*HEADER HYDROLASE INHIBITOR 13-JAN-09 SMS20066 *TITLE DESIGN, SYNTHESIS, BIOLOGICAL EVALUATION, AND STRUCTURAL *TITLE 2 CHARACTERIZATION OF POTENT HISTONE DEACETYLASE INHIBITORS BASED ON *TITLE 3 CYCLIC ALPHA/BETA-TETRAPEPTIDE ARCHITECTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLO[TRP-BLEU-ALA-AOD]; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: PREPARED VIA STANDARD SOLID-PHASE PEPTIDE SYNTHESIS *SOURCE 6 PROCEDURES *KEYWDS BETA AMINO ACID, DRUG DESIGN, CYCLIC TETRAPEPTIDES, HISTONE *KEYWDS 2 DEACETYLASE, STRUCTURE-ACTIVITY RELATIONSHIP, HISTONE DEACETYLASE *KEYWDS 3 INHIBITOR, HYDROLASE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 36 *AUTHOR J.M.BEIERLE assign (resid 2 and name HQ# ) (resid 2 and name HA ) 2.7 1.13 0 assign (resid 2 and name HQ# ) (resid 3 and name HN ) 2.7 1.13 0 assign (resid 1 and name HB# ) (resid 1 and name HA ) 2.7 1.13 0 assign (resid 1 and name HB# ) (resid 1 and name HA ) 2.7 1.13 0 assign (resid 2 and name HB# ) (resid 2 and name HA ) 2.7 1.13 0 assign (resid 3 and name HB# ) (resid 3 and name HA ) 2.7 1.13 0 assign (resid 2 and name HB# ) (resid 2 and name HA ) 2.7 1.13 0 assign (resid 4 and name HB# ) (resid 1 and name HN ) 2.7 1.13 0 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.7 1.13 0 assign (resid 2 and name HN ) (resid 1 and name HN ) 2.7 1.13 0 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.7 1.13 0 assign (resid 2 and name HA ) (resid 2 and name HN ) 2.7 1.13 0 assign (resid 4 and name HG# ) (resid 4 and name HA ) 2.7 1.13 0 assign (resid 4 and name HN ) (resid 1 and name HN ) 2.7 1.13 0 assign (resid 2 and name HQ# ) (resid 2 and name HN ) 2.7 1.13 0 assign (resid 4 and name HB# ) (resid 4 and name HN ) 2.7 1.13 0 assign (resid 2 and name HD## ) (resid 2 and name HA ) 2.7 1.13 0 assign (resid 1 and name HA ) (resid 1 and name QQQ ) 2.7 1.13 0 assign (resid 3 and name HA ) (resid 3 and name HN ) 2.7 1.13 0 assign (resid 4 and name HN ) (resid 3 and name HN ) 2.7 1.13 0 assign (resid 1 and name HB# ) (resid 1 and name QQQ ) 2.7 1.13 0 assign (resid 1 and name HB# ) (resid 1 and name QQQ ) 2.7 1.13 0 assign (resid 4 and name HA ) (resid 4 and name HN ) 3.5 1.93 0 assign (resid 4 and name HA ) (resid 4 and name HG# ) 3.5 1.93 0 assign (resid 2 and name HG ) (resid 2 and name HA ) 3.5 1.93 0 assign (resid 1 and name HB# ) (resid 1 and name HN ) 3.5 1.93 0 assign (resid 4 and name HA ) (resid 4 and name HG# ) 3.5 1.93 0 assign (resid 3 and name HB# ) (resid 3 and name HN ) 3.5 1.93 0 assign (resid 1 and name HA ) (resid 1 and name HN ) 3.5 1.93 0 assign (resid 4 and name HA ) (resid 4 and name HD# ) 3.5 1.93 0 assign (resid 4 and name HB# ) (resid 1 and name QQQ ) 3.5 1.93 0 assign (resid 1 and name HA ) (resid 2 and name HN ) 3.5 1.93 0 assign (resid 1 and name HB# ) (resid 2 and name HN ) 3.5 1.93 0 assign (resid 2 and name HB# ) (resid 1 and name HD1 ) 3.5 1.93 0 assign (resid 4 and name HA ) (resid 1 and name QQQ ) 3.5 1.93 0 assign (resid 2 and name HN ) (resid 4 and name HN ) 3.5 1.93 0 assign (resid 2 and name HB# ) (resid 2 and name HN ) 3.5 1.93 0 assign (resid 2 and name HG ) (resid 1 and name HD1 ) 3.5 1.93 0 assign (resid 3 and name HA ) (resid 4 and name HN ) 3.5 1.93 0 assign (resid 1 and name HB# ) (resid 2 and name HN ) 3.5 1.93 0 assign (resid 3 and name HB# ) (resid 4 and name HN ) 3.5 1.93 0 assign (resid 4 and name HD# ) (resid 3 and name HA ) 4.5 2.93 0 assign (resid 1 and name HB# ) (resid 1 and name HN ) 4.5 2.93 0 assign (resid 3 and name HB# ) (resid 4 and name HA ) 4.5 2.93 0 assign (resid 2 and name HB# ) (resid 2 and name HN ) 4.5 2.93 0 assign (resid 4 and name HA ) (resid 1 and name HN ) 4.5 2.93 0 assign (resid 4 and name HD# ) (resid 1 and name HD1 ) 4.5 2.93 0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TRP 1 HN TRP 1 8.032 -0.289 0.950 2 HA TRP 1 HA TRP 1 8.327 -1.308 -1.792 3 HB2 TRP 1 HB2 TRP 1 5.752 -1.951 -0.840 4 HB3 TRP 1 HB1 TRP 1 7.106 -3.047 -1.079 5 HD1 TRP 1 HD1 TRP 1 5.432 -0.952 1.691 6 HE1 TRP 1 HE1 TRP 1 6.037 -1.994 3.965 7 HE3 TRP 1 HE3 TRP 1 8.742 -4.508 0.099 8 HZ2 TRP 1 HZ2 TRP 1 7.700 -4.051 4.953 9 HZ3 TRP 1 HZ3 TRP 1 9.797 -5.971 1.772 10 HH2 TRP 1 HH2 TRP 1 9.286 -5.746 4.149 11 HA B3L 2 HQ1 B3L 2 4.784 3.946 -0.528 12 HAA B3L 2 HQ2 B3L 2 4.948 2.923 0.898 13 HB B3L 2 HA B3L 2 5.157 2.071 -1.998 14 HN B3L 2 HN B3L 2 5.758 0.188 0.118 15 HG B3L 2 HB1 B3L 2 3.302 2.827 -0.695 16 HGA B3L 2 HB2 B3L 2 3.744 1.731 0.609 17 HD B3L 2 HG B3L 2 3.393 -0.161 -1.049 18 H3E2 B3L 2 HD13 B3L 2 1.742 0.962 0.733 19 H2E2 B3L 2 HD11 B3L 2 1.284 -0.411 -0.275 20 H1E2 B3L 2 HD12 B3L 2 0.800 1.221 -0.735 21 H3E1 B3L 2 HD22 B3L 2 1.589 1.580 -2.600 22 H2E1 B3L 2 HD23 B3L 2 2.551 0.194 -3.111 23 H1E1 B3L 2 HD21 B3L 2 3.312 1.773 -2.921 24 H ALA 3 HN ALA 3 6.951 2.431 1.694 25 HA ALA 3 HA ALA 3 8.566 4.814 1.346 26 HB1 ALA 3 HB1 ALA 3 9.262 4.438 3.720 27 HB2 ALA 3 HB2 ALA 3 8.046 3.165 3.808 28 HB3 ALA 3 HB3 ALA 3 7.556 4.833 3.516 29 HN UVR 4 HN UVR 4 8.531 1.373 1.900 30 HA UVR 4 HA UVR 4 11.231 1.206 0.746 31 HB1 UVR 4 HB1 UVR 4 11.516 -0.961 1.795 32 HB2 UVR 4 HB2 UVR 4 9.879 -0.908 2.432 33 HG1 UVR 4 HG1 UVR 4 11.818 1.231 3.179 34 HG2 UVR 4 HG2 UVR 4 11.899 -0.347 3.966 35 HD1 UVR 4 HD1 UVR 4 9.917 -0.064 5.052 36 HD2 UVR 4 HD2 UVR 4 9.236 0.940 3.772 37 HE1 UVR 4 HE1 UVR 4 10.037 2.856 4.664 38 HE2 UVR 4 HE2 UVR 4 11.528 2.094 5.220 39 HF1 UVR 4 HF1 UVR 4 8.861 1.617 6.535 40 HF2 UVR 4 HF2 UVR 4 9.969 2.900 7.037 41 HY1 UVR 4 HY1 UVR 4 8.939 0.350 8.480 42 HY2 UVR 4 HY2 UVR 4 10.429 0.389 9.436 43 HZ1 UVR 4 HZ1 UVR 4 9.398 -1.989 8.616 44 HZ2 UVR 4 HZ2 UVR 4 11.126 -1.787 8.519 45 HZ3 UVR 4 HZ3 UVR 4 9.941 -1.698 7.245 Start of MODEL 2 1 H1 TRP 1 HN TRP 1 7.996 -0.470 0.875 2 HA TRP 1 HA TRP 1 8.415 -1.239 -1.931 3 HB2 TRP 1 HB2 TRP 1 7.023 -3.043 -1.649 4 HB3 TRP 1 HB1 TRP 1 7.649 -2.902 -0.014 5 HD1 TRP 1 HD1 TRP 1 5.883 -1.101 1.531 6 HE1 TRP 1 HE1 TRP 1 3.338 -1.403 1.754 7 HE3 TRP 1 HE3 TRP 1 5.043 -3.986 -2.605 8 HZ2 TRP 1 HZ2 TRP 1 1.249 -2.696 0.362 9 HZ3 TRP 1 HZ3 TRP 1 2.743 -4.715 -3.087 10 HH2 TRP 1 HH2 TRP 1 0.886 -4.083 -1.632 11 HA B3L 2 HQ1 B3L 2 4.854 3.935 -0.631 12 HAA B3L 2 HQ2 B3L 2 4.952 2.989 0.853 13 HB B3L 2 HA B3L 2 5.330 2.013 -1.977 14 HN B3L 2 HN B3L 2 6.256 0.419 0.254 15 HG B3L 2 HB1 B3L 2 3.405 2.747 -0.734 16 HGA B3L 2 HB2 B3L 2 3.837 1.663 0.583 17 HD B3L 2 HG B3L 2 3.506 -0.263 -0.911 18 H3E2 B3L 2 HD13 B3L 2 1.642 0.244 0.410 19 H2E2 B3L 2 HD11 B3L 2 0.998 0.090 -1.225 20 H1E2 B3L 2 HD12 B3L 2 1.260 1.689 -0.527 21 H3E1 B3L 2 HD22 B3L 2 2.540 1.786 -2.902 22 H2E1 B3L 2 HD23 B3L 2 2.488 0.033 -3.094 23 H1E1 B3L 2 HD21 B3L 2 4.040 0.868 -3.025 24 H ALA 3 HN ALA 3 6.923 2.554 1.767 25 HA ALA 3 HA ALA 3 8.611 4.875 1.366 26 HB1 ALA 3 HB1 ALA 3 9.225 4.724 3.708 27 HB2 ALA 3 HB2 ALA 3 8.246 3.268 3.887 28 HB3 ALA 3 HB3 ALA 3 7.470 4.815 3.555 29 HN UVR 4 HN UVR 4 8.414 1.438 1.824 30 HA UVR 4 HA UVR 4 11.165 1.181 0.817 31 HB1 UVR 4 HB1 UVR 4 11.363 -0.964 1.858 32 HB2 UVR 4 HB2 UVR 4 9.662 -0.974 2.302 33 HG1 UVR 4 HG1 UVR 4 11.436 1.172 3.367 34 HG2 UVR 4 HG2 UVR 4 11.494 -0.443 4.078 35 HD1 UVR 4 HD1 UVR 4 8.822 0.778 3.659 36 HD2 UVR 4 HD2 UVR 4 9.825 1.433 4.954 37 HE1 UVR 4 HE1 UVR 4 8.542 -0.250 5.974 38 HE2 UVR 4 HE2 UVR 4 10.131 -0.976 5.722 39 HF1 UVR 4 HF1 UVR 4 9.365 -2.437 4.152 40 HF2 UVR 4 HF2 UVR 4 8.139 -1.312 3.549 41 HY1 UVR 4 HY1 UVR 4 6.149 -4.003 5.097 42 HY2 UVR 4 HY2 UVR 4 6.555 -3.201 3.571 43 HZ1 UVR 4 HZ1 UVR 4 4.302 -2.399 4.168 44 HZ2 UVR 4 HZ2 UVR 4 5.313 -1.093 4.723 45 HZ3 UVR 4 HZ3 UVR 4 4.540 -2.346 5.652 Start of MODEL 3 1 H1 TRP 1 HN TRP 1 7.904 -0.603 0.812 2 HA TRP 1 HA TRP 1 8.488 -1.260 -1.991 3 HB2 TRP 1 HB2 TRP 1 5.897 -2.120 -1.489 4 HB3 TRP 1 HB1 TRP 1 7.334 -3.134 -1.502 5 HD1 TRP 1 HD1 TRP 1 4.948 -1.364 0.936 6 HE1 TRP 1 HE1 TRP 1 5.195 -2.460 3.252 7 HE3 TRP 1 HE3 TRP 1 8.908 -4.449 -0.039 8 HZ2 TRP 1 HZ2 TRP 1 6.847 -4.378 4.501 9 HZ3 TRP 1 HZ3 TRP 1 9.761 -5.881 1.770 10 HH2 TRP 1 HH2 TRP 1 8.751 -5.845 3.993 11 HA B3L 2 HQ1 B3L 2 5.047 3.819 -0.101 12 HAA B3L 2 HQ2 B3L 2 4.530 2.505 0.948 13 HB B3L 2 HA B3L 2 5.738 2.319 -1.782 14 HN B3L 2 HN B3L 2 5.822 -0.002 -0.070 15 HG B3L 2 HB1 B3L 2 3.566 2.911 -1.015 16 HGA B3L 2 HB2 B3L 2 3.516 1.493 0.027 17 HD B3L 2 HG B3L 2 3.592 0.052 -1.982 18 H3E2 B3L 2 HD13 B3L 2 1.277 1.060 -2.877 19 H2E2 B3L 2 HD11 B3L 2 1.416 1.948 -1.359 20 H1E2 B3L 2 HD12 B3L 2 1.427 0.184 -1.353 21 H3E1 B3L 2 HD22 B3L 2 2.973 1.272 -4.152 22 H2E1 B3L 2 HD23 B3L 2 4.657 1.318 -3.630 23 H1E1 B3L 2 HD21 B3L 2 3.613 2.714 -3.364 24 H ALA 3 HN ALA 3 7.676 3.963 -0.188 25 HA ALA 3 HA ALA 3 9.088 5.057 1.325 26 HB1 ALA 3 HB1 ALA 3 7.011 4.548 3.059 27 HB2 ALA 3 HB2 ALA 3 8.535 5.333 3.475 28 HB3 ALA 3 HB3 ALA 3 8.336 3.601 3.736 29 HN UVR 4 HN UVR 4 8.205 1.698 1.293 30 HA UVR 4 HA UVR 4 11.042 1.010 1.136 31 HB1 UVR 4 HB1 UVR 4 10.700 -1.060 2.317 32 HB2 UVR 4 HB2 UVR 4 8.967 -0.775 2.407 33 HG1 UVR 4 HG1 UVR 4 10.815 1.193 3.656 34 HG2 UVR 4 HG2 UVR 4 10.501 -0.340 4.474 35 HD1 UVR 4 HD1 UVR 4 8.066 0.900 3.489 36 HD2 UVR 4 HD2 UVR 4 8.943 1.945 4.608 37 HE1 UVR 4 HE1 UVR 4 9.025 0.093 6.235 38 HE2 UVR 4 HE2 UVR 4 8.077 -0.899 5.124 39 HF1 UVR 4 HF1 UVR 4 6.997 1.769 5.874 40 HF2 UVR 4 HF2 UVR 4 6.934 0.476 7.080 41 HY1 UVR 4 HY1 UVR 4 3.800 0.732 5.708 42 HY2 UVR 4 HY2 UVR 4 4.644 0.034 7.102 43 HZ1 UVR 4 HZ1 UVR 4 4.072 -2.172 6.432 44 HZ2 UVR 4 HZ2 UVR 4 4.031 -1.790 4.733 45 HZ3 UVR 4 HZ3 UVR 4 2.821 -1.491 5.950 Start of MODEL 4 1 H1 TRP 1 HN TRP 1 8.028 -0.315 0.942 2 HA TRP 1 HA TRP 1 8.342 -1.282 -1.816 3 HB2 TRP 1 HB2 TRP 1 5.775 -1.982 -0.908 4 HB3 TRP 1 HB1 TRP 1 7.153 -3.052 -1.125 5 HD1 TRP 1 HD1 TRP 1 5.343 -1.043 1.614 6 HE1 TRP 1 HE1 TRP 1 5.935 -2.074 3.896 7 HE3 TRP 1 HE3 TRP 1 8.844 -4.441 0.087 8 HZ2 TRP 1 HZ2 TRP 1 7.658 -4.064 4.915 9 HZ3 TRP 1 HZ3 TRP 1 9.916 -5.871 1.778 10 HH2 TRP 1 HH2 TRP 1 9.334 -5.685 4.143 11 HA B3L 2 HQ1 B3L 2 4.768 3.936 -0.509 12 HAA B3L 2 HQ2 B3L 2 4.950 2.911 0.915 13 HB B3L 2 HA B3L 2 5.144 2.065 -1.984 14 HN B3L 2 HN B3L 2 5.778 0.184 0.123 15 HG B3L 2 HB1 B3L 2 3.294 2.807 -0.664 16 HGA B3L 2 HB2 B3L 2 3.752 1.707 0.631 17 HD B3L 2 HG B3L 2 3.458 -0.132 -1.197 18 H3E2 B3L 2 HD13 B3L 2 1.075 -0.311 -0.594 19 H2E2 B3L 2 HD11 B3L 2 1.147 1.313 0.089 20 H1E2 B3L 2 HD12 B3L 2 2.106 0.015 0.799 21 H3E1 B3L 2 HD22 B3L 2 1.789 2.123 -2.304 22 H2E1 B3L 2 HD23 B3L 2 1.697 0.438 -2.816 23 H1E1 B3L 2 HD21 B3L 2 3.175 1.363 -3.084 24 H ALA 3 HN ALA 3 6.965 2.428 1.690 25 HA ALA 3 HA ALA 3 8.574 4.811 1.316 26 HB1 ALA 3 HB1 ALA 3 9.301 4.351 3.718 27 HB2 ALA 3 HB2 ALA 3 7.932 3.242 3.790 28 HB3 ALA 3 HB3 ALA 3 7.662 4.957 3.480 29 HN UVR 4 HN UVR 4 8.532 1.378 1.927 30 HA UVR 4 HA UVR 4 11.235 1.184 0.780 31 HB1 UVR 4 HB1 UVR 4 11.562 -0.906 1.866 32 HB2 UVR 4 HB2 UVR 4 9.868 -1.016 2.326 33 HG1 UVR 4 HG1 UVR 4 11.636 1.168 3.370 34 HG2 UVR 4 HG2 UVR 4 11.567 -0.421 4.136 35 HD1 UVR 4 HD1 UVR 4 8.899 0.356 3.724 36 HD2 UVR 4 HD2 UVR 4 9.732 1.782 4.345 37 HE1 UVR 4 HE1 UVR 4 10.451 -0.669 5.754 38 HE2 UVR 4 HE2 UVR 4 8.732 -0.284 5.860 39 HF1 UVR 4 HF1 UVR 4 9.695 0.816 7.698 40 HF2 UVR 4 HF2 UVR 4 9.484 2.085 6.484 41 HY1 UVR 4 HY1 UVR 4 11.880 1.322 8.868 42 HY2 UVR 4 HY2 UVR 4 13.334 1.342 7.855 43 HZ1 UVR 4 HZ1 UVR 4 11.697 -1.036 7.272 44 HZ2 UVR 4 HZ2 UVR 4 12.234 -1.026 8.930 45 HZ3 UVR 4 HZ3 UVR 4 13.188 -1.003 7.472 Start of MODEL 5 1 H1 TRP 1 HN TRP 1 8.028 -0.314 0.945 2 HA TRP 1 HA TRP 1 8.339 -1.288 -1.811 3 HB2 TRP 1 HB2 TRP 1 5.773 -1.989 -0.900 4 HB3 TRP 1 HB1 TRP 1 7.154 -3.057 -1.114 5 HD1 TRP 1 HD1 TRP 1 5.345 -1.039 1.622 6 HE1 TRP 1 HE1 TRP 1 5.934 -2.070 3.905 7 HE3 TRP 1 HE3 TRP 1 8.838 -4.450 0.100 8 HZ2 TRP 1 HZ2 TRP 1 7.651 -4.064 4.927 9 HZ3 TRP 1 HZ3 TRP 1 9.905 -5.880 1.792 10 HH2 TRP 1 HH2 TRP 1 9.324 -5.690 4.156 11 HA B3L 2 HQ1 B3L 2 4.787 3.941 -0.524 12 HAA B3L 2 HQ2 B3L 2 4.958 2.923 0.905 13 HB B3L 2 HA B3L 2 5.145 2.062 -1.987 14 HN B3L 2 HN B3L 2 5.772 0.182 0.123 15 HG B3L 2 HB1 B3L 2 3.303 2.816 -0.664 16 HGA B3L 2 HB2 B3L 2 3.758 1.720 0.633 17 HD B3L 2 HG B3L 2 3.450 -0.126 -1.184 18 H3E2 B3L 2 HD13 B3L 2 2.097 0.009 0.796 19 H2E2 B3L 2 HD11 B3L 2 1.049 -0.264 -0.597 20 H1E2 B3L 2 HD12 B3L 2 1.166 1.345 0.119 21 H3E1 B3L 2 HD22 B3L 2 3.002 1.958 -2.823 22 H2E1 B3L 2 HD23 B3L 2 1.352 1.621 -2.299 23 H1E1 B3L 2 HD21 B3L 2 2.308 0.355 -3.071 24 H ALA 3 HN ALA 3 6.949 2.443 1.704 25 HA ALA 3 HA ALA 3 8.573 4.816 1.330 26 HB1 ALA 3 HB1 ALA 3 9.304 4.219 3.753 27 HB2 ALA 3 HB2 ALA 3 7.805 3.290 3.776 28 HB3 ALA 3 HB3 ALA 3 7.760 5.029 3.487 29 HN UVR 4 HN UVR 4 8.527 1.379 1.913 30 HA UVR 4 HA UVR 4 11.229 1.198 0.762 31 HB1 UVR 4 HB1 UVR 4 11.536 -0.936 1.819 32 HB2 UVR 4 HB2 UVR 4 9.867 -0.965 2.373 33 HG1 UVR 4 HG1 UVR 4 11.698 1.216 3.271 34 HG2 UVR 4 HG2 UVR 4 11.769 -0.376 4.031 35 HD1 UVR 4 HD1 UVR 4 9.059 0.705 3.722 36 HD2 UVR 4 HD2 UVR 4 10.104 1.641 4.794 37 HE1 UVR 4 HE1 UVR 4 9.596 -1.326 5.006 38 HE2 UVR 4 HE2 UVR 4 8.834 -0.086 6.004 39 HF1 UVR 4 HF1 UVR 4 10.613 0.044 7.355 40 HF2 UVR 4 HF2 UVR 4 11.729 0.163 5.987 41 HY1 UVR 4 HY1 UVR 4 12.744 -1.865 5.050 42 HY2 UVR 4 HY2 UVR 4 11.435 -3.051 4.900 43 HZ1 UVR 4 HZ1 UVR 4 13.064 -4.551 5.718 44 HZ2 UVR 4 HZ2 UVR 4 12.838 -3.814 7.281 45 HZ3 UVR 4 HZ3 UVR 4 14.059 -3.485 6.083 Start of MODEL 6 1 H1 TRP 1 HN TRP 1 8.036 -0.631 0.862 2 HA TRP 1 HA TRP 1 8.432 -1.217 -1.985 3 HB2 TRP 1 HB2 TRP 1 6.197 -2.484 -1.622 4 HB3 TRP 1 HB1 TRP 1 7.673 -3.174 -0.958 5 HD1 TRP 1 HD1 TRP 1 4.725 -0.956 0.296 6 HE1 TRP 1 HE1 TRP 1 4.256 -1.597 2.743 7 HE3 TRP 1 HE3 TRP 1 8.465 -4.382 0.979 8 HZ2 TRP 1 HZ2 TRP 1 5.324 -3.323 4.703 9 HZ3 TRP 1 HZ3 TRP 1 8.670 -5.481 3.171 10 HH2 TRP 1 HH2 TRP 1 7.132 -4.961 4.994 11 HA B3L 2 HQ1 B3L 2 4.759 3.884 -0.513 12 HAA B3L 2 HQ2 B3L 2 4.964 2.926 0.952 13 HB B3L 2 HA B3L 2 5.205 1.995 -1.902 14 HN B3L 2 HN B3L 2 6.233 0.351 0.252 15 HG B3L 2 HB1 B3L 2 3.342 2.632 -0.523 16 HGA B3L 2 HB2 B3L 2 3.910 1.569 0.754 17 HD B3L 2 HG B3L 2 2.132 0.981 -1.350 18 H3E2 B3L 2 HD13 B3L 2 3.026 -0.809 -2.543 19 H2E2 B3L 2 HD11 B3L 2 4.452 -0.898 -1.513 20 H1E2 B3L 2 HD12 B3L 2 4.255 0.450 -2.630 21 H3E1 B3L 2 HD22 B3L 2 1.479 -0.186 0.416 22 H2E1 B3L 2 HD23 B3L 2 3.097 -0.180 1.117 23 H1E1 B3L 2 HD21 B3L 2 2.660 -1.398 -0.082 24 H ALA 3 HN ALA 3 6.969 2.550 1.764 25 HA ALA 3 HA ALA 3 8.640 4.860 1.247 26 HB1 ALA 3 HB1 ALA 3 7.989 5.289 3.402 27 HB2 ALA 3 HB2 ALA 3 9.397 4.273 3.711 28 HB3 ALA 3 HB3 ALA 3 7.777 3.581 3.784 29 HN UVR 4 HN UVR 4 8.408 1.455 1.910 30 HA UVR 4 HA UVR 4 11.164 1.066 0.970 31 HB1 UVR 4 HB1 UVR 4 11.259 -0.975 2.077 32 HB2 UVR 4 HB2 UVR 4 9.510 -1.155 2.092 33 HG1 UVR 4 HG1 UVR 4 10.880 0.953 3.718 34 HG2 UVR 4 HG2 UVR 4 10.674 -0.697 4.310 35 HD1 UVR 4 HD1 UVR 4 8.168 -0.031 3.345 36 HD2 UVR 4 HD2 UVR 4 8.738 1.461 4.097 37 HE1 UVR 4 HE1 UVR 4 8.605 0.612 6.176 38 HE2 UVR 4 HE2 UVR 4 9.240 -0.957 5.678 39 HF1 UVR 4 HF1 UVR 4 7.050 -1.444 6.322 40 HF2 UVR 4 HF2 UVR 4 6.932 -1.290 4.564 41 HY1 UVR 4 HY1 UVR 4 4.228 -0.389 4.988 42 HY2 UVR 4 HY2 UVR 4 4.125 0.898 6.201 43 HZ1 UVR 4 HZ1 UVR 4 4.879 -2.027 6.723 44 HZ2 UVR 4 HZ2 UVR 4 3.586 -1.137 7.478 45 HZ3 UVR 4 HZ3 UVR 4 5.303 -1.010 7.746 Start of MODEL 7 1 H1 TRP 1 HN TRP 1 8.031 -0.280 0.949 2 HA TRP 1 HA TRP 1 8.327 -1.311 -1.788 3 HB2 TRP 1 HB2 TRP 1 5.768 -1.995 -0.894 4 HB3 TRP 1 HB1 TRP 1 7.159 -3.064 -1.014 5 HD1 TRP 1 HD1 TRP 1 5.157 -1.036 1.550 6 HE1 TRP 1 HE1 TRP 1 5.720 -1.910 3.904 7 HE3 TRP 1 HE3 TRP 1 8.952 -4.242 0.340 8 HZ2 TRP 1 HZ2 TRP 1 7.533 -3.719 5.092 9 HZ3 TRP 1 HZ3 TRP 1 10.048 -5.506 2.144 10 HH2 TRP 1 HH2 TRP 1 9.352 -5.249 4.470 11 HA B3L 2 HQ1 B3L 2 4.787 3.949 -0.539 12 HAA B3L 2 HQ2 B3L 2 4.940 2.928 0.889 13 HB B3L 2 HA B3L 2 5.172 2.072 -2.004 14 HN B3L 2 HN B3L 2 5.767 0.199 0.123 15 HG B3L 2 HB1 B3L 2 3.321 2.851 -0.675 16 HGA B3L 2 HB2 B3L 2 3.732 1.689 0.581 17 HD B3L 2 HG B3L 2 3.427 -0.063 -1.337 18 H3E2 B3L 2 HD13 B3L 2 1.069 -0.270 -0.737 19 H2E2 B3L 2 HD11 B3L 2 1.099 1.352 -0.047 20 H1E2 B3L 2 HD12 B3L 2 2.065 0.068 0.679 21 H3E1 B3L 2 HD22 B3L 2 3.015 1.027 -3.280 22 H2E1 B3L 2 HD23 B3L 2 2.311 2.429 -2.475 23 H1E1 B3L 2 HD21 B3L 2 1.357 0.960 -2.681 24 H ALA 3 HN ALA 3 6.953 2.425 1.689 25 HA ALA 3 HA ALA 3 8.562 4.814 1.352 26 HB1 ALA 3 HB1 ALA 3 7.715 4.958 3.517 27 HB2 ALA 3 HB2 ALA 3 9.301 4.226 3.756 28 HB3 ALA 3 HB3 ALA 3 7.852 3.220 3.781 29 HN UVR 4 HN UVR 4 8.540 1.370 1.916 30 HA UVR 4 HA UVR 4 11.234 1.206 0.740 31 HB1 UVR 4 HB1 UVR 4 11.608 -0.872 1.836 32 HB2 UVR 4 HB2 UVR 4 9.925 -0.997 2.331 33 HG1 UVR 4 HG1 UVR 4 11.636 1.251 3.313 34 HG2 UVR 4 HG2 UVR 4 11.701 -0.339 4.076 35 HD1 UVR 4 HD1 UVR 4 9.041 0.006 3.988 36 HD2 UVR 4 HD2 UVR 4 9.554 1.690 4.100 37 HE1 UVR 4 HE1 UVR 4 10.646 1.337 6.152 38 HE2 UVR 4 HE2 UVR 4 10.611 -0.416 5.961 39 HF1 UVR 4 HF1 UVR 4 8.886 -0.150 7.447 40 HF2 UVR 4 HF2 UVR 4 7.997 -0.006 5.924 41 HY1 UVR 4 HY1 UVR 4 6.956 2.527 5.465 42 HY2 UVR 4 HY2 UVR 4 6.760 3.276 7.059 43 HZ1 UVR 4 HZ1 UVR 4 5.665 0.630 6.090 44 HZ2 UVR 4 HZ2 UVR 4 4.977 1.702 7.278 45 HZ3 UVR 4 HZ3 UVR 4 6.227 0.506 7.480 Start of MODEL 8 1 H1 TRP 1 HN TRP 1 7.889 -0.662 0.766 2 HA TRP 1 HA TRP 1 8.537 -1.214 -2.044 3 HB2 TRP 1 HB2 TRP 1 7.341 -3.107 -1.845 4 HB3 TRP 1 HB1 TRP 1 7.259 -2.793 -0.118 5 HD1 TRP 1 HD1 TRP 1 4.965 -1.588 0.780 6 HE1 TRP 1 HE1 TRP 1 2.568 -1.702 -0.149 7 HE3 TRP 1 HE3 TRP 1 5.998 -3.280 -3.933 8 HZ2 TRP 1 HZ2 TRP 1 1.283 -2.415 -2.559 9 HZ3 TRP 1 HZ3 TRP 1 4.128 -3.654 -5.488 10 HH2 TRP 1 HH2 TRP 1 1.820 -3.230 -4.814 11 HA B3L 2 HQ1 B3L 2 5.073 3.825 -0.148 12 HAA B3L 2 HQ2 B3L 2 4.538 2.533 0.920 13 HB B3L 2 HA B3L 2 5.814 2.292 -1.774 14 HN B3L 2 HN B3L 2 6.032 0.077 0.043 15 HG B3L 2 HB1 B3L 2 3.614 2.877 -1.037 16 HGA B3L 2 HB2 B3L 2 3.558 1.448 -0.012 17 HD B3L 2 HG B3L 2 3.767 0.055 -2.085 18 H3E2 B3L 2 HD13 B3L 2 1.468 1.754 -1.344 19 H2E2 B3L 2 HD11 B3L 2 1.614 -0.002 -1.402 20 H1E2 B3L 2 HD12 B3L 2 1.366 0.912 -2.889 21 H3E1 B3L 2 HD22 B3L 2 4.548 2.327 -3.313 22 H2E1 B3L 2 HD23 B3L 2 2.840 2.299 -3.752 23 H1E1 B3L 2 HD21 B3L 2 3.879 0.932 -4.158 24 H ALA 3 HN ALA 3 7.696 3.981 -0.182 25 HA ALA 3 HA ALA 3 9.114 5.066 1.331 26 HB1 ALA 3 HB1 ALA 3 7.151 4.993 3.029 27 HB2 ALA 3 HB2 ALA 3 8.806 5.084 3.629 28 HB3 ALA 3 HB3 ALA 3 7.951 3.542 3.631 29 HN UVR 4 HN UVR 4 8.175 1.721 1.306 30 HA UVR 4 HA UVR 4 11.004 0.994 1.172 31 HB1 UVR 4 HB1 UVR 4 10.616 -1.087 2.308 32 HB2 UVR 4 HB2 UVR 4 8.883 -0.796 2.355 33 HG1 UVR 4 HG1 UVR 4 10.717 1.124 3.701 34 HG2 UVR 4 HG2 UVR 4 10.341 -0.417 4.476 35 HD1 UVR 4 HD1 UVR 4 7.920 0.724 3.490 36 HD2 UVR 4 HD2 UVR 4 8.784 1.949 4.422 37 HE1 UVR 4 HE1 UVR 4 9.008 0.308 6.274 38 HE2 UVR 4 HE2 UVR 4 8.004 -0.812 5.350 39 HF1 UVR 4 HF1 UVR 4 6.377 1.281 5.283 40 HF2 UVR 4 HF2 UVR 4 7.254 1.695 6.762 41 HY1 UVR 4 HY1 UVR 4 4.650 -1.371 5.988 42 HY2 UVR 4 HY2 UVR 4 4.382 0.366 5.764 43 HZ1 UVR 4 HZ1 UVR 4 4.047 0.368 8.411 44 HZ2 UVR 4 HZ2 UVR 4 3.677 -1.320 8.194 45 HZ3 UVR 4 HZ3 UVR 4 2.856 0.072 7.543 Start of MODEL 9 1 H1 TRP 1 HN TRP 1 7.990 -0.439 0.875 2 HA TRP 1 HA TRP 1 8.409 -1.247 -1.921 3 HB2 TRP 1 HB2 TRP 1 7.025 -3.051 -1.616 4 HB3 TRP 1 HB1 TRP 1 7.647 -2.887 0.019 5 HD1 TRP 1 HD1 TRP 1 5.875 -1.085 1.546 6 HE1 TRP 1 HE1 TRP 1 3.329 -1.387 1.764 7 HE3 TRP 1 HE3 TRP 1 5.048 -3.988 -2.579 8 HZ2 TRP 1 HZ2 TRP 1 1.245 -2.685 0.371 9 HZ3 TRP 1 HZ3 TRP 1 2.749 -4.719 -3.065 10 HH2 TRP 1 HH2 TRP 1 0.888 -4.080 -1.619 11 HA B3L 2 HQ1 B3L 2 4.872 3.942 -0.648 12 HAA B3L 2 HQ2 B3L 2 4.954 3.001 0.840 13 HB B3L 2 HA B3L 2 5.337 2.013 -1.984 14 HN B3L 2 HN B3L 2 6.252 0.424 0.254 15 HG B3L 2 HB1 B3L 2 3.413 2.760 -0.748 16 HGA B3L 2 HB2 B3L 2 3.837 1.680 0.575 17 HD B3L 2 HG B3L 2 3.482 -0.252 -0.884 18 H3E2 B3L 2 HD13 B3L 2 1.537 0.062 0.229 19 H2E2 B3L 2 HD11 B3L 2 0.945 0.409 -1.394 20 H1E2 B3L 2 HD12 B3L 2 1.368 1.732 -0.308 21 H3E1 B3L 2 HD22 B3L 2 3.199 1.875 -2.924 22 H2E1 B3L 2 HD23 B3L 2 2.126 0.482 -3.059 23 H1E1 B3L 2 HD21 B3L 2 3.875 0.252 -3.062 24 H ALA 3 HN ALA 3 6.916 2.554 1.767 25 HA ALA 3 HA ALA 3 8.605 4.876 1.384 26 HB1 ALA 3 HB1 ALA 3 9.275 3.976 3.853 27 HB2 ALA 3 HB2 ALA 3 7.566 3.548 3.784 28 HB3 ALA 3 HB3 ALA 3 8.066 5.222 3.547 29 HN UVR 4 HN UVR 4 8.416 1.434 1.814 30 HA UVR 4 HA UVR 4 11.164 1.196 0.794 31 HB1 UVR 4 HB1 UVR 4 11.322 -1.006 1.805 32 HB2 UVR 4 HB2 UVR 4 9.665 -0.896 2.384 33 HG1 UVR 4 HG1 UVR 4 11.598 1.191 3.241 34 HG2 UVR 4 HG2 UVR 4 11.710 -0.416 3.963 35 HD1 UVR 4 HD1 UVR 4 9.377 -0.290 4.650 36 HD2 UVR 4 HD2 UVR 4 9.228 1.297 3.892 37 HE1 UVR 4 HE1 UVR 4 10.237 2.348 5.603 38 HE2 UVR 4 HE2 UVR 4 11.442 1.073 5.800 39 HF1 UVR 4 HF1 UVR 4 10.046 -0.201 7.178 40 HF2 UVR 4 HF2 UVR 4 8.592 0.662 6.652 41 HY1 UVR 4 HY1 UVR 4 8.621 3.212 7.084 42 HY2 UVR 4 HY2 UVR 4 10.129 3.817 7.791 43 HZ1 UVR 4 HZ1 UVR 4 7.868 2.779 9.570 44 HZ2 UVR 4 HZ2 UVR 4 8.023 4.469 9.180 45 HZ3 UVR 4 HZ3 UVR 4 9.101 3.457 10.100 Start of MODEL 10 1 H1 TRP 1 HN TRP 1 7.987 -0.444 0.873 2 HA TRP 1 HA TRP 1 8.417 -1.229 -1.928 3 HB2 TRP 1 HB2 TRP 1 7.057 -3.047 -1.638 4 HB3 TRP 1 HB1 TRP 1 7.636 -2.877 0.012 5 HD1 TRP 1 HD1 TRP 1 5.823 -1.133 1.523 6 HE1 TRP 1 HE1 TRP 1 3.272 -1.432 1.665 7 HE3 TRP 1 HE3 TRP 1 5.096 -3.933 -2.693 8 HZ2 TRP 1 HZ2 TRP 1 1.222 -2.688 0.189 9 HZ3 TRP 1 HZ3 TRP 1 2.808 -4.643 -3.256 10 HH2 TRP 1 HH2 TRP 1 0.912 -4.033 -1.844 11 HA B3L 2 HQ1 B3L 2 4.856 3.938 -0.632 12 HAA B3L 2 HQ2 B3L 2 4.950 2.990 0.851 13 HB B3L 2 HA B3L 2 5.324 2.015 -1.979 14 HN B3L 2 HN B3L 2 6.238 0.412 0.252 15 HG B3L 2 HB1 B3L 2 3.404 2.759 -0.728 16 HGA B3L 2 HB2 B3L 2 3.830 1.662 0.581 17 HD B3L 2 HG B3L 2 3.520 -0.244 -0.978 18 H3E2 B3L 2 HD13 B3L 2 0.953 1.190 -1.149 19 H2E2 B3L 2 HD11 B3L 2 1.672 1.086 0.457 20 H1E2 B3L 2 HD12 B3L 2 1.332 -0.385 -0.454 21 H3E1 B3L 2 HD22 B3L 2 2.912 1.992 -2.852 22 H2E1 B3L 2 HD23 B3L 2 2.046 0.466 -3.026 23 H1E1 B3L 2 HD21 B3L 2 3.806 0.498 -3.131 24 H ALA 3 HN ALA 3 6.925 2.544 1.762 25 HA ALA 3 HA ALA 3 8.604 4.873 1.370 26 HB1 ALA 3 HB1 ALA 3 7.373 3.871 3.710 27 HB2 ALA 3 HB2 ALA 3 8.472 5.242 3.563 28 HB3 ALA 3 HB3 ALA 3 9.111 3.629 3.883 29 HN UVR 4 HN UVR 4 8.432 1.430 1.859 30 HA UVR 4 HA UVR 4 11.173 1.177 0.820 31 HB1 UVR 4 HB1 UVR 4 11.398 -0.937 1.882 32 HB2 UVR 4 HB2 UVR 4 9.688 -1.001 2.283 33 HG1 UVR 4 HG1 UVR 4 11.423 1.157 3.407 34 HG2 UVR 4 HG2 UVR 4 11.402 -0.452 4.132 35 HD1 UVR 4 HD1 UVR 4 8.766 -0.037 3.942 36 HD2 UVR 4 HD2 UVR 4 9.307 1.637 4.085 37 HE1 UVR 4 HE1 UVR 4 10.765 0.550 6.047 38 HE2 UVR 4 HE2 UVR 4 9.395 -0.562 6.063 39 HF1 UVR 4 HF1 UVR 4 8.889 2.382 6.025 40 HF2 UVR 4 HF2 UVR 4 9.343 1.591 7.541 41 HY1 UVR 4 HY1 UVR 4 7.565 -1.175 6.910 42 HY2 UVR 4 HY2 UVR 4 6.149 -0.420 7.665 43 HZ1 UVR 4 HZ1 UVR 4 7.571 -0.980 9.559 44 HZ2 UVR 4 HZ2 UVR 4 8.090 0.658 9.275 45 HZ3 UVR 4 HZ3 UVR 4 8.881 -0.829 8.836 Start of MODEL 11 1 H1 TRP 1 HN TRP 1 8.037 -0.300 0.954 2 HA TRP 1 HA TRP 1 8.322 -1.316 -1.789 3 HB2 TRP 1 HB2 TRP 1 5.745 -1.946 -0.826 4 HB3 TRP 1 HB1 TRP 1 7.091 -3.048 -1.079 5 HD1 TRP 1 HD1 TRP 1 5.478 -0.932 1.717 6 HE1 TRP 1 HE1 TRP 1 6.086 -1.994 3.979 7 HE3 TRP 1 HE3 TRP 1 8.694 -4.554 0.078 8 HZ2 TRP 1 HZ2 TRP 1 7.714 -4.087 4.944 9 HZ3 TRP 1 HZ3 TRP 1 9.735 -6.044 1.736 10 HH2 TRP 1 HH2 TRP 1 9.255 -5.814 4.118 11 HA B3L 2 HQ1 B3L 2 4.788 3.947 -0.529 12 HAA B3L 2 HQ2 B3L 2 4.952 2.923 0.897 13 HB B3L 2 HA B3L 2 5.162 2.071 -2.000 14 HN B3L 2 HN B3L 2 5.754 0.186 0.116 15 HG B3L 2 HB1 B3L 2 3.308 2.835 -0.699 16 HGA B3L 2 HB2 B3L 2 3.740 1.732 0.602 17 HD B3L 2 HG B3L 2 3.322 -0.172 -0.939 18 H3E2 B3L 2 HD13 B3L 2 0.856 0.066 -0.925 19 H2E2 B3L 2 HD11 B3L 2 1.055 1.759 -0.471 20 H1E2 B3L 2 HD12 B3L 2 1.609 0.484 0.615 21 H3E1 B3L 2 HD22 B3L 2 3.635 0.745 -3.085 22 H2E1 B3L 2 HD23 B3L 2 2.502 2.061 -2.778 23 H1E1 B3L 2 HD21 B3L 2 1.907 0.412 -2.968 24 H ALA 3 HN ALA 3 6.949 2.432 1.696 25 HA ALA 3 HA ALA 3 8.565 4.815 1.351 26 HB1 ALA 3 HB1 ALA 3 7.451 4.707 3.530 27 HB2 ALA 3 HB2 ALA 3 9.203 4.586 3.699 28 HB3 ALA 3 HB3 ALA 3 8.202 3.139 3.826 29 HN UVR 4 HN UVR 4 8.530 1.373 1.896 30 HA UVR 4 HA UVR 4 11.229 1.211 0.736 31 HB1 UVR 4 HB1 UVR 4 11.533 -0.946 1.787 32 HB2 UVR 4 HB2 UVR 4 9.891 -0.918 2.414 33 HG1 UVR 4 HG1 UVR 4 11.752 1.269 3.191 34 HG2 UVR 4 HG2 UVR 4 11.937 -0.320 3.936 35 HD1 UVR 4 HD1 UVR 4 9.520 -0.237 4.549 36 HD2 UVR 4 HD2 UVR 4 9.479 1.425 3.957 37 HE1 UVR 4 HE1 UVR 4 10.549 2.230 5.767 38 HE2 UVR 4 HE2 UVR 4 11.645 0.851 5.854 39 HF1 UVR 4 HF1 UVR 4 10.475 0.283 7.685 40 HF2 UVR 4 HF2 UVR 4 9.250 -0.282 6.541 41 HY1 UVR 4 HY1 UVR 4 8.803 1.338 9.530 42 HY2 UVR 4 HY2 UVR 4 8.292 2.946 8.991 43 HZ1 UVR 4 HZ1 UVR 4 11.052 2.605 8.191 44 HZ2 UVR 4 HZ2 UVR 4 10.942 2.266 9.896 45 HZ3 UVR 4 HZ3 UVR 4 10.513 3.722 9.041 Start of MODEL 12 1 H1 TRP 1 HN TRP 1 7.894 -0.679 0.765 2 HA TRP 1 HA TRP 1 8.538 -1.212 -2.049 3 HB2 TRP 1 HB2 TRP 1 7.338 -3.105 -1.864 4 HB3 TRP 1 HB1 TRP 1 7.284 -2.811 -0.133 5 HD1 TRP 1 HD1 TRP 1 5.006 -1.584 0.802 6 HE1 TRP 1 HE1 TRP 1 2.591 -1.710 -0.082 7 HE3 TRP 1 HE3 TRP 1 5.957 -3.314 -3.914 8 HZ2 TRP 1 HZ2 TRP 1 1.266 -2.446 -2.463 9 HZ3 TRP 1 HZ3 TRP 1 4.061 -3.703 -5.432 10 HH2 TRP 1 HH2 TRP 1 1.764 -3.279 -4.720 11 HA B3L 2 HQ1 B3L 2 5.074 3.823 -0.150 12 HAA B3L 2 HQ2 B3L 2 4.540 2.533 0.920 13 HB B3L 2 HA B3L 2 5.818 2.289 -1.773 14 HN B3L 2 HN B3L 2 6.046 0.080 0.050 15 HG B3L 2 HB1 B3L 2 3.617 2.873 -1.037 16 HGA B3L 2 HB2 B3L 2 3.563 1.445 -0.011 17 HD B3L 2 HG B3L 2 3.726 0.032 -2.043 18 H3E2 B3L 2 HD13 B3L 2 1.448 0.238 -2.640 19 H2E2 B3L 2 HD11 B3L 2 1.418 1.951 -2.222 20 H1E2 B3L 2 HD12 B3L 2 1.564 0.735 -0.952 21 H3E1 B3L 2 HD22 B3L 2 4.827 1.799 -3.439 22 H2E1 B3L 2 HD23 B3L 2 3.254 2.586 -3.567 23 H1E1 B3L 2 HD21 B3L 2 3.484 0.964 -4.221 24 H ALA 3 HN ALA 3 7.697 3.985 -0.183 25 HA ALA 3 HA ALA 3 9.119 5.066 1.326 26 HB1 ALA 3 HB1 ALA 3 7.937 3.559 3.629 27 HB2 ALA 3 HB2 ALA 3 7.159 5.020 3.021 28 HB3 ALA 3 HB3 ALA 3 8.814 5.089 3.627 29 HN UVR 4 HN UVR 4 8.172 1.725 1.302 30 HA UVR 4 HA UVR 4 11.000 0.996 1.171 31 HB1 UVR 4 HB1 UVR 4 10.583 -1.121 2.266 32 HB2 UVR 4 HB2 UVR 4 8.864 -0.768 2.377 33 HG1 UVR 4 HG1 UVR 4 10.795 1.085 3.674 34 HG2 UVR 4 HG2 UVR 4 10.434 -0.463 4.442 35 HD1 UVR 4 HD1 UVR 4 7.947 0.515 3.712 36 HD2 UVR 4 HD2 UVR 4 8.822 1.944 4.266 37 HE1 UVR 4 HE1 UVR 4 9.497 0.190 6.202 38 HE2 UVR 4 HE2 UVR 4 7.893 -0.410 5.775 39 HF1 UVR 4 HF1 UVR 4 7.605 1.182 7.529 40 HF2 UVR 4 HF2 UVR 4 7.054 1.951 6.033 41 HY1 UVR 4 HY1 UVR 4 10.990 2.313 6.435 42 HY2 UVR 4 HY2 UVR 4 10.297 1.400 7.787 43 HZ1 UVR 4 HZ1 UVR 4 10.868 3.128 9.261 44 HZ2 UVR 4 HZ2 UVR 4 10.264 4.374 8.204 45 HZ3 UVR 4 HZ3 UVR 4 11.837 3.626 8.225 Start of MODEL 13 1 H1 TRP 1 HN TRP 1 8.031 -0.286 0.950 2 HA TRP 1 HA TRP 1 8.325 -1.312 -1.788 3 HB2 TRP 1 HB2 TRP 1 5.754 -1.968 -0.855 4 HB3 TRP 1 HB1 TRP 1 7.121 -3.055 -1.056 5 HD1 TRP 1 HD1 TRP 1 5.317 -0.999 1.646 6 HE1 TRP 1 HE1 TRP 1 5.920 -1.979 3.949 7 HE3 TRP 1 HE3 TRP 1 8.843 -4.399 0.183 8 HZ2 TRP 1 HZ2 TRP 1 7.660 -3.935 5.005 9 HZ3 TRP 1 HZ3 TRP 1 9.930 -5.785 1.902 10 HH2 TRP 1 HH2 TRP 1 9.350 -5.555 4.263 11 HA B3L 2 HQ1 B3L 2 4.789 3.949 -0.535 12 HAA B3L 2 HQ2 B3L 2 4.945 2.926 0.893 13 HB B3L 2 HA B3L 2 5.166 2.072 -2.002 14 HN B3L 2 HN B3L 2 5.760 0.192 0.120 15 HG B3L 2 HB1 B3L 2 3.317 2.845 -0.675 16 HGA B3L 2 HB2 B3L 2 3.737 1.699 0.591 17 HD B3L 2 HG B3L 2 3.366 -0.128 -1.132 18 H3E2 B3L 2 HD13 B3L 2 0.823 0.172 -0.973 19 H2E2 B3L 2 HD11 B3L 2 1.195 1.632 -0.056 20 H1E2 B3L 2 HD12 B3L 2 1.744 0.061 0.528 21 H3E1 B3L 2 HD22 B3L 2 1.772 0.572 -2.962 22 H2E1 B3L 2 HD23 B3L 2 3.454 1.059 -3.173 23 H1E1 B3L 2 HD21 B3L 2 2.257 2.234 -2.626 24 H ALA 3 HN ALA 3 6.951 2.428 1.692 25 HA ALA 3 HA ALA 3 8.562 4.815 1.352 26 HB1 ALA 3 HB1 ALA 3 7.678 3.324 3.753 27 HB2 ALA 3 HB2 ALA 3 7.882 5.060 3.515 28 HB3 ALA 3 HB3 ALA 3 9.291 4.036 3.788 29 HN UVR 4 HN UVR 4 8.535 1.372 1.904 30 HA UVR 4 HA UVR 4 11.231 1.211 0.734 31 HB1 UVR 4 HB1 UVR 4 11.569 -0.914 1.803 32 HB2 UVR 4 HB2 UVR 4 9.911 -0.948 2.386 33 HG1 UVR 4 HG1 UVR 4 11.837 1.188 3.231 34 HG2 UVR 4 HG2 UVR 4 11.741 -0.368 4.057 35 HD1 UVR 4 HD1 UVR 4 9.148 0.235 4.045 36 HD2 UVR 4 HD2 UVR 4 9.800 1.874 3.992 37 HE1 UVR 4 HE1 UVR 4 10.746 -0.154 5.997 38 HE2 UVR 4 HE2 UVR 4 9.342 0.873 6.294 39 HF1 UVR 4 HF1 UVR 4 10.839 2.322 7.146 40 HF2 UVR 4 HF2 UVR 4 11.197 2.697 5.454 41 HY1 UVR 4 HY1 UVR 4 14.364 2.383 5.717 42 HY2 UVR 4 HY2 UVR 4 13.183 2.026 4.446 43 HZ1 UVR 4 HZ1 UVR 4 13.776 -0.476 4.796 44 HZ2 UVR 4 HZ2 UVR 4 15.148 0.052 5.729 45 HZ3 UVR 4 HZ3 UVR 4 14.811 0.309 4.040 Start of MODEL 14 1 H1 TRP 1 HN TRP 1 8.034 -0.281 0.953 2 HA TRP 1 HA TRP 1 8.318 -1.323 -1.781 3 HB2 TRP 1 HB2 TRP 1 5.752 -1.974 -0.849 4 HB3 TRP 1 HB1 TRP 1 7.123 -3.061 -1.021 5 HD1 TRP 1 HD1 TRP 1 5.244 -1.012 1.624 6 HE1 TRP 1 HE1 TRP 1 5.844 -1.936 3.950 7 HE3 TRP 1 HE3 TRP 1 8.900 -4.319 0.266 8 HZ2 TRP 1 HZ2 TRP 1 7.630 -3.817 5.062 9 HZ3 TRP 1 HZ3 TRP 1 10.005 -5.641 2.023 10 HH2 TRP 1 HH2 TRP 1 9.382 -5.395 4.371 11 HA B3L 2 HQ1 B3L 2 4.797 3.953 -0.543 12 HAA B3L 2 HQ2 B3L 2 4.944 2.931 0.886 13 HB B3L 2 HA B3L 2 5.175 2.073 -2.008 14 HN B3L 2 HN B3L 2 5.757 0.197 0.120 15 HG B3L 2 HB1 B3L 2 3.330 2.863 -0.669 16 HGA B3L 2 HB2 B3L 2 3.732 1.687 0.576 17 HD B3L 2 HG B3L 2 3.307 -0.120 -1.105 18 H3E2 B3L 2 HD13 B3L 2 1.202 1.775 -0.156 19 H2E2 B3L 2 HD11 B3L 2 1.572 0.140 0.392 20 H1E2 B3L 2 HD12 B3L 2 0.759 0.390 -1.152 21 H3E1 B3L 2 HD22 B3L 2 3.594 1.016 -3.168 22 H2E1 B3L 2 HD23 B3L 2 2.398 2.239 -2.740 23 H1E1 B3L 2 HD21 B3L 2 1.888 0.582 -3.063 24 H ALA 3 HN ALA 3 6.949 2.427 1.691 25 HA ALA 3 HA ALA 3 8.559 4.815 1.361 26 HB1 ALA 3 HB1 ALA 3 8.664 3.206 3.859 27 HB2 ALA 3 HB2 ALA 3 7.270 4.251 3.584 28 HB3 ALA 3 HB3 ALA 3 8.893 4.939 3.630 29 HN UVR 4 HN UVR 4 8.537 1.370 1.899 30 HA UVR 4 HA UVR 4 11.229 1.221 0.721 31 HB1 UVR 4 HB1 UVR 4 11.615 -0.870 1.807 32 HB2 UVR 4 HB2 UVR 4 9.944 -0.975 2.344 33 HG1 UVR 4 HG1 UVR 4 11.703 1.261 3.266 34 HG2 UVR 4 HG2 UVR 4 11.764 -0.323 4.042 35 HD1 UVR 4 HD1 UVR 4 9.040 0.625 3.673 36 HD2 UVR 4 HD2 UVR 4 10.011 1.732 4.644 37 HE1 UVR 4 HE1 UVR 4 10.746 -0.499 5.842 38 HE2 UVR 4 HE2 UVR 4 9.205 -1.077 5.205 39 HF1 UVR 4 HF1 UVR 4 8.343 1.213 6.231 40 HF2 UVR 4 HF2 UVR 4 9.754 0.986 7.275 41 HY1 UVR 4 HY1 UVR 4 7.147 -1.261 5.779 42 HY2 UVR 4 HY2 UVR 4 6.159 -0.622 7.104 43 HZ1 UVR 4 HZ1 UVR 4 6.136 -3.207 6.952 44 HZ2 UVR 4 HZ2 UVR 4 6.801 -2.697 8.479 45 HZ3 UVR 4 HZ3 UVR 4 7.630 -3.311 7.076 Start of MODEL 15 1 H1 TRP 1 HN TRP 1 7.935 -0.671 0.822 2 HA TRP 1 HA TRP 1 8.469 -1.295 -1.994 3 HB2 TRP 1 HB2 TRP 1 5.839 -2.067 -1.390 4 HB3 TRP 1 HB1 TRP 1 7.232 -3.123 -1.573 5 HD1 TRP 1 HD1 TRP 1 5.223 -1.313 1.181 6 HE1 TRP 1 HE1 TRP 1 5.560 -2.591 3.389 7 HE3 TRP 1 HE3 TRP 1 8.710 -4.714 -0.374 8 HZ2 TRP 1 HZ2 TRP 1 7.101 -4.760 4.345 9 HZ3 TRP 1 HZ3 TRP 1 9.563 -6.356 1.248 10 HH2 TRP 1 HH2 TRP 1 8.775 -6.377 3.559 11 HA B3L 2 HQ1 B3L 2 5.060 3.826 -0.117 12 HAA B3L 2 HQ2 B3L 2 4.531 2.520 0.937 13 HB B3L 2 HA B3L 2 5.755 2.316 -1.783 14 HN B3L 2 HN B3L 2 5.822 -0.003 -0.068 15 HG B3L 2 HB1 B3L 2 3.580 2.879 -1.174 16 HGA B3L 2 HB2 B3L 2 3.522 1.621 0.055 17 HD B3L 2 HG B3L 2 3.551 -0.097 -1.676 18 H3E2 B3L 2 HD13 B3L 2 1.427 1.046 -0.856 19 H2E2 B3L 2 HD11 B3L 2 1.324 0.140 -2.365 20 H1E2 B3L 2 HD12 B3L 2 1.429 1.900 -2.400 21 H3E1 B3L 2 HD22 B3L 2 4.844 1.385 -3.305 22 H2E1 B3L 2 HD23 B3L 2 3.278 2.074 -3.732 23 H1E1 B3L 2 HD21 B3L 2 3.579 0.355 -3.976 24 H ALA 3 HN ALA 3 7.678 3.975 -0.184 25 HA ALA 3 HA ALA 3 9.090 5.062 1.333 26 HB1 ALA 3 HB1 ALA 3 7.124 4.934 3.030 27 HB2 ALA 3 HB2 ALA 3 8.780 5.064 3.628 28 HB3 ALA 3 HB3 ALA 3 7.964 3.500 3.624 29 HN UVR 4 HN UVR 4 8.198 1.707 1.286 30 HA UVR 4 HA UVR 4 11.033 1.024 1.108 31 HB1 UVR 4 HB1 UVR 4 10.616 -1.149 2.191 32 HB2 UVR 4 HB2 UVR 4 8.947 -0.680 2.488 33 HG1 UVR 4 HG1 UVR 4 11.125 1.053 3.535 34 HG2 UVR 4 HG2 UVR 4 10.769 -0.468 4.357 35 HD1 UVR 4 HD1 UVR 4 8.758 0.252 5.109 36 HD2 UVR 4 HD2 UVR 4 8.448 1.220 3.666 37 HE1 UVR 4 HE1 UVR 4 8.722 2.811 5.351 38 HE2 UVR 4 HE2 UVR 4 10.297 2.768 4.554 39 HF1 UVR 4 HF1 UVR 4 9.703 1.087 6.974 40 HF2 UVR 4 HF2 UVR 4 10.283 2.754 7.111 41 HY1 UVR 4 HY1 UVR 4 12.396 2.306 4.454 42 HY2 UVR 4 HY2 UVR 4 13.657 1.884 5.626 43 HZ1 UVR 4 HZ1 UVR 4 11.616 4.080 6.236 44 HZ2 UVR 4 HZ2 UVR 4 13.172 4.441 5.540 45 HZ3 UVR 4 HZ3 UVR 4 12.803 3.781 7.110 Start of MODEL 16 1 H1 TRP 1 HN TRP 1 7.901 -0.595 0.812 2 HA TRP 1 HA TRP 1 8.485 -1.274 -1.987 3 HB2 TRP 1 HB2 TRP 1 5.896 -2.137 -1.477 4 HB3 TRP 1 HB1 TRP 1 7.336 -3.148 -1.481 5 HD1 TRP 1 HD1 TRP 1 4.937 -1.373 0.939 6 HE1 TRP 1 HE1 TRP 1 5.194 -2.438 3.267 7 HE3 TRP 1 HE3 TRP 1 8.927 -4.427 -0.003 8 HZ2 TRP 1 HZ2 TRP 1 6.868 -4.323 4.538 9 HZ3 TRP 1 HZ3 TRP 1 9.796 -5.829 1.824 10 HH2 TRP 1 HH2 TRP 1 8.787 -5.776 4.047 11 HA B3L 2 HQ1 B3L 2 5.059 3.826 -0.118 12 HAA B3L 2 HQ2 B3L 2 4.528 2.517 0.930 13 HB B3L 2 HA B3L 2 5.767 2.318 -1.788 14 HN B3L 2 HN B3L 2 5.839 0.011 -0.057 15 HG B3L 2 HB1 B3L 2 3.588 2.921 -1.046 16 HGA B3L 2 HB2 B3L 2 3.518 1.504 -0.005 17 HD B3L 2 HG B3L 2 3.501 0.040 -1.935 18 H3E2 B3L 2 HD13 B3L 2 1.477 2.020 -2.765 19 H2E2 B3L 2 HD11 B3L 2 1.433 1.514 -1.076 20 H1E2 B3L 2 HD12 B3L 2 1.302 0.312 -2.361 21 H3E1 B3L 2 HD22 B3L 2 4.086 2.572 -3.384 22 H2E1 B3L 2 HD23 B3L 2 3.128 1.335 -4.196 23 H1E1 B3L 2 HD21 B3L 2 4.751 0.956 -3.620 24 H ALA 3 HN ALA 3 7.677 3.978 -0.180 25 HA ALA 3 HA ALA 3 9.085 5.062 1.345 26 HB1 ALA 3 HB1 ALA 3 8.777 5.046 3.641 27 HB2 ALA 3 HB2 ALA 3 7.967 3.480 3.627 28 HB3 ALA 3 HB3 ALA 3 7.122 4.915 3.046 29 HN UVR 4 HN UVR 4 8.206 1.702 1.274 30 HA UVR 4 HA UVR 4 11.042 1.014 1.124 31 HB1 UVR 4 HB1 UVR 4 10.707 -1.040 2.328 32 HB2 UVR 4 HB2 UVR 4 8.971 -0.771 2.400 33 HG1 UVR 4 HG1 UVR 4 10.808 1.207 3.658 34 HG2 UVR 4 HG2 UVR 4 10.458 -0.313 4.483 35 HD1 UVR 4 HD1 UVR 4 8.056 0.943 3.440 36 HD2 UVR 4 HD2 UVR 4 8.925 1.994 4.560 37 HE1 UVR 4 HE1 UVR 4 8.409 0.727 6.336 38 HE2 UVR 4 HE2 UVR 4 8.722 -0.777 5.468 39 HF1 UVR 4 HF1 UVR 4 6.556 -1.016 4.826 40 HF2 UVR 4 HF2 UVR 4 6.299 0.728 4.674 41 HY1 UVR 4 HY1 UVR 4 4.715 1.514 6.136 42 HY2 UVR 4 HY2 UVR 4 5.667 1.826 7.598 43 HZ1 UVR 4 HZ1 UVR 4 3.255 -0.042 7.344 44 HZ2 UVR 4 HZ2 UVR 4 3.490 1.216 8.526 45 HZ3 UVR 4 HZ3 UVR 4 4.231 -0.359 8.445 Start of MODEL 17 1 H1 TRP 1 HN TRP 1 7.990 -0.485 0.862 2 HA TRP 1 HA TRP 1 8.437 -1.192 -1.956 3 HB2 TRP 1 HB2 TRP 1 7.047 -3.007 -1.722 4 HB3 TRP 1 HB1 TRP 1 7.681 -2.905 -0.088 5 HD1 TRP 1 HD1 TRP 1 5.917 -1.149 1.513 6 HE1 TRP 1 HE1 TRP 1 3.374 -1.467 1.742 7 HE3 TRP 1 HE3 TRP 1 5.065 -3.934 -2.689 8 HZ2 TRP 1 HZ2 TRP 1 1.283 -2.733 0.330 9 HZ3 TRP 1 HZ3 TRP 1 2.765 -4.660 -3.177 10 HH2 TRP 1 HH2 TRP 1 0.915 -4.071 -1.697 11 HA B3L 2 HQ1 B3L 2 4.820 3.918 -0.588 12 HAA B3L 2 HQ2 B3L 2 4.956 2.966 0.888 13 HB B3L 2 HA B3L 2 5.278 2.007 -1.952 14 HN B3L 2 HN B3L 2 6.249 0.398 0.251 15 HG B3L 2 HB1 B3L 2 3.375 2.709 -0.665 16 HGA B3L 2 HB2 B3L 2 3.855 1.636 0.645 17 HD B3L 2 HG B3L 2 3.589 -0.281 -0.968 18 H3E2 B3L 2 HD13 B3L 2 1.460 -0.573 -0.272 19 H2E2 B3L 2 HD11 B3L 2 0.946 1.023 -0.815 20 H1E2 B3L 2 HD12 B3L 2 1.827 0.850 0.703 21 H3E1 B3L 2 HD22 B3L 2 2.620 -0.016 -3.040 22 H2E1 B3L 2 HD23 B3L 2 3.644 1.417 -2.948 23 H1E1 B3L 2 HD21 B3L 2 1.915 1.548 -2.630 24 H ALA 3 HN ALA 3 6.945 2.543 1.760 25 HA ALA 3 HA ALA 3 8.622 4.865 1.317 26 HB1 ALA 3 HB1 ALA 3 7.488 4.840 3.516 27 HB2 ALA 3 HB2 ALA 3 9.245 4.776 3.653 28 HB3 ALA 3 HB3 ALA 3 8.289 3.310 3.874 29 HN UVR 4 HN UVR 4 8.422 1.439 1.879 30 HA UVR 4 HA UVR 4 11.174 1.138 0.882 31 HB1 UVR 4 HB1 UVR 4 11.278 -1.038 1.886 32 HB2 UVR 4 HB2 UVR 4 9.575 -0.988 2.310 33 HG1 UVR 4 HG1 UVR 4 11.449 1.052 3.425 34 HG2 UVR 4 HG2 UVR 4 11.380 -0.565 4.124 35 HD1 UVR 4 HD1 UVR 4 9.082 1.369 3.846 36 HD2 UVR 4 HD2 UVR 4 9.905 0.924 5.338 37 HE1 UVR 4 HE1 UVR 4 8.184 -0.835 3.600 38 HE2 UVR 4 HE2 UVR 4 7.859 -0.299 5.248 39 HF1 UVR 4 HF1 UVR 4 9.708 -1.617 6.088 40 HF2 UVR 4 HF2 UVR 4 10.153 -2.088 4.441 41 HY1 UVR 4 HY1 UVR 4 8.061 -4.885 4.268 42 HY2 UVR 4 HY2 UVR 4 8.943 -3.724 3.262 43 HZ1 UVR 4 HZ1 UVR 4 5.943 -3.949 3.658 44 HZ2 UVR 4 HZ2 UVR 4 6.800 -3.507 2.207 45 HZ3 UVR 4 HZ3 UVR 4 6.407 -2.521 3.588 Start of MODEL 18 1 H1 TRP 1 HN TRP 1 7.866 -0.641 0.746 2 HA TRP 1 HA TRP 1 8.561 -1.167 -2.060 3 HB2 TRP 1 HB2 TRP 1 7.342 -3.063 -1.967 4 HB3 TRP 1 HB1 TRP 1 7.406 -2.871 -0.223 5 HD1 TRP 1 HD1 TRP 1 5.184 -1.564 0.879 6 HE1 TRP 1 HE1 TRP 1 2.714 -1.760 0.181 7 HE3 TRP 1 HE3 TRP 1 5.817 -3.431 -3.838 8 HZ2 TRP 1 HZ2 TRP 1 1.230 -2.597 -2.070 9 HZ3 TRP 1 HZ3 TRP 1 3.821 -3.903 -5.198 10 HH2 TRP 1 HH2 TRP 1 1.576 -3.494 -4.330 11 HA B3L 2 HQ1 B3L 2 5.065 3.820 -0.149 12 HAA B3L 2 HQ2 B3L 2 4.538 2.531 0.925 13 HB B3L 2 HA B3L 2 5.810 2.286 -1.768 14 HN B3L 2 HN B3L 2 6.086 0.096 0.063 15 HG B3L 2 HB1 B3L 2 3.607 2.848 -1.059 16 HGA B3L 2 HB2 B3L 2 3.566 1.455 0.015 17 HD B3L 2 HG B3L 2 3.632 -0.051 -1.892 18 H3E2 B3L 2 HD13 B3L 2 1.480 0.954 -1.013 19 H2E2 B3L 2 HD11 B3L 2 1.423 0.274 -2.639 20 H1E2 B3L 2 HD12 B3L 2 1.520 2.021 -2.416 21 H3E1 B3L 2 HD22 B3L 2 3.548 0.747 -4.163 22 H2E1 B3L 2 HD23 B3L 2 4.976 1.414 -3.370 23 H1E1 B3L 2 HD21 B3L 2 3.549 2.423 -3.614 24 H ALA 3 HN ALA 3 7.697 3.981 -0.184 25 HA ALA 3 HA ALA 3 9.119 5.067 1.328 26 HB1 ALA 3 HB1 ALA 3 8.799 5.113 3.614 27 HB2 ALA 3 HB2 ALA 3 7.997 3.542 3.641 28 HB3 ALA 3 HB3 ALA 3 7.141 4.960 3.032 29 HN UVR 4 HN UVR 4 8.168 1.723 1.307 30 HA UVR 4 HA UVR 4 10.995 0.977 1.206 31 HB1 UVR 4 HB1 UVR 4 10.587 -1.080 2.358 32 HB2 UVR 4 HB2 UVR 4 8.849 -0.811 2.340 33 HG1 UVR 4 HG1 UVR 4 10.583 1.159 3.733 34 HG2 UVR 4 HG2 UVR 4 10.252 -0.394 4.504 35 HD1 UVR 4 HD1 UVR 4 7.985 1.168 3.364 36 HD2 UVR 4 HD2 UVR 4 8.678 1.671 4.907 37 HE1 UVR 4 HE1 UVR 4 7.756 -1.140 4.344 38 HE2 UVR 4 HE2 UVR 4 6.718 0.094 5.059 39 HF1 UVR 4 HF1 UVR 4 8.261 0.332 6.933 40 HF2 UVR 4 HF2 UVR 4 9.341 -0.867 6.208 41 HY1 UVR 4 HY1 UVR 4 8.263 -2.962 8.470 42 HY2 UVR 4 HY2 UVR 4 9.175 -2.986 6.952 43 HZ1 UVR 4 HZ1 UVR 4 6.461 -4.306 7.473 44 HZ2 UVR 4 HZ2 UVR 4 7.892 -5.071 6.837 45 HZ3 UVR 4 HZ3 UVR 4 6.790 -3.980 6.043 Start of MODEL 19 1 H1 TRP 1 HN TRP 1 8.002 -0.493 0.878 2 HA TRP 1 HA TRP 1 8.409 -1.257 -1.930 3 HB2 TRP 1 HB2 TRP 1 6.964 -3.035 -1.646 4 HB3 TRP 1 HB1 TRP 1 7.669 -2.931 -0.041 5 HD1 TRP 1 HD1 TRP 1 5.983 -1.027 1.548 6 HE1 TRP 1 HE1 TRP 1 3.456 -1.336 1.911 7 HE3 TRP 1 HE3 TRP 1 4.957 -4.067 -2.432 8 HZ2 TRP 1 HZ2 TRP 1 1.310 -2.691 0.676 9 HZ3 TRP 1 HZ3 TRP 1 2.642 -4.827 -2.769 10 HH2 TRP 1 HH2 TRP 1 0.856 -4.152 -1.246 11 HA B3L 2 HQ1 B3L 2 4.848 3.931 -0.636 12 HAA B3L 2 HQ2 B3L 2 4.942 2.982 0.847 13 HB B3L 2 HA B3L 2 5.358 2.017 -1.983 14 HN B3L 2 HN B3L 2 6.300 0.444 0.253 15 HG B3L 2 HB1 B3L 2 3.406 2.721 -0.777 16 HGA B3L 2 HB2 B3L 2 3.840 1.662 0.562 17 HD B3L 2 HG B3L 2 3.495 -0.294 -0.820 18 H3E2 B3L 2 HD13 B3L 2 1.213 -0.283 -0.725 19 H2E2 B3L 2 HD11 B3L 2 1.081 1.338 -1.409 20 H1E2 B3L 2 HD12 B3L 2 1.568 1.128 0.272 21 H3E1 B3L 2 HD22 B3L 2 3.239 1.740 -2.989 22 H2E1 B3L 2 HD23 B3L 2 2.346 0.224 -3.112 23 H1E1 B3L 2 HD21 B3L 2 4.105 0.204 -2.981 24 H ALA 3 HN ALA 3 6.933 2.544 1.760 25 HA ALA 3 HA ALA 3 8.607 4.877 1.369 26 HB1 ALA 3 HB1 ALA 3 8.722 3.349 3.908 27 HB2 ALA 3 HB2 ALA 3 7.314 4.372 3.628 28 HB3 ALA 3 HB3 ALA 3 8.930 5.077 3.623 29 HN UVR 4 HN UVR 4 8.420 1.436 1.845 30 HA UVR 4 HA UVR 4 11.162 1.180 0.807 31 HB1 UVR 4 HB1 UVR 4 11.366 -0.961 1.844 32 HB2 UVR 4 HB2 UVR 4 9.664 -0.983 2.285 33 HG1 UVR 4 HG1 UVR 4 11.476 1.132 3.365 34 HG2 UVR 4 HG2 UVR 4 11.436 -0.475 4.091 35 HD1 UVR 4 HD1 UVR 4 8.754 0.409 3.690 36 HD2 UVR 4 HD2 UVR 4 9.653 1.686 4.512 37 HE1 UVR 4 HE1 UVR 4 9.947 -1.122 5.467 38 HE2 UVR 4 HE2 UVR 4 8.480 -0.230 5.876 39 HF1 UVR 4 HF1 UVR 4 9.591 1.250 7.224 40 HF2 UVR 4 HF2 UVR 4 11.097 1.120 6.306 41 HY1 UVR 4 HY1 UVR 4 9.487 -2.051 8.278 42 HY2 UVR 4 HY2 UVR 4 8.964 -0.457 8.849 43 HZ1 UVR 4 HZ1 UVR 4 11.292 -2.097 9.988 44 HZ2 UVR 4 HZ2 UVR 4 9.884 -1.563 10.862 45 HZ3 UVR 4 HZ3 UVR 4 11.241 -0.627 10.299 Start of MODEL 20 1 H1 TRP 1 HN TRP 1 7.989 -0.430 0.877 2 HA TRP 1 HA TRP 1 8.408 -1.248 -1.915 3 HB2 TRP 1 HB2 TRP 1 7.054 -3.061 -1.594 4 HB3 TRP 1 HB1 TRP 1 7.621 -2.861 0.057 5 HD1 TRP 1 HD1 TRP 1 5.799 -1.120 1.542 6 HE1 TRP 1 HE1 TRP 1 3.245 -1.407 1.663 7 HE3 TRP 1 HE3 TRP 1 5.099 -3.927 -2.673 8 HZ2 TRP 1 HZ2 TRP 1 1.203 -2.661 0.169 9 HZ3 TRP 1 HZ3 TRP 1 2.814 -4.630 -3.255 10 HH2 TRP 1 HH2 TRP 1 0.907 -4.010 -1.862 11 HA B3L 2 HQ1 B3L 2 4.869 3.944 -0.646 12 HAA B3L 2 HQ2 B3L 2 4.951 2.998 0.840 13 HB B3L 2 HA B3L 2 5.337 2.016 -1.987 14 HN B3L 2 HN B3L 2 6.231 0.415 0.252 15 HG B3L 2 HB1 B3L 2 3.412 2.770 -0.757 16 HGA B3L 2 HB2 B3L 2 3.825 1.684 0.564 17 HD B3L 2 HG B3L 2 3.520 -0.235 -0.980 18 H3E2 B3L 2 HD13 B3L 2 1.320 1.662 -0.307 19 H2E2 B3L 2 HD11 B3L 2 1.678 0.069 0.360 20 H1E2 B3L 2 HD12 B3L 2 0.963 0.212 -1.246 21 H3E1 B3L 2 HD22 B3L 2 1.991 0.591 -3.018 22 H2E1 B3L 2 HD23 B3L 2 3.735 0.366 -3.150 23 H1E1 B3L 2 HD21 B3L 2 3.072 1.979 -2.884 24 H ALA 3 HN ALA 3 6.919 2.546 1.763 25 HA ALA 3 HA ALA 3 8.602 4.873 1.383 26 HB1 ALA 3 HB1 ALA 3 9.090 3.622 3.895 27 HB2 ALA 3 HB2 ALA 3 7.354 3.872 3.710 28 HB3 ALA 3 HB3 ALA 3 8.462 5.237 3.575 29 HN UVR 4 HN UVR 4 8.424 1.430 1.828 30 HA UVR 4 HA UVR 4 11.168 1.195 0.793 31 HB1 UVR 4 HB1 UVR 4 11.409 -0.933 1.852 32 HB2 UVR 4 HB2 UVR 4 9.710 -0.973 2.303 33 HG1 UVR 4 HG1 UVR 4 11.482 1.191 3.349 34 HG2 UVR 4 HG2 UVR 4 11.503 -0.413 4.085 35 HD1 UVR 4 HD1 UVR 4 8.862 -0.032 4.004 36 HD2 UVR 4 HD2 UVR 4 9.380 1.653 4.090 37 HE1 UVR 4 HE1 UVR 4 9.054 0.933 6.325 38 HE2 UVR 4 HE2 UVR 4 10.799 0.998 6.068 39 HF1 UVR 4 HF1 UVR 4 10.226 -1.032 7.263 40 HF2 UVR 4 HF2 UVR 4 10.793 -1.439 5.638 41 HY1 UVR 4 HY1 UVR 4 8.251 -3.766 5.903 42 HY2 UVR 4 HY2 UVR 4 9.709 -3.310 5.006 43 HZ1 UVR 4 HZ1 UVR 4 8.357 -3.345 3.094 44 HZ2 UVR 4 HZ2 UVR 4 7.439 -2.004 3.723 45 HZ3 UVR 4 HZ3 UVR 4 7.118 -3.711 3.865 Start of MODEL 21 1 H1 TRP 1 HN TRP 1 7.994 -0.498 0.865 2 HA TRP 1 HA TRP 1 8.429 -1.207 -1.954 3 HB2 TRP 1 HB2 TRP 1 7.011 -3.011 -1.715 4 HB3 TRP 1 HB1 TRP 1 7.702 -2.928 -0.101 5 HD1 TRP 1 HD1 TRP 1 5.985 -1.099 1.523 6 HE1 TRP 1 HE1 TRP 1 3.455 -1.438 1.855 7 HE3 TRP 1 HE3 TRP 1 5.019 -4.026 -2.554 8 HZ2 TRP 1 HZ2 TRP 1 1.331 -2.772 0.558 9 HZ3 TRP 1 HZ3 TRP 1 2.713 -4.793 -2.936 10 HH2 TRP 1 HH2 TRP 1 0.908 -4.179 -1.411 11 HA B3L 2 HQ1 B3L 2 4.843 3.923 -0.612 12 HAA B3L 2 HQ2 B3L 2 4.959 2.979 0.872 13 HB B3L 2 HA B3L 2 5.299 2.004 -1.959 14 HN B3L 2 HN B3L 2 6.275 0.415 0.253 15 HG B3L 2 HB1 B3L 2 3.392 2.716 -0.675 16 HGA B3L 2 HB2 B3L 2 3.862 1.636 0.631 17 HD B3L 2 HG B3L 2 3.479 -0.296 -0.798 18 H3E2 B3L 2 HD13 B3L 2 1.362 1.701 -0.273 19 H2E2 B3L 2 HD11 B3L 2 1.531 0.045 0.306 20 H1E2 B3L 2 HD12 B3L 2 0.947 0.352 -1.329 21 H3E1 B3L 2 HD22 B3L 2 3.963 0.292 -2.971 22 H2E1 B3L 2 HD23 B3L 2 3.067 1.808 -2.874 23 H1E1 B3L 2 HD21 B3L 2 2.199 0.276 -2.998 24 H ALA 3 HN ALA 3 6.933 2.555 1.770 25 HA ALA 3 HA ALA 3 8.619 4.873 1.342 26 HB1 ALA 3 HB1 ALA 3 7.495 4.843 3.537 27 HB2 ALA 3 HB2 ALA 3 9.249 4.737 3.683 28 HB3 ALA 3 HB3 ALA 3 8.259 3.292 3.880 29 HN UVR 4 HN UVR 4 8.419 1.443 1.869 30 HA UVR 4 HA UVR 4 11.168 1.152 0.861 31 HB1 UVR 4 HB1 UVR 4 11.247 -1.060 1.840 32 HB2 UVR 4 HB2 UVR 4 9.568 -0.939 2.347 33 HG1 UVR 4 HG1 UVR 4 11.505 1.085 3.346 34 HG2 UVR 4 HG2 UVR 4 11.536 -0.539 4.034 35 HD1 UVR 4 HD1 UVR 4 9.037 1.127 3.833 36 HD2 UVR 4 HD2 UVR 4 10.086 1.118 5.251 37 HE1 UVR 4 HE1 UVR 4 8.851 -1.372 4.092 38 HE2 UVR 4 HE2 UVR 4 8.095 -0.419 5.370 39 HF1 UVR 4 HF1 UVR 4 9.986 -0.803 6.830 40 HF2 UVR 4 HF2 UVR 4 10.845 -1.656 5.540 41 HY1 UVR 4 HY1 UVR 4 10.967 -3.821 6.751 42 HY2 UVR 4 HY2 UVR 4 9.989 -4.447 5.411 43 HZ1 UVR 4 HZ1 UVR 4 8.900 -4.555 8.259 44 HZ2 UVR 4 HZ2 UVR 4 9.847 -5.871 7.621 45 HZ3 UVR 4 HZ3 UVR 4 8.296 -5.283 7.090 Start of MODEL 22 1 H1 TRP 1 HN TRP 1 8.039 -0.304 0.958 2 HA TRP 1 HA TRP 1 8.317 -1.328 -1.781 3 HB2 TRP 1 HB2 TRP 1 5.739 -1.949 -0.821 4 HB3 TRP 1 HB1 TRP 1 7.086 -3.055 -1.057 5 HD1 TRP 1 HD1 TRP 1 5.416 -0.947 1.703 6 HE1 TRP 1 HE1 TRP 1 6.024 -1.975 3.982 7 HE3 TRP 1 HE3 TRP 1 8.735 -4.507 0.132 8 HZ2 TRP 1 HZ2 TRP 1 7.688 -4.024 4.982 9 HZ3 TRP 1 HZ3 TRP 1 9.790 -5.960 1.815 10 HH2 TRP 1 HH2 TRP 1 9.276 -5.722 4.189 11 HA B3L 2 HQ1 B3L 2 4.789 3.951 -0.544 12 HAA B3L 2 HQ2 B3L 2 4.939 2.928 0.885 13 HB B3L 2 HA B3L 2 5.182 2.074 -2.009 14 HN B3L 2 HN B3L 2 5.760 0.197 0.120 15 HG B3L 2 HB1 B3L 2 3.313 2.840 -0.724 16 HGA B3L 2 HB2 B3L 2 3.731 1.730 0.577 17 HD B3L 2 HG B3L 2 3.353 -0.160 -1.021 18 H3E2 B3L 2 HD13 B3L 2 0.793 1.294 -0.998 19 H2E2 B3L 2 HD11 B3L 2 1.610 1.152 0.559 20 H1E2 B3L 2 HD12 B3L 2 1.206 -0.298 -0.360 21 H3E1 B3L 2 HD22 B3L 2 2.736 0.137 -3.162 22 H2E1 B3L 2 HD23 B3L 2 3.475 1.726 -2.965 23 H1E1 B3L 2 HD21 B3L 2 1.730 1.536 -2.786 24 H ALA 3 HN ALA 3 6.951 2.426 1.690 25 HA ALA 3 HA ALA 3 8.561 4.815 1.356 26 HB1 ALA 3 HB1 ALA 3 7.272 4.203 3.592 27 HB2 ALA 3 HB2 ALA 3 8.857 4.975 3.615 28 HB3 ALA 3 HB3 ALA 3 8.721 3.234 3.857 29 HN UVR 4 HN UVR 4 8.537 1.370 1.905 30 HA UVR 4 HA UVR 4 11.229 1.216 0.724 31 HB1 UVR 4 HB1 UVR 4 11.532 -0.956 1.757 32 HB2 UVR 4 HB2 UVR 4 9.902 -0.910 2.417 33 HG1 UVR 4 HG1 UVR 4 11.850 1.227 3.151 34 HG2 UVR 4 HG2 UVR 4 11.942 -0.354 3.928 35 HD1 UVR 4 HD1 UVR 4 9.266 0.206 4.072 36 HD2 UVR 4 HD2 UVR 4 9.996 1.800 4.278 37 HE1 UVR 4 HE1 UVR 4 10.109 1.183 6.442 38 HE2 UVR 4 HE2 UVR 4 11.569 0.344 5.912 39 HF1 UVR 4 HF1 UVR 4 10.671 -1.585 6.571 40 HF2 UVR 4 HF2 UVR 4 9.386 -1.376 5.373 41 HY1 UVR 4 HY1 UVR 4 8.332 1.344 7.332 42 HY2 UVR 4 HY2 UVR 4 7.106 0.250 7.994 43 HZ1 UVR 4 HZ1 UVR 4 6.121 0.476 5.863 44 HZ2 UVR 4 HZ2 UVR 4 7.399 -0.536 5.248 45 HZ3 UVR 4 HZ3 UVR 4 7.289 1.202 5.256 Start of MODEL 23 1 H1 TRP 1 HN TRP 1 7.877 -0.654 0.756 2 HA TRP 1 HA TRP 1 8.548 -1.193 -2.053 3 HB2 TRP 1 HB2 TRP 1 7.330 -3.084 -1.926 4 HB3 TRP 1 HB1 TRP 1 7.371 -2.860 -0.184 5 HD1 TRP 1 HD1 TRP 1 5.142 -1.543 0.872 6 HE1 TRP 1 HE1 TRP 1 2.680 -1.728 0.141 7 HE3 TRP 1 HE3 TRP 1 5.828 -3.446 -3.824 8 HZ2 TRP 1 HZ2 TRP 1 1.223 -2.571 -2.126 9 HZ3 TRP 1 HZ3 TRP 1 3.850 -3.915 -5.208 10 HH2 TRP 1 HH2 TRP 1 1.595 -3.487 -4.375 11 HA B3L 2 HQ1 B3L 2 5.079 3.829 -0.169 12 HAA B3L 2 HQ2 B3L 2 4.534 2.547 0.905 13 HB B3L 2 HA B3L 2 5.829 2.287 -1.775 14 HN B3L 2 HN B3L 2 6.084 0.103 0.065 15 HG B3L 2 HB1 B3L 2 3.622 2.863 -1.079 16 HGA B3L 2 HB2 B3L 2 3.566 1.464 -0.014 17 HD B3L 2 HG B3L 2 3.623 -0.034 -1.917 18 H3E2 B3L 2 HD13 B3L 2 1.494 1.039 -3.109 19 H2E2 B3L 2 HD11 B3L 2 1.560 2.074 -1.683 20 H1E2 B3L 2 HD12 B3L 2 1.424 0.325 -1.498 21 H3E1 B3L 2 HD22 B3L 2 3.276 1.142 -4.212 22 H2E1 B3L 2 HD23 B3L 2 4.906 0.948 -3.566 23 H1E1 B3L 2 HD21 B3L 2 4.081 2.501 -3.429 24 H ALA 3 HN ALA 3 7.705 3.982 -0.179 25 HA ALA 3 HA ALA 3 9.114 5.070 1.345 26 HB1 ALA 3 HB1 ALA 3 7.071 4.816 3.044 27 HB2 ALA 3 HB2 ALA 3 8.705 5.209 3.580 28 HB3 ALA 3 HB3 ALA 3 8.116 3.550 3.690 29 HN UVR 4 HN UVR 4 8.170 1.722 1.303 30 HA UVR 4 HA UVR 4 11.000 0.991 1.177 31 HB1 UVR 4 HB1 UVR 4 10.609 -1.080 2.325 32 HB2 UVR 4 HB2 UVR 4 8.874 -0.796 2.354 33 HG1 UVR 4 HG1 UVR 4 10.670 1.153 3.703 34 HG2 UVR 4 HG2 UVR 4 10.331 -0.394 4.483 35 HD1 UVR 4 HD1 UVR 4 8.010 1.076 3.390 36 HD2 UVR 4 HD2 UVR 4 8.794 1.781 4.807 37 HE1 UVR 4 HE1 UVR 4 7.721 -1.031 4.579 38 HE2 UVR 4 HE2 UVR 4 6.975 0.298 5.466 39 HF1 UVR 4 HF1 UVR 4 9.635 0.121 6.388 40 HF2 UVR 4 HF2 UVR 4 9.011 -1.533 6.326 41 HY1 UVR 4 HY1 UVR 4 9.117 -0.813 9.312 42 HY2 UVR 4 HY2 UVR 4 7.954 0.482 9.641 43 HZ1 UVR 4 HZ1 UVR 4 9.629 1.722 7.801 44 HZ2 UVR 4 HZ2 UVR 4 10.770 0.770 8.711 45 HZ3 UVR 4 HZ3 UVR 4 9.685 2.010 9.276 Start of MODEL 24 1 H1 TRP 1 HN TRP 1 7.986 -0.395 0.880 2 HA TRP 1 HA TRP 1 8.402 -1.259 -1.899 3 HB2 TRP 1 HB2 TRP 1 7.083 -3.078 -1.536 4 HB3 TRP 1 HB1 TRP 1 7.575 -2.816 0.130 5 HD1 TRP 1 HD1 TRP 1 5.689 -1.140 1.537 6 HE1 TRP 1 HE1 TRP 1 3.129 -1.404 1.526 7 HE3 TRP 1 HE3 TRP 1 5.171 -3.857 -2.762 8 HZ2 TRP 1 HZ2 TRP 1 1.152 -2.608 -0.089 9 HZ3 TRP 1 HZ3 TRP 1 2.911 -4.527 -3.469 10 HH2 TRP 1 HH2 TRP 1 0.944 -3.914 -2.159 11 HA B3L 2 HQ1 B3L 2 4.877 3.950 -0.654 12 HAA B3L 2 HQ2 B3L 2 4.949 3.004 0.831 13 HB B3L 2 HA B3L 2 5.337 2.020 -1.994 14 HN B3L 2 HN B3L 2 6.200 0.408 0.251 15 HG B3L 2 HB1 B3L 2 3.412 2.786 -0.774 16 HGA B3L 2 HB2 B3L 2 3.812 1.700 0.551 17 HD B3L 2 HG B3L 2 3.562 -0.203 -1.096 18 H3E2 B3L 2 HD13 B3L 2 1.151 1.506 -0.503 19 H2E2 B3L 2 HD11 B3L 2 1.872 0.312 0.577 20 H1E2 B3L 2 HD12 B3L 2 1.121 -0.203 -0.934 21 H3E1 B3L 2 HD22 B3L 2 2.600 2.085 -2.774 22 H2E1 B3L 2 HD23 B3L 2 1.977 0.452 -3.015 23 H1E1 B3L 2 HD21 B3L 2 3.701 0.776 -3.203 24 H ALA 3 HN ALA 3 6.917 2.539 1.758 25 HA ALA 3 HA ALA 3 8.598 4.871 1.393 26 HB1 ALA 3 HB1 ALA 3 9.256 4.557 3.760 27 HB2 ALA 3 HB2 ALA 3 8.094 3.236 3.871 28 HB3 ALA 3 HB3 ALA 3 7.533 4.880 3.563 29 HN UVR 4 HN UVR 4 8.428 1.424 1.813 30 HA UVR 4 HA UVR 4 11.172 1.207 0.776 31 HB1 UVR 4 HB1 UVR 4 11.357 -0.992 1.797 32 HB2 UVR 4 HB2 UVR 4 9.709 -0.884 2.402 33 HG1 UVR 4 HG1 UVR 4 11.652 1.216 3.208 34 HG2 UVR 4 HG2 UVR 4 11.777 -0.384 3.944 35 HD1 UVR 4 HD1 UVR 4 9.579 -0.256 4.818 36 HD2 UVR 4 HD2 UVR 4 9.199 1.163 3.842 37 HE1 UVR 4 HE1 UVR 4 10.246 2.588 5.256 38 HE2 UVR 4 HE2 UVR 4 11.500 1.418 5.675 39 HF1 UVR 4 HF1 UVR 4 10.157 1.819 7.628 40 HF2 UVR 4 HF2 UVR 4 9.804 0.189 7.037 41 HY1 UVR 4 HY1 UVR 4 6.803 2.770 7.753 42 HY2 UVR 4 HY2 UVR 4 8.110 2.132 8.766 43 HZ1 UVR 4 HZ1 UVR 4 5.565 0.958 8.582 44 HZ2 UVR 4 HZ2 UVR 4 6.972 0.024 9.005 45 HZ3 UVR 4 HZ3 UVR 4 6.185 0.173 7.458 Start of MODEL 25 1 H1 TRP 1 HN TRP 1 8.000 -0.521 0.863 2 HA TRP 1 HA TRP 1 8.431 -1.208 -1.961 3 HB2 TRP 1 HB2 TRP 1 6.992 -3.004 -1.734 4 HB3 TRP 1 HB1 TRP 1 7.711 -2.947 -0.132 5 HD1 TRP 1 HD1 TRP 1 6.025 -1.084 1.517 6 HE1 TRP 1 HE1 TRP 1 3.504 -1.425 1.899 7 HE3 TRP 1 HE3 TRP 1 4.989 -4.058 -2.511 8 HZ2 TRP 1 HZ2 TRP 1 1.359 -2.778 0.659 9 HZ3 TRP 1 HZ3 TRP 1 2.677 -4.834 -2.839 10 HH2 TRP 1 HH2 TRP 1 0.902 -4.207 -1.285 11 HA B3L 2 HQ1 B3L 2 4.825 3.917 -0.598 12 HAA B3L 2 HQ2 B3L 2 4.954 2.968 0.881 13 HB B3L 2 HA B3L 2 5.305 2.006 -1.956 14 HN B3L 2 HN B3L 2 6.297 0.423 0.253 15 HG B3L 2 HB1 B3L 2 3.388 2.700 -0.678 16 HGA B3L 2 HB2 B3L 2 3.862 1.620 0.629 17 HD B3L 2 HG B3L 2 3.491 -0.312 -0.791 18 H3E2 B3L 2 HD13 B3L 2 1.527 0.045 0.282 19 H2E2 B3L 2 HD11 B3L 2 0.970 0.316 -1.369 20 H1E2 B3L 2 HD12 B3L 2 1.359 1.690 -0.334 21 H3E1 B3L 2 HD22 B3L 2 4.126 0.559 -2.937 22 H2E1 B3L 2 HD23 B3L 2 2.800 1.722 -2.905 23 H1E1 B3L 2 HD21 B3L 2 2.457 -0.003 -3.029 24 H ALA 3 HN ALA 3 6.945 2.552 1.766 25 HA ALA 3 HA ALA 3 8.623 4.872 1.325 26 HB1 ALA 3 HB1 ALA 3 8.412 3.322 3.891 27 HB2 ALA 3 HB2 ALA 3 7.431 4.745 3.542 28 HB3 ALA 3 HB3 ALA 3 9.186 4.885 3.635 29 HN UVR 4 HN UVR 4 8.412 1.446 1.865 30 HA UVR 4 HA UVR 4 11.164 1.143 0.871 31 HB1 UVR 4 HB1 UVR 4 11.242 -1.058 1.855 32 HB2 UVR 4 HB2 UVR 4 9.553 -0.957 2.328 33 HG1 UVR 4 HG1 UVR 4 11.450 1.081 3.373 34 HG2 UVR 4 HG2 UVR 4 11.481 -0.546 4.057 35 HD1 UVR 4 HD1 UVR 4 8.965 1.087 3.803 36 HD2 UVR 4 HD2 UVR 4 9.989 1.108 5.240 37 HE1 UVR 4 HE1 UVR 4 8.804 -1.406 4.078 38 HE2 UVR 4 HE2 UVR 4 8.028 -0.459 5.349 39 HF1 UVR 4 HF1 UVR 4 9.497 -1.138 6.940 40 HF2 UVR 4 HF2 UVR 4 10.856 -1.198 5.809 41 HY1 UVR 4 HY1 UVR 4 8.081 -2.986 7.295 42 HY2 UVR 4 HY2 UVR 4 9.356 -4.193 7.533 43 HZ1 UVR 4 HZ1 UVR 4 7.680 -4.470 5.035 44 HZ2 UVR 4 HZ2 UVR 4 6.990 -5.030 6.533 45 HZ3 UVR 4 HZ3 UVR 4 8.428 -5.581 5.718 Start of MODEL 26 1 H1 TRP 1 HN TRP 1 7.883 0.319 0.570 2 HA TRP 1 HA TRP 1 8.495 -1.023 -1.918 3 HB2 TRP 1 HB2 TRP 1 7.410 -2.981 -1.578 4 HB3 TRP 1 HB1 TRP 1 7.673 -2.638 0.124 5 HD1 TRP 1 HD1 TRP 1 5.506 -1.478 1.435 6 HE1 TRP 1 HE1 TRP 1 2.992 -1.888 1.066 7 HE3 TRP 1 HE3 TRP 1 5.699 -3.528 -3.243 8 HZ2 TRP 1 HZ2 TRP 1 1.313 -2.945 -0.944 9 HZ3 TRP 1 HZ3 TRP 1 3.594 -4.214 -4.318 10 HH2 TRP 1 HH2 TRP 1 1.447 -3.928 -3.191 11 HA B3L 2 HQ1 B3L 2 4.722 3.881 -0.460 12 HAA B3L 2 HQ2 B3L 2 4.938 2.864 0.964 13 HB B3L 2 HA B3L 2 5.143 2.019 -1.941 14 HN B3L 2 HN B3L 2 6.032 0.278 0.204 15 HG B3L 2 HB1 B3L 2 3.308 2.747 -0.526 16 HGA B3L 2 HB2 B3L 2 3.766 1.536 0.663 17 HD B3L 2 HG B3L 2 3.288 -0.234 -0.971 18 H3E2 B3L 2 HD13 B3L 2 1.272 1.706 -0.029 19 H2E2 B3L 2 HD11 B3L 2 1.430 -0.020 0.299 20 H1E2 B3L 2 HD12 B3L 2 0.739 0.528 -1.228 21 H3E1 B3L 2 HD22 B3L 2 2.129 0.325 -3.057 22 H2E1 B3L 2 HD23 B3L 2 3.762 0.990 -3.019 23 H1E1 B3L 2 HD21 B3L 2 2.375 2.040 -2.729 24 H ALA 3 HN ALA 3 7.094 2.367 1.644 25 HA ALA 3 HA ALA 3 8.735 4.659 1.082 26 HB1 ALA 3 HB1 ALA 3 7.915 5.594 2.975 27 HB2 ALA 3 HB2 ALA 3 9.113 4.537 3.724 28 HB3 ALA 3 HB3 ALA 3 7.426 4.033 3.634 29 HN UVR 4 HN UVR 4 8.827 1.960 0.378 30 HA UVR 4 HA UVR 4 11.265 0.787 1.101 31 HB1 UVR 4 HB1 UVR 4 9.269 0.931 3.080 32 HB2 UVR 4 HB2 UVR 4 10.856 0.180 3.200 33 HG1 UVR 4 HG1 UVR 4 9.484 -1.572 3.679 34 HG2 UVR 4 HG2 UVR 4 9.670 -1.744 1.928 35 HD1 UVR 4 HD1 UVR 4 7.461 -1.529 1.706 36 HD2 UVR 4 HD2 UVR 4 7.599 0.112 2.358 37 HE1 UVR 4 HE1 UVR 4 7.660 -1.271 4.653 38 HE2 UVR 4 HE2 UVR 4 6.723 -2.407 3.680 39 HF1 UVR 4 HF1 UVR 4 4.901 -1.167 3.997 40 HF2 UVR 4 HF2 UVR 4 5.693 0.194 3.191 41 HY1 UVR 4 HY1 UVR 4 5.584 2.301 5.057 42 HY2 UVR 4 HY2 UVR 4 7.224 1.720 4.721 43 HZ1 UVR 4 HZ1 UVR 4 6.319 1.385 7.566 44 HZ2 UVR 4 HZ2 UVR 4 6.707 3.011 7.079 45 HZ3 UVR 4 HZ3 UVR 4 7.734 1.604 7.103 Start of MODEL 27 1 H1 TRP 1 HN TRP 1 7.998 -0.475 0.876 2 HA TRP 1 HA TRP 1 8.408 -1.259 -1.928 3 HB2 TRP 1 HB2 TRP 1 6.973 -3.040 -1.636 4 HB3 TRP 1 HB1 TRP 1 7.662 -2.923 -0.025 5 HD1 TRP 1 HD1 TRP 1 5.964 -1.038 1.554 6 HE1 TRP 1 HE1 TRP 1 3.431 -1.337 1.887 7 HE3 TRP 1 HE3 TRP 1 4.966 -4.042 -2.460 8 HZ2 TRP 1 HZ2 TRP 1 1.291 -2.670 0.618 9 HZ3 TRP 1 HZ3 TRP 1 2.651 -4.786 -2.829 10 HH2 TRP 1 HH2 TRP 1 0.852 -4.114 -1.321 11 HA B3L 2 HQ1 B3L 2 4.868 3.938 -0.646 12 HAA B3L 2 HQ2 B3L 2 4.952 2.996 0.842 13 HB B3L 2 HA B3L 2 5.348 2.013 -1.981 14 HN B3L 2 HN B3L 2 6.288 0.438 0.255 15 HG B3L 2 HB1 B3L 2 3.412 2.733 -0.760 16 HGA B3L 2 HB2 B3L 2 3.850 1.675 0.578 17 HD B3L 2 HG B3L 2 3.524 -0.280 -0.854 18 H3E2 B3L 2 HD13 B3L 2 1.215 -0.305 -0.721 19 H2E2 B3L 2 HD11 B3L 2 1.067 1.395 -1.169 20 H1E2 B3L 2 HD12 B3L 2 1.647 0.953 0.437 21 H3E1 B3L 2 HD22 B3L 2 2.588 -0.073 -3.074 22 H2E1 B3L 2 HD23 B3L 2 4.120 0.796 -2.990 23 H1E1 B3L 2 HD21 B3L 2 2.598 1.686 -2.944 24 H ALA 3 HN ALA 3 6.917 2.561 1.771 25 HA ALA 3 HA ALA 3 8.608 4.881 1.385 26 HB1 ALA 3 HB1 ALA 3 7.965 3.306 3.861 27 HB2 ALA 3 HB2 ALA 3 7.655 5.015 3.552 28 HB3 ALA 3 HB3 ALA 3 9.308 4.446 3.776 29 HN UVR 4 HN UVR 4 8.406 1.440 1.806 30 HA UVR 4 HA UVR 4 11.158 1.190 0.799 31 HB1 UVR 4 HB1 UVR 4 11.275 -1.033 1.796 32 HB2 UVR 4 HB2 UVR 4 9.630 -0.872 2.400 33 HG1 UVR 4 HG1 UVR 4 11.700 1.118 3.210 34 HG2 UVR 4 HG2 UVR 4 11.653 -0.470 3.981 35 HD1 UVR 4 HD1 UVR 4 9.716 -0.037 5.070 36 HD2 UVR 4 HD2 UVR 4 9.071 0.945 3.753 37 HE1 UVR 4 HE1 UVR 4 9.471 2.676 5.122 38 HE2 UVR 4 HE2 UVR 4 11.148 2.483 4.609 39 HF1 UVR 4 HF1 UVR 4 11.801 1.622 6.602 40 HF2 UVR 4 HF2 UVR 4 10.270 0.770 6.853 41 HY1 UVR 4 HY1 UVR 4 9.272 1.533 8.839 42 HY2 UVR 4 HY2 UVR 4 8.223 2.731 8.063 43 HZ1 UVR 4 HZ1 UVR 4 10.326 3.375 10.205 44 HZ2 UVR 4 HZ2 UVR 4 8.602 3.519 10.410 45 HZ3 UVR 4 HZ3 UVR 4 9.672 4.492 9.439 Start of MODEL 28 1 H1 TRP 1 HN TRP 1 8.023 -0.280 0.940 2 HA TRP 1 HA TRP 1 8.340 -1.285 -1.805 3 HB2 TRP 1 HB2 TRP 1 5.783 -2.001 -0.922 4 HB3 TRP 1 HB1 TRP 1 7.183 -3.057 -1.059 5 HD1 TRP 1 HD1 TRP 1 5.186 -1.062 1.540 6 HE1 TRP 1 HE1 TRP 1 5.753 -1.972 3.878 7 HE3 TRP 1 HE3 TRP 1 8.964 -4.264 0.272 8 HZ2 TRP 1 HZ2 TRP 1 7.563 -3.804 5.035 9 HZ3 TRP 1 HZ3 TRP 1 10.061 -5.557 2.054 10 HH2 TRP 1 HH2 TRP 1 9.375 -5.330 4.385 11 HA B3L 2 HQ1 B3L 2 4.772 3.939 -0.516 12 HAA B3L 2 HQ2 B3L 2 4.946 2.914 0.908 13 HB B3L 2 HA B3L 2 5.147 2.068 -1.991 14 HN B3L 2 HN B3L 2 5.771 0.188 0.122 15 HG B3L 2 HB1 B3L 2 3.306 2.828 -0.646 16 HGA B3L 2 HB2 B3L 2 3.743 1.681 0.615 17 HD B3L 2 HG B3L 2 3.444 -0.070 -1.334 18 H3E2 B3L 2 HD13 B3L 2 1.153 -0.401 -0.607 19 H2E2 B3L 2 HD11 B3L 2 1.111 1.228 0.066 20 H1E2 B3L 2 HD12 B3L 2 2.180 0.012 0.767 21 H3E1 B3L 2 HD22 B3L 2 1.297 1.776 -2.209 22 H2E1 B3L 2 HD23 B3L 2 2.149 0.517 -3.104 23 H1E1 B3L 2 HD21 B3L 2 2.923 2.077 -2.821 24 H ALA 3 HN ALA 3 6.963 2.425 1.687 25 HA ALA 3 HA ALA 3 8.572 4.810 1.322 26 HB1 ALA 3 HB1 ALA 3 8.602 5.135 3.534 27 HB2 ALA 3 HB2 ALA 3 8.978 3.440 3.845 28 HB3 ALA 3 HB3 ALA 3 7.304 3.945 3.620 29 HN UVR 4 HN UVR 4 8.534 1.373 1.920 30 HA UVR 4 HA UVR 4 11.238 1.188 0.772 31 HB1 UVR 4 HB1 UVR 4 11.580 -0.894 1.868 32 HB2 UVR 4 HB2 UVR 4 9.889 -1.010 2.333 33 HG1 UVR 4 HG1 UVR 4 11.559 1.242 3.355 34 HG2 UVR 4 HG2 UVR 4 11.671 -0.356 4.095 35 HD1 UVR 4 HD1 UVR 4 9.107 -0.249 4.231 36 HD2 UVR 4 HD2 UVR 4 9.305 1.479 3.936 37 HE1 UVR 4 HE1 UVR 4 11.150 0.701 5.961 38 HE2 UVR 4 HE2 UVR 4 9.558 0.067 6.385 39 HF1 UVR 4 HF1 UVR 4 8.654 2.391 5.918 40 HF2 UVR 4 HF2 UVR 4 10.340 2.929 5.866 41 HY1 UVR 4 HY1 UVR 4 10.690 2.888 9.539 42 HY2 UVR 4 HY2 UVR 4 11.266 3.647 8.045 43 HZ1 UVR 4 HZ1 UVR 4 11.671 0.674 8.203 44 HZ2 UVR 4 HZ2 UVR 4 12.733 1.642 9.187 45 HZ3 UVR 4 HZ3 UVR 4 12.538 1.649 7.457 Start of MODEL 29 1 H1 TRP 1 HN TRP 1 7.956 -0.235 0.861 2 HA TRP 1 HA TRP 1 8.409 -1.216 -1.876 3 HB2 TRP 1 HB2 TRP 1 7.281 -3.097 -1.391 4 HB3 TRP 1 HB1 TRP 1 7.449 -2.631 0.294 5 HD1 TRP 1 HD1 TRP 1 5.268 -1.454 1.446 6 HE1 TRP 1 HE1 TRP 1 2.765 -1.727 0.917 7 HE3 TRP 1 HE3 TRP 1 5.640 -3.459 -3.243 8 HZ2 TRP 1 HZ2 TRP 1 1.160 -2.665 -1.206 9 HZ3 TRP 1 HZ3 TRP 1 3.572 -4.015 -4.455 10 HH2 TRP 1 HH2 TRP 1 1.379 -3.625 -3.456 11 HA B3L 2 HQ1 B3L 2 4.853 3.951 -0.619 12 HAA B3L 2 HQ2 B3L 2 4.948 2.983 0.852 13 HB B3L 2 HA B3L 2 5.280 2.030 -1.997 14 HN B3L 2 HN B3L 2 6.061 0.340 0.227 15 HG B3L 2 HB1 B3L 2 3.419 2.867 -0.637 16 HGA B3L 2 HB2 B3L 2 3.767 1.604 0.536 17 HD B3L 2 HG B3L 2 3.158 -0.104 -1.008 18 H3E2 B3L 2 HD13 B3L 2 1.232 2.201 -0.994 19 H2E2 B3L 2 HD11 B3L 2 1.264 0.803 0.080 20 H1E2 B3L 2 HD12 B3L 2 0.819 0.603 -1.614 21 H3E1 B3L 2 HD22 B3L 2 2.288 0.617 -3.310 22 H2E1 B3L 2 HD23 B3L 2 4.034 0.550 -3.068 23 H1E1 B3L 2 HD21 B3L 2 3.197 2.102 -3.034 24 H ALA 3 HN ALA 3 6.931 2.502 1.738 25 HA ALA 3 HA ALA 3 8.593 4.847 1.361 26 HB1 ALA 3 HB1 ALA 3 7.298 4.018 3.651 27 HB2 ALA 3 HB2 ALA 3 8.636 5.165 3.576 28 HB3 ALA 3 HB3 ALA 3 8.955 3.459 3.885 29 HN UVR 4 HN UVR 4 8.472 1.401 1.862 30 HA UVR 4 HA UVR 4 11.205 1.196 0.795 31 HB1 UVR 4 HB1 UVR 4 11.511 -0.885 1.905 32 HB2 UVR 4 HB2 UVR 4 9.811 -0.986 2.339 33 HG1 UVR 4 HG1 UVR 4 11.511 1.241 3.380 34 HG2 UVR 4 HG2 UVR 4 11.536 -0.350 4.145 35 HD1 UVR 4 HD1 UVR 4 8.823 0.465 3.671 36 HD2 UVR 4 HD2 UVR 4 9.685 1.726 4.554 37 HE1 UVR 4 HE1 UVR 4 9.141 0.502 6.361 38 HE2 UVR 4 HE2 UVR 4 10.526 -0.480 5.879 39 HF1 UVR 4 HF1 UVR 4 8.843 -2.063 6.167 40 HF2 UVR 4 HF2 UVR 4 8.806 -1.763 4.423 41 HY1 UVR 4 HY1 UVR 4 5.487 -0.580 6.756 42 HY2 UVR 4 HY2 UVR 4 7.023 -0.065 7.472 43 HZ1 UVR 4 HZ1 UVR 4 6.575 -3.028 6.944 44 HZ2 UVR 4 HZ2 UVR 4 6.007 -2.324 8.431 45 HZ3 UVR 4 HZ3 UVR 4 7.641 -2.465 7.844 Start of MODEL 30 1 H1 TRP 1 HN TRP 1 8.042 -0.308 0.956 2 HA TRP 1 HA TRP 1 8.319 -1.322 -1.786 3 HB2 TRP 1 HB2 TRP 1 5.746 -1.960 -0.849 4 HB3 TRP 1 HB1 TRP 1 7.108 -3.056 -1.045 5 HD1 TRP 1 HD1 TRP 1 5.314 -0.979 1.649 6 HE1 TRP 1 HE1 TRP 1 5.906 -1.957 3.954 7 HE3 TRP 1 HE3 TRP 1 8.823 -4.407 0.202 8 HZ2 TRP 1 HZ2 TRP 1 7.630 -3.920 5.020 9 HZ3 TRP 1 HZ3 TRP 1 9.896 -5.794 1.928 10 HH2 TRP 1 HH2 TRP 1 9.312 -5.554 4.287 11 HA B3L 2 HQ1 B3L 2 4.793 3.948 -0.535 12 HAA B3L 2 HQ2 B3L 2 4.950 2.927 0.893 13 HB B3L 2 HA B3L 2 5.165 2.071 -2.002 14 HN B3L 2 HN B3L 2 5.751 0.185 0.116 15 HG B3L 2 HB1 B3L 2 3.315 2.841 -0.690 16 HGA B3L 2 HB2 B3L 2 3.742 1.720 0.598 17 HD B3L 2 HG B3L 2 3.409 -0.121 -1.168 18 H3E2 B3L 2 HD13 B3L 2 1.909 0.054 0.654 19 H2E2 B3L 2 HD11 B3L 2 0.919 -0.037 -0.801 20 H1E2 B3L 2 HD12 B3L 2 1.172 1.515 -0.002 21 H3E1 B3L 2 HD22 B3L 2 1.487 1.674 -2.500 22 H2E1 B3L 2 HD23 B3L 2 2.439 0.340 -3.153 23 H1E1 B3L 2 HD21 B3L 2 3.185 1.919 -2.906 24 H ALA 3 HN ALA 3 6.947 2.435 1.700 25 HA ALA 3 HA ALA 3 8.565 4.815 1.349 26 HB1 ALA 3 HB1 ALA 3 9.298 4.185 3.769 27 HB2 ALA 3 HB2 ALA 3 7.794 3.265 3.778 28 HB3 ALA 3 HB3 ALA 3 7.760 5.007 3.509 29 HN UVR 4 HN UVR 4 8.528 1.374 1.896 30 HA UVR 4 HA UVR 4 11.226 1.213 0.737 31 HB1 UVR 4 HB1 UVR 4 11.558 -0.922 1.791 32 HB2 UVR 4 HB2 UVR 4 9.899 -0.951 2.373 33 HG1 UVR 4 HG1 UVR 4 11.709 1.256 3.230 34 HG2 UVR 4 HG2 UVR 4 11.853 -0.335 3.980 35 HD1 UVR 4 HD1 UVR 4 9.767 -0.224 4.942 36 HD2 UVR 4 HD2 UVR 4 9.154 0.907 3.734 37 HE1 UVR 4 HE1 UVR 4 9.667 2.651 5.016 38 HE2 UVR 4 HE2 UVR 4 11.334 2.096 5.184 39 HF1 UVR 4 HF1 UVR 4 10.285 2.287 7.372 40 HF2 UVR 4 HF2 UVR 4 10.632 0.590 7.006 41 HY1 UVR 4 HY1 UVR 4 6.544 1.776 6.772 42 HY2 UVR 4 HY2 UVR 4 7.502 2.003 5.300 43 HZ1 UVR 4 HZ1 UVR 4 8.113 3.607 7.831 44 HZ2 UVR 4 HZ2 UVR 4 7.070 4.228 6.581 45 HZ3 UVR 4 HZ3 UVR 4 8.771 3.863 6.503 Start of MODEL 31 1 H1 TRP 1 HN TRP 1 8.040 -0.301 0.960 2 HA TRP 1 HA TRP 1 8.315 -1.334 -1.778 3 HB2 TRP 1 HB2 TRP 1 5.740 -1.957 -0.827 4 HB3 TRP 1 HB1 TRP 1 7.093 -3.060 -1.035 5 HD1 TRP 1 HD1 TRP 1 5.336 -0.967 1.674 6 HE1 TRP 1 HE1 TRP 1 5.944 -1.947 3.975 7 HE3 TRP 1 HE3 TRP 1 8.799 -4.426 0.196 8 HZ2 TRP 1 HZ2 TRP 1 7.662 -3.925 5.025 9 HZ3 TRP 1 HZ3 TRP 1 9.879 -5.821 1.912 10 HH2 TRP 1 HH2 TRP 1 9.321 -5.575 4.276 11 HA B3L 2 HQ1 B3L 2 4.796 3.952 -0.546 12 HAA B3L 2 HQ2 B3L 2 4.942 2.930 0.883 13 HB B3L 2 HA B3L 2 5.186 2.074 -2.011 14 HN B3L 2 HN B3L 2 5.758 0.197 0.121 15 HG B3L 2 HB1 B3L 2 3.324 2.852 -0.710 16 HGA B3L 2 HB2 B3L 2 3.729 1.713 0.569 17 HD B3L 2 HG B3L 2 3.345 -0.139 -1.084 18 H3E2 B3L 2 HD13 B3L 2 1.625 0.124 0.437 19 H2E2 B3L 2 HD11 B3L 2 0.792 0.296 -1.109 20 H1E2 B3L 2 HD12 B3L 2 1.200 1.728 -0.163 21 H3E1 B3L 2 HD22 B3L 2 3.465 1.783 -2.976 22 H2E1 B3L 2 HD23 B3L 2 1.718 1.641 -2.772 23 H1E1 B3L 2 HD21 B3L 2 2.674 0.222 -3.202 24 H ALA 3 HN ALA 3 6.948 2.429 1.693 25 HA ALA 3 HA ALA 3 8.558 4.818 1.366 26 HB1 ALA 3 HB1 ALA 3 8.168 3.124 3.826 27 HB2 ALA 3 HB2 ALA 3 7.467 4.718 3.542 28 HB3 ALA 3 HB3 ALA 3 9.212 4.541 3.716 29 HN UVR 4 HN UVR 4 8.537 1.371 1.901 30 HA UVR 4 HA UVR 4 11.227 1.221 0.718 31 HB1 UVR 4 HB1 UVR 4 11.563 -0.921 1.771 32 HB2 UVR 4 HB2 UVR 4 9.918 -0.929 2.392 33 HG1 UVR 4 HG1 UVR 4 11.816 1.239 3.182 34 HG2 UVR 4 HG2 UVR 4 11.875 -0.337 3.971 35 HD1 UVR 4 HD1 UVR 4 9.158 0.443 3.865 36 HD2 UVR 4 HD2 UVR 4 10.080 1.835 4.437 37 HE1 UVR 4 HE1 UVR 4 9.489 0.616 6.371 38 HE2 UVR 4 HE2 UVR 4 11.193 0.259 6.077 39 HF1 UVR 4 HF1 UVR 4 10.775 -1.911 5.458 40 HF2 UVR 4 HF2 UVR 4 9.143 -1.544 4.883 41 HY1 UVR 4 HY1 UVR 4 7.232 -1.917 7.451 42 HY2 UVR 4 HY2 UVR 4 7.782 -0.315 6.929 43 HZ1 UVR 4 HZ1 UVR 4 8.839 0.065 9.138 44 HZ2 UVR 4 HZ2 UVR 4 8.479 -1.556 9.664 45 HZ3 UVR 4 HZ3 UVR 4 7.386 -0.228 9.391 Start of MODEL 32 1 H1 TRP 1 HN TRP 1 7.917 -0.636 0.813 2 HA TRP 1 HA TRP 1 8.481 -1.283 -1.995 3 HB2 TRP 1 HB2 TRP 1 5.881 -2.127 -1.453 4 HB3 TRP 1 HB1 TRP 1 7.311 -3.148 -1.516 5 HD1 TRP 1 HD1 TRP 1 5.039 -1.352 1.021 6 HE1 TRP 1 HE1 TRP 1 5.327 -2.492 3.310 7 HE3 TRP 1 HE3 TRP 1 8.862 -4.546 -0.133 8 HZ2 TRP 1 HZ2 TRP 1 6.957 -4.482 4.473 9 HZ3 TRP 1 HZ3 TRP 1 9.728 -6.033 1.625 10 HH2 TRP 1 HH2 TRP 1 8.794 -6.001 3.880 11 HA B3L 2 HQ1 B3L 2 5.061 3.825 -0.119 12 HAA B3L 2 HQ2 B3L 2 4.533 2.518 0.934 13 HB B3L 2 HA B3L 2 5.766 2.313 -1.784 14 HN B3L 2 HN B3L 2 5.849 0.009 -0.050 15 HG B3L 2 HB1 B3L 2 3.589 2.906 -1.079 16 HGA B3L 2 HB2 B3L 2 3.524 1.534 0.020 17 HD B3L 2 HG B3L 2 3.503 -0.010 -1.844 18 H3E2 B3L 2 HD13 B3L 2 1.331 0.502 -1.313 19 H2E2 B3L 2 HD11 B3L 2 1.376 0.972 -3.012 20 H1E2 B3L 2 HD12 B3L 2 1.507 2.201 -1.754 21 H3E1 B3L 2 HD22 B3L 2 3.107 1.229 -4.154 22 H2E1 B3L 2 HD23 B3L 2 4.721 0.798 -3.590 23 H1E1 B3L 2 HD21 B3L 2 4.127 2.447 -3.389 24 H ALA 3 HN ALA 3 7.679 3.982 -0.185 25 HA ALA 3 HA ALA 3 9.097 5.059 1.327 26 HB1 ALA 3 HB1 ALA 3 8.801 5.051 3.635 27 HB2 ALA 3 HB2 ALA 3 7.921 3.523 3.618 28 HB3 ALA 3 HB3 ALA 3 7.147 4.992 3.024 29 HN UVR 4 HN UVR 4 8.201 1.710 1.265 30 HA UVR 4 HA UVR 4 11.035 1.019 1.117 31 HB1 UVR 4 HB1 UVR 4 10.633 -1.121 2.230 32 HB2 UVR 4 HB2 UVR 4 8.940 -0.704 2.455 33 HG1 UVR 4 HG1 UVR 4 10.984 1.128 3.577 34 HG2 UVR 4 HG2 UVR 4 10.708 -0.417 4.384 35 HD1 UVR 4 HD1 UVR 4 8.167 0.352 4.050 36 HD2 UVR 4 HD2 UVR 4 8.936 1.938 4.131 37 HE1 UVR 4 HE1 UVR 4 9.420 1.737 6.321 38 HE2 UVR 4 HE2 UVR 4 9.830 0.027 6.174 39 HF1 UVR 4 HF1 UVR 4 7.873 0.268 7.578 40 HF2 UVR 4 HF2 UVR 4 7.411 -0.504 6.053 41 HY1 UVR 4 HY1 UVR 4 4.829 2.072 5.571 42 HY2 UVR 4 HY2 UVR 4 4.836 0.775 6.778 43 HZ1 UVR 4 HZ1 UVR 4 6.082 0.255 4.050 44 HZ2 UVR 4 HZ2 UVR 4 4.374 0.007 4.282 45 HZ3 UVR 4 HZ3 UVR 4 5.711 -0.813 5.041 Start of MODEL 33 1 H1 TRP 1 HN TRP 1 7.885 -0.667 0.763 2 HA TRP 1 HA TRP 1 8.540 -1.213 -2.048 3 HB2 TRP 1 HB2 TRP 1 7.337 -3.103 -1.870 4 HB3 TRP 1 HB1 TRP 1 7.283 -2.815 -0.137 5 HD1 TRP 1 HD1 TRP 1 5.007 -1.582 0.800 6 HE1 TRP 1 HE1 TRP 1 2.592 -1.703 -0.084 7 HE3 TRP 1 HE3 TRP 1 5.954 -3.312 -3.917 8 HZ2 TRP 1 HZ2 TRP 1 1.265 -2.436 -2.465 9 HZ3 TRP 1 HZ3 TRP 1 4.056 -3.698 -5.434 10 HH2 TRP 1 HH2 TRP 1 1.760 -3.269 -4.722 11 HA B3L 2 HQ1 B3L 2 5.076 3.826 -0.152 12 HAA B3L 2 HQ2 B3L 2 4.539 2.534 0.916 13 HB B3L 2 HA B3L 2 5.826 2.291 -1.773 14 HN B3L 2 HN B3L 2 6.048 0.083 0.049 15 HG B3L 2 HB1 B3L 2 3.623 2.876 -1.055 16 HGA B3L 2 HB2 B3L 2 3.562 1.457 -0.016 17 HD B3L 2 HG B3L 2 3.766 0.036 -2.060 18 H3E2 B3L 2 HD13 B3L 2 1.423 1.924 -1.887 19 H2E2 B3L 2 HD11 B3L 2 1.612 0.391 -1.038 20 H1E2 B3L 2 HD12 B3L 2 1.438 0.412 -2.793 21 H3E1 B3L 2 HD22 B3L 2 4.581 2.300 -3.310 22 H2E1 B3L 2 HD23 B3L 2 2.889 2.232 -3.802 23 H1E1 B3L 2 HD21 B3L 2 3.960 0.871 -4.136 24 H ALA 3 HN ALA 3 7.696 3.988 -0.177 25 HA ALA 3 HA ALA 3 9.112 5.071 1.343 26 HB1 ALA 3 HB1 ALA 3 8.043 3.536 3.664 27 HB2 ALA 3 HB2 ALA 3 7.105 4.894 3.043 28 HB3 ALA 3 HB3 ALA 3 8.757 5.149 3.609 29 HN UVR 4 HN UVR 4 8.171 1.725 1.308 30 HA UVR 4 HA UVR 4 11.001 0.992 1.175 31 HB1 UVR 4 HB1 UVR 4 10.613 -1.076 2.325 32 HB2 UVR 4 HB2 UVR 4 8.876 -0.799 2.348 33 HG1 UVR 4 HG1 UVR 4 10.678 1.142 3.708 34 HG2 UVR 4 HG2 UVR 4 10.303 -0.397 4.486 35 HD1 UVR 4 HD1 UVR 4 7.930 0.869 3.405 36 HD2 UVR 4 HD2 UVR 4 8.768 1.917 4.553 37 HE1 UVR 4 HE1 UVR 4 8.759 0.097 6.205 38 HE2 UVR 4 HE2 UVR 4 7.887 -0.924 5.060 39 HF1 UVR 4 HF1 UVR 4 5.967 0.476 5.138 40 HF2 UVR 4 HF2 UVR 4 6.846 1.741 6.007 41 HY1 UVR 4 HY1 UVR 4 4.794 -0.573 8.517 42 HY2 UVR 4 HY2 UVR 4 4.363 -0.663 6.800 43 HZ1 UVR 4 HZ1 UVR 4 4.594 2.005 6.917 44 HZ2 UVR 4 HZ2 UVR 4 4.261 1.771 8.610 45 HZ3 UVR 4 HZ3 UVR 4 3.265 1.379 7.236 Start of MODEL 34 1 H1 TRP 1 HN TRP 1 8.013 -0.308 0.926 2 HA TRP 1 HA TRP 1 8.370 -1.234 -1.843 3 HB2 TRP 1 HB2 TRP 1 5.831 -2.043 -1.036 4 HB3 TRP 1 HB1 TRP 1 7.266 -3.056 -1.131 5 HD1 TRP 1 HD1 TRP 1 5.071 -1.200 1.397 6 HE1 TRP 1 HE1 TRP 1 5.597 -2.092 3.754 7 HE3 TRP 1 HE3 TRP 1 9.091 -4.149 0.271 8 HZ2 TRP 1 HZ2 TRP 1 7.469 -3.817 4.974 9 HZ3 TRP 1 HZ3 TRP 1 10.193 -5.387 2.089 10 HH2 TRP 1 HH2 TRP 1 9.398 -5.223 4.392 11 HA B3L 2 HQ1 B3L 2 4.729 3.919 -0.471 12 HAA B3L 2 HQ2 B3L 2 4.944 2.886 0.942 13 HB B3L 2 HA B3L 2 5.125 2.065 -1.968 14 HN B3L 2 HN B3L 2 5.795 0.179 0.126 15 HG B3L 2 HB1 B3L 2 3.283 2.791 -0.606 16 HGA B3L 2 HB2 B3L 2 3.744 1.639 0.642 17 HD B3L 2 HG B3L 2 3.306 -0.209 -0.933 18 H3E2 B3L 2 HD13 B3L 2 0.791 1.317 -1.047 19 H2E2 B3L 2 HD11 B3L 2 1.529 1.172 0.548 20 H1E2 B3L 2 HD12 B3L 2 1.126 -0.277 -0.373 21 H3E1 B3L 2 HD22 B3L 2 1.768 0.720 -2.922 22 H2E1 B3L 2 HD23 B3L 2 3.499 0.428 -3.093 23 H1E1 B3L 2 HD21 B3L 2 2.907 2.060 -2.780 24 H ALA 3 HN ALA 3 6.991 2.415 1.673 25 HA ALA 3 HA ALA 3 8.587 4.802 1.268 26 HB1 ALA 3 HB1 ALA 3 9.057 3.553 3.817 27 HB2 ALA 3 HB2 ALA 3 7.347 3.931 3.611 28 HB3 ALA 3 HB3 ALA 3 8.556 5.205 3.461 29 HN UVR 4 HN UVR 4 8.534 1.382 1.955 30 HA UVR 4 HA UVR 4 11.247 1.146 0.839 31 HB1 UVR 4 HB1 UVR 4 11.539 -0.913 1.956 32 HB2 UVR 4 HB2 UVR 4 9.822 -1.066 2.299 33 HG1 UVR 4 HG1 UVR 4 11.437 1.152 3.493 34 HG2 UVR 4 HG2 UVR 4 11.409 -0.457 4.219 35 HD1 UVR 4 HD1 UVR 4 8.805 -0.161 3.984 36 HD2 UVR 4 HD2 UVR 4 9.222 1.552 3.968 37 HE1 UVR 4 HE1 UVR 4 10.602 1.026 6.075 38 HE2 UVR 4 HE2 UVR 4 9.667 -0.469 6.138 39 HF1 UVR 4 HF1 UVR 4 7.603 1.070 5.942 40 HF2 UVR 4 HF2 UVR 4 8.715 2.363 6.415 41 HY1 UVR 4 HY1 UVR 4 7.392 -0.473 9.219 42 HY2 UVR 4 HY2 UVR 4 6.754 -0.448 7.567 43 HZ1 UVR 4 HZ1 UVR 4 5.184 0.754 9.169 44 HZ2 UVR 4 HZ2 UVR 4 5.867 1.951 8.104 45 HZ3 UVR 4 HZ3 UVR 4 6.262 1.614 9.767 Start of MODEL 35 1 H1 TRP 1 HN TRP 1 7.994 -0.445 0.879 2 HA TRP 1 HA TRP 1 8.406 -1.255 -1.917 3 HB2 TRP 1 HB2 TRP 1 7.020 -3.055 -1.605 4 HB3 TRP 1 HB1 TRP 1 7.641 -2.887 0.029 5 HD1 TRP 1 HD1 TRP 1 5.871 -1.076 1.549 6 HE1 TRP 1 HE1 TRP 1 3.325 -1.374 1.767 7 HE3 TRP 1 HE3 TRP 1 5.040 -3.993 -2.567 8 HZ2 TRP 1 HZ2 TRP 1 1.240 -2.674 0.380 9 HZ3 TRP 1 HZ3 TRP 1 2.740 -4.723 -3.049 10 HH2 TRP 1 HH2 TRP 1 0.881 -4.076 -1.605 11 HA B3L 2 HQ1 B3L 2 4.878 3.945 -0.653 12 HAA B3L 2 HQ2 B3L 2 4.955 3.003 0.834 13 HB B3L 2 HA B3L 2 5.345 2.014 -1.989 14 HN B3L 2 HN B3L 2 6.251 0.425 0.254 15 HG B3L 2 HB1 B3L 2 3.418 2.766 -0.759 16 HGA B3L 2 HB2 B3L 2 3.834 1.685 0.565 17 HD B3L 2 HG B3L 2 3.459 -0.247 -0.866 18 H3E2 B3L 2 HD13 B3L 2 1.052 1.466 -1.281 19 H2E2 B3L 2 HD11 B3L 2 1.589 1.099 0.359 20 H1E2 B3L 2 HD12 B3L 2 1.164 -0.210 -0.745 21 H3E1 B3L 2 HD22 B3L 2 3.936 0.226 -3.039 22 H2E1 B3L 2 HD23 B3L 2 3.247 1.847 -2.955 23 H1E1 B3L 2 HD21 B3L 2 2.187 0.445 -3.094 24 H ALA 3 HN ALA 3 6.914 2.554 1.767 25 HA ALA 3 HA ALA 3 8.603 4.877 1.392 26 HB1 ALA 3 HB1 ALA 3 7.640 4.995 3.557 27 HB2 ALA 3 HB2 ALA 3 9.297 4.437 3.784 28 HB3 ALA 3 HB3 ALA 3 7.962 3.287 3.860 29 HN UVR 4 HN UVR 4 8.419 1.433 1.817 30 HA UVR 4 HA UVR 4 11.162 1.201 0.785 31 HB1 UVR 4 HB1 UVR 4 11.399 -0.937 1.833 32 HB2 UVR 4 HB2 UVR 4 9.707 -0.959 2.309 33 HG1 UVR 4 HG1 UVR 4 11.517 1.189 3.323 34 HG2 UVR 4 HG2 UVR 4 11.530 -0.413 4.063 35 HD1 UVR 4 HD1 UVR 4 8.855 0.113 3.911 36 HD2 UVR 4 HD2 UVR 4 9.525 1.716 4.220 37 HE1 UVR 4 HE1 UVR 4 10.812 0.704 6.126 38 HE2 UVR 4 HE2 UVR 4 9.875 -0.771 5.881 39 HF1 UVR 4 HF1 UVR 4 7.916 0.186 6.626 40 HF2 UVR 4 HF2 UVR 4 8.433 1.823 6.200 41 HY1 UVR 4 HY1 UVR 4 7.328 0.573 8.866 42 HY2 UVR 4 HY2 UVR 4 8.412 1.427 9.978 43 HZ1 UVR 4 HZ1 UVR 4 9.649 -0.607 10.438 44 HZ2 UVR 4 HZ2 UVR 4 9.009 -1.444 9.051 45 HZ3 UVR 4 HZ3 UVR 4 8.220 -1.060 10.555 Start of MODEL 36 1 H1 TRP 1 HN TRP 1 7.992 -0.404 0.883 2 HA TRP 1 HA TRP 1 8.409 -1.235 -1.909 3 HB2 TRP 1 HB2 TRP 1 6.059 -2.397 -1.321 4 HB3 TRP 1 HB1 TRP 1 7.608 -3.172 -1.012 5 HD1 TRP 1 HD1 TRP 1 5.066 -0.967 0.927 6 HE1 TRP 1 HE1 TRP 1 5.056 -1.751 3.381 7 HE3 TRP 1 HE3 TRP 1 8.719 -4.532 0.656 8 HZ2 TRP 1 HZ2 TRP 1 6.416 -3.633 4.986 9 HZ3 TRP 1 HZ3 TRP 1 9.305 -5.779 2.694 10 HH2 TRP 1 HH2 TRP 1 8.177 -5.337 4.814 11 HA B3L 2 HQ1 B3L 2 4.810 3.929 -0.581 12 HAA B3L 2 HQ2 B3L 2 4.950 2.954 0.884 13 HB B3L 2 HA B3L 2 5.290 2.025 -1.970 14 HN B3L 2 HN B3L 2 6.130 0.360 0.238 15 HG B3L 2 HB1 B3L 2 3.218 1.923 -1.393 16 HGA B3L 2 HB2 B3L 2 3.613 2.679 0.129 17 HD B3L 2 HG B3L 2 4.109 0.341 0.975 18 H3E2 B3L 2 HD13 B3L 2 1.503 -0.112 1.013 19 H2E2 B3L 2 HD11 B3L 2 1.461 1.534 0.379 20 H1E2 B3L 2 HD12 B3L 2 2.232 1.206 1.932 21 H3E1 B3L 2 HD22 B3L 2 3.937 -0.435 -1.561 22 H2E1 B3L 2 HD23 B3L 2 2.251 -0.666 -1.097 23 H1E1 B3L 2 HD21 B3L 2 3.530 -1.504 -0.218 24 H ALA 3 HN ALA 3 6.948 2.508 1.737 25 HA ALA 3 HA ALA 3 8.603 4.854 1.335 26 HB1 ALA 3 HB1 ALA 3 9.315 4.037 3.799 27 HB2 ALA 3 HB2 ALA 3 7.633 3.510 3.769 28 HB3 ALA 3 HB3 ALA 3 8.029 5.206 3.498 29 HN UVR 4 HN UVR 4 8.455 1.418 1.885 30 HA UVR 4 HA UVR 4 11.195 1.157 0.843 31 HB1 UVR 4 HB1 UVR 4 11.432 -0.920 1.942 32 HB2 UVR 4 HB2 UVR 4 9.707 -1.044 2.259 33 HG1 UVR 4 HG1 UVR 4 11.361 1.127 3.493 34 HG2 UVR 4 HG2 UVR 4 11.257 -0.481 4.212 35 HD1 UVR 4 HD1 UVR 4 8.648 -0.007 3.819 36 HD2 UVR 4 HD2 UVR 4 9.217 1.651 4.022 37 HE1 UVR 4 HE1 UVR 4 9.176 1.341 6.222 38 HE2 UVR 4 HE2 UVR 4 10.475 0.162 6.037 39 HF1 UVR 4 HF1 UVR 4 8.811 -1.022 7.176 40 HF2 UVR 4 HF2 UVR 4 8.593 -1.513 5.489 41 HY1 UVR 4 HY1 UVR 4 5.689 1.117 7.162 42 HY2 UVR 4 HY2 UVR 4 7.229 1.895 6.758 43 HZ1 UVR 4 HZ1 UVR 4 6.504 0.436 9.251 44 HZ2 UVR 4 HZ2 UVR 4 7.880 1.473 8.995 45 HZ3 UVR 4 HZ3 UVR 4 7.727 -0.235 8.690