 0.502 (1.41e+03/2815) weighted: 0.147 (1.36e+06/9.2e+06) <3: 0.0326 (12/368) <3w: 0.0192 (7.95e+04/4.14e+06) Model 20 Missing interactions: 0.484 (1.31e+03/2707) weighted: 0.128 (1.13e+06/8.83e+06) <3: 0.0329 (12/365) <3w: 0.0164 (6.97e+04/4.24e+06) Model ave Recall: 0.994 Precision: all: 0.532 allw: 0.92 <3: 0.967 <3w: 0.982 F-measure:(Recall,Precision) 0.693 F-measure:(Recall,PrecisionW) 0.956 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 1 Recall: 0.991 Precision: all: 0.511 allw: 0.863 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.674 F-measure:(Recall,PrecisionW) 0.923 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 2 Recall: 0.99 Precision: all: 0.501 allw: 0.855 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.665 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 3 Recall: 0.989 Precision: all: 0.501 allw: 0.859 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.665 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 4 Recall: 0.99 Precision: all: 0.495 allw: 0.859 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.66 F-measure:(Recall,PrecisionW) 0.92 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.992 Model 5 Recall: 0.991 Precision: all: 0.49 allw: 0.851 <3: 0.967 <3w: 0.982 F-measure:(Recall,Precision) 0.656 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 6 Recall: 0.988 Precision: all: 0.489 allw: 0.859 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.654 F-measure:(Recall,PrecisionW) 0.919 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 7 Recall: 0.985 Precision: all: 0.5 allw: 0.859 <3: 0.967 <3w: 0.982 F-measure:(Recall,Precision) 0.663 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 8 Recall: 0.991 Precision: all: 0.484 allw: 0.85 <3: 0.968 <3w: 0.982 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 9 Recall: 0.989 Precision: all: 0.499 allw: 0.875 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.664 F-measure:(Recall,PrecisionW) 0.928 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 10 Recall: 0.984 Precision: all: 0.503 allw: 0.845 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.666 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 11 Recall: 0.988 Precision: all: 0.512 allw: 0.88 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.674 F-measure:(Recall,PrecisionW) 0.931 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 12 Recall: 0.988 Precision: all: 0.501 allw: 0.884 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.665 F-measure:(Recall,PrecisionW) 0.933 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 13 Recall: 0.989 Precision: all: 0.492 allw: 0.843 <3: 0.968 <3w: 0.982 F-measure:(Recall,Precision) 0.657 F-measure:(Recall,PrecisionW) 0.91 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 14 Recall: 0.989 Precision: all: 0.497 allw: 0.856 <3: 0.967 <3w: 0.984 F-measure:(Recall,Precision) 0.661 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.992 Model 15 Recall: 0.991 Precision: all: 0.506 allw: 0.869 <3: 0.968 <3w: 0.982 F-measure:(Recall,Precision) 0.67 F-measure:(Recall,PrecisionW) 0.926 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.991 Model 16 Recall: 0.989 Precision: all: 0.497 allw: 0.877 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.662 F-measure:(Recall,PrecisionW) 0.93 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.992 Model 17 Recall: 0.988 Precision: all: 0.497 allw: 0.856 <3: 0.968 <3w: 0.983 F-measure:(Recall,Precision) 0.661 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 0.984 F-measure:(0,PrecisionIdealW) 0.992 Model 18 Recall: 0.988 Precision: all: 0.492 allw: 0.866 <3: 0.967 <3w: 0.983 F-measure:(Recall,Precision) 0.656 F-measure:(Recall,PrecisionW) 0.923 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.991 Model 19 Recall: 0.99 Precision: all: 0.498 allw: 0.853 <3: 0.967 <3w: 0.981 F-measure:(Recall,Precision) 0.663 F-measure:(Recall,PrecisionW) 0.916 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.99 Model 20 Recall: 0.988 Precision: all: 0.516 allw: 0.872 <3: 0.967 <3w: 0.984 F-measure:(Recall,Precision) 0.678 F-measure:(Recall,PrecisionW) 0.926 F-measure:(0,PrecisionIdeal) 0.983 F-measure:(0,PrecisionIdealW) 0.992 For freely-rotating-chain model: Model ave Inconsistent score: 0.324(519/1601) Model ave Missing interactions: 0.341 (400/1174) weighted: 0.0995 (8.81e+04/8.85e+05) <3: 0.0336 (12/357) <3w: 0.028 (1.86e+04/6.63e+05) Recall: 0.676 Precision: all: 0.659 allw: 0.901 F-measure:(RecallFree,PrecisionFree) 0.667 F-measure:(ReallFree,PrecisionFreeW) 0.772 Final M-score 0.0998 59/591 Model ave Final Recall-score for input query structures: 0.99 Final Precision-score for input query structures: 0.927 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.979 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.957 F-score of ideal true structures: 0.989 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.861 Model 1 Final Recall-score for input query structures: 0.983 Final Precision-score for input query structures: 0.879 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.928 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.733 Model 2 Final Recall-score for input query structures: 0.984 Final Precision-score for input query structures: 0.864 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.92 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.698 Model 3 Final Recall-score for input query structures: 0.983 Final Precision-score for input query structures: 0.872 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.924 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.716 Model 4 Final Recall-score for input query structures: 0.983 Final Precision-score for input query structures: 0.87 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.923 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.708 Model 5 Final Recall-score for input query structures: 0.984 Final Precision-score for input query structures: 0.866 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.98 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.921 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.703 Model 6 Final Recall-score for input query structures: 0.98 Final Precision-score for input query structures: 0.876 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.98 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.925 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.72 Model 7 Final Recall-score for input query structures: 0.978 Final Precision-score for input query structures: 0.872 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.922 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.707 Model 8 Final Recall-score for input query structures: 0.984 Final Precision-score for input query structures: 0.868 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.98 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.923 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.711 Model 9 Final Recall-score for input query structures: 0.984 Final Precision-score for input query structures: 0.892 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.936 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.767 Model 10 Final Recall-score for input query structures: 0.979 Final Precision-score for input query structures: 0.866 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.979 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.919 F-score of ideal true structures: 0.989 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.697 Model 11 Final Recall-score for input query structures: 0.982 Final Precision-score for input query structures: 0.892 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.935 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.763 Model 12 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.893 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.935 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.76 Model 13 Final Recall-score for input query structures: 0.985 Final Precision-score for input query structures: 0.861 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.978 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.919 F-score of ideal true structures: 0.989 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.697 Model 14 Final Recall-score for input query structures: 0.982 Final Precision-score for input query structures: 0.875 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.982 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.925 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.717 Model 15 Final Recall-score for input query structures: 0.986 Final Precision-score for input query structures: 0.88 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.98 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.93 F-score of ideal true structures: 0.99 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.741 Model 16 Final Recall-score for input query structures: 0.981 Final Precision-score for input query structures: 0.887 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.932 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.747 Model 17 Final Recall-score for input query structures: 0.986 Final Precision-score for input query structures: 0.874 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.981 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.926 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.721 Model 18 Final Recall-score for input query structures: 0.983 Final Precision-score for input query structures: 0.881 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.979 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.929 F-score of ideal true structures: 0.989 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.74 Model 19 Final Recall-score for input query structures: 0.983 Final Precision-score for input query structures: 0.867 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.979 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.921 F-score of ideal true structures: 0.989 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.706 Model 20 Final Recall-score for input query structures: 0.982 Final Precision-score for input query structures: 0.882 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.982 Final Recall-score for freely-rotating-chain model: 0.654 Final Precision-score for freely-rotating-chain model: 0.902 Summary: F-score of input query structures: 0.929 F-score of ideal true structures: 0.991 F-score of freely-rotating-chain model: 0.758 DP-Score: 0.734 Statistics: =========== NOESY_Assign: User CPU Time: 20.6 sec. Syst CPU Time: 0.35 sec. Other Processes: User CPU Time: 0.3 sec. Syst CPU Time: 0.03 sec. Total Elapsed Time: 21.3 sec.