# created by ASDP Version 1.0 Copyright(C) 2010 # Sat May 11 02:39:36 2013 # Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign # -c /data/PSVS/PSVS-v1.4-dev/results/UUR17A_R3_em_bcr3/rpf_calc/input/ctrl_file # -o rpf_calc # -q UUR17A_R3_em_bcr3.pdb.iupac # Summary for n.peaks Total simulated peaks: 144 Number of peaks NOT matched in the Peak List: 6 M score = 0.042 Average shift in HX: 8.5e-05 Average ab-shift in HX: 0.003(Assignment used: 116) Average shift in X: 0.0064 Average ab-shift in X: 0.019(Assignment used: 110) Average shift in HX2: -0.00094 Average ab-shift in HX2: 0.0063(Assignment used: 130) #For peaklist n.peaks: Rmax: 5 Model ave Inconsistent score: 0.131(200/1528) Model 1 Inconsistent score: 0.124(189/1528) Model 2 Inconsistent score: 0.126(193/1528) Model 3 Inconsistent score: 0.124(190/1528) Model 4 Inconsistent score: 0.124(190/1528) Model 5 Inconsistent score: 0.133(203/1528) Model 6 Inconsistent score: 0.118(181/1528) Model 7 Inconsistent score: 0.123(188/1528) Model 8 Inconsistent score: 0.125(191/1528) Model 9 Inconsistent score: 0.114(174/1528) Model 10 Inconsistent score: 0.122(186/1528) Model 11 Inconsistent score: 0.126(193/1528) Model 12 Inconsistent score: 0.126(193/1528) Model 13 Inconsistent score: 0.122(187/1528) Model 14 Inconsistent score: 0.118(181/1528) Model 15 Inconsistent score: 0.124(189/1528) Model 16 Inconsistent score: 0.125(191/1528) Model 17 Inconsistent score: 0.119(182/1528) Model 18 Inconsistent score: 0.129(197/1528) Model 19 Inconsistent score: 0.122(186/1528) Model 20 Inconsistent score: 0.135(206/1528) Model ave Missing interactions: 0.243 (383/1574) weighted: 0.0295 (1.23e+05/4.16e+06) <3: 0 (0/217) <3w: 0 (0/1.07e+06) Model 1 Missing interactions: 0.287 (494/1720) weighted: 0.046 (2.26e+05/4.9e+06) <3: 0 (0/232) <3w: 0 (0/1.12e+06) Model 2 Missing interactions: 0.293 (519/1769) weighted: 0.0527 (2.64e+05/5.01e+06) <3: 0 (0/235) <3w: 0 (0/1.1e+06) Model 3 Missing interactions: 0.298 (528/1771) weighted: 0.0601 (3.04e+05/5.06e+06) <3: 0 (0/236) <3w: 0 (0/1.09e+06) Model 4 Missing interactions: 0.289 (501/1736) weighted: 0.0451 (2.3e+05/5.09e+06) <3: 0 (0/226) <3w: 0 (0/1.1e+06) Model 5 Missing interactions: 0.311 (560/1803) weighted: 0.0615 (3.26e+05/5.3e+06) <3: 0 (0/232) <3w: 0 (0/1.1e+06) Model 6 Missing interactions: 0.29 (512/1768) weighted: 0.0421 (2.14e+05/5.07e+06) <3: 0 (0/226) <3w: 0 (0/1.14e+06) Model 7 Missing interactions: 0.289 (509/1762) weighted: 0.0454 (2.25e+05/4.96e+06) <3: 0 (0/231) <3w: 0 (0/1.11e+06) Model 8 Missing interactions: 0.298 (527/1770) weighted: 0.057 (2.91e+05/5.1e+06) <3: 0 (0/226) <3w: 0 (0/1.09e+06) Model 9 Missing interactions: 0.297 (526/1774) weighted: 0.0535 (2.75e+05/5.14e+06) <3: 0 (0/231) <3w: 0 (0/1.09e+06) Model 10 Missing interactions: 0.292 (518/1775) weighted: 0.0499 (2.46e+05/4.93e+06) <3: 0 (0/235) <3w: 0 (0/1.12e+06) Model 11 Missing interactions: 0.301 (532/1770) weighted: 0.057 (3.06e+05/5.36e+06) <3: 0 (0/232) <3w: 0 (0/1.1e+06) Model 12 Missing interactions: 0.295 (516/1747) weighted: 0.0429 (2.14e+05/4.99e+06) <3: 0 (0/234) <3w: 0 (0/1.11e+06) Model 13 Missing interactions: 0.306 (550/1797) weighted: 0.0578 (2.99e+05/5.18e+06) <3: 0 (0/231) <3w: 0 (0/1.1e+06) Model 14 Missing interactions: 0.291 (515/1767) weighted: 0.0426 (2.17e+05/5.1e+06) <3: 0 (0/234) <3w: 0 (0/1.11e+06) Model 15 Missing interactions: 0.286 (498/1739) weighted: 0.0484 (2.47e+05/5.1e+06) <3: 0 (0/230) <3w: 0 (0/1.11e+06) Model 16 Missing interactions: 0.291 (512/1758) weighted: 0.0449 (2.33e+05/5.19e+06) <3: 0 (0/241) <3w: 0 (0/1.09e+06) Model 17 Missing interactions: 0.309 (553/1791) weighted: 0.0494 (2.5e+05/5.05e+06) <3: 0 (0/239) <3w: 0 (0/1.14e+06) Model 18 Missing interactions: 0.312 (558/1788) weighted: 0.052 (2.69e+05/5.18e+06) <3: 0 (0/238) <3w: 0 (0/1.13e+06) Model 19 Missing interactions: 0.308 (552/1793) weighted: 0.0512 (2.64e+05/5.15e+06) <3: 0 (0/242) <3w: 0 (0/1.11e+06) Model 20 Missing interactions: 0.289 (495/1711) weighted: 0.0447 (2.25e+05/5.04e+06) <3: 0 (0/239) <3w: 0 (0/1.14e+06) Model ave Recall: 0.869 Precision: all: 0.757 allw: 0.971 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.809 F-measure:(Recall,PrecisionW) 0.917 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 1 Recall: 0.876 Precision: all: 0.713 allw: 0.954 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.786 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 2 Recall: 0.874 Precision: all: 0.707 allw: 0.947 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.781 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 3 Recall: 0.876 Precision: all: 0.702 allw: 0.94 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.779 F-measure:(Recall,PrecisionW) 0.907 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 4 Recall: 0.876 Precision: all: 0.711 allw: 0.955 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.785 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 5 Recall: 0.867 Precision: all: 0.689 allw: 0.939 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.768 F-measure:(Recall,PrecisionW) 0.901 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 6 Recall: 0.882 Precision: all: 0.71 allw: 0.958 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.787 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 7 Recall: 0.877 Precision: all: 0.711 allw: 0.955 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.785 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 8 Recall: 0.875 Precision: all: 0.702 allw: 0.943 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.779 F-measure:(Recall,PrecisionW) 0.908 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 9 Recall: 0.886 Precision: all: 0.703 allw: 0.946 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.784 F-measure:(Recall,PrecisionW) 0.915 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 10 Recall: 0.878 Precision: all: 0.708 allw: 0.95 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.784 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 11 Recall: 0.874 Precision: all: 0.699 allw: 0.943 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.777 F-measure:(Recall,PrecisionW) 0.907 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 12 Recall: 0.874 Precision: all: 0.705 allw: 0.957 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.78 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 13 Recall: 0.878 Precision: all: 0.694 allw: 0.942 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.775 F-measure:(Recall,PrecisionW) 0.909 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 14 Recall: 0.882 Precision: all: 0.709 allw: 0.957 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.786 F-measure:(Recall,PrecisionW) 0.918 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 15 Recall: 0.876 Precision: all: 0.714 allw: 0.952 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.787 F-measure:(Recall,PrecisionW) 0.912 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 16 Recall: 0.875 Precision: all: 0.709 allw: 0.955 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.783 F-measure:(Recall,PrecisionW) 0.913 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 17 Recall: 0.881 Precision: all: 0.691 allw: 0.951 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.775 F-measure:(Recall,PrecisionW) 0.914 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 18 Recall: 0.871 Precision: all: 0.688 allw: 0.948 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.769 F-measure:(Recall,PrecisionW) 0.908 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 19 Recall: 0.878 Precision: all: 0.692 allw: 0.949 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.774 F-measure:(Recall,PrecisionW) 0.912 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 Model 20 Recall: 0.865 Precision: all: 0.711 allw: 0.955 <3: 1 <3w: 1 F-measure:(Recall,Precision) 0.78 F-measure:(Recall,PrecisionW) 0.908 F-measure:(0,PrecisionIdeal) 1 F-measure:(0,PrecisionIdealW) 1 For freely-rotating-chain model: Model ave Inconsistent score: 0.403(616/1528) Model ave Missing interactions: 0.122 (108/884) weighted: 0.0376 (1.99e+04/5.29e+05) <3: 0 (0/170) <3w: 0 (0/2.94e+05) Recall: 0.597 Precision: all: 0.878 allw: 0.962 F-measure:(RecallFree,PrecisionFree) 0.711 F-measure:(ReallFree,PrecisionFreeW) 0.737 # Summary for c_aro.peaks Total simulated peaks: 32 Number of peaks NOT matched in the Peak List: 9 M score = 0.28 Average shift in HX: -0.0033 Average ab-shift in HX: 0.0061(Assignment used: 13) Average shift in X: -0.012 Average ab-shift in X: 0.062(Assignment used: 13) Average shift in HX2: -0.0038 Average ab-shift in HX2: 0.01(Assignment used: 18) #For peaklist c_aro.peaks: Rmax: 5 Model ave Inconsistent score: 0.185(39/211) Model 1 Inconsistent score: 0.18(38/211) Model 2 Inconsistent score: 0.137(29/211) Model 3 Inconsistent score: 0.118(25/211) Model 4 Inconsistent score: 0.209(44/211) Model 5 Inconsistent score: 0.109(23/211) Model 6 Inconsistent score: 0.137(29/211) Model 7 Inconsistent score: 0.142(30/211) Model 8 Inconsistent score: 0.152(32/211) Model 9 Inconsistent score: 0.166(35/211) Model 10 Inconsistent score: 0.118(25/211) Model 11 Inconsistent score: 0.161(34/211) Model 12 Inconsistent score: 0.0995(21/211) Model 13 Inconsistent score: 0.152(32/211) Model 14 Inconsistent score: 0.0995(21/211) Model 15 Inconsistent score: 0.133(28/211) Model 16 Inconsistent score: 0.133(28/211) Model 17 Inconsistent score: 0.128(27/211) Model 18 Inconsistent score: 0.142(30/211) Model 19 Inconsistent score: 0.142(30/211) Model 20 Inconsistent score: 0.142(30/211) Model ave Missing interactions: 0.519 (203/391) weighted: 0.268 (9.11e+04/3.4e+05) <3: 0.188 (3/16) <3w: 0.346 (2.72e+04/7.85e+04) Model 1 Missing interactions: 0.596 (298/500) weighted: 0.443 (3.24e+05/7.32e+05) <3: 0.167 (3/18) <3w: 0.342 (2.72e+04/7.96e+04) Model 2 Missing interactions: 0.563 (286/508) weighted: 0.361 (2.84e+05/7.88e+05) <3: 0.15 (3/20) <3w: 0.242 (2.72e+04/1.12e+05) Model 3 Missing interactions: 0.59 (304/515) weighted: 0.392 (3.12e+05/7.96e+05) <3: 0.167 (3/18) <3w: 0.356 (2.72e+04/7.65e+04) Model 4 Missing interactions: 0.56 (251/448) weighted: 0.367 (2.45e+05/6.69e+05) <3: 0.2 (3/15) <3w: 0.335 (2.72e+04/8.13e+04) Model 5 Missing interactions: 0.58 (302/521) weighted: 0.408 (3.31e+05/8.12e+05) <3: 0.167 (3/18) <3w: 0.272 (2.72e+04/1e+05) Model 6 Missing interactions: 0.56 (267/477) weighted: 0.41 (3.15e+05/7.67e+05) <3: 0.2 (3/15) <3w: 0.317 (2.72e+04/8.58e+04) Model 7 Missing interactions: 0.594 (304/512) weighted: 0.38 (3.07e+05/8.09e+05) <3: 0.2 (3/15) <3w: 0.283 (2.72e+04/9.59e+04) Model 8 Missing interactions: 0.594 (316/532) weighted: 0.379 (3.18e+05/8.4e+05) <3: 0.167 (3/18) <3w: 0.325 (2.72e+04/8.36e+04) Model 9 Missing interactions: 0.566 (250/442) weighted: 0.359 (2.45e+05/6.83e+05) <3: 0.176 (3/17) <3w: 0.3 (2.72e+04/9.05e+04) Model 10 Missing interactions: 0.584 (300/514) weighted: 0.387 (3.2e+05/8.28e+05) <3: 0.188 (3/16) <3w: 0.335 (2.72e+04/8.11e+04) Model 11 Missing interactions: 0.601 (310/516) weighted: 0.393 (3.24e+05/8.25e+05) <3: 0.158 (3/19) <3w: 0.316 (2.72e+04/8.6e+04) Model 12 Missing interactions: 0.572 (281/491) weighted: 0.405 (2.88e+05/7.11e+05) <3: 0.167 (3/18) <3w: 0.332 (2.72e+04/8.2e+04) Model 13 Missing interactions: 0.575 (277/482) weighted: 0.444 (3.53e+05/7.96e+05) <3: 0.176 (3/17) <3w: 0.3 (2.72e+04/9.07e+04) Model 14 Missing interactions: 0.576 (301/523) weighted: 0.422 (3.46e+05/8.21e+05) <3: 0.188 (3/16) <3w: 0.256 (2.72e+04/1.06e+05) Model 15 Missing interactions: 0.555 (257/463) weighted: 0.353 (2.44e+05/6.92e+05) <3: 0.188 (3/16) <3w: 0.352 (2.72e+04/7.73e+04) Model 16 Missing interactions: 0.575 (281/489) weighted: 0.418 (2.99e+05/7.16e+05) <3: 0.176 (3/17) <3w: 0.286 (2.72e+04/9.5e+04) Model 17 Missing interactions: 0.571 (284/497) weighted: 0.397 (2.99e+05/7.54e+05) <3: 0.176 (3/17) <3w: 0.313 (2.72e+04/8.68e+04) Model 18 Missing interactions: 0.596 (295/495) weighted: 0.412 (3.26e+05/7.91e+05) <3: 0.15 (3/20) <3w: 0.317 (2.72e+04/8.58e+04) Model 19 Missing interactions: 0.588 (298/507) weighted: 0.405 (2.94e+05/7.26e+05) <3: 0.167 (3/18) <3w: 0.32 (2.72e+04/8.49e+04) Model 20 Missing interactions: 0.588 (288/490) weighted: 0.41 (3.15e+05/7.68e+05) <3: 0.15 (3/20) <3w: 0.307 (2.72e+04/8.85e+04) Model ave Recall: 0.815 Precision: all: 0.481 allw: 0.732 <3: 0.812 <3w: 0.654 F-measure:(Recall,Precision) 0.605 F-measure:(Recall,PrecisionW) 0.771 F-measure:(0,PrecisionIdeal) 0.897 F-measure:(0,PrecisionIdealW) 0.791 Model 1 Recall: 0.82 Precision: all: 0.404 allw: 0.557 <3: 0.833 <3w: 0.658 F-measure:(Recall,Precision) 0.541 F-measure:(Recall,PrecisionW) 0.663 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.794 Model 2 Recall: 0.863 Precision: all: 0.437 allw: 0.639 <3: 0.85 <3w: 0.758 F-measure:(Recall,Precision) 0.58 F-measure:(Recall,PrecisionW) 0.734 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.862 Model 3 Recall: 0.882 Precision: all: 0.41 allw: 0.608 <3: 0.833 <3w: 0.644 F-measure:(Recall,Precision) 0.559 F-measure:(Recall,PrecisionW) 0.72 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.784 Model 4 Recall: 0.791 Precision: all: 0.44 allw: 0.633 <3: 0.8 <3w: 0.665 F-measure:(Recall,Precision) 0.565 F-measure:(Recall,PrecisionW) 0.703 F-measure:(0,PrecisionIdeal) 0.889 F-measure:(0,PrecisionIdealW) 0.799 Model 5 Recall: 0.891 Precision: all: 0.42 allw: 0.592 <3: 0.833 <3w: 0.728 F-measure:(Recall,Precision) 0.571 F-measure:(Recall,PrecisionW) 0.712 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.843 Model 6 Recall: 0.863 Precision: all: 0.44 allw: 0.59 <3: 0.8 <3w: 0.683 F-measure:(Recall,Precision) 0.583 F-measure:(Recall,PrecisionW) 0.701 F-measure:(0,PrecisionIdeal) 0.889 F-measure:(0,PrecisionIdealW) 0.812 Model 7 Recall: 0.858 Precision: all: 0.406 allw: 0.62 <3: 0.8 <3w: 0.717 F-measure:(Recall,Precision) 0.551 F-measure:(Recall,PrecisionW) 0.72 F-measure:(0,PrecisionIdeal) 0.889 F-measure:(0,PrecisionIdealW) 0.835 Model 8 Recall: 0.848 Precision: all: 0.406 allw: 0.621 <3: 0.833 <3w: 0.675 F-measure:(Recall,Precision) 0.549 F-measure:(Recall,PrecisionW) 0.717 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.806 Model 9 Recall: 0.834 Precision: all: 0.434 allw: 0.641 <3: 0.824 <3w: 0.7 F-measure:(Recall,Precision) 0.571 F-measure:(Recall,PrecisionW) 0.725 F-measure:(0,PrecisionIdeal) 0.903 F-measure:(0,PrecisionIdealW) 0.823 Model 10 Recall: 0.882 Precision: all: 0.416 allw: 0.613 <3: 0.812 <3w: 0.665 F-measure:(Recall,Precision) 0.566 F-measure:(Recall,PrecisionW) 0.723 F-measure:(0,PrecisionIdeal) 0.897 F-measure:(0,PrecisionIdealW) 0.799 Model 11 Recall: 0.839 Precision: all: 0.399 allw: 0.607 <3: 0.842 <3w: 0.684 F-measure:(Recall,Precision) 0.541 F-measure:(Recall,PrecisionW) 0.704 F-measure:(0,PrecisionIdeal) 0.914 F-measure:(0,PrecisionIdealW) 0.812 Model 12 Recall: 0.9 Precision: all: 0.428 allw: 0.595 <3: 0.833 <3w: 0.668 F-measure:(Recall,Precision) 0.58 F-measure:(Recall,PrecisionW) 0.717 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.801 Model 13 Recall: 0.848 Precision: all: 0.425 allw: 0.556 <3: 0.824 <3w: 0.7 F-measure:(Recall,Precision) 0.567 F-measure:(Recall,PrecisionW) 0.672 F-measure:(0,PrecisionIdeal) 0.903 F-measure:(0,PrecisionIdealW) 0.824 Model 14 Recall: 0.9 Precision: all: 0.424 allw: 0.578 <3: 0.812 <3w: 0.744 F-measure:(Recall,Precision) 0.577 F-measure:(Recall,PrecisionW) 0.704 F-measure:(0,PrecisionIdeal) 0.897 F-measure:(0,PrecisionIdealW) 0.853 Model 15 Recall: 0.867 Precision: all: 0.445 allw: 0.647 <3: 0.812 <3w: 0.648 F-measure:(Recall,Precision) 0.588 F-measure:(Recall,PrecisionW) 0.741 F-measure:(0,PrecisionIdeal) 0.897 F-measure:(0,PrecisionIdealW) 0.787 Model 16 Recall: 0.867 Precision: all: 0.425 allw: 0.582 <3: 0.824 <3w: 0.714 F-measure:(Recall,Precision) 0.571 F-measure:(Recall,PrecisionW) 0.697 F-measure:(0,PrecisionIdeal) 0.903 F-measure:(0,PrecisionIdealW) 0.833 Model 17 Recall: 0.872 Precision: all: 0.429 allw: 0.603 <3: 0.824 <3w: 0.687 F-measure:(Recall,Precision) 0.575 F-measure:(Recall,PrecisionW) 0.713 F-measure:(0,PrecisionIdeal) 0.903 F-measure:(0,PrecisionIdealW) 0.814 Model 18 Recall: 0.858 Precision: all: 0.404 allw: 0.588 <3: 0.85 <3w: 0.683 F-measure:(Recall,Precision) 0.549 F-measure:(Recall,PrecisionW) 0.698 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.812 Model 19 Recall: 0.858 Precision: all: 0.412 allw: 0.595 <3: 0.833 <3w: 0.68 F-measure:(Recall,Precision) 0.557 F-measure:(Recall,PrecisionW) 0.703 F-measure:(0,PrecisionIdeal) 0.909 F-measure:(0,PrecisionIdealW) 0.809 Model 20 Recall: 0.858 Precision: all: 0.412 allw: 0.59 <3: 0.85 <3w: 0.693 F-measure:(Recall,Precision) 0.557 F-measure:(Recall,PrecisionW) 0.699 F-measure:(0,PrecisionIdeal) 0.919 F-measure:(0,PrecisionIdealW) 0.819 For freely-rotating-chain model: Model ave Inconsistent score: 0.664(140/211) Model ave Missing interactions: 0.31 (22/71) weighted: 0.296 (5.18e+03/1.75e+04) <3: 0.375 (3/8) <3w: 0.375 (2.79e+03/7.43e+03) Recall: 0.336 Precision: all: 0.69 allw: 0.704 F-measure:(RecallFree,PrecisionFree) 0.452 F-measure:(ReallFree,PrecisionFreeW) 0.455 # Summary for c_ali.peaks Total simulated peaks: 700 Number of peaks NOT matched in the Peak List: 57 M score = 0.081 Average shift in HX: -0.0005 Average ab-shift in HX: 0.0031(Assignment used: 357) Average shift in X: 0.0012 Average ab-shift in X: 0.054(Assignment used: 285) Average shift in HX2: -0.0011 Average ab-shift in HX2: 0.0064(Assignment used: 439) #For peaklist c_ali.peaks: Rmax: 5 Model ave Inconsistent score: 0.117(403/3457) Model 1 Inconsistent score: 0.118(407/3457) Model 2 Inconsistent score: 0.104(361/3457) Model 3 Inconsistent score: 0.103(355/3457) Model 4 Inconsistent score: 0.102(354/3457) Model 5 Inconsistent score: 0.107(369/3457) Model 6 Inconsistent score: 0.111(385/3457) Model 7 Inconsistent score: 0.11(380/3457) Model 8 Inconsistent score: 0.104(359/3457) Model 9 Inconsistent score: 0.106(367/3457) Model 10 Inconsistent score: 0.105(364/3457) Model 11 Inconsistent score: 0.113(391/3457) Model 12 Inconsistent score: 0.106(366/3457) Model 13 Inconsistent score: 0.106(365/3457) Model 14 Inconsistent score: 0.104(360/3457) Model 15 Inconsistent score: 0.108(373/3457) Model 16 Inconsistent score: 0.111(382/3457) Model 17 Inconsistent score: 0.114(393/3457) Model 18 Inconsistent score: 0.111(384/3457) Model 19 Inconsistent score: 0.115(397/3457) Model 20 Inconsistent score: 0.113(392/3457) Model ave Missing interactions: 0.444 (1.97e+03/4445) weighted: 0.0671 (7.63e+05/1.14e+07) <3: 0.0202 (13/644) <3w: 0.00759 (4.93e+04/6.49e+06) Model 1 Missing interactions: 0.497 (2.52e+03/5068) weighted: 0.141 (2.18e+06/1.55e+07) <3: 0.0196 (13/663) <3w: 0.00711 (4.85e+04/6.83e+06) Model 2 Missing interactions: 0.497 (2.59e+03/5214) weighted: 0.143 (2.27e+06/1.58e+07) <3: 0.0196 (13/664) <3w: 0.00707 (4.9e+04/6.94e+06) Model 3 Missing interactions: 0.492 (2.54e+03/5153) weighted: 0.137 (2.12e+06/1.55e+07) <3: 0.0193 (13/673) <3w: 0.0082 (5.54e+04/6.76e+06) Model 4 Missing interactions: 0.482 (2.43e+03/5028) weighted: 0.109 (1.68e+06/1.54e+07) <3: 0.0199 (13/654) <3w: 0.00674 (4.59e+04/6.82e+06) Model 5 Missing interactions: 0.499 (2.61e+03/5239) weighted: 0.137 (2.13e+06/1.56e+07) <3: 0.0197 (13/661) <3w: 0.00712 (4.86e+04/6.83e+06) Model 6 Missing interactions: 0.488 (2.48e+03/5082) weighted: 0.125 (1.89e+06/1.52e+07) <3: 0.0199 (13/654) <3w: 0.0071 (4.84e+04/6.81e+06) Model 7 Missing interactions: 0.486 (2.48e+03/5106) weighted: 0.13 (2.01e+06/1.54e+07) <3: 0.0198 (13/657) <3w: 0.00734 (5.05e+04/6.89e+06) Model 8 Missing interactions: 0.489 (2.51e+03/5131) weighted: 0.124 (1.92e+06/1.55e+07) <3: 0.02 (13/649) <3w: 0.00735 (4.95e+04/6.73e+06) Model 9 Missing interactions: 0.484 (2.46e+03/5087) weighted: 0.133 (2.07e+06/1.55e+07) <3: 0.0198 (13/657) <3w: 0.00715 (4.87e+04/6.81e+06) Model 10 Missing interactions: 0.489 (2.51e+03/5132) weighted: 0.13 (2e+06/1.55e+07) <3: 0.0196 (13/664) <3w: 0.00732 (4.99e+04/6.81e+06) Model 11 Missing interactions: 0.488 (2.48e+03/5070) weighted: 0.132 (2.04e+06/1.55e+07) <3: 0.0196 (13/664) <3w: 0.00728 (4.93e+04/6.78e+06) Model 12 Missing interactions: 0.495 (2.54e+03/5141) weighted: 0.131 (1.99e+06/1.52e+07) <3: 0.0195 (13/667) <3w: 0.00742 (5.02e+04/6.76e+06) Model 13 Missing interactions: 0.49 (2.54e+03/5177) weighted: 0.137 (2.18e+06/1.59e+07) <3: 0.0197 (13/659) <3w: 0.00711 (4.9e+04/6.89e+06) Model 14 Missing interactions: 0.488 (2.51e+03/5146) weighted: 0.123 (1.91e+06/1.55e+07) <3: 0.0197 (13/661) <3w: 0.00703 (4.86e+04/6.91e+06) Model 15 Missing interactions: 0.488 (2.45e+03/5024) weighted: 0.122 (1.9e+06/1.55e+07) <3: 0.0198 (13/657) <3w: 0.00727 (4.99e+04/6.86e+06) Model 16 Missing interactions: 0.486 (2.47e+03/5075) weighted: 0.117 (1.79e+06/1.53e+07) <3: 0.0193 (13/673) <3w: 0.00706 (4.82e+04/6.82e+06) Model 17 Missing interactions: 0.487 (2.46e+03/5046) weighted: 0.125 (1.94e+06/1.55e+07) <3: 0.0196 (13/663) <3w: 0.00715 (4.95e+04/6.92e+06) Model 18 Missing interactions: 0.498 (2.56e+03/5138) weighted: 0.144 (2.25e+06/1.56e+07) <3: 0.0195 (13/667) <3w: 0.0082 (5.61e+04/6.85e+06) Model 19 Missing interactions: 0.495 (2.56e+03/5159) weighted: 0.125 (1.97e+06/1.57e+07) <3: 0.0194 (13/671) <3w: 0.00671 (4.58e+04/6.82e+06) Model 20 Missing interactions: 0.487 (2.43e+03/4984) weighted: 0.136 (2.07e+06/1.52e+07) <3: 0.0194 (13/670) <3w: 0.00789 (5.45e+04/6.91e+06) Model ave Recall: 0.883 Precision: all: 0.556 allw: 0.933 <3: 0.98 <3w: 0.992 F-measure:(Recall,Precision) 0.683 F-measure:(Recall,PrecisionW) 0.908 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 1 Recall: 0.882 Precision: all: 0.503 allw: 0.859 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.641 F-measure:(Recall,PrecisionW) 0.871 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 2 Recall: 0.896 Precision: all: 0.503 allw: 0.857 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.644 F-measure:(Recall,PrecisionW) 0.876 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 3 Recall: 0.897 Precision: all: 0.508 allw: 0.863 <3: 0.981 <3w: 0.992 F-measure:(Recall,Precision) 0.648 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 4 Recall: 0.898 Precision: all: 0.518 allw: 0.891 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.657 F-measure:(Recall,PrecisionW) 0.894 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.997 Model 5 Recall: 0.893 Precision: all: 0.501 allw: 0.863 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.642 F-measure:(Recall,PrecisionW) 0.878 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 6 Recall: 0.889 Precision: all: 0.512 allw: 0.875 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 7 Recall: 0.89 Precision: all: 0.514 allw: 0.87 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.652 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 8 Recall: 0.896 Precision: all: 0.511 allw: 0.876 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.651 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 9 Recall: 0.894 Precision: all: 0.516 allw: 0.867 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.654 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 10 Recall: 0.895 Precision: all: 0.511 allw: 0.87 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.651 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 11 Recall: 0.887 Precision: all: 0.512 allw: 0.868 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.649 F-measure:(Recall,PrecisionW) 0.877 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 12 Recall: 0.894 Precision: all: 0.505 allw: 0.869 <3: 0.981 <3w: 0.993 F-measure:(Recall,Precision) 0.646 F-measure:(Recall,PrecisionW) 0.882 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 13 Recall: 0.894 Precision: all: 0.51 allw: 0.863 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.879 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 14 Recall: 0.896 Precision: all: 0.512 allw: 0.877 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.652 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 15 Recall: 0.892 Precision: all: 0.512 allw: 0.878 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.651 F-measure:(Recall,PrecisionW) 0.885 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 16 Recall: 0.889 Precision: all: 0.514 allw: 0.883 <3: 0.981 <3w: 0.993 F-measure:(Recall,Precision) 0.651 F-measure:(Recall,PrecisionW) 0.886 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 17 Recall: 0.886 Precision: all: 0.513 allw: 0.875 <3: 0.98 <3w: 0.993 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.881 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 18 Recall: 0.889 Precision: all: 0.502 allw: 0.856 <3: 0.981 <3w: 0.992 F-measure:(Recall,Precision) 0.641 F-measure:(Recall,PrecisionW) 0.872 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 Model 19 Recall: 0.885 Precision: all: 0.505 allw: 0.875 <3: 0.981 <3w: 0.993 F-measure:(Recall,Precision) 0.643 F-measure:(Recall,PrecisionW) 0.88 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.997 Model 20 Recall: 0.887 Precision: all: 0.513 allw: 0.864 <3: 0.981 <3w: 0.992 F-measure:(Recall,Precision) 0.65 F-measure:(Recall,PrecisionW) 0.875 F-measure:(0,PrecisionIdeal) 0.99 F-measure:(0,PrecisionIdealW) 0.996 For freely-rotating-chain model: Model ave Inconsistent score: 0.451(1558/3457) Model ave Missing interactions: 0.32 (620/1940) weighted: 0.0984 (1.49e+05/1.52e+06) <3: 0.0222 (13/585) <3w: 0.0129 (1.41e+04/1.09e+06) Recall: 0.549 Precision: all: 0.68 allw: 0.902 F-measure:(RecallFree,PrecisionFree) 0.608 F-measure:(ReallFree,PrecisionFreeW) 0.683 Final M-score 0.0822 72/876 Model ave Final Recall-score for input query structures: 0.876 Final Precision-score for input query structures: 0.938 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.906 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.707 Model 1 Final Recall-score for input query structures: 0.878 Final Precision-score for input query structures: 0.871 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.874 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.602 Model 2 Final Recall-score for input query structures: 0.888 Final Precision-score for input query structures: 0.87 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.879 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.618 Model 3 Final Recall-score for input query structures: 0.89 Final Precision-score for input query structures: 0.872 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.881 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.625 Model 4 Final Recall-score for input query structures: 0.887 Final Precision-score for input query structures: 0.898 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.892 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.661 Model 5 Final Recall-score for input query structures: 0.885 Final Precision-score for input query structures: 0.871 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.878 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.615 Model 6 Final Recall-score for input query structures: 0.885 Final Precision-score for input query structures: 0.885 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.885 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.638 Model 7 Final Recall-score for input query structures: 0.885 Final Precision-score for input query structures: 0.88 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.882 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.628 Model 8 Final Recall-score for input query structures: 0.888 Final Precision-score for input query structures: 0.882 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.885 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.638 Model 9 Final Recall-score for input query structures: 0.889 Final Precision-score for input query structures: 0.879 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.884 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.635 Model 10 Final Recall-score for input query structures: 0.889 Final Precision-score for input query structures: 0.879 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.884 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.635 Model 11 Final Recall-score for input query structures: 0.881 Final Precision-score for input query structures: 0.877 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.879 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.618 Model 12 Final Recall-score for input query structures: 0.888 Final Precision-score for input query structures: 0.881 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.885 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.638 Model 13 Final Recall-score for input query structures: 0.888 Final Precision-score for input query structures: 0.871 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.879 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.618 Model 14 Final Recall-score for input query structures: 0.892 Final Precision-score for input query structures: 0.885 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.888 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.648 Model 15 Final Recall-score for input query structures: 0.886 Final Precision-score for input query structures: 0.888 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.887 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.645 Model 16 Final Recall-score for input query structures: 0.884 Final Precision-score for input query structures: 0.891 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.888 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.648 Model 17 Final Recall-score for input query structures: 0.884 Final Precision-score for input query structures: 0.883 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.884 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.635 Model 18 Final Recall-score for input query structures: 0.882 Final Precision-score for input query structures: 0.868 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.875 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.605 Model 19 Final Recall-score for input query structures: 0.882 Final Precision-score for input query structures: 0.883 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.991 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.883 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.632 Model 20 Final Recall-score for input query structures: 0.879 Final Precision-score for input query structures: 0.876 Final Recall-score for ideal true structures: 1 Final Precision-score for ideal true structures: 0.99 Final Recall-score for freely-rotating-chain model: 0.555 Final Precision-score for freely-rotating-chain model: 0.915 Summary: F-score of input query structures: 0.877 F-score of ideal true structures: 0.995 F-score of freely-rotating-chain model: 0.691 DP-Score: 0.612 Statistics: =========== NOESY_Assign: User CPU Time: 49.6 sec. Syst CPU Time: 0.81 sec. Other Processes: User CPU Time: 0.66 sec. Syst CPU Time: 0.05 sec. Total Elapsed Time: 51.2 sec.