*HEADER HYDROLASE INHIBITOR 13-JAN-09 SMS20065 *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-LEU-BALA-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 39 *AUTHOR J.M.BEIERLE assign (resid 3 and name HN ) (resid 2 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HB# ) (resid 1 and name HA ) 2.7 1.1 0.0 assign (resid 1 and name HB# ) (resid 1 and name HA ) 2.7 1.1 0.0 assign (resid 3 and name HQ# ) (resid 3 and name HA ) 2.7 1.1 0.0 assign (resid 3 and name HQ# ) (resid 4 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HD1 ) (resid 1 and name HE1 ) 2.7 1.1 0.0 assign (resid 3 and name HB# ) (resid 3 and name HA ) 2.7 1.1 0.0 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.7 1.1 0.0 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.7 1.1 0.0 assign (resid 1 and name HB# ) (resid 2 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HA ) (resid 1 and name XXX ) 2.7 1.1 0.0 assign (resid 1 and name HN ) (resid 2 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HB# ) (resid 2 and name HN ) 2.7 1.1 0.0 assign (resid 2 and name HA ) (resid 2 and name HB# ) 2.7 1.1 0.0 assign (resid 1 and name HA ) (resid 1 and name XXX ) 2.7 1.1 0.0 assign (resid 3 and name HA ) (resid 3 and name HN ) 2.7 1.1 0.0 assign (resid 4 and name HN ) (resid 4 and name HB# ) 2.7 1.1 0.0 assign (resid 4 and name HF# ) (resid 4 and name HE# ) 2.7 1.1 0.0 assign (resid 2 and name HA ) (resid 2 and name HG ) 2.7 1.1 0.0 assign (resid 2 and name HA ) (resid 2 and name HN ) 2.7 1.1 0.0 assign (resid 4 and name HA ) (resid 4 and name HN ) 2.7 1.1 0.0 assign (resid 3 and name HQ# ) (resid 3 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HA ) (resid 1 and name HN ) 2.7 1.1 0.0 assign (resid 1 and name HB# ) (resid 1 and name HE3 ) 2.7 1.1 0.0 assign (resid 2 and name HB# ) (resid 3 and name HN ) 2.7 1.1 0.0 assign (resid 2 and name HD# ) (resid 2 and name HA ) 3.5 1.9 0.0 assign (resid 1 and name HB# ) (resid 1 and name HE3 ) 3.5 1.9 0.0 assign (resid 1 and name HB# ) (resid 1 and name HD1 ) 3.5 1.9 0.0 assign (resid 1 and name HB# ) (resid 1 and name HN ) 3.5 1.9 0.0 assign (resid 1 and name HN ) (resid 4 and name HN ) 3.5 1.9 0.0 assign (resid 2 and name HN ) (resid 2 and name HG ) 3.5 1.9 0.0 assign (resid 4 and name HN ) (resid 4 and name HB# ) 3.5 1.9 0.0 assign (resid 3 and name HN ) (resid 1 and name HN ) 3.5 1.9 0.0 assign (resid 4 and name HA ) (resid 4 and name HG# ) 3.5 1.9 0.0 assign (resid 1 and name HZ2 ) (resid 1 and name HE1 ) 3.5 1.9 0.0 assign (resid 2 and name HN ) (resid 2 and name HB# ) 3.5 1.9 0.0 assign (resid 1 and name HB# ) (resid 1 and name HN ) 3.5 1.9 0.0 assign (resid 4 and name HN ) (resid 4 and name HG# ) 3.5 1.9 0.0 assign (resid 2 and name HD# ) (resid 2 and name HG ) 3.5 1.9 0.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.5 1.9 0.0 assign (resid 4 and name HA ) (resid 1 and name HN ) 3.5 1.9 0.0 assign (resid 2 and name HD# ) (resid 2 and name HA ) 3.5 1.9 0.0 assign (resid 1 and name HN ) (resid 4 and name HB# ) 3.5 1.9 0.0 assign (resid 3 and name HB# ) (resid 3 and name HN ) 3.5 1.9 0.0 assign (resid 1 and name HA ) (resid 2 and name HN ) 3.5 1.9 0.0 assign (resid 4 and name CZ# ) (resid 4 and name HY# ) 4.5 2.9 0.0 assign (resid 3 and name HN ) (resid 4 and name HN ) 4.5 2.9 0.0 assign (resid 4 and name HN ) (resid 4 and name HG# ) 4.5 2.9 0.0 assign (resid 1 and name HN ) (resid 4 and name HB# ) 4.5 2.9 0.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TRP 1 HN TRP 1 8.111 -0.030 0.632 2 HA TRP 1 HA TRP 1 8.140 1.132 -2.024 3 HB2 TRP 1 HB2 TRP 1 6.782 -1.177 -1.235 4 HB3 TRP 1 HB1 TRP 1 5.591 0.093 -1.567 5 HD1 TRP 1 HD1 TRP 1 7.930 -2.181 -3.240 6 HE1 TRP 1 HE1 TRP 1 7.904 -1.792 -5.801 7 HE3 TRP 1 HE3 TRP 1 5.578 2.205 -3.198 8 HZ2 TRP 1 HZ2 TRP 1 6.979 0.257 -7.564 9 HZ3 TRP 1 HZ3 TRP 1 5.140 3.401 -5.326 10 HH2 TRP 1 HH2 TRP 1 5.848 2.443 -7.464 11 H LEU 2 HN LEU 2 6.058 0.790 0.816 12 HA LEU 2 HA LEU 2 5.101 3.481 0.665 13 HB2 LEU 2 HB2 LEU 2 4.807 1.313 2.727 14 HB3 LEU 2 HB1 LEU 2 4.165 2.928 2.957 15 HG LEU 2 HG LEU 2 3.380 1.483 0.479 16 HD11 LEU 2 HD11 LEU 2 3.221 -0.164 2.377 17 HD12 LEU 2 HD12 LEU 2 1.708 0.188 1.541 18 HD13 LEU 2 HD13 LEU 2 2.039 0.919 3.111 19 HD21 LEU 2 HD21 LEU 2 2.640 3.770 0.881 20 HD22 LEU 2 HD22 LEU 2 1.920 3.278 2.414 21 HD23 LEU 2 HD23 LEU 2 1.275 2.655 0.896 22 HG1 B3A 3 HB1 B3A 3 9.258 2.895 5.739 23 HG2 B3A 3 HB2 B3A 3 8.161 1.547 5.410 24 HG3 B3A 3 HB3 B3A 3 7.515 3.147 5.748 25 HB B3A 3 HA B3A 3 8.512 3.995 3.748 26 H B3A 3 HN B3A 3 6.749 1.745 3.253 27 HA1 B3A 3 HQ1 B3A 3 9.468 1.168 4.253 28 HA2 B3A 3 HQ2 B3A 3 10.424 2.651 4.313 29 HN UVR 4 HN UVR 4 9.091 0.163 2.317 30 HA UVR 4 HA UVR 4 11.552 0.417 0.816 31 HB1 UVR 4 HB1 UVR 4 10.030 -1.859 1.857 32 HB2 UVR 4 HB2 UVR 4 11.735 -1.749 1.450 33 HG1 UVR 4 HG1 UVR 4 11.061 -1.968 -0.965 34 HG2 UVR 4 HG2 UVR 4 9.439 -2.353 -0.387 35 HD1 UVR 4 HD1 UVR 4 10.134 -4.477 -0.329 36 HD2 UVR 4 HD2 UVR 4 11.029 -4.013 1.119 37 HE1 UVR 4 HE1 UVR 4 12.273 -3.560 -1.551 38 HE2 UVR 4 HE2 UVR 4 12.239 -5.195 -0.891 39 HF1 UVR 4 HF1 UVR 4 13.165 -4.009 1.263 40 HF2 UVR 4 HF2 UVR 4 13.673 -2.774 0.102 41 HY1 UVR 4 HY1 UVR 4 15.181 -6.540 0.699 42 HY2 UVR 4 HY2 UVR 4 14.949 -5.227 1.865 43 HZ1 UVR 4 HZ1 UVR 4 17.108 -4.248 1.273 44 HZ2 UVR 4 HZ2 UVR 4 17.285 -5.250 -0.142 45 HZ3 UVR 4 HZ3 UVR 4 17.420 -5.695 1.537 Start of MODEL 2 1 H1 TRP 1 HN TRP 1 8.110 -0.036 0.629 2 HA TRP 1 HA TRP 1 8.137 1.125 -2.028 3 HB2 TRP 1 HB2 TRP 1 6.779 -1.183 -1.238 4 HB3 TRP 1 HB1 TRP 1 5.587 0.088 -1.562 5 HD1 TRP 1 HD1 TRP 1 5.211 0.713 -3.967 6 HE1 TRP 1 HE1 TRP 1 6.201 0.006 -6.255 7 HE3 TRP 1 HE3 TRP 1 9.205 -1.692 -2.222 8 HZ2 TRP 1 HZ2 TRP 1 8.513 -1.414 -7.149 9 HZ3 TRP 1 HZ3 TRP 1 10.828 -2.711 -3.798 10 HH2 TRP 1 HH2 TRP 1 10.488 -2.554 -6.217 11 H LEU 2 HN LEU 2 6.062 0.790 0.819 12 HA LEU 2 HA LEU 2 5.109 3.483 0.663 13 HB2 LEU 2 HB2 LEU 2 4.804 1.308 2.713 14 HB3 LEU 2 HB1 LEU 2 4.185 2.929 2.967 15 HG LEU 2 HG LEU 2 3.051 2.390 0.584 16 HD11 LEU 2 HD11 LEU 2 2.603 -0.231 1.852 17 HD12 LEU 2 HD12 LEU 2 4.164 -0.011 1.062 18 HD13 LEU 2 HD13 LEU 2 2.674 0.212 0.146 19 HD21 LEU 2 HD21 LEU 2 2.163 1.948 3.397 20 HD22 LEU 2 HD22 LEU 2 1.094 1.493 2.070 21 HD23 LEU 2 HD23 LEU 2 1.642 3.162 2.227 22 HG1 B3A 3 HB1 B3A 3 7.511 3.142 5.755 23 HG2 B3A 3 HB2 B3A 3 9.252 2.884 5.748 24 HG3 B3A 3 HB3 B3A 3 8.154 1.539 5.412 25 HB B3A 3 HA B3A 3 8.512 3.992 3.760 26 H B3A 3 HN B3A 3 6.745 1.749 3.259 27 HA1 B3A 3 HQ1 B3A 3 9.465 1.164 4.258 28 HA2 B3A 3 HQ2 B3A 3 10.420 2.646 4.323 29 HN UVR 4 HN UVR 4 9.087 0.168 2.315 30 HA UVR 4 HA UVR 4 11.549 0.425 0.813 31 HB1 UVR 4 HB1 UVR 4 10.710 -2.011 0.106 32 HB2 UVR 4 HB2 UVR 4 9.897 -1.895 1.661 33 HG1 UVR 4 HG1 UVR 4 11.831 -1.995 2.840 34 HG2 UVR 4 HG2 UVR 4 12.770 -1.187 1.583 35 HD1 UVR 4 HD1 UVR 4 13.598 -3.309 1.383 36 HD2 UVR 4 HD2 UVR 4 12.249 -3.404 0.250 37 HE1 UVR 4 HE1 UVR 4 11.563 -4.043 3.033 38 HE2 UVR 4 HE2 UVR 4 12.693 -5.165 2.273 39 HF1 UVR 4 HF1 UVR 4 11.161 -5.868 0.713 40 HF2 UVR 4 HF2 UVR 4 10.263 -4.344 0.754 41 HY1 UVR 4 HY1 UVR 4 8.040 -5.108 3.375 42 HY2 UVR 4 HY2 UVR 4 9.141 -3.774 2.990 43 HZ1 UVR 4 HZ1 UVR 4 10.285 -4.085 5.017 44 HZ2 UVR 4 HZ2 UVR 4 10.243 -5.823 4.916 45 HZ3 UVR 4 HZ3 UVR 4 9.027 -4.735 5.523 Start of MODEL 3 1 H1 TRP 1 HN TRP 1 8.108 0.026 0.648 2 HA TRP 1 HA TRP 1 8.176 1.185 -2.006 3 HB2 TRP 1 HB2 TRP 1 6.824 -1.154 -1.288 4 HB3 TRP 1 HB1 TRP 1 5.629 0.109 -1.633 5 HD1 TRP 1 HD1 TRP 1 8.046 -2.109 -3.276 6 HE1 TRP 1 HE1 TRP 1 8.081 -1.681 -5.830 7 HE3 TRP 1 HE3 TRP 1 5.626 2.241 -3.231 8 HZ2 TRP 1 HZ2 TRP 1 7.173 0.381 -7.587 9 HZ3 TRP 1 HZ3 TRP 1 5.227 3.462 -5.352 10 HH2 TRP 1 HH2 TRP 1 6.007 2.547 -7.486 11 H LEU 2 HN LEU 2 6.080 0.781 0.816 12 HA LEU 2 HA LEU 2 5.071 3.455 0.681 13 HB2 LEU 2 HB2 LEU 2 4.663 1.102 2.420 14 HB3 LEU 2 HB1 LEU 2 4.440 2.667 3.177 15 HG LEU 2 HG LEU 2 3.023 1.946 0.625 16 HD11 LEU 2 HD11 LEU 2 1.369 0.833 1.693 17 HD12 LEU 2 HD12 LEU 2 1.580 1.733 3.196 18 HD13 LEU 2 HD13 LEU 2 2.685 0.418 2.792 19 HD21 LEU 2 HD21 LEU 2 2.945 4.135 2.610 20 HD22 LEU 2 HD22 LEU 2 1.394 3.589 1.972 21 HD23 LEU 2 HD23 LEU 2 2.647 4.164 0.872 22 HG1 B3A 3 HB1 B3A 3 8.190 1.581 5.412 23 HG2 B3A 3 HB2 B3A 3 7.544 3.186 5.736 24 HG3 B3A 3 HB3 B3A 3 9.287 2.937 5.711 25 HB B3A 3 HA B3A 3 8.514 4.009 3.715 26 H B3A 3 HN B3A 3 6.766 1.742 3.253 27 HA1 B3A 3 HQ1 B3A 3 9.495 1.199 4.250 28 HA2 B3A 3 HQ2 B3A 3 10.440 2.689 4.272 29 HN UVR 4 HN UVR 4 9.113 0.147 2.356 30 HA UVR 4 HA UVR 4 11.556 0.369 0.825 31 HB1 UVR 4 HB1 UVR 4 11.148 -1.756 2.062 32 HB2 UVR 4 HB2 UVR 4 11.319 -1.980 0.327 33 HG1 UVR 4 HG1 UVR 4 9.065 -2.442 0.034 34 HG2 UVR 4 HG2 UVR 4 8.611 -1.684 1.562 35 HD1 UVR 4 HD1 UVR 4 9.951 -3.523 2.698 36 HD2 UVR 4 HD2 UVR 4 9.971 -4.330 1.128 37 HE1 UVR 4 HE1 UVR 4 7.349 -3.790 1.317 38 HE2 UVR 4 HE2 UVR 4 7.744 -3.933 3.031 39 HF1 UVR 4 HF1 UVR 4 8.752 -6.029 1.172 40 HF2 UVR 4 HF2 UVR 4 7.039 -6.044 1.614 41 HY1 UVR 4 HY1 UVR 4 8.317 -8.459 3.481 42 HY2 UVR 4 HY2 UVR 4 6.742 -7.699 3.194 43 HZ1 UVR 4 HZ1 UVR 4 8.218 -7.046 5.769 44 HZ2 UVR 4 HZ2 UVR 4 7.222 -8.473 5.695 45 HZ3 UVR 4 HZ3 UVR 4 6.754 -6.804 5.528 Start of MODEL 4 1 H1 TRP 1 HN TRP 1 8.121 0.008 0.656 2 HA TRP 1 HA TRP 1 8.162 1.167 -1.999 3 HB2 TRP 1 HB2 TRP 1 6.794 -1.149 -1.246 4 HB3 TRP 1 HB1 TRP 1 5.606 0.129 -1.564 5 HD1 TRP 1 HD1 TRP 1 7.948 -2.126 -3.260 6 HE1 TRP 1 HE1 TRP 1 7.930 -1.702 -5.816 7 HE3 TRP 1 HE3 TRP 1 5.603 2.262 -3.165 8 HZ2 TRP 1 HZ2 TRP 1 7.015 0.373 -7.554 9 HZ3 TRP 1 HZ3 TRP 1 5.173 3.489 -5.277 10 HH2 TRP 1 HH2 TRP 1 5.885 2.558 -7.428 11 H LEU 2 HN LEU 2 6.007 0.789 0.786 12 HA LEU 2 HA LEU 2 5.067 3.479 0.672 13 HB2 LEU 2 HB2 LEU 2 4.847 1.711 3.076 14 HB3 LEU 2 HB1 LEU 2 3.761 2.982 2.552 15 HG LEU 2 HG LEU 2 3.536 1.264 0.466 16 HD11 LEU 2 HD11 LEU 2 3.369 -0.701 2.641 17 HD12 LEU 2 HD12 LEU 2 5.006 -0.243 2.169 18 HD13 LEU 2 HD13 LEU 2 3.891 -0.895 0.968 19 HD21 LEU 2 HD21 LEU 2 1.902 0.855 2.946 20 HD22 LEU 2 HD22 LEU 2 1.390 0.824 1.258 21 HD23 LEU 2 HD23 LEU 2 1.808 2.357 2.025 22 HG1 B3A 3 HB1 B3A 3 8.185 1.574 5.395 23 HG2 B3A 3 HB2 B3A 3 7.531 3.176 5.715 24 HG3 B3A 3 HB3 B3A 3 9.274 2.935 5.698 25 HB B3A 3 HA B3A 3 8.505 4.001 3.696 26 H B3A 3 HN B3A 3 6.788 1.717 3.199 27 HA1 B3A 3 HQ1 B3A 3 9.503 1.200 4.244 28 HA2 B3A 3 HQ2 B3A 3 10.437 2.697 4.260 29 HN UVR 4 HN UVR 4 9.131 0.137 2.356 30 HA UVR 4 HA UVR 4 11.567 0.373 0.814 31 HB1 UVR 4 HB1 UVR 4 11.174 -1.755 2.052 32 HB2 UVR 4 HB2 UVR 4 11.341 -1.977 0.316 33 HG1 UVR 4 HG1 UVR 4 8.864 -2.047 0.144 34 HG2 UVR 4 HG2 UVR 4 8.787 -1.991 1.907 35 HD1 UVR 4 HD1 UVR 4 9.575 -4.121 2.151 36 HD2 UVR 4 HD2 UVR 4 10.513 -4.060 0.657 37 HE1 UVR 4 HE1 UVR 4 7.928 -3.838 -0.244 38 HE2 UVR 4 HE2 UVR 4 7.771 -4.953 1.113 39 HF1 UVR 4 HF1 UVR 4 9.040 -6.574 0.108 40 HF2 UVR 4 HF2 UVR 4 9.989 -5.405 -0.821 41 HY1 UVR 4 HY1 UVR 4 8.191 -3.830 -2.222 42 HY2 UVR 4 HY2 UVR 4 6.789 -4.700 -2.868 43 HZ1 UVR 4 HZ1 UVR 4 9.683 -4.980 -3.847 44 HZ2 UVR 4 HZ2 UVR 4 8.318 -4.468 -4.800 45 HZ3 UVR 4 HZ3 UVR 4 8.703 -6.061 -4.210 Start of MODEL 5 1 H1 TRP 1 HN TRP 1 8.118 0.063 0.670 2 HA TRP 1 HA TRP 1 8.155 1.151 -2.011 3 HB2 TRP 1 HB2 TRP 1 6.821 -1.177 -1.240 4 HB3 TRP 1 HB1 TRP 1 5.613 0.076 -1.577 5 HD1 TRP 1 HD1 TRP 1 5.253 0.688 -3.985 6 HE1 TRP 1 HE1 TRP 1 6.282 0.005 -6.261 7 HE3 TRP 1 HE3 TRP 1 9.275 -1.639 -2.197 8 HZ2 TRP 1 HZ2 TRP 1 8.631 -1.367 -7.132 9 HZ3 TRP 1 HZ3 TRP 1 10.936 -2.622 -3.755 10 HH2 TRP 1 HH2 TRP 1 10.618 -2.469 -6.179 11 H LEU 2 HN LEU 2 6.060 0.792 0.817 12 HA LEU 2 HA LEU 2 5.096 3.483 0.667 13 HB2 LEU 2 HB2 LEU 2 4.841 1.409 2.836 14 HB3 LEU 2 HB1 LEU 2 4.053 2.976 2.857 15 HG LEU 2 HG LEU 2 3.105 2.097 0.521 16 HD11 LEU 2 HD11 LEU 2 4.045 -0.311 1.977 17 HD12 LEU 2 HD12 LEU 2 3.925 -0.006 0.244 18 HD13 LEU 2 HD13 LEU 2 2.477 -0.393 1.174 19 HD21 LEU 2 HD21 LEU 2 2.070 1.440 3.273 20 HD22 LEU 2 HD22 LEU 2 1.122 1.271 1.795 21 HD23 LEU 2 HD23 LEU 2 1.700 2.861 2.297 22 HG1 B3A 3 HB1 B3A 3 8.161 1.540 5.406 23 HG2 B3A 3 HB2 B3A 3 7.512 3.140 5.745 24 HG3 B3A 3 HB3 B3A 3 9.255 2.890 5.738 25 HB B3A 3 HA B3A 3 8.510 3.992 3.748 26 H B3A 3 HN B3A 3 6.751 1.741 3.249 27 HA1 B3A 3 HQ1 B3A 3 9.471 1.167 4.251 28 HA2 B3A 3 HQ2 B3A 3 10.423 2.652 4.312 29 HN UVR 4 HN UVR 4 9.101 0.162 2.317 30 HA UVR 4 HA UVR 4 11.547 0.455 0.799 31 HB1 UVR 4 HB1 UVR 4 11.167 -1.685 2.116 32 HB2 UVR 4 HB2 UVR 4 11.571 -1.878 0.420 33 HG1 UVR 4 HG1 UVR 4 9.877 -3.376 0.572 34 HG2 UVR 4 HG2 UVR 4 8.943 -1.943 0.152 35 HD1 UVR 4 HD1 UVR 4 7.920 -3.191 1.997 36 HD2 UVR 4 HD2 UVR 4 8.412 -1.573 2.498 37 HE1 UVR 4 HE1 UVR 4 9.822 -2.372 4.032 38 HE2 UVR 4 HE2 UVR 4 10.521 -3.528 2.896 39 HF1 UVR 4 HF1 UVR 4 7.806 -4.185 3.820 40 HF2 UVR 4 HF2 UVR 4 9.053 -4.218 5.074 41 HY1 UVR 4 HY1 UVR 4 10.636 -7.290 3.712 42 HY2 UVR 4 HY2 UVR 4 10.224 -6.465 5.226 43 HZ1 UVR 4 HZ1 UVR 4 12.583 -5.884 4.662 44 HZ2 UVR 4 HZ2 UVR 4 11.679 -4.458 4.232 45 HZ3 UVR 4 HZ3 UVR 4 12.340 -5.688 3.191 Start of MODEL 6 1 H1 TRP 1 HN TRP 1 8.112 -0.054 0.625 2 HA TRP 1 HA TRP 1 8.129 1.116 -2.029 3 HB2 TRP 1 HB2 TRP 1 6.770 -1.185 -1.224 4 HB3 TRP 1 HB1 TRP 1 5.578 0.089 -1.535 5 HD1 TRP 1 HD1 TRP 1 7.872 -2.195 -3.250 6 HE1 TRP 1 HE1 TRP 1 7.808 -1.800 -5.809 7 HE3 TRP 1 HE3 TRP 1 5.557 2.211 -3.160 8 HZ2 TRP 1 HZ2 TRP 1 6.872 0.262 -7.553 9 HZ3 TRP 1 HZ3 TRP 1 5.096 3.416 -5.279 10 HH2 TRP 1 HH2 TRP 1 5.760 2.456 -7.431 11 H LEU 2 HN LEU 2 6.045 0.791 0.814 12 HA LEU 2 HA LEU 2 5.108 3.488 0.662 13 HB2 LEU 2 HB2 LEU 2 4.676 1.180 2.479 14 HB3 LEU 2 HB1 LEU 2 4.379 2.786 3.119 15 HG LEU 2 HG LEU 2 3.098 1.900 0.553 16 HD11 LEU 2 HD11 LEU 2 1.537 1.677 3.045 17 HD12 LEU 2 HD12 LEU 2 2.740 0.419 2.760 18 HD13 LEU 2 HD13 LEU 2 1.473 0.712 1.570 19 HD21 LEU 2 HD21 LEU 2 1.828 3.755 0.755 20 HD22 LEU 2 HD22 LEU 2 3.187 4.316 1.728 21 HD23 LEU 2 HD23 LEU 2 1.757 3.647 2.514 22 HG1 B3A 3 HB1 B3A 3 9.249 2.883 5.746 23 HG2 B3A 3 HB2 B3A 3 8.153 1.537 5.409 24 HG3 B3A 3 HB3 B3A 3 7.506 3.137 5.750 25 HB B3A 3 HA B3A 3 8.511 3.990 3.757 26 H B3A 3 HN B3A 3 6.746 1.746 3.251 27 HA1 B3A 3 HQ1 B3A 3 9.463 1.161 4.255 28 HA2 B3A 3 HQ2 B3A 3 10.419 2.643 4.323 29 HN UVR 4 HN UVR 4 9.087 0.166 2.308 30 HA UVR 4 HA UVR 4 11.550 0.428 0.814 31 HB1 UVR 4 HB1 UVR 4 10.028 -1.856 1.843 32 HB2 UVR 4 HB2 UVR 4 11.736 -1.738 1.454 33 HG1 UVR 4 HG1 UVR 4 11.090 -1.951 -0.968 34 HG2 UVR 4 HG2 UVR 4 9.463 -2.346 -0.410 35 HD1 UVR 4 HD1 UVR 4 10.583 -4.408 -0.783 36 HD2 UVR 4 HD2 UVR 4 10.491 -4.183 0.965 37 HE1 UVR 4 HE1 UVR 4 12.684 -4.653 0.935 38 HE2 UVR 4 HE2 UVR 4 12.867 -2.985 0.387 39 HF1 UVR 4 HF1 UVR 4 12.613 -3.899 -1.978 40 HF2 UVR 4 HF2 UVR 4 12.845 -5.501 -1.263 41 HY1 UVR 4 HY1 UVR 4 15.202 -2.257 -0.609 42 HY2 UVR 4 HY2 UVR 4 14.435 -2.363 -2.203 43 HZ1 UVR 4 HZ1 UVR 4 16.685 -2.326 -2.943 44 HZ2 UVR 4 HZ2 UVR 4 16.754 -3.997 -2.458 45 HZ3 UVR 4 HZ3 UVR 4 17.288 -2.584 -1.590 Start of MODEL 7 1 H1 TRP 1 HN TRP 1 8.107 -0.012 0.633 2 HA TRP 1 HA TRP 1 8.155 1.152 -2.021 3 HB2 TRP 1 HB2 TRP 1 6.797 -1.170 -1.265 4 HB3 TRP 1 HB1 TRP 1 5.604 0.099 -1.596 5 HD1 TRP 1 HD1 TRP 1 5.254 0.733 -4.000 6 HE1 TRP 1 HE1 TRP 1 6.278 0.051 -6.280 7 HE3 TRP 1 HE3 TRP 1 9.244 -1.653 -2.221 8 HZ2 TRP 1 HZ2 TRP 1 8.613 -1.345 -7.155 9 HZ3 TRP 1 HZ3 TRP 1 10.896 -2.647 -3.783 10 HH2 TRP 1 HH2 TRP 1 10.584 -2.476 -6.205 11 H LEU 2 HN LEU 2 6.077 0.785 0.819 12 HA LEU 2 HA LEU 2 5.092 3.466 0.672 13 HB2 LEU 2 HB2 LEU 2 4.783 1.223 2.630 14 HB3 LEU 2 HB1 LEU 2 4.264 2.846 3.045 15 HG LEU 2 HG LEU 2 3.257 1.727 0.487 16 HD11 LEU 2 HD11 LEU 2 2.716 -0.195 1.581 17 HD12 LEU 2 HD12 LEU 2 1.333 0.796 2.045 18 HD13 LEU 2 HD13 LEU 2 2.678 0.583 3.164 19 HD21 LEU 2 HD21 LEU 2 2.315 3.762 0.794 20 HD22 LEU 2 HD22 LEU 2 2.457 3.687 2.550 21 HD23 LEU 2 HD23 LEU 2 1.158 2.819 1.733 22 HG1 B3A 3 HB1 B3A 3 7.525 3.166 5.747 23 HG2 B3A 3 HB2 B3A 3 9.266 2.912 5.734 24 HG3 B3A 3 HB3 B3A 3 8.169 1.562 5.416 25 HB B3A 3 HA B3A 3 8.514 4.001 3.739 26 H B3A 3 HN B3A 3 6.754 1.748 3.259 27 HA1 B3A 3 HQ1 B3A 3 9.476 1.180 4.257 28 HA2 B3A 3 HQ2 B3A 3 10.428 2.663 4.304 29 HN UVR 4 HN UVR 4 9.090 0.165 2.325 30 HA UVR 4 HA UVR 4 11.550 0.404 0.818 31 HB1 UVR 4 HB1 UVR 4 10.998 -1.998 0.148 32 HB2 UVR 4 HB2 UVR 4 9.753 -1.945 1.388 33 HG1 UVR 4 HG1 UVR 4 12.518 -1.187 2.157 34 HG2 UVR 4 HG2 UVR 4 12.167 -2.892 1.870 35 HD1 UVR 4 HD1 UVR 4 10.952 -3.084 3.748 36 HD2 UVR 4 HD2 UVR 4 10.171 -1.519 3.516 37 HE1 UVR 4 HE1 UVR 4 11.509 -1.483 5.536 38 HE2 UVR 4 HE2 UVR 4 12.210 -0.403 4.329 39 HF1 UVR 4 HF1 UVR 4 14.114 -1.481 4.966 40 HF2 UVR 4 HF2 UVR 4 13.570 -2.620 3.727 41 HY1 UVR 4 HY1 UVR 4 13.859 -5.213 5.161 42 HY2 UVR 4 HY2 UVR 4 12.337 -4.681 4.427 43 HZ1 UVR 4 HZ1 UVR 4 12.662 -5.428 7.389 44 HZ2 UVR 4 HZ2 UVR 4 11.770 -6.358 6.218 45 HZ3 UVR 4 HZ3 UVR 4 11.387 -4.800 6.898 Start of MODEL 8 1 H1 TRP 1 HN TRP 1 8.125 0.114 0.692 2 HA TRP 1 HA TRP 1 8.172 1.177 -1.998 3 HB2 TRP 1 HB2 TRP 1 6.838 -1.160 -1.240 4 HB3 TRP 1 HB1 TRP 1 5.631 0.090 -1.593 5 HD1 TRP 1 HD1 TRP 1 5.294 0.695 -4.007 6 HE1 TRP 1 HE1 TRP 1 6.350 0.009 -6.270 7 HE3 TRP 1 HE3 TRP 1 9.305 -1.611 -2.169 8 HZ2 TRP 1 HZ2 TRP 1 8.716 -1.356 -7.110 9 HZ3 TRP 1 HZ3 TRP 1 10.987 -2.591 -3.706 10 HH2 TRP 1 HH2 TRP 1 10.696 -2.447 -6.132 11 H LEU 2 HN LEU 2 6.056 0.790 0.808 12 HA LEU 2 HA LEU 2 5.072 3.474 0.678 13 HB2 LEU 2 HB2 LEU 2 4.651 1.129 2.432 14 HB3 LEU 2 HB1 LEU 2 4.409 2.707 3.157 15 HG LEU 2 HG LEU 2 2.997 1.750 0.667 16 HD11 LEU 2 HD11 LEU 2 1.748 2.060 3.371 17 HD12 LEU 2 HD12 LEU 2 2.495 0.542 2.877 18 HD13 LEU 2 HD13 LEU 2 1.141 1.198 1.958 19 HD21 LEU 2 HD21 LEU 2 3.408 4.301 1.416 20 HD22 LEU 2 HD22 LEU 2 1.938 3.945 2.323 21 HD23 LEU 2 HD23 LEU 2 1.962 3.751 0.570 22 HG1 B3A 3 HB1 B3A 3 9.274 2.906 5.714 23 HG2 B3A 3 HB2 B3A 3 8.182 1.550 5.397 24 HG3 B3A 3 HB3 B3A 3 7.530 3.150 5.734 25 HB B3A 3 HA B3A 3 8.506 3.995 3.726 26 H B3A 3 HN B3A 3 6.760 1.733 3.238 27 HA1 B3A 3 HQ1 B3A 3 9.492 1.183 4.237 28 HA2 B3A 3 HQ2 B3A 3 10.433 2.675 4.275 29 HN UVR 4 HN UVR 4 9.137 0.134 2.356 30 HA UVR 4 HA UVR 4 11.560 0.415 0.803 31 HB1 UVR 4 HB1 UVR 4 11.249 -1.701 2.083 32 HB2 UVR 4 HB2 UVR 4 11.433 -1.946 0.352 33 HG1 UVR 4 HG1 UVR 4 9.702 -3.357 0.774 34 HG2 UVR 4 HG2 UVR 4 8.801 -1.890 0.402 35 HD1 UVR 4 HD1 UVR 4 9.315 -1.678 3.114 36 HD2 UVR 4 HD2 UVR 4 8.964 -3.391 2.882 37 HE1 UVR 4 HE1 UVR 4 7.219 -1.103 1.979 38 HE2 UVR 4 HE2 UVR 4 6.935 -2.118 3.394 39 HF1 UVR 4 HF1 UVR 4 7.077 -3.136 0.556 40 HF2 UVR 4 HF2 UVR 4 5.579 -2.791 1.431 41 HY1 UVR 4 HY1 UVR 4 5.125 -5.663 2.997 42 HY2 UVR 4 HY2 UVR 4 5.107 -3.971 3.522 43 HZ1 UVR 4 HZ1 UVR 4 7.324 -4.534 4.794 44 HZ2 UVR 4 HZ2 UVR 4 6.905 -6.210 4.580 45 HZ3 UVR 4 HZ3 UVR 4 6.055 -4.977 5.468 Start of MODEL 9 1 H1 TRP 1 HN TRP 1 8.124 0.177 0.703 2 HA TRP 1 HA TRP 1 8.219 1.250 -1.974 3 HB2 TRP 1 HB2 TRP 1 6.900 -1.126 -1.326 4 HB3 TRP 1 HB1 TRP 1 5.684 0.114 -1.681 5 HD1 TRP 1 HD1 TRP 1 5.421 0.796 -4.084 6 HE1 TRP 1 HE1 TRP 1 6.558 0.194 -6.332 7 HE3 TRP 1 HE3 TRP 1 9.396 -1.523 -2.188 8 HZ2 TRP 1 HZ2 TRP 1 8.966 -1.119 -7.136 9 HZ3 TRP 1 HZ3 TRP 1 11.138 -2.438 -3.698 10 HH2 TRP 1 HH2 TRP 1 10.925 -2.219 -6.127 11 H LEU 2 HN LEU 2 6.094 0.779 0.810 12 HA LEU 2 HA LEU 2 5.032 3.434 0.701 13 HB2 LEU 2 HB2 LEU 2 4.737 1.095 2.510 14 HB3 LEU 2 HB1 LEU 2 4.372 2.684 3.157 15 HG LEU 2 HG LEU 2 3.096 1.722 0.614 16 HD11 LEU 2 HD11 LEU 2 1.992 1.322 3.389 17 HD12 LEU 2 HD12 LEU 2 2.711 0.047 2.406 18 HD13 LEU 2 HD13 LEU 2 1.241 0.856 1.862 19 HD21 LEU 2 HD21 LEU 2 1.303 3.283 1.449 20 HD22 LEU 2 HD22 LEU 2 2.823 4.047 0.987 21 HD23 LEU 2 HD23 LEU 2 2.443 3.800 2.692 22 HG1 B3A 3 HB1 B3A 3 9.310 2.967 5.679 23 HG2 B3A 3 HB2 B3A 3 8.221 1.601 5.402 24 HG3 B3A 3 HB3 B3A 3 7.566 3.203 5.719 25 HB B3A 3 HA B3A 3 8.511 4.016 3.681 26 H B3A 3 HN B3A 3 6.779 1.733 3.245 27 HA1 B3A 3 HQ1 B3A 3 9.520 1.221 4.234 28 HA2 B3A 3 HQ2 B3A 3 10.452 2.719 4.226 29 HN UVR 4 HN UVR 4 9.151 0.125 2.387 30 HA UVR 4 HA UVR 4 11.562 0.362 0.814 31 HB1 UVR 4 HB1 UVR 4 11.249 -1.735 2.083 32 HB2 UVR 4 HB2 UVR 4 11.333 -2.009 0.350 33 HG1 UVR 4 HG1 UVR 4 9.538 -3.297 0.727 34 HG2 UVR 4 HG2 UVR 4 8.665 -1.767 0.672 35 HD1 UVR 4 HD1 UVR 4 9.227 -1.679 3.219 36 HD2 UVR 4 HD2 UVR 4 9.441 -3.420 3.034 37 HE1 UVR 4 HE1 UVR 4 6.997 -2.347 1.811 38 HE2 UVR 4 HE2 UVR 4 7.069 -2.202 3.568 39 HF1 UVR 4 HF1 UVR 4 7.827 -4.809 2.352 40 HF2 UVR 4 HF2 UVR 4 6.111 -4.375 2.402 41 HY1 UVR 4 HY1 UVR 4 4.907 -4.546 4.344 42 HY2 UVR 4 HY2 UVR 4 5.670 -4.376 5.934 43 HZ1 UVR 4 HZ1 UVR 4 5.294 -6.673 6.195 44 HZ2 UVR 4 HZ2 UVR 4 6.383 -7.003 4.875 45 HZ3 UVR 4 HZ3 UVR 4 4.652 -6.811 4.842 Start of MODEL 10 1 H1 TRP 1 HN TRP 1 8.114 0.120 0.679 2 HA TRP 1 HA TRP 1 8.203 1.223 -1.990 3 HB2 TRP 1 HB2 TRP 1 6.868 -1.138 -1.315 4 HB3 TRP 1 HB1 TRP 1 5.663 0.111 -1.674 5 HD1 TRP 1 HD1 TRP 1 5.390 0.769 -4.082 6 HE1 TRP 1 HE1 TRP 1 6.513 0.137 -6.330 7 HE3 TRP 1 HE3 TRP 1 9.361 -1.559 -2.184 8 HZ2 TRP 1 HZ2 TRP 1 8.907 -1.199 -7.134 9 HZ3 TRP 1 HZ3 TRP 1 11.089 -2.499 -3.694 10 HH2 TRP 1 HH2 TRP 1 10.864 -2.303 -6.125 11 H LEU 2 HN LEU 2 6.101 0.779 0.817 12 HA LEU 2 HA LEU 2 5.052 3.439 0.691 13 HB2 LEU 2 HB2 LEU 2 4.794 1.171 2.625 14 HB3 LEU 2 HB1 LEU 2 4.265 2.782 3.074 15 HG LEU 2 HG LEU 2 3.246 1.452 0.580 16 HD11 LEU 2 HD11 LEU 2 2.722 -0.123 2.282 17 HD12 LEU 2 HD12 LEU 2 1.258 0.805 1.960 18 HD13 LEU 2 HD13 LEU 2 2.223 1.152 3.393 19 HD21 LEU 2 HD21 LEU 2 1.686 3.112 0.528 20 HD22 LEU 2 HD22 LEU 2 3.005 3.983 1.310 21 HD23 LEU 2 HD23 LEU 2 1.688 3.322 2.279 22 HG1 B3A 3 HB1 B3A 3 8.210 1.596 5.410 23 HG2 B3A 3 HB2 B3A 3 7.561 3.200 5.729 24 HG3 B3A 3 HB3 B3A 3 9.303 2.957 5.694 25 HB B3A 3 HA B3A 3 8.514 4.015 3.697 26 H B3A 3 HN B3A 3 6.772 1.739 3.254 27 HA1 B3A 3 HQ1 B3A 3 9.508 1.211 4.240 28 HA2 B3A 3 HQ2 B3A 3 10.448 2.705 4.246 29 HN UVR 4 HN UVR 4 9.130 0.138 2.374 30 HA UVR 4 HA UVR 4 11.559 0.360 0.821 31 HB1 UVR 4 HB1 UVR 4 11.190 -1.748 2.079 32 HB2 UVR 4 HB2 UVR 4 11.319 -2.000 0.345 33 HG1 UVR 4 HG1 UVR 4 9.173 -2.685 0.143 34 HG2 UVR 4 HG2 UVR 4 8.597 -1.615 1.424 35 HD1 UVR 4 HD1 UVR 4 10.197 -4.133 1.866 36 HD2 UVR 4 HD2 UVR 4 8.445 -4.004 2.034 37 HE1 UVR 4 HE1 UVR 4 9.358 -1.930 3.589 38 HE2 UVR 4 HE2 UVR 4 10.567 -3.186 3.864 39 HF1 UVR 4 HF1 UVR 4 9.003 -3.682 5.493 40 HF2 UVR 4 HF2 UVR 4 8.480 -4.731 4.169 41 HY1 UVR 4 HY1 UVR 4 8.087 -1.095 4.922 42 HY2 UVR 4 HY2 UVR 4 6.823 -1.623 6.045 43 HZ1 UVR 4 HZ1 UVR 4 6.224 -0.886 3.129 44 HZ2 UVR 4 HZ2 UVR 4 5.932 0.194 4.465 45 HZ3 UVR 4 HZ3 UVR 4 5.149 -1.316 4.089 Start of MODEL 11 1 H1 TRP 1 HN TRP 1 8.106 -0.036 0.623 2 HA TRP 1 HA TRP 1 8.148 1.144 -2.025 3 HB2 TRP 1 HB2 TRP 1 6.787 -1.173 -1.262 4 HB3 TRP 1 HB1 TRP 1 5.597 0.099 -1.593 5 HD1 TRP 1 HD1 TRP 1 5.253 0.740 -3.999 6 HE1 TRP 1 HE1 TRP 1 6.270 0.048 -6.279 7 HE3 TRP 1 HE3 TRP 1 9.222 -1.676 -2.221 8 HZ2 TRP 1 HZ2 TRP 1 8.593 -1.368 -7.154 9 HZ3 TRP 1 HZ3 TRP 1 10.865 -2.686 -3.781 10 HH2 TRP 1 HH2 TRP 1 10.555 -2.515 -6.203 11 H LEU 2 HN LEU 2 6.072 0.784 0.820 12 HA LEU 2 HA LEU 2 5.095 3.469 0.673 13 HB2 LEU 2 HB2 LEU 2 4.812 1.267 2.692 14 HB3 LEU 2 HB1 LEU 2 4.220 2.887 3.007 15 HG LEU 2 HG LEU 2 3.005 2.467 0.661 16 HD11 LEU 2 HD11 LEU 2 3.667 -0.228 1.748 17 HD12 LEU 2 HD12 LEU 2 3.617 0.333 0.077 18 HD13 LEU 2 HD13 LEU 2 2.116 0.027 0.949 19 HD21 LEU 2 HD21 LEU 2 1.552 3.066 2.292 20 HD22 LEU 2 HD22 LEU 2 2.257 1.967 3.477 21 HD23 LEU 2 HD23 LEU 2 1.161 1.347 2.243 22 HG1 B3A 3 HB1 B3A 3 9.262 2.910 5.740 23 HG2 B3A 3 HB2 B3A 3 8.166 1.560 5.418 24 HG3 B3A 3 HB3 B3A 3 7.519 3.162 5.750 25 HB B3A 3 HA B3A 3 8.515 4.000 3.745 26 H B3A 3 HN B3A 3 6.750 1.751 3.263 27 HA1 B3A 3 HQ1 B3A 3 9.470 1.176 4.259 28 HA2 B3A 3 HQ2 B3A 3 10.425 2.657 4.312 29 HN UVR 4 HN UVR 4 9.083 0.168 2.321 30 HA UVR 4 HA UVR 4 11.548 0.407 0.820 31 HB1 UVR 4 HB1 UVR 4 10.667 -2.022 0.110 32 HB2 UVR 4 HB2 UVR 4 9.876 -1.893 1.674 33 HG1 UVR 4 HG1 UVR 4 11.754 -2.594 2.609 34 HG2 UVR 4 HG2 UVR 4 12.512 -1.080 2.111 35 HD1 UVR 4 HD1 UVR 4 12.326 -3.111 -0.001 36 HD2 UVR 4 HD2 UVR 4 13.358 -3.553 1.360 37 HE1 UVR 4 HE1 UVR 4 14.812 -1.783 1.006 38 HE2 UVR 4 HE2 UVR 4 13.619 -0.857 0.095 39 HF1 UVR 4 HF1 UVR 4 14.557 -3.471 -0.996 40 HF2 UVR 4 HF2 UVR 4 15.603 -2.052 -1.140 41 HY1 UVR 4 HY1 UVR 4 12.757 -3.242 -3.523 42 HY2 UVR 4 HY2 UVR 4 14.520 -3.413 -3.490 43 HZ1 UVR 4 HZ1 UVR 4 14.625 -1.094 -4.646 44 HZ2 UVR 4 HZ2 UVR 4 12.915 -1.239 -4.943 45 HZ3 UVR 4 HZ3 UVR 4 14.218 -2.221 -5.554 Start of MODEL 12 1 H1 TRP 1 HN TRP 1 8.103 0.012 0.637 2 HA TRP 1 HA TRP 1 8.175 1.184 -2.010 3 HB2 TRP 1 HB2 TRP 1 6.821 -1.156 -1.297 4 HB3 TRP 1 HB1 TRP 1 5.628 0.108 -1.648 5 HD1 TRP 1 HD1 TRP 1 8.053 -2.111 -3.279 6 HE1 TRP 1 HE1 TRP 1 8.100 -1.684 -5.834 7 HE3 TRP 1 HE3 TRP 1 5.633 2.238 -3.247 8 HZ2 TRP 1 HZ2 TRP 1 7.200 0.377 -7.595 9 HZ3 TRP 1 HZ3 TRP 1 5.243 3.459 -5.371 10 HH2 TRP 1 HH2 TRP 1 6.032 2.544 -7.500 11 H LEU 2 HN LEU 2 6.096 0.780 0.823 12 HA LEU 2 HA LEU 2 5.076 3.451 0.681 13 HB2 LEU 2 HB2 LEU 2 4.863 1.312 2.787 14 HB3 LEU 2 HB1 LEU 2 4.130 2.898 2.943 15 HG LEU 2 HG LEU 2 3.074 2.171 0.582 16 HD11 LEU 2 HD11 LEU 2 2.898 -0.038 0.210 17 HD12 LEU 2 HD12 LEU 2 2.780 -0.426 1.927 18 HD13 LEU 2 HD13 LEU 2 4.357 -0.126 1.196 19 HD21 LEU 2 HD21 LEU 2 2.196 1.831 3.401 20 HD22 LEU 2 HD22 LEU 2 1.192 1.144 2.124 21 HD23 LEU 2 HD23 LEU 2 1.551 2.871 2.131 22 HG1 B3A 3 HB1 B3A 3 9.284 2.943 5.719 23 HG2 B3A 3 HB2 B3A 3 8.188 1.587 5.420 24 HG3 B3A 3 HB3 B3A 3 7.541 3.192 5.739 25 HB B3A 3 HA B3A 3 8.517 4.011 3.718 26 H B3A 3 HN B3A 3 6.762 1.748 3.263 27 HA1 B3A 3 HQ1 B3A 3 9.487 1.196 4.257 28 HA2 B3A 3 HQ2 B3A 3 10.438 2.682 4.285 29 HN UVR 4 HN UVR 4 9.094 0.161 2.341 30 HA UVR 4 HA UVR 4 11.551 0.375 0.828 31 HB1 UVR 4 HB1 UVR 4 10.439 -2.058 0.167 32 HB2 UVR 4 HB2 UVR 4 9.978 -1.869 1.853 33 HG1 UVR 4 HG1 UVR 4 12.010 -2.424 2.528 34 HG2 UVR 4 HG2 UVR 4 12.737 -1.172 1.518 35 HD1 UVR 4 HD1 UVR 4 11.811 -3.719 0.264 36 HD2 UVR 4 HD2 UVR 4 13.344 -3.685 1.136 37 HE1 UVR 4 HE1 UVR 4 14.217 -3.015 -0.817 38 HE2 UVR 4 HE2 UVR 4 13.532 -1.442 -0.406 39 HF1 UVR 4 HF1 UVR 4 12.651 -1.719 -2.506 40 HF2 UVR 4 HF2 UVR 4 11.376 -2.475 -1.540 41 HY1 UVR 4 HY1 UVR 4 11.452 -4.767 -4.081 42 HY2 UVR 4 HY2 UVR 4 10.551 -4.239 -2.650 43 HZ1 UVR 4 HZ1 UVR 4 10.701 -6.483 -1.973 44 HZ2 UVR 4 HZ2 UVR 4 12.414 -6.263 -1.743 45 HZ3 UVR 4 HZ3 UVR 4 11.568 -6.891 -3.130 Start of MODEL 13 1 H1 TRP 1 HN TRP 1 8.121 0.150 0.696 2 HA TRP 1 HA TRP 1 8.215 1.242 -1.973 3 HB2 TRP 1 HB2 TRP 1 6.887 -1.127 -1.332 4 HB3 TRP 1 HB1 TRP 1 5.673 0.120 -1.666 5 HD1 TRP 1 HD1 TRP 1 8.139 -2.025 -3.324 6 HE1 TRP 1 HE1 TRP 1 8.213 -1.532 -5.867 7 HE3 TRP 1 HE3 TRP 1 5.676 2.301 -3.213 8 HZ2 TRP 1 HZ2 TRP 1 7.313 0.565 -7.587 9 HZ3 TRP 1 HZ3 TRP 1 5.301 3.571 -5.309 10 HH2 TRP 1 HH2 TRP 1 6.123 2.717 -7.452 11 H LEU 2 HN LEU 2 6.081 0.782 0.810 12 HA LEU 2 HA LEU 2 5.042 3.445 0.688 13 HB2 LEU 2 HB2 LEU 2 4.881 1.530 3.000 14 HB3 LEU 2 HB1 LEU 2 3.860 2.923 2.703 15 HG LEU 2 HG LEU 2 3.273 1.569 0.493 16 HD11 LEU 2 HD11 LEU 2 3.041 -0.888 1.506 17 HD12 LEU 2 HD12 LEU 2 4.535 -0.398 2.306 18 HD13 LEU 2 HD13 LEU 2 4.428 -0.378 0.546 19 HD21 LEU 2 HD21 LEU 2 2.133 1.019 3.230 20 HD22 LEU 2 HD22 LEU 2 1.346 0.620 1.704 21 HD23 LEU 2 HD23 LEU 2 1.650 2.307 2.126 22 HG1 B3A 3 HB1 B3A 3 8.217 1.607 5.400 23 HG2 B3A 3 HB2 B3A 3 7.560 3.210 5.708 24 HG3 B3A 3 HB3 B3A 3 9.305 2.977 5.675 25 HB B3A 3 HA B3A 3 8.509 4.015 3.669 26 H B3A 3 HN B3A 3 6.800 1.717 3.211 27 HA1 B3A 3 HQ1 B3A 3 9.524 1.226 4.239 28 HA2 B3A 3 HQ2 B3A 3 10.452 2.726 4.227 29 HN UVR 4 HN UVR 4 9.143 0.131 2.378 30 HA UVR 4 HA UVR 4 11.566 0.356 0.816 31 HB1 UVR 4 HB1 UVR 4 11.201 -1.748 2.092 32 HB2 UVR 4 HB2 UVR 4 11.349 -2.005 0.359 33 HG1 UVR 4 HG1 UVR 4 9.263 -2.800 0.170 34 HG2 UVR 4 HG2 UVR 4 8.602 -1.622 1.306 35 HD1 UVR 4 HD1 UVR 4 8.384 -3.873 2.195 36 HD2 UVR 4 HD2 UVR 4 9.504 -2.926 3.176 37 HE1 UVR 4 HE1 UVR 4 11.297 -3.979 1.565 38 HE2 UVR 4 HE2 UVR 4 10.050 -5.209 1.342 39 HF1 UVR 4 HF1 UVR 4 11.141 -4.334 4.017 40 HF2 UVR 4 HF2 UVR 4 11.648 -5.786 3.140 41 HY1 UVR 4 HY1 UVR 4 8.360 -6.257 2.254 42 HY2 UVR 4 HY2 UVR 4 8.159 -7.345 3.638 43 HZ1 UVR 4 HZ1 UVR 4 9.672 -8.830 2.653 44 HZ2 UVR 4 HZ2 UVR 4 10.870 -7.586 2.426 45 HZ3 UVR 4 HZ3 UVR 4 9.579 -8.066 1.361 Start of MODEL 14 1 H1 TRP 1 HN TRP 1 8.129 0.205 0.716 2 HA TRP 1 HA TRP 1 8.233 1.275 -1.960 3 HB2 TRP 1 HB2 TRP 1 6.921 -1.114 -1.331 4 HB3 TRP 1 HB1 TRP 1 5.705 0.121 -1.702 5 HD1 TRP 1 HD1 TRP 1 8.243 -2.001 -3.285 6 HE1 TRP 1 HE1 TRP 1 8.365 -1.529 -5.830 7 HE3 TRP 1 HE3 TRP 1 5.703 2.278 -3.266 8 HZ2 TRP 1 HZ2 TRP 1 7.467 0.536 -7.588 9 HZ3 TRP 1 HZ3 TRP 1 5.351 3.525 -5.382 10 HH2 TRP 1 HH2 TRP 1 6.236 2.668 -7.497 11 H LEU 2 HN LEU 2 6.106 0.783 0.820 12 HA LEU 2 HA LEU 2 5.023 3.431 0.693 13 HB2 LEU 2 HB2 LEU 2 4.884 1.577 3.049 14 HB3 LEU 2 HB1 LEU 2 3.795 2.890 2.644 15 HG LEU 2 HG LEU 2 3.393 1.362 0.487 16 HD11 LEU 2 HD11 LEU 2 3.193 -1.013 1.705 17 HD12 LEU 2 HD12 LEU 2 4.636 -0.395 2.509 18 HD13 LEU 2 HD13 LEU 2 4.596 -0.532 0.751 19 HD21 LEU 2 HD21 LEU 2 1.915 2.146 2.582 20 HD22 LEU 2 HD22 LEU 2 1.954 0.408 2.883 21 HD23 LEU 2 HD23 LEU 2 1.331 1.025 1.352 22 HG1 B3A 3 HB1 B3A 3 9.318 3.007 5.650 23 HG2 B3A 3 HB2 B3A 3 8.236 1.632 5.396 24 HG3 B3A 3 HB3 B3A 3 7.572 3.236 5.689 25 HB B3A 3 HA B3A 3 8.508 4.022 3.638 26 H B3A 3 HN B3A 3 6.819 1.707 3.193 27 HA1 B3A 3 HQ1 B3A 3 9.543 1.247 4.235 28 HA2 B3A 3 HQ2 B3A 3 10.462 2.752 4.194 29 HN UVR 4 HN UVR 4 9.166 0.117 2.405 30 HA UVR 4 HA UVR 4 11.571 0.326 0.818 31 HB1 UVR 4 HB1 UVR 4 11.242 -1.766 2.076 32 HB2 UVR 4 HB2 UVR 4 11.279 -2.044 0.342 33 HG1 UVR 4 HG1 UVR 4 8.628 -1.739 0.721 34 HG2 UVR 4 HG2 UVR 4 9.099 -2.424 2.276 35 HD1 UVR 4 HD1 UVR 4 9.079 -4.433 1.324 36 HD2 UVR 4 HD2 UVR 4 10.465 -3.930 0.353 37 HE1 UVR 4 HE1 UVR 4 9.054 -4.479 -1.341 38 HE2 UVR 4 HE2 UVR 4 8.534 -2.811 -1.099 39 HF1 UVR 4 HF1 UVR 4 6.706 -3.576 0.330 40 HF2 UVR 4 HF2 UVR 4 7.236 -5.251 0.118 41 HY1 UVR 4 HY1 UVR 4 6.343 -6.245 -2.608 42 HY2 UVR 4 HY2 UVR 4 7.897 -5.399 -2.699 43 HZ1 UVR 4 HZ1 UVR 4 7.091 -3.974 -4.483 44 HZ2 UVR 4 HZ2 UVR 4 5.416 -4.333 -4.171 45 HZ3 UVR 4 HZ3 UVR 4 6.625 -5.333 -4.926 Start of MODEL 15 1 H1 TRP 1 HN TRP 1 8.108 -0.018 0.632 2 HA TRP 1 HA TRP 1 8.148 1.143 -2.023 3 HB2 TRP 1 HB2 TRP 1 6.795 -1.177 -1.256 4 HB3 TRP 1 HB1 TRP 1 5.600 0.090 -1.585 5 HD1 TRP 1 HD1 TRP 1 7.959 -2.161 -3.263 6 HE1 TRP 1 HE1 TRP 1 7.942 -1.754 -5.821 7 HE3 TRP 1 HE3 TRP 1 5.585 2.213 -3.200 8 HZ2 TRP 1 HZ2 TRP 1 7.015 0.304 -7.575 9 HZ3 TRP 1 HZ3 TRP 1 5.149 3.422 -5.322 10 HH2 TRP 1 HH2 TRP 1 5.872 2.482 -7.465 11 H LEU 2 HN LEU 2 6.075 0.787 0.822 12 HA LEU 2 HA LEU 2 5.102 3.473 0.667 13 HB2 LEU 2 HB2 LEU 2 4.843 1.358 2.793 14 HB3 LEU 2 HB1 LEU 2 4.113 2.948 2.908 15 HG LEU 2 HG LEU 2 3.106 2.168 0.534 16 HD11 LEU 2 HD11 LEU 2 2.904 -0.052 0.236 17 HD12 LEU 2 HD12 LEU 2 2.758 -0.379 1.962 18 HD13 LEU 2 HD13 LEU 2 4.348 -0.119 1.246 19 HD21 LEU 2 HD21 LEU 2 1.705 1.119 2.930 20 HD22 LEU 2 HD22 LEU 2 1.101 2.123 1.611 21 HD23 LEU 2 HD23 LEU 2 2.083 2.841 2.887 22 HG1 B3A 3 HB1 B3A 3 7.522 3.156 5.752 23 HG2 B3A 3 HB2 B3A 3 9.262 2.900 5.741 24 HG3 B3A 3 HB3 B3A 3 8.163 1.552 5.415 25 HB B3A 3 HA B3A 3 8.513 3.998 3.749 26 H B3A 3 HN B3A 3 6.748 1.750 3.262 27 HA1 B3A 3 HQ1 B3A 3 9.470 1.173 4.257 28 HA2 B3A 3 HQ2 B3A 3 10.425 2.654 4.312 29 HN UVR 4 HN UVR 4 9.088 0.165 2.322 30 HA UVR 4 HA UVR 4 11.549 0.412 0.816 31 HB1 UVR 4 HB1 UVR 4 11.361 -1.937 0.308 32 HB2 UVR 4 HB2 UVR 4 9.740 -1.996 0.990 33 HG1 UVR 4 HG1 UVR 4 10.622 -2.621 2.918 34 HG2 UVR 4 HG2 UVR 4 11.406 -1.044 3.036 35 HD1 UVR 4 HD1 UVR 4 13.066 -2.780 3.270 36 HD2 UVR 4 HD2 UVR 4 13.316 -1.932 1.743 37 HE1 UVR 4 HE1 UVR 4 13.157 -3.851 0.637 38 HE2 UVR 4 HE2 UVR 4 11.530 -4.095 1.272 39 HF1 UVR 4 HF1 UVR 4 14.066 -4.866 2.716 40 HF2 UVR 4 HF2 UVR 4 13.058 -5.979 1.779 41 HY1 UVR 4 HY1 UVR 4 13.035 -4.948 5.498 42 HY2 UVR 4 HY2 UVR 4 13.582 -6.417 4.674 43 HZ1 UVR 4 HZ1 UVR 4 11.292 -7.435 5.097 44 HZ2 UVR 4 HZ2 UVR 4 10.846 -6.036 6.031 45 HZ3 UVR 4 HZ3 UVR 4 12.050 -7.244 6.381 Start of MODEL 16 1 H1 TRP 1 HN TRP 1 8.120 0.016 0.657 2 HA TRP 1 HA TRP 1 8.122 1.106 -2.029 3 HB2 TRP 1 HB2 TRP 1 6.785 -1.196 -1.177 4 HB3 TRP 1 HB1 TRP 1 5.583 0.060 -1.524 5 HD1 TRP 1 HD1 TRP 1 5.149 0.565 -3.936 6 HE1 TRP 1 HE1 TRP 1 6.131 -0.173 -6.215 7 HE3 TRP 1 HE3 TRP 1 9.259 -1.649 -2.185 8 HZ2 TRP 1 HZ2 TRP 1 8.478 -1.534 -7.106 9 HZ3 TRP 1 HZ3 TRP 1 10.892 -2.649 -3.759 10 HH2 TRP 1 HH2 TRP 1 10.507 -2.574 -6.175 11 H LEU 2 HN LEU 2 6.052 0.798 0.820 12 HA LEU 2 HA LEU 2 5.125 3.501 0.650 13 HB2 LEU 2 HB2 LEU 2 4.814 1.422 2.806 14 HB3 LEU 2 HB1 LEU 2 4.072 3.010 2.850 15 HG LEU 2 HG LEU 2 3.163 2.121 0.457 16 HD11 LEU 2 HD11 LEU 2 2.835 -0.328 2.103 17 HD12 LEU 2 HD12 LEU 2 4.345 -0.115 1.218 18 HD13 LEU 2 HD13 LEU 2 2.809 -0.126 0.351 19 HD21 LEU 2 HD21 LEU 2 2.027 2.984 2.666 20 HD22 LEU 2 HD22 LEU 2 1.671 1.271 2.888 21 HD23 LEU 2 HD23 LEU 2 1.099 2.111 1.447 22 HG1 B3A 3 HB1 B3A 3 8.142 1.517 5.409 23 HG2 B3A 3 HB2 B3A 3 7.491 3.115 5.756 24 HG3 B3A 3 HB3 B3A 3 9.233 2.865 5.760 25 HB B3A 3 HA B3A 3 8.508 3.981 3.774 26 H B3A 3 HN B3A 3 6.734 1.748 3.257 27 HA1 B3A 3 HQ1 B3A 3 9.450 1.145 4.253 28 HA2 B3A 3 HQ2 B3A 3 10.410 2.622 4.343 29 HN UVR 4 HN UVR 4 9.091 0.166 2.299 30 HA UVR 4 HA UVR 4 11.546 0.478 0.794 31 HB1 UVR 4 HB1 UVR 4 11.170 -1.673 2.099 32 HB2 UVR 4 HB2 UVR 4 11.583 -1.853 0.402 33 HG1 UVR 4 HG1 UVR 4 9.894 -3.388 0.660 34 HG2 UVR 4 HG2 UVR 4 9.019 -1.991 0.042 35 HD1 UVR 4 HD1 UVR 4 7.678 -2.149 1.812 36 HD2 UVR 4 HD2 UVR 4 9.047 -1.653 2.810 37 HE1 UVR 4 HE1 UVR 4 8.072 -3.707 3.668 38 HE2 UVR 4 HE2 UVR 4 9.706 -3.997 3.071 39 HF1 UVR 4 HF1 UVR 4 8.288 -4.531 0.837 40 HF2 UVR 4 HF2 UVR 4 7.116 -5.007 2.075 41 HY1 UVR 4 HY1 UVR 4 9.144 -7.740 3.461 42 HY2 UVR 4 HY2 UVR 4 8.290 -6.329 4.110 43 HZ1 UVR 4 HZ1 UVR 4 11.115 -5.741 3.369 44 HZ2 UVR 4 HZ2 UVR 4 10.952 -6.814 4.732 45 HZ3 UVR 4 HZ3 UVR 4 10.365 -5.185 4.547 Start of MODEL 17 1 H1 TRP 1 HN TRP 1 8.110 -0.017 0.636 2 HA TRP 1 HA TRP 1 8.151 1.145 -2.018 3 HB2 TRP 1 HB2 TRP 1 6.792 -1.172 -1.251 4 HB3 TRP 1 HB1 TRP 1 5.600 0.098 -1.580 5 HD1 TRP 1 HD1 TRP 1 7.943 -2.166 -3.257 6 HE1 TRP 1 HE1 TRP 1 7.932 -1.759 -5.815 7 HE3 TRP 1 HE3 TRP 1 5.602 2.229 -3.198 8 HZ2 TRP 1 HZ2 TRP 1 7.024 0.305 -7.569 9 HZ3 TRP 1 HZ3 TRP 1 5.182 3.440 -5.321 10 HH2 TRP 1 HH2 TRP 1 5.899 2.494 -7.462 11 H LEU 2 HN LEU 2 6.057 0.788 0.813 12 HA LEU 2 HA LEU 2 5.093 3.476 0.667 13 HB2 LEU 2 HB2 LEU 2 4.852 1.423 2.859 14 HB3 LEU 2 HB1 LEU 2 4.031 2.972 2.837 15 HG LEU 2 HG LEU 2 3.198 1.939 0.468 16 HD11 LEU 2 HD11 LEU 2 3.100 -0.302 0.394 17 HD12 LEU 2 HD12 LEU 2 2.821 -0.453 2.129 18 HD13 LEU 2 HD13 LEU 2 4.458 -0.215 1.515 19 HD21 LEU 2 HD21 LEU 2 1.488 2.753 1.706 20 HD22 LEU 2 HD22 LEU 2 2.104 2.068 3.211 21 HD23 LEU 2 HD23 LEU 2 1.240 1.044 2.065 22 HG1 B3A 3 HB1 B3A 3 8.168 1.562 5.412 23 HG2 B3A 3 HB2 B3A 3 7.521 3.165 5.740 24 HG3 B3A 3 HB3 B3A 3 9.263 2.914 5.730 25 HB B3A 3 HA B3A 3 8.514 3.999 3.733 26 H B3A 3 HN B3A 3 6.760 1.741 3.245 27 HA1 B3A 3 HQ1 B3A 3 9.476 1.179 4.257 28 HA2 B3A 3 HQ2 B3A 3 10.427 2.664 4.304 29 HN UVR 4 HN UVR 4 9.093 0.164 2.325 30 HA UVR 4 HA UVR 4 11.553 0.402 0.816 31 HB1 UVR 4 HB1 UVR 4 11.085 -1.986 0.167 32 HB2 UVR 4 HB2 UVR 4 9.735 -1.958 1.292 33 HG1 UVR 4 HG1 UVR 4 12.327 -1.121 2.404 34 HG2 UVR 4 HG2 UVR 4 12.209 -2.813 1.919 35 HD1 UVR 4 HD1 UVR 4 10.262 -1.403 3.742 36 HD2 UVR 4 HD2 UVR 4 11.585 -2.438 4.285 37 HE1 UVR 4 HE1 UVR 4 10.463 -4.318 3.809 38 HE2 UVR 4 HE2 UVR 4 9.882 -3.687 2.265 39 HF1 UVR 4 HF1 UVR 4 8.370 -2.207 3.875 40 HF2 UVR 4 HF2 UVR 4 8.627 -3.584 4.957 41 HY1 UVR 4 HY1 UVR 4 6.610 -5.639 4.179 42 HY2 UVR 4 HY2 UVR 4 8.315 -5.943 3.801 43 HZ1 UVR 4 HZ1 UVR 4 7.761 -6.738 1.640 44 HZ2 UVR 4 HZ2 UVR 4 6.387 -5.683 1.457 45 HZ3 UVR 4 HZ3 UVR 4 6.499 -7.195 2.316 Start of MODEL 18 1 H1 TRP 1 HN TRP 1 8.121 0.100 0.683 2 HA TRP 1 HA TRP 1 8.166 1.162 -2.007 3 HB2 TRP 1 HB2 TRP 1 6.829 -1.172 -1.233 4 HB3 TRP 1 HB1 TRP 1 5.627 0.075 -1.610 5 HD1 TRP 1 HD1 TRP 1 8.054 -2.169 -3.194 6 HE1 TRP 1 HE1 TRP 1 8.094 -1.806 -5.758 7 HE3 TRP 1 HE3 TRP 1 5.617 2.170 -3.264 8 HZ2 TRP 1 HZ2 TRP 1 7.180 0.206 -7.569 9 HZ3 TRP 1 HZ3 TRP 1 5.217 3.336 -5.418 10 HH2 TRP 1 HH2 TRP 1 6.005 2.370 -7.525 11 H LEU 2 HN LEU 2 6.080 0.792 0.824 12 HA LEU 2 HA LEU 2 5.092 3.477 0.672 13 HB2 LEU 2 HB2 LEU 2 4.843 1.361 2.799 14 HB3 LEU 2 HB1 LEU 2 4.105 2.948 2.908 15 HG LEU 2 HG LEU 2 3.473 1.322 0.503 16 HD11 LEU 2 HD11 LEU 2 2.224 -0.259 1.510 17 HD12 LEU 2 HD12 LEU 2 1.771 0.797 2.848 18 HD13 LEU 2 HD13 LEU 2 3.347 0.005 2.845 19 HD21 LEU 2 HD21 LEU 2 1.348 2.413 0.701 20 HD22 LEU 2 HD22 LEU 2 2.615 3.625 0.890 21 HD23 LEU 2 HD23 LEU 2 1.757 3.020 2.306 22 HG1 B3A 3 HB1 B3A 3 7.521 3.131 5.752 23 HG2 B3A 3 HB2 B3A 3 9.262 2.880 5.735 24 HG3 B3A 3 HB3 B3A 3 8.167 1.532 5.403 25 HB B3A 3 HA B3A 3 8.508 3.991 3.754 26 H B3A 3 HN B3A 3 6.740 1.748 3.264 27 HA1 B3A 3 HQ1 B3A 3 9.474 1.166 4.241 28 HA2 B3A 3 HQ2 B3A 3 10.425 2.650 4.301 29 HN UVR 4 HN UVR 4 9.120 0.142 2.338 30 HA UVR 4 HA UVR 4 11.551 0.451 0.798 31 HB1 UVR 4 HB1 UVR 4 11.230 -1.677 2.101 32 HB2 UVR 4 HB2 UVR 4 11.523 -1.897 0.384 33 HG1 UVR 4 HG1 UVR 4 9.806 -3.331 0.563 34 HG2 UVR 4 HG2 UVR 4 8.838 -1.870 0.377 35 HD1 UVR 4 HD1 UVR 4 9.051 -1.738 2.975 36 HD2 UVR 4 HD2 UVR 4 9.415 -3.460 2.836 37 HE1 UVR 4 HE1 UVR 4 6.948 -2.095 1.759 38 HE2 UVR 4 HE2 UVR 4 7.026 -3.062 3.234 39 HF1 UVR 4 HF1 UVR 4 7.490 -5.048 2.015 40 HF2 UVR 4 HF2 UVR 4 7.773 -4.141 0.521 41 HY1 UVR 4 HY1 UVR 4 5.617 -4.408 -1.029 42 HY2 UVR 4 HY2 UVR 4 4.218 -5.093 -0.186 43 HZ1 UVR 4 HZ1 UVR 4 6.970 -6.383 -0.523 44 HZ2 UVR 4 HZ2 UVR 4 5.421 -7.104 -0.860 45 HZ3 UVR 4 HZ3 UVR 4 6.181 -6.818 0.681 Start of MODEL 19 1 H1 TRP 1 HN TRP 1 8.116 -0.048 0.631 2 HA TRP 1 HA TRP 1 8.130 1.120 -2.023 3 HB2 TRP 1 HB2 TRP 1 6.769 -1.180 -1.221 4 HB3 TRP 1 HB1 TRP 1 5.578 0.096 -1.530 5 HD1 TRP 1 HD1 TRP 1 5.181 0.728 -3.929 6 HE1 TRP 1 HE1 TRP 1 6.143 0.025 -6.229 7 HE3 TRP 1 HE3 TRP 1 9.185 -1.698 -2.235 8 HZ2 TRP 1 HZ2 TRP 1 8.441 -1.402 -7.153 9 HZ3 TRP 1 HZ3 TRP 1 10.787 -2.716 -3.829 10 HH2 TRP 1 HH2 TRP 1 10.421 -2.552 -6.245 11 H LEU 2 HN LEU 2 6.028 0.792 0.806 12 HA LEU 2 HA LEU 2 5.100 3.491 0.664 13 HB2 LEU 2 HB2 LEU 2 4.833 1.397 2.810 14 HB3 LEU 2 HB1 LEU 2 4.084 2.981 2.881 15 HG LEU 2 HG LEU 2 3.030 2.239 0.582 16 HD11 LEU 2 HD11 LEU 2 4.061 -0.277 1.778 17 HD12 LEU 2 HD12 LEU 2 3.888 0.186 0.085 18 HD13 LEU 2 HD13 LEU 2 2.472 -0.307 1.013 19 HD21 LEU 2 HD21 LEU 2 1.682 2.810 2.459 20 HD22 LEU 2 HD22 LEU 2 2.145 1.341 3.317 21 HD23 LEU 2 HD23 LEU 2 1.131 1.238 1.879 22 HG1 B3A 3 HB1 B3A 3 8.151 1.537 5.406 23 HG2 B3A 3 HB2 B3A 3 7.506 3.139 5.745 24 HG3 B3A 3 HB3 B3A 3 9.247 2.885 5.742 25 HB B3A 3 HA B3A 3 8.510 3.989 3.751 26 H B3A 3 HN B3A 3 6.750 1.741 3.240 27 HA1 B3A 3 HQ1 B3A 3 9.463 1.162 4.253 28 HA2 B3A 3 HQ2 B3A 3 10.418 2.644 4.321 29 HN UVR 4 HN UVR 4 9.093 0.162 2.313 30 HA UVR 4 HA UVR 4 11.553 0.426 0.810 31 HB1 UVR 4 HB1 UVR 4 11.504 -1.896 0.397 32 HB2 UVR 4 HB2 UVR 4 9.801 -2.012 0.818 33 HG1 UVR 4 HG1 UVR 4 11.281 -3.012 2.508 34 HG2 UVR 4 HG2 UVR 4 10.304 -1.691 3.150 35 HD1 UVR 4 HD1 UVR 4 12.289 -0.184 2.732 36 HD2 UVR 4 HD2 UVR 4 13.224 -1.649 2.423 37 HE1 UVR 4 HE1 UVR 4 13.313 -2.206 4.602 38 HE2 UVR 4 HE2 UVR 4 11.655 -1.683 4.906 39 HF1 UVR 4 HF1 UVR 4 12.692 -0.042 6.078 40 HF2 UVR 4 HF2 UVR 4 12.822 0.707 4.480 41 HY1 UVR 4 HY1 UVR 4 14.852 -0.054 3.079 42 HY2 UVR 4 HY2 UVR 4 16.240 -0.756 3.928 43 HZ1 UVR 4 HZ1 UVR 4 17.180 1.376 4.228 44 HZ2 UVR 4 HZ2 UVR 4 15.655 2.129 4.606 45 HZ3 UVR 4 HZ3 UVR 4 16.357 1.806 3.045 Start of MODEL 20 1 H1 TRP 1 HN TRP 1 8.107 0.028 0.647 2 HA TRP 1 HA TRP 1 8.192 1.213 -1.993 3 HB2 TRP 1 HB2 TRP 1 6.831 -1.134 -1.327 4 HB3 TRP 1 HB1 TRP 1 5.639 0.138 -1.651 5 HD1 TRP 1 HD1 TRP 1 8.047 -2.057 -3.332 6 HE1 TRP 1 HE1 TRP 1 8.099 -1.572 -5.877 7 HE3 TRP 1 HE3 TRP 1 5.660 2.311 -3.205 8 HZ2 TRP 1 HZ2 TRP 1 7.217 0.534 -7.592 9 HZ3 TRP 1 HZ3 TRP 1 5.282 3.581 -5.301 10 HH2 TRP 1 HH2 TRP 1 6.066 2.707 -7.450 11 H LEU 2 HN LEU 2 6.065 0.776 0.803 12 HA LEU 2 HA LEU 2 5.046 3.443 0.691 13 HB2 LEU 2 HB2 LEU 2 4.883 1.359 2.862 14 HB3 LEU 2 HB1 LEU 2 4.039 2.896 2.885 15 HG LEU 2 HG LEU 2 3.546 1.205 0.512 16 HD11 LEU 2 HD11 LEU 2 2.064 -0.307 1.608 17 HD12 LEU 2 HD12 LEU 2 2.325 0.478 3.166 18 HD13 LEU 2 HD13 LEU 2 3.634 -0.424 2.403 19 HD21 LEU 2 HD21 LEU 2 2.443 3.381 0.938 20 HD22 LEU 2 HD22 LEU 2 1.699 2.687 2.378 21 HD23 LEU 2 HD23 LEU 2 1.305 2.042 0.784 22 HG1 B3A 3 HB1 B3A 3 7.554 3.224 5.715 23 HG2 B3A 3 HB2 B3A 3 9.297 2.980 5.690 24 HG3 B3A 3 HB3 B3A 3 8.204 1.616 5.413 25 HB B3A 3 HA B3A 3 8.515 4.019 3.678 26 H B3A 3 HN B3A 3 6.789 1.731 3.232 27 HA1 B3A 3 HQ1 B3A 3 9.509 1.220 4.254 28 HA2 B3A 3 HQ2 B3A 3 10.448 2.714 4.252 29 HN UVR 4 HN UVR 4 9.104 0.154 2.347 30 HA UVR 4 HA UVR 4 11.558 0.357 0.831 31 HB1 UVR 4 HB1 UVR 4 9.978 -1.872 1.889 32 HB2 UVR 4 HB2 UVR 4 11.686 -1.806 1.490 33 HG1 UVR 4 HG1 UVR 4 9.449 -2.208 -0.481 34 HG2 UVR 4 HG2 UVR 4 10.497 -3.472 0.163 35 HD1 UVR 4 HD1 UVR 4 12.374 -1.803 -0.739 36 HD2 UVR 4 HD2 UVR 4 11.068 -1.372 -1.846 37 HE1 UVR 4 HE1 UVR 4 10.880 -4.028 -2.007 38 HE2 UVR 4 HE2 UVR 4 12.592 -3.902 -1.596 39 HF1 UVR 4 HF1 UVR 4 12.948 -2.403 -3.493 40 HF2 UVR 4 HF2 UVR 4 11.228 -2.501 -3.899 41 HY1 UVR 4 HY1 UVR 4 11.525 -5.626 -5.706 42 HY2 UVR 4 HY2 UVR 4 10.398 -4.378 -5.146 43 HZ1 UVR 4 HZ1 UVR 4 10.257 -6.967 -4.219 44 HZ2 UVR 4 HZ2 UVR 4 9.900 -5.657 -3.128 45 HZ3 UVR 4 HZ3 UVR 4 11.361 -6.594 -3.269 Start of MODEL 21 1 H1 TRP 1 HN TRP 1 8.117 -0.016 0.645 2 HA TRP 1 HA TRP 1 8.148 1.145 -2.010 3 HB2 TRP 1 HB2 TRP 1 6.786 -1.165 -1.237 4 HB3 TRP 1 HB1 TRP 1 5.595 0.110 -1.555 5 HD1 TRP 1 HD1 TRP 1 7.931 -2.150 -3.254 6 HE1 TRP 1 HE1 TRP 1 7.897 -1.738 -5.812 7 HE3 TRP 1 HE3 TRP 1 5.578 2.233 -3.164 8 HZ2 TRP 1 HZ2 TRP 1 6.967 0.326 -7.554 9 HZ3 TRP 1 HZ3 TRP 1 5.133 3.449 -5.281 10 HH2 TRP 1 HH2 TRP 1 5.835 2.511 -7.431 11 H LEU 2 HN LEU 2 6.021 0.790 0.797 12 HA LEU 2 HA LEU 2 5.086 3.485 0.666 13 HB2 LEU 2 HB2 LEU 2 4.849 1.537 2.949 14 HB3 LEU 2 HB1 LEU 2 3.915 3.003 2.722 15 HG LEU 2 HG LEU 2 3.212 1.777 0.471 16 HD11 LEU 2 HD11 LEU 2 4.381 -0.333 2.178 17 HD12 LEU 2 HD12 LEU 2 4.230 -0.241 0.423 18 HD13 LEU 2 HD13 LEU 2 2.838 -0.698 1.405 19 HD21 LEU 2 HD21 LEU 2 1.182 1.469 1.450 20 HD22 LEU 2 HD22 LEU 2 1.936 2.468 2.692 21 HD23 LEU 2 HD23 LEU 2 1.866 0.716 2.892 22 HG1 B3A 3 HB1 B3A 3 7.519 3.161 5.729 23 HG2 B3A 3 HB2 B3A 3 9.261 2.914 5.720 24 HG3 B3A 3 HB3 B3A 3 8.169 1.559 5.402 25 HB B3A 3 HA B3A 3 8.508 3.996 3.722 26 H B3A 3 HN B3A 3 6.773 1.727 3.218 27 HA1 B3A 3 HQ1 B3A 3 9.486 1.183 4.252 28 HA2 B3A 3 HQ2 B3A 3 10.429 2.674 4.290 29 HN UVR 4 HN UVR 4 9.108 0.154 2.331 30 HA UVR 4 HA UVR 4 11.560 0.400 0.811 31 HB1 UVR 4 HB1 UVR 4 11.474 -1.926 0.394 32 HB2 UVR 4 HB2 UVR 4 9.779 -2.020 0.854 33 HG1 UVR 4 HG1 UVR 4 11.223 -3.029 2.535 34 HG2 UVR 4 HG2 UVR 4 10.369 -1.625 3.180 35 HD1 UVR 4 HD1 UVR 4 12.556 -0.371 2.395 36 HD2 UVR 4 HD2 UVR 4 13.261 -1.980 2.577 37 HE1 UVR 4 HE1 UVR 4 11.547 -1.050 4.794 38 HE2 UVR 4 HE2 UVR 4 13.083 -0.204 4.588 39 HF1 UVR 4 HF1 UVR 4 13.384 -2.053 6.120 40 HF2 UVR 4 HF2 UVR 4 14.247 -2.395 4.614 41 HY1 UVR 4 HY1 UVR 4 10.399 -3.786 4.485 42 HY2 UVR 4 HY2 UVR 4 10.752 -2.634 5.785 43 HZ1 UVR 4 HZ1 UVR 4 11.362 -5.597 6.178 44 HZ2 UVR 4 HZ2 UVR 4 9.807 -4.945 6.613 45 HZ3 UVR 4 HZ3 UVR 4 11.372 -4.575 7.281 Start of MODEL 22 1 H1 TRP 1 HN TRP 1 8.115 0.076 0.671 2 HA TRP 1 HA TRP 1 8.198 1.221 -1.984 3 HB2 TRP 1 HB2 TRP 1 6.847 -1.129 -1.314 4 HB3 TRP 1 HB1 TRP 1 5.647 0.134 -1.637 5 HD1 TRP 1 HD1 TRP 1 8.061 -2.050 -3.321 6 HE1 TRP 1 HE1 TRP 1 8.102 -1.572 -5.866 7 HE3 TRP 1 HE3 TRP 1 5.656 2.306 -3.193 8 HZ2 TRP 1 HZ2 TRP 1 7.204 0.528 -7.582 9 HZ3 TRP 1 HZ3 TRP 1 5.264 3.571 -5.290 10 HH2 TRP 1 HH2 TRP 1 6.044 2.696 -7.440 11 H LEU 2 HN LEU 2 6.050 0.779 0.794 12 HA LEU 2 HA LEU 2 5.038 3.446 0.690 13 HB2 LEU 2 HB2 LEU 2 4.883 1.669 3.093 14 HB3 LEU 2 HB1 LEU 2 3.763 2.916 2.581 15 HG LEU 2 HG LEU 2 3.543 1.203 0.500 16 HD11 LEU 2 HD11 LEU 2 3.981 -0.946 0.972 17 HD12 LEU 2 HD12 LEU 2 3.470 -0.789 2.653 18 HD13 LEU 2 HD13 LEU 2 5.087 -0.275 2.170 19 HD21 LEU 2 HD21 LEU 2 1.499 0.368 1.647 20 HD22 LEU 2 HD22 LEU 2 1.671 2.122 1.683 21 HD23 LEU 2 HD23 LEU 2 2.050 1.170 3.117 22 HG1 B3A 3 HB1 B3A 3 9.296 2.986 5.679 23 HG2 B3A 3 HB2 B3A 3 8.201 1.625 5.409 24 HG3 B3A 3 HB3 B3A 3 7.553 3.234 5.701 25 HB B3A 3 HA B3A 3 8.512 4.019 3.662 26 H B3A 3 HN B3A 3 6.806 1.717 3.205 27 HA1 B3A 3 HQ1 B3A 3 9.517 1.228 4.255 28 HA2 B3A 3 HQ2 B3A 3 10.450 2.726 4.243 29 HN UVR 4 HN UVR 4 9.120 0.151 2.358 30 HA UVR 4 HA UVR 4 11.558 0.367 0.820 31 HB1 UVR 4 HB1 UVR 4 11.010 -1.761 2.148 32 HB2 UVR 4 HB2 UVR 4 11.516 -1.955 0.480 33 HG1 UVR 4 HG1 UVR 4 9.751 -3.428 0.661 34 HG2 UVR 4 HG2 UVR 4 8.998 -2.010 -0.063 35 HD1 UVR 4 HD1 UVR 4 7.646 -3.009 1.749 36 HD2 UVR 4 HD2 UVR 4 8.095 -1.335 2.068 37 HE1 UVR 4 HE1 UVR 4 9.732 -1.968 3.648 38 HE2 UVR 4 HE2 UVR 4 9.683 -3.655 3.133 39 HF1 UVR 4 HF1 UVR 4 8.402 -3.818 5.017 40 HF2 UVR 4 HF2 UVR 4 7.134 -3.398 3.856 41 HY1 UVR 4 HY1 UVR 4 9.083 -0.206 5.584 42 HY2 UVR 4 HY2 UVR 4 9.692 -1.818 5.999 43 HZ1 UVR 4 HZ1 UVR 4 8.454 -0.008 7.822 44 HZ2 UVR 4 HZ2 UVR 4 8.636 -1.711 8.138 45 HZ3 UVR 4 HZ3 UVR 4 7.255 -0.859 7.506 Start of MODEL 23 1 H1 TRP 1 HN TRP 1 8.113 -0.045 0.628 2 HA TRP 1 HA TRP 1 8.133 1.125 -2.026 3 HB2 TRP 1 HB2 TRP 1 6.804 -1.191 -1.279 4 HB3 TRP 1 HB1 TRP 1 5.581 0.074 -1.493 5 HD1 TRP 1 HD1 TRP 1 5.116 0.841 -3.846 6 HE1 TRP 1 HE1 TRP 1 5.987 0.227 -6.207 7 HE3 TRP 1 HE3 TRP 1 9.147 -1.696 -2.404 8 HZ2 TRP 1 HZ2 TRP 1 8.230 -1.182 -7.274 9 HZ3 TRP 1 HZ3 TRP 1 10.680 -2.664 -4.098 10 HH2 TRP 1 HH2 TRP 1 10.228 -2.391 -6.489 11 H LEU 2 HN LEU 2 6.042 0.791 0.811 12 HA LEU 2 HA LEU 2 5.106 3.488 0.663 13 HB2 LEU 2 HB2 LEU 2 4.575 1.131 2.328 14 HB3 LEU 2 HB1 LEU 2 4.486 2.657 3.186 15 HG LEU 2 HG LEU 2 2.967 2.196 0.632 16 HD11 LEU 2 HD11 LEU 2 1.854 1.782 3.394 17 HD12 LEU 2 HD12 LEU 2 2.437 0.459 2.384 18 HD13 LEU 2 HD13 LEU 2 1.082 1.450 1.843 19 HD21 LEU 2 HD21 LEU 2 1.923 4.157 1.080 20 HD22 LEU 2 HD22 LEU 2 3.431 4.484 1.934 21 HD23 LEU 2 HD23 LEU 2 2.014 3.934 2.827 22 HG1 B3A 3 HB1 B3A 3 7.510 3.141 5.751 23 HG2 B3A 3 HB2 B3A 3 9.251 2.885 5.743 24 HG3 B3A 3 HB3 B3A 3 8.154 1.537 5.409 25 HB B3A 3 HA B3A 3 8.509 3.991 3.754 26 H B3A 3 HN B3A 3 6.748 1.744 3.248 27 HA1 B3A 3 HQ1 B3A 3 9.466 1.164 4.252 28 HA2 B3A 3 HQ2 B3A 3 10.419 2.647 4.317 29 HN UVR 4 HN UVR 4 9.089 0.165 2.310 30 HA UVR 4 HA UVR 4 11.550 0.430 0.812 31 HB1 UVR 4 HB1 UVR 4 10.046 -1.852 1.866 32 HB2 UVR 4 HB2 UVR 4 11.750 -1.731 1.460 33 HG1 UVR 4 HG1 UVR 4 9.535 -2.171 -0.527 34 HG2 UVR 4 HG2 UVR 4 10.570 -3.432 0.144 35 HD1 UVR 4 HD1 UVR 4 11.680 -1.043 -1.307 36 HD2 UVR 4 HD2 UVR 4 11.215 -2.527 -2.143 37 HE1 UVR 4 HE1 UVR 4 13.344 -3.137 -1.754 38 HE2 UVR 4 HE2 UVR 4 12.742 -3.527 -0.142 39 HF1 UVR 4 HF1 UVR 4 13.277 -0.868 0.115 40 HF2 UVR 4 HF2 UVR 4 14.541 -1.374 -1.015 41 HY1 UVR 4 HY1 UVR 4 15.290 -2.166 2.908 42 HY2 UVR 4 HY2 UVR 4 13.582 -1.756 2.672 43 HZ1 UVR 4 HZ1 UVR 4 15.235 0.269 3.065 44 HZ2 UVR 4 HZ2 UVR 4 14.267 0.435 1.627 45 HZ3 UVR 4 HZ3 UVR 4 15.945 -0.013 1.770 Start of MODEL 24 1 H1 TRP 1 HN TRP 1 8.109 0.023 0.646 2 HA TRP 1 HA TRP 1 8.180 1.192 -2.002 3 HB2 TRP 1 HB2 TRP 1 6.826 -1.147 -1.298 4 HB3 TRP 1 HB1 TRP 1 5.630 0.119 -1.629 5 HD1 TRP 1 HD1 TRP 1 5.310 0.781 -4.029 6 HE1 TRP 1 HE1 TRP 1 6.371 0.136 -6.303 7 HE3 TRP 1 HE3 TRP 1 9.292 -1.600 -2.226 8 HZ2 TRP 1 HZ2 TRP 1 8.728 -1.231 -7.164 9 HZ3 TRP 1 HZ3 TRP 1 10.972 -2.562 -3.778 10 HH2 TRP 1 HH2 TRP 1 10.693 -2.360 -6.202 11 H LEU 2 HN LEU 2 6.074 0.780 0.810 12 HA LEU 2 HA LEU 2 5.063 3.452 0.684 13 HB2 LEU 2 HB2 LEU 2 4.869 1.359 2.842 14 HB3 LEU 2 HB1 LEU 2 4.057 2.911 2.888 15 HG LEU 2 HG LEU 2 3.150 1.976 0.516 16 HD11 LEU 2 HD11 LEU 2 2.848 -0.495 2.081 17 HD12 LEU 2 HD12 LEU 2 4.453 -0.218 1.403 18 HD13 LEU 2 HD13 LEU 2 3.044 -0.263 0.344 19 HD21 LEU 2 HD21 LEU 2 2.142 1.938 3.299 20 HD22 LEU 2 HD22 LEU 2 1.239 1.006 2.106 21 HD23 LEU 2 HD23 LEU 2 1.493 2.734 1.865 22 HG1 B3A 3 HB1 B3A 3 7.550 3.196 5.728 23 HG2 B3A 3 HB2 B3A 3 9.292 2.950 5.702 24 HG3 B3A 3 HB3 B3A 3 8.198 1.591 5.410 25 HB B3A 3 HA B3A 3 8.514 4.013 3.702 26 H B3A 3 HN B3A 3 6.775 1.737 3.244 27 HA1 B3A 3 HQ1 B3A 3 9.502 1.207 4.249 28 HA2 B3A 3 HQ2 B3A 3 10.444 2.700 4.260 29 HN UVR 4 HN UVR 4 9.115 0.145 2.360 30 HA UVR 4 HA UVR 4 11.558 0.356 0.827 31 HB1 UVR 4 HB1 UVR 4 11.139 -1.766 2.060 32 HB2 UVR 4 HB2 UVR 4 11.299 -1.993 0.324 33 HG1 UVR 4 HG1 UVR 4 8.833 -2.052 0.145 34 HG2 UVR 4 HG2 UVR 4 8.737 -1.942 1.904 35 HD1 UVR 4 HD1 UVR 4 9.522 -4.072 2.222 36 HD2 UVR 4 HD2 UVR 4 10.426 -4.079 0.706 37 HE1 UVR 4 HE1 UVR 4 8.684 -4.866 -0.475 38 HE2 UVR 4 HE2 UVR 4 7.522 -3.849 0.379 39 HF1 UVR 4 HF1 UVR 4 6.847 -5.898 1.140 40 HF2 UVR 4 HF2 UVR 4 8.077 -5.536 2.359 41 HY1 UVR 4 HY1 UVR 4 7.728 -6.972 -1.031 42 HY2 UVR 4 HY2 UVR 4 7.898 -8.568 -0.279 43 HZ1 UVR 4 HZ1 UVR 4 9.802 -8.814 -1.624 44 HZ2 UVR 4 HZ2 UVR 4 10.582 -7.536 -0.732 45 HZ3 UVR 4 HZ3 UVR 4 9.679 -7.438 -2.218 Start of MODEL 25 1 H1 TRP 1 HN TRP 1 8.107 0.000 0.636 2 HA TRP 1 HA TRP 1 8.162 1.165 -2.016 3 HB2 TRP 1 HB2 TRP 1 6.811 -1.167 -1.284 4 HB3 TRP 1 HB1 TRP 1 5.614 0.099 -1.614 5 HD1 TRP 1 HD1 TRP 1 5.278 0.748 -4.017 6 HE1 TRP 1 HE1 TRP 1 6.321 0.087 -6.294 7 HE3 TRP 1 HE3 TRP 1 9.266 -1.635 -2.227 8 HZ2 TRP 1 HZ2 TRP 1 8.668 -1.293 -7.163 9 HZ3 TRP 1 HZ3 TRP 1 10.933 -2.610 -3.784 10 HH2 TRP 1 HH2 TRP 1 10.637 -2.423 -6.207 11 H LEU 2 HN LEU 2 6.084 0.784 0.821 12 HA LEU 2 HA LEU 2 5.088 3.463 0.675 13 HB2 LEU 2 HB2 LEU 2 4.675 1.126 2.441 14 HB3 LEU 2 HB1 LEU 2 4.427 2.706 3.160 15 HG LEU 2 HG LEU 2 3.038 1.830 0.633 16 HD11 LEU 2 HD11 LEU 2 2.032 0.334 1.999 17 HD12 LEU 2 HD12 LEU 2 1.090 1.750 2.464 18 HD13 LEU 2 HD13 LEU 2 2.445 1.226 3.464 19 HD21 LEU 2 HD21 LEU 2 1.755 3.729 0.837 20 HD22 LEU 2 HD22 LEU 2 3.319 4.306 1.414 21 HD23 LEU 2 HD23 LEU 2 2.056 3.878 2.569 22 HG1 B3A 3 HB1 B3A 3 7.531 3.170 5.748 23 HG2 B3A 3 HB2 B3A 3 9.272 2.916 5.730 24 HG3 B3A 3 HB3 B3A 3 8.175 1.565 5.416 25 HB B3A 3 HA B3A 3 8.514 4.004 3.736 26 H B3A 3 HN B3A 3 6.754 1.748 3.262 27 HA1 B3A 3 HQ1 B3A 3 9.479 1.183 4.254 28 HA2 B3A 3 HQ2 B3A 3 10.432 2.668 4.298 29 HN UVR 4 HN UVR 4 9.091 0.163 2.330 30 HA UVR 4 HA UVR 4 11.551 0.397 0.820 31 HB1 UVR 4 HB1 UVR 4 11.428 -1.936 0.383 32 HB2 UVR 4 HB2 UVR 4 9.750 -2.012 0.902 33 HG1 UVR 4 HG1 UVR 4 10.873 -2.971 2.673 34 HG2 UVR 4 HG2 UVR 4 10.675 -1.300 3.207 35 HD1 UVR 4 HD1 UVR 4 12.878 -1.352 3.601 36 HD2 UVR 4 HD2 UVR 4 13.050 -1.196 1.851 37 HE1 UVR 4 HE1 UVR 4 12.677 -3.887 2.147 38 HE2 UVR 4 HE2 UVR 4 13.596 -3.481 3.599 39 HF1 UVR 4 HF1 UVR 4 14.476 -2.478 0.914 40 HF2 UVR 4 HF2 UVR 4 14.886 -4.115 1.446 41 HY1 UVR 4 HY1 UVR 4 17.363 -2.914 3.959 42 HY2 UVR 4 HY2 UVR 4 17.236 -4.083 2.634 43 HZ1 UVR 4 HZ1 UVR 4 16.454 -5.170 4.758 44 HZ2 UVR 4 HZ2 UVR 4 15.010 -4.877 3.829 45 HZ3 UVR 4 HZ3 UVR 4 15.616 -4.005 5.209 Start of MODEL 26 1 H1 TRP 1 HN TRP 1 8.114 -0.059 0.625 2 HA TRP 1 HA TRP 1 8.122 1.105 -2.032 3 HB2 TRP 1 HB2 TRP 1 6.763 -1.189 -1.206 4 HB3 TRP 1 HB1 TRP 1 5.572 0.084 -1.528 5 HD1 TRP 1 HD1 TRP 1 5.171 0.685 -3.933 6 HE1 TRP 1 HE1 TRP 1 6.131 -0.046 -6.226 7 HE3 TRP 1 HE3 TRP 1 9.180 -1.715 -2.215 8 HZ2 TRP 1 HZ2 TRP 1 8.428 -1.480 -7.135 9 HZ3 TRP 1 HZ3 TRP 1 10.781 -2.752 -3.800 10 HH2 TRP 1 HH2 TRP 1 10.411 -2.617 -6.216 11 H LEU 2 HN LEU 2 6.042 0.794 0.815 12 HA LEU 2 HA LEU 2 5.117 3.495 0.657 13 HB2 LEU 2 HB2 LEU 2 4.689 1.207 2.513 14 HB3 LEU 2 HB1 LEU 2 4.346 2.827 3.091 15 HG LEU 2 HG LEU 2 3.115 1.683 0.589 16 HD11 LEU 2 HD11 LEU 2 1.661 1.926 3.187 17 HD12 LEU 2 HD12 LEU 2 2.619 0.486 2.839 18 HD13 LEU 2 HD13 LEU 2 1.284 0.936 1.777 19 HD21 LEU 2 HD21 LEU 2 2.376 4.039 2.322 20 HD22 LEU 2 HD22 LEU 2 1.511 3.496 0.884 21 HD23 LEU 2 HD23 LEU 2 3.153 4.122 0.740 22 HG1 B3A 3 HB1 B3A 3 7.503 3.127 5.755 23 HG2 B3A 3 HB2 B3A 3 9.243 2.869 5.752 24 HG3 B3A 3 HB3 B3A 3 8.146 1.526 5.408 25 HB B3A 3 HA B3A 3 8.510 3.986 3.766 26 H B3A 3 HN B3A 3 6.740 1.747 3.252 27 HA1 B3A 3 HQ1 B3A 3 9.458 1.154 4.254 28 HA2 B3A 3 HQ2 B3A 3 10.415 2.634 4.331 29 HN UVR 4 HN UVR 4 9.088 0.166 2.306 30 HA UVR 4 HA UVR 4 11.551 0.437 0.811 31 HB1 UVR 4 HB1 UVR 4 10.041 -1.855 1.841 32 HB2 UVR 4 HB2 UVR 4 11.747 -1.730 1.444 33 HG1 UVR 4 HG1 UVR 4 10.933 -1.843 -1.013 34 HG2 UVR 4 HG2 UVR 4 9.457 -2.500 -0.304 35 HD1 UVR 4 HD1 UVR 4 12.237 -3.596 0.108 36 HD2 UVR 4 HD2 UVR 4 11.018 -4.273 -0.974 37 HE1 UVR 4 HE1 UVR 4 10.211 -3.857 1.841 38 HE2 UVR 4 HE2 UVR 4 11.386 -5.138 1.534 39 HF1 UVR 4 HF1 UVR 4 9.821 -6.029 -0.215 40 HF2 UVR 4 HF2 UVR 4 8.625 -4.854 0.352 41 HY1 UVR 4 HY1 UVR 4 9.574 -8.129 2.895 42 HY2 UVR 4 HY2 UVR 4 10.928 -7.012 2.653 43 HZ1 UVR 4 HZ1 UVR 4 10.381 -9.352 1.084 44 HZ2 UVR 4 HZ2 UVR 4 11.505 -8.105 0.619 45 HZ3 UVR 4 HZ3 UVR 4 9.837 -8.299 0.159 Start of MODEL 27 1 H1 TRP 1 HN TRP 1 8.115 0.144 0.686 2 HA TRP 1 HA TRP 1 8.234 1.270 -1.968 3 HB2 TRP 1 HB2 TRP 1 6.900 -1.109 -1.385 4 HB3 TRP 1 HB1 TRP 1 5.687 0.144 -1.704 5 HD1 TRP 1 HD1 TRP 1 5.436 0.911 -4.088 6 HE1 TRP 1 HE1 TRP 1 6.566 0.358 -6.352 7 HE3 TRP 1 HE3 TRP 1 9.378 -1.515 -2.259 8 HZ2 TRP 1 HZ2 TRP 1 8.956 -0.963 -7.193 9 HZ3 TRP 1 HZ3 TRP 1 11.109 -2.409 -3.794 10 HH2 TRP 1 HH2 TRP 1 10.900 -2.118 -6.217 11 H LEU 2 HN LEU 2 6.098 0.773 0.806 12 HA LEU 2 HA LEU 2 5.023 3.420 0.706 13 HB2 LEU 2 HB2 LEU 2 4.900 1.306 2.848 14 HB3 LEU 2 HB1 LEU 2 4.055 2.840 2.920 15 HG LEU 2 HG LEU 2 2.960 2.085 0.694 16 HD11 LEU 2 HD11 LEU 2 4.120 0.197 0.041 17 HD12 LEU 2 HD12 LEU 2 2.696 -0.492 0.820 18 HD13 LEU 2 HD13 LEU 2 4.232 -0.430 1.686 19 HD21 LEU 2 HD21 LEU 2 1.463 0.472 2.219 20 HD22 LEU 2 HD22 LEU 2 1.413 2.232 2.338 21 HD23 LEU 2 HD23 LEU 2 2.377 1.298 3.481 22 HG1 B3A 3 HB1 B3A 3 7.582 3.229 5.714 23 HG2 B3A 3 HB2 B3A 3 9.325 2.991 5.665 24 HG3 B3A 3 HB3 B3A 3 8.234 1.623 5.404 25 HB B3A 3 HA B3A 3 8.512 4.026 3.665 26 H B3A 3 HN B3A 3 6.793 1.730 3.240 27 HA1 B3A 3 HQ1 B3A 3 9.533 1.241 4.234 28 HA2 B3A 3 HQ2 B3A 3 10.461 2.741 4.206 29 HN UVR 4 HN UVR 4 9.146 0.129 2.395 30 HA UVR 4 HA UVR 4 11.562 0.329 0.826 31 HB1 UVR 4 HB1 UVR 4 11.218 -1.763 2.072 32 HB2 UVR 4 HB2 UVR 4 11.245 -2.040 0.337 33 HG1 UVR 4 HG1 UVR 4 8.585 -1.570 1.502 34 HG2 UVR 4 HG2 UVR 4 9.394 -3.053 2.010 35 HD1 UVR 4 HD1 UVR 4 9.841 -3.038 -0.694 36 HD2 UVR 4 HD2 UVR 4 8.223 -2.347 -0.573 37 HE1 UVR 4 HE1 UVR 4 9.140 -4.974 0.591 38 HE2 UVR 4 HE2 UVR 4 8.090 -4.759 -0.810 39 HF1 UVR 4 HF1 UVR 4 6.929 -3.286 1.301 40 HF2 UVR 4 HF2 UVR 4 7.390 -4.859 1.968 41 HY1 UVR 4 HY1 UVR 4 3.864 -5.002 0.125 42 HY2 UVR 4 HY2 UVR 4 4.583 -3.393 -0.067 43 HZ1 UVR 4 HZ1 UVR 4 5.073 -4.317 2.655 44 HZ2 UVR 4 HZ2 UVR 4 3.360 -4.341 2.339 45 HZ3 UVR 4 HZ3 UVR 4 4.467 -2.999 2.261 Start of MODEL 28 1 H1 TRP 1 HN TRP 1 8.106 -0.012 0.633 2 HA TRP 1 HA TRP 1 8.156 1.154 -2.019 3 HB2 TRP 1 HB2 TRP 1 6.794 -1.168 -1.265 4 HB3 TRP 1 HB1 TRP 1 5.607 0.101 -1.609 5 HD1 TRP 1 HD1 TRP 1 5.276 0.723 -4.019 6 HE1 TRP 1 HE1 TRP 1 6.320 0.034 -6.288 7 HE3 TRP 1 HE3 TRP 1 9.254 -1.651 -2.199 8 HZ2 TRP 1 HZ2 TRP 1 8.664 -1.361 -7.139 9 HZ3 TRP 1 HZ3 TRP 1 10.920 -2.648 -3.743 10 HH2 TRP 1 HH2 TRP 1 10.629 -2.485 -6.169 11 H LEU 2 HN LEU 2 6.075 0.784 0.818 12 HA LEU 2 HA LEU 2 5.091 3.467 0.673 13 HB2 LEU 2 HB2 LEU 2 4.837 1.309 2.752 14 HB3 LEU 2 HB1 LEU 2 4.160 2.914 2.958 15 HG LEU 2 HG LEU 2 3.414 1.375 0.515 16 HD11 LEU 2 HD11 LEU 2 3.176 -0.266 2.298 17 HD12 LEU 2 HD12 LEU 2 1.598 0.271 1.722 18 HD13 LEU 2 HD13 LEU 2 2.236 0.885 3.247 19 HD21 LEU 2 HD21 LEU 2 1.510 2.898 2.198 20 HD22 LEU 2 HD22 LEU 2 1.636 2.785 0.443 21 HD23 LEU 2 HD23 LEU 2 2.750 3.814 1.343 22 HG1 B3A 3 HB1 B3A 3 7.524 3.166 5.747 23 HG2 B3A 3 HB2 B3A 3 9.265 2.912 5.735 24 HG3 B3A 3 HB3 B3A 3 8.169 1.562 5.416 25 HB B3A 3 HA B3A 3 8.515 4.001 3.739 26 H B3A 3 HN B3A 3 6.754 1.747 3.259 27 HA1 B3A 3 HQ1 B3A 3 9.476 1.179 4.258 28 HA2 B3A 3 HQ2 B3A 3 10.428 2.663 4.306 29 HN UVR 4 HN UVR 4 9.088 0.166 2.326 30 HA UVR 4 HA UVR 4 11.549 0.404 0.819 31 HB1 UVR 4 HB1 UVR 4 10.698 -2.026 0.118 32 HB2 UVR 4 HB2 UVR 4 9.867 -1.899 1.663 33 HG1 UVR 4 HG1 UVR 4 12.100 -1.347 2.690 34 HG2 UVR 4 HG2 UVR 4 12.825 -1.801 1.146 35 HD1 UVR 4 HD1 UVR 4 12.514 -4.000 1.502 36 HD2 UVR 4 HD2 UVR 4 10.920 -3.757 2.220 37 HE1 UVR 4 HE1 UVR 4 13.499 -3.140 3.647 38 HE2 UVR 4 HE2 UVR 4 12.658 -4.686 3.776 39 HF1 UVR 4 HF1 UVR 4 11.117 -2.188 4.290 40 HF2 UVR 4 HF2 UVR 4 12.241 -2.760 5.530 41 HY1 UVR 4 HY1 UVR 4 8.569 -4.614 5.313 42 HY2 UVR 4 HY2 UVR 4 9.026 -4.048 3.697 43 HZ1 UVR 4 HZ1 UVR 4 7.876 -2.447 5.805 44 HZ2 UVR 4 HZ2 UVR 4 8.546 -1.808 4.329 45 HZ3 UVR 4 HZ3 UVR 4 9.312 -2.006 5.880 Start of MODEL 29 1 H1 TRP 1 HN TRP 1 8.110 -0.023 0.633 2 HA TRP 1 HA TRP 1 8.145 1.139 -2.023 3 HB2 TRP 1 HB2 TRP 1 6.790 -1.177 -1.247 4 HB3 TRP 1 HB1 TRP 1 5.596 0.091 -1.575 5 HD1 TRP 1 HD1 TRP 1 7.945 -2.168 -3.254 6 HE1 TRP 1 HE1 TRP 1 7.922 -1.768 -5.813 7 HE3 TRP 1 HE3 TRP 1 5.581 2.212 -3.196 8 HZ2 TRP 1 HZ2 TRP 1 6.996 0.287 -7.569 9 HZ3 TRP 1 HZ3 TRP 1 5.144 3.416 -5.319 10 HH2 TRP 1 HH2 TRP 1 5.858 2.470 -7.462 11 H LEU 2 HN LEU 2 6.065 0.788 0.818 12 HA LEU 2 HA LEU 2 5.100 3.477 0.666 13 HB2 LEU 2 HB2 LEU 2 4.734 1.203 2.564 14 HB3 LEU 2 HB1 LEU 2 4.313 2.826 3.078 15 HG LEU 2 HG LEU 2 3.176 1.585 0.582 16 HD11 LEU 2 HD11 LEU 2 2.192 1.431 3.417 17 HD12 LEU 2 HD12 LEU 2 2.475 0.111 2.283 18 HD13 LEU 2 HD13 LEU 2 1.130 1.223 2.025 19 HD21 LEU 2 HD21 LEU 2 1.339 3.318 1.467 20 HD22 LEU 2 HD22 LEU 2 2.647 3.776 0.376 21 HD23 LEU 2 HD23 LEU 2 2.791 4.088 2.106 22 HG1 B3A 3 HB1 B3A 3 7.518 3.153 5.749 23 HG2 B3A 3 HB2 B3A 3 9.259 2.899 5.739 24 HG3 B3A 3 HB3 B3A 3 8.163 1.549 5.412 25 HB B3A 3 HA B3A 3 8.512 3.997 3.748 26 H B3A 3 HN B3A 3 6.750 1.747 3.257 27 HA1 B3A 3 HQ1 B3A 3 9.471 1.172 4.256 28 HA2 B3A 3 HQ2 B3A 3 10.425 2.656 4.311 29 HN UVR 4 HN UVR 4 9.092 0.163 2.323 30 HA UVR 4 HA UVR 4 11.551 0.413 0.815 31 HB1 UVR 4 HB1 UVR 4 10.935 -1.997 0.123 32 HB2 UVR 4 HB2 UVR 4 9.785 -1.933 1.452 33 HG1 UVR 4 HG1 UVR 4 12.522 -1.116 2.133 34 HG2 UVR 4 HG2 UVR 4 12.330 -2.808 1.671 35 HD1 UVR 4 HD1 UVR 4 11.744 -3.141 3.806 36 HD2 UVR 4 HD2 UVR 4 10.200 -2.419 3.348 37 HE1 UVR 4 HE1 UVR 4 10.759 -1.148 5.182 38 HE2 UVR 4 HE2 UVR 4 11.429 -0.172 3.874 39 HF1 UVR 4 HF1 UVR 4 13.638 -1.095 4.275 40 HF2 UVR 4 HF2 UVR 4 12.987 -2.164 5.526 41 HY1 UVR 4 HY1 UVR 4 12.285 1.428 4.779 42 HY2 UVR 4 HY2 UVR 4 13.931 1.718 5.369 43 HZ1 UVR 4 HZ1 UVR 4 13.040 2.322 7.606 44 HZ2 UVR 4 HZ2 UVR 4 11.413 1.915 7.138 45 HZ3 UVR 4 HZ3 UVR 4 12.401 3.247 6.608 Start of MODEL 30 1 H1 TRP 1 HN TRP 1 8.115 -0.043 0.630 2 HA TRP 1 HA TRP 1 8.127 1.117 -2.027 3 HB2 TRP 1 HB2 TRP 1 6.775 -1.186 -1.217 4 HB3 TRP 1 HB1 TRP 1 5.580 0.084 -1.534 5 HD1 TRP 1 HD1 TRP 1 7.907 -2.187 -3.236 6 HE1 TRP 1 HE1 TRP 1 7.838 -1.804 -5.797 7 HE3 TRP 1 HE3 TRP 1 5.533 2.184 -3.165 8 HZ2 TRP 1 HZ2 TRP 1 6.874 0.236 -7.550 9 HZ3 TRP 1 HZ3 TRP 1 5.052 3.373 -5.288 10 HH2 TRP 1 HH2 TRP 1 5.732 2.415 -7.436 11 H LEU 2 HN LEU 2 6.043 0.793 0.814 12 HA LEU 2 HA LEU 2 5.110 3.492 0.660 13 HB2 LEU 2 HB2 LEU 2 4.830 1.403 2.811 14 HB3 LEU 2 HB1 LEU 2 4.083 2.988 2.873 15 HG LEU 2 HG LEU 2 3.445 1.525 0.424 16 HD11 LEU 2 HD11 LEU 2 2.507 0.411 3.063 17 HD12 LEU 2 HD12 LEU 2 3.606 -0.387 1.937 18 HD13 LEU 2 HD13 LEU 2 1.936 -0.074 1.467 19 HD21 LEU 2 HD21 LEU 2 1.738 2.765 2.579 20 HD22 LEU 2 HD22 LEU 2 1.199 2.266 0.975 21 HD23 LEU 2 HD23 LEU 2 2.344 3.597 1.146 22 HG1 B3A 3 HB1 B3A 3 8.150 1.535 5.409 23 HG2 B3A 3 HB2 B3A 3 7.505 3.137 5.750 24 HG3 B3A 3 HB3 B3A 3 9.247 2.882 5.747 25 HB B3A 3 HA B3A 3 8.510 3.989 3.757 26 H B3A 3 HN B3A 3 6.746 1.745 3.250 27 HA1 B3A 3 HQ1 B3A 3 9.465 1.163 4.258 28 HA2 B3A 3 HQ2 B3A 3 10.419 2.646 4.323 29 HN UVR 4 HN UVR 4 9.092 0.163 2.315 30 HA UVR 4 HA UVR 4 11.552 0.426 0.810 31 HB1 UVR 4 HB1 UVR 4 11.227 -1.946 0.200 32 HB2 UVR 4 HB2 UVR 4 9.748 -1.973 1.150 33 HG1 UVR 4 HG1 UVR 4 10.897 -2.494 2.964 34 HG2 UVR 4 HG2 UVR 4 11.860 -1.024 2.803 35 HD1 UVR 4 HD1 UVR 4 13.414 -2.793 2.794 36 HD2 UVR 4 HD2 UVR 4 13.256 -2.299 1.107 37 HE1 UVR 4 HE1 UVR 4 13.209 -4.663 1.103 38 HE2 UVR 4 HE2 UVR 4 11.541 -4.139 0.858 39 HF1 UVR 4 HF1 UVR 4 11.567 -5.947 2.457 40 HF2 UVR 4 HF2 UVR 4 11.140 -4.448 3.294 41 HY1 UVR 4 HY1 UVR 4 14.142 -6.442 2.336 42 HY2 UVR 4 HY2 UVR 4 14.816 -6.416 3.976 43 HZ1 UVR 4 HZ1 UVR 4 15.737 -4.124 3.548 44 HZ2 UVR 4 HZ2 UVR 4 15.071 -4.116 1.939 45 HZ3 UVR 4 HZ3 UVR 4 16.363 -5.092 2.581 Start of MODEL 31 1 H1 TRP 1 HN TRP 1 8.118 -0.022 0.643 2 HA TRP 1 HA TRP 1 8.147 1.146 -2.009 3 HB2 TRP 1 HB2 TRP 1 6.776 -1.159 -1.225 4 HB3 TRP 1 HB1 TRP 1 5.593 0.121 -1.554 5 HD1 TRP 1 HD1 TRP 1 7.922 -2.162 -3.232 6 HE1 TRP 1 HE1 TRP 1 7.894 -1.771 -5.792 7 HE3 TRP 1 HE3 TRP 1 5.587 2.232 -3.181 8 HZ2 TRP 1 HZ2 TRP 1 6.976 0.284 -7.552 9 HZ3 TRP 1 HZ3 TRP 1 5.152 3.433 -5.307 10 HH2 TRP 1 HH2 TRP 1 5.853 2.475 -7.449 11 H LEU 2 HN LEU 2 6.011 0.790 0.791 12 HA LEU 2 HA LEU 2 5.081 3.485 0.666 13 HB2 LEU 2 HB2 LEU 2 4.846 1.724 3.076 14 HB3 LEU 2 HB1 LEU 2 3.766 2.998 2.542 15 HG LEU 2 HG LEU 2 3.534 1.280 0.464 16 HD11 LEU 2 HD11 LEU 2 3.362 -0.700 2.616 17 HD12 LEU 2 HD12 LEU 2 5.004 -0.228 2.180 18 HD13 LEU 2 HD13 LEU 2 3.917 -0.873 0.951 19 HD21 LEU 2 HD21 LEU 2 1.387 0.930 1.212 20 HD22 LEU 2 HD22 LEU 2 1.841 2.364 2.132 21 HD23 LEU 2 HD23 LEU 2 1.882 0.775 2.897 22 HG1 B3A 3 HB1 B3A 3 9.264 2.930 5.713 23 HG2 B3A 3 HB2 B3A 3 8.176 1.571 5.404 24 HG3 B3A 3 HB3 B3A 3 7.520 3.172 5.720 25 HB B3A 3 HA B3A 3 8.508 3.998 3.709 26 H B3A 3 HN B3A 3 6.783 1.721 3.207 27 HA1 B3A 3 HQ1 B3A 3 9.491 1.191 4.254 28 HA2 B3A 3 HQ2 B3A 3 10.432 2.684 4.284 29 HN UVR 4 HN UVR 4 9.109 0.153 2.334 30 HA UVR 4 HA UVR 4 11.562 0.390 0.814 31 HB1 UVR 4 HB1 UVR 4 11.476 -1.931 0.405 32 HB2 UVR 4 HB2 UVR 4 9.772 -2.021 0.826 33 HG1 UVR 4 HG1 UVR 4 10.219 -1.867 3.125 34 HG2 UVR 4 HG2 UVR 4 11.874 -1.323 2.849 35 HD1 UVR 4 HD1 UVR 4 11.809 -3.661 3.570 36 HD2 UVR 4 HD2 UVR 4 12.460 -3.505 1.937 37 HE1 UVR 4 HE1 UVR 4 10.955 -5.359 1.942 38 HE2 UVR 4 HE2 UVR 4 10.179 -4.040 1.063 39 HF1 UVR 4 HF1 UVR 4 9.313 -3.576 3.604 40 HF2 UVR 4 HF2 UVR 4 9.407 -5.342 3.579 41 HY1 UVR 4 HY1 UVR 4 8.203 -6.594 1.810 42 HY2 UVR 4 HY2 UVR 4 7.955 -5.612 0.356 43 HZ1 UVR 4 HZ1 UVR 4 5.569 -5.330 0.913 44 HZ2 UVR 4 HZ2 UVR 4 5.763 -6.081 2.472 45 HZ3 UVR 4 HZ3 UVR 4 5.819 -6.812 0.892 Start of MODEL 32 1 H1 TRP 1 HN TRP 1 8.108 -0.024 0.631 2 HA TRP 1 HA TRP 1 8.147 1.143 -2.023 3 HB2 TRP 1 HB2 TRP 1 6.784 -1.172 -1.248 4 HB3 TRP 1 HB1 TRP 1 5.597 0.100 -1.588 5 HD1 TRP 1 HD1 TRP 1 5.253 0.718 -3.999 6 HE1 TRP 1 HE1 TRP 1 6.276 0.014 -6.273 7 HE3 TRP 1 HE3 TRP 1 9.226 -1.674 -2.198 8 HZ2 TRP 1 HZ2 TRP 1 8.603 -1.403 -7.134 9 HZ3 TRP 1 HZ3 TRP 1 10.874 -2.690 -3.748 10 HH2 TRP 1 HH2 TRP 1 10.566 -2.538 -6.173 11 H LEU 2 HN LEU 2 6.071 0.786 0.819 12 HA LEU 2 HA LEU 2 5.096 3.471 0.670 13 HB2 LEU 2 HB2 LEU 2 4.846 1.351 2.791 14 HB3 LEU 2 HB1 LEU 2 4.117 2.940 2.915 15 HG LEU 2 HG LEU 2 3.434 1.486 0.453 16 HD11 LEU 2 HD11 LEU 2 3.561 -0.210 2.456 17 HD12 LEU 2 HD12 LEU 2 2.211 -0.237 1.323 18 HD13 LEU 2 HD13 LEU 2 2.025 0.539 2.896 19 HD21 LEU 2 HD21 LEU 2 2.498 3.674 1.720 20 HD22 LEU 2 HD22 LEU 2 1.384 2.452 2.335 21 HD23 LEU 2 HD23 LEU 2 1.544 2.705 0.597 22 HG1 B3A 3 HB1 B3A 3 7.521 3.162 5.748 23 HG2 B3A 3 HB2 B3A 3 9.262 2.907 5.738 24 HG3 B3A 3 HB3 B3A 3 8.165 1.557 5.416 25 HB B3A 3 HA B3A 3 8.515 4.000 3.743 26 H B3A 3 HN B3A 3 6.752 1.748 3.259 27 HA1 B3A 3 HQ1 B3A 3 9.472 1.176 4.259 28 HA2 B3A 3 HQ2 B3A 3 10.426 2.660 4.310 29 HN UVR 4 HN UVR 4 9.088 0.164 2.322 30 HA UVR 4 HA UVR 4 11.550 0.410 0.817 31 HB1 UVR 4 HB1 UVR 4 11.112 -1.976 0.171 32 HB2 UVR 4 HB2 UVR 4 9.737 -1.961 1.266 33 HG1 UVR 4 HG1 UVR 4 11.298 -1.426 3.125 34 HG2 UVR 4 HG2 UVR 4 12.638 -1.632 1.994 35 HD1 UVR 4 HD1 UVR 4 12.496 -3.870 2.045 36 HD2 UVR 4 HD2 UVR 4 10.733 -3.854 2.001 37 HE1 UVR 4 HE1 UVR 4 12.374 -3.239 4.454 38 HE2 UVR 4 HE2 UVR 4 11.685 -4.823 4.089 39 HF1 UVR 4 HF1 UVR 4 9.896 -4.108 5.247 40 HF2 UVR 4 HF2 UVR 4 9.520 -3.157 3.803 41 HY1 UVR 4 HY1 UVR 4 11.314 -1.124 7.089 42 HY2 UVR 4 HY2 UVR 4 12.442 -2.095 6.127 43 HZ1 UVR 4 HZ1 UVR 4 11.998 -3.446 8.124 44 HZ2 UVR 4 HZ2 UVR 4 10.866 -4.135 6.994 45 HZ3 UVR 4 HZ3 UVR 4 10.567 -3.019 8.296 Start of MODEL 33 1 H1 TRP 1 HN TRP 1 8.111 -0.026 0.633 2 HA TRP 1 HA TRP 1 8.146 1.140 -2.020 3 HB2 TRP 1 HB2 TRP 1 6.787 -1.173 -1.249 4 HB3 TRP 1 HB1 TRP 1 5.595 0.098 -1.569 5 HD1 TRP 1 HD1 TRP 1 7.932 -2.161 -3.264 6 HE1 TRP 1 HE1 TRP 1 7.902 -1.750 -5.821 7 HE3 TRP 1 HE3 TRP 1 5.583 2.227 -3.181 8 HZ2 TRP 1 HZ2 TRP 1 6.980 0.315 -7.565 9 HZ3 TRP 1 HZ3 TRP 1 5.145 3.442 -5.299 10 HH2 TRP 1 HH2 TRP 1 5.852 2.502 -7.447 11 H LEU 2 HN LEU 2 6.053 0.789 0.812 12 HA LEU 2 HA LEU 2 5.097 3.479 0.666 13 HB2 LEU 2 HB2 LEU 2 4.846 1.418 2.848 14 HB3 LEU 2 HB1 LEU 2 4.043 2.977 2.845 15 HG LEU 2 HG LEU 2 3.180 1.985 0.475 16 HD11 LEU 2 HD11 LEU 2 3.054 -0.256 0.365 17 HD12 LEU 2 HD12 LEU 2 2.815 -0.434 2.104 18 HD13 LEU 2 HD13 LEU 2 4.437 -0.195 1.457 19 HD21 LEU 2 HD21 LEU 2 1.231 1.073 2.071 20 HD22 LEU 2 HD22 LEU 2 1.488 2.787 1.744 21 HD23 LEU 2 HD23 LEU 2 2.114 2.070 3.228 22 HG1 B3A 3 HB1 B3A 3 7.518 3.159 5.743 23 HG2 B3A 3 HB2 B3A 3 9.259 2.906 5.735 24 HG3 B3A 3 HB3 B3A 3 8.164 1.555 5.411 25 HB B3A 3 HA B3A 3 8.511 3.997 3.739 26 H B3A 3 HN B3A 3 6.757 1.742 3.247 27 HA1 B3A 3 HQ1 B3A 3 9.474 1.175 4.256 28 HA2 B3A 3 HQ2 B3A 3 10.426 2.661 4.308 29 HN UVR 4 HN UVR 4 9.093 0.163 2.322 30 HA UVR 4 HA UVR 4 11.553 0.408 0.815 31 HB1 UVR 4 HB1 UVR 4 10.857 -2.010 0.113 32 HB2 UVR 4 HB2 UVR 4 9.810 -1.923 1.523 33 HG1 UVR 4 HG1 UVR 4 12.122 -1.117 2.625 34 HG2 UVR 4 HG2 UVR 4 12.740 -2.167 1.349 35 HD1 UVR 4 HD1 UVR 4 10.579 -3.027 3.257 36 HD2 UVR 4 HD2 UVR 4 12.295 -3.265 3.589 37 HE1 UVR 4 HE1 UVR 4 10.798 -4.330 1.196 38 HE2 UVR 4 HE2 UVR 4 11.287 -5.268 2.608 39 HF1 UVR 4 HF1 UVR 4 13.170 -5.726 1.490 40 HF2 UVR 4 HF2 UVR 4 13.636 -4.047 1.793 41 HY1 UVR 4 HY1 UVR 4 12.304 -6.439 -0.563 42 HY2 UVR 4 HY2 UVR 4 13.318 -5.674 -1.798 43 HZ1 UVR 4 HZ1 UVR 4 10.862 -4.180 -1.734 44 HZ2 UVR 4 HZ2 UVR 4 10.424 -5.862 -1.863 45 HZ3 UVR 4 HZ3 UVR 4 11.413 -4.905 -2.931 Start of MODEL 34 1 H1 TRP 1 HN TRP 1 8.112 -0.074 0.616 2 HA TRP 1 HA TRP 1 8.116 1.097 -2.037 3 HB2 TRP 1 HB2 TRP 1 6.752 -1.193 -1.205 4 HB3 TRP 1 HB1 TRP 1 5.566 0.084 -1.527 5 HD1 TRP 1 HD1 TRP 1 5.165 0.685 -3.933 6 HE1 TRP 1 HE1 TRP 1 6.120 -0.052 -6.225 7 HE3 TRP 1 HE3 TRP 1 9.164 -1.729 -2.215 8 HZ2 TRP 1 HZ2 TRP 1 8.411 -1.497 -7.135 9 HZ3 TRP 1 HZ3 TRP 1 10.761 -2.776 -3.799 10 HH2 TRP 1 HH2 TRP 1 10.389 -2.641 -6.216 11 H LEU 2 HN LEU 2 6.048 0.794 0.818 12 HA LEU 2 HA LEU 2 5.127 3.496 0.655 13 HB2 LEU 2 HB2 LEU 2 4.615 1.165 2.389 14 HB3 LEU 2 HB1 LEU 2 4.450 2.735 3.153 15 HG LEU 2 HG LEU 2 2.976 1.889 0.658 16 HD11 LEU 2 HD11 LEU 2 1.063 2.155 2.512 17 HD12 LEU 2 HD12 LEU 2 2.380 1.577 3.532 18 HD13 LEU 2 HD13 LEU 2 1.850 0.619 2.149 19 HD21 LEU 2 HD21 LEU 2 2.040 3.942 0.591 20 HD22 LEU 2 HD22 LEU 2 3.525 4.409 1.419 21 HD23 LEU 2 HD23 LEU 2 2.051 4.124 2.345 22 HG1 B3A 3 HB1 B3A 3 7.500 3.123 5.762 23 HG2 B3A 3 HB2 B3A 3 9.240 2.861 5.761 24 HG3 B3A 3 HB3 B3A 3 8.140 1.521 5.411 25 HB B3A 3 HA B3A 3 8.511 3.985 3.777 26 H B3A 3 HN B3A 3 6.735 1.752 3.261 27 HA1 B3A 3 HQ1 B3A 3 9.452 1.150 4.258 28 HA2 B3A 3 HQ2 B3A 3 10.413 2.628 4.341 29 HN UVR 4 HN UVR 4 9.081 0.171 2.304 30 HA UVR 4 HA UVR 4 11.546 0.443 0.809 31 HB1 UVR 4 HB1 UVR 4 10.646 -2.001 0.098 32 HB2 UVR 4 HB2 UVR 4 9.948 -1.878 1.707 33 HG1 UVR 4 HG1 UVR 4 12.035 -1.752 2.736 34 HG2 UVR 4 HG2 UVR 4 12.854 -1.330 1.230 35 HD1 UVR 4 HD1 UVR 4 12.275 -3.600 0.365 36 HD2 UVR 4 HD2 UVR 4 11.663 -3.998 1.972 37 HE1 UVR 4 HE1 UVR 4 14.482 -3.099 1.385 38 HE2 UVR 4 HE2 UVR 4 13.985 -4.781 1.583 39 HF1 UVR 4 HF1 UVR 4 13.004 -3.895 3.855 40 HF2 UVR 4 HF2 UVR 4 14.198 -2.611 3.619 41 HY1 UVR 4 HY1 UVR 4 15.369 -6.481 4.719 42 HY2 UVR 4 HY2 UVR 4 13.672 -5.971 4.723 43 HZ1 UVR 4 HZ1 UVR 4 15.325 -5.793 6.967 44 HZ2 UVR 4 HZ2 UVR 4 14.002 -4.684 6.740 45 HZ3 UVR 4 HZ3 UVR 4 15.696 -4.445 6.414 Start of MODEL 35 1 H1 TRP 1 HN TRP 1 8.116 -0.074 0.623 2 HA TRP 1 HA TRP 1 8.108 1.082 -2.038 3 HB2 TRP 1 HB2 TRP 1 6.745 -1.200 -1.176 4 HB3 TRP 1 HB1 TRP 1 5.560 0.076 -1.509 5 HD1 TRP 1 HD1 TRP 1 7.843 -2.254 -3.183 6 HE1 TRP 1 HE1 TRP 1 7.767 -1.915 -5.750 7 HE3 TRP 1 HE3 TRP 1 5.533 2.156 -3.181 8 HZ2 TRP 1 HZ2 TRP 1 6.826 0.106 -7.536 9 HZ3 TRP 1 HZ3 TRP 1 5.062 3.313 -5.325 10 HH2 TRP 1 HH2 TRP 1 5.717 2.304 -7.457 11 H LEU 2 HN LEU 2 6.035 0.798 0.817 12 HA LEU 2 HA LEU 2 5.134 3.508 0.648 13 HB2 LEU 2 HB2 LEU 2 4.733 1.289 2.619 14 HB3 LEU 2 HB1 LEU 2 4.251 2.929 3.007 15 HG LEU 2 HG LEU 2 3.047 2.609 0.591 16 HD11 LEU 2 HD11 LEU 2 2.091 0.453 0.398 17 HD12 LEU 2 HD12 LEU 2 2.737 -0.051 1.959 18 HD13 LEU 2 HD13 LEU 2 3.826 0.215 0.598 19 HD21 LEU 2 HD21 LEU 2 0.986 2.317 1.844 20 HD22 LEU 2 HD22 LEU 2 2.041 3.475 2.654 21 HD23 LEU 2 HD23 LEU 2 1.902 1.828 3.269 22 HG1 B3A 3 HB1 B3A 3 8.132 1.507 5.406 23 HG2 B3A 3 HB2 B3A 3 7.489 3.106 5.763 24 HG3 B3A 3 HB3 B3A 3 9.231 2.846 5.765 25 HB B3A 3 HA B3A 3 8.508 3.978 3.785 26 H B3A 3 HN B3A 3 6.731 1.749 3.254 27 HA1 B3A 3 HQ1 B3A 3 9.447 1.141 4.255 28 HA2 B3A 3 HQ2 B3A 3 10.408 2.619 4.348 29 HN UVR 4 HN UVR 4 9.084 0.170 2.300 30 HA UVR 4 HA UVR 4 11.548 0.457 0.803 31 HB1 UVR 4 HB1 UVR 4 10.585 -2.004 0.110 32 HB2 UVR 4 HB2 UVR 4 10.022 -1.864 1.770 33 HG1 UVR 4 HG1 UVR 4 12.172 -2.994 1.653 34 HG2 UVR 4 HG2 UVR 4 12.300 -1.466 2.527 35 HD1 UVR 4 HD1 UVR 4 13.995 -0.953 1.176 36 HD2 UVR 4 HD2 UVR 4 12.807 -0.787 -0.118 37 HE1 UVR 4 HE1 UVR 4 13.342 -2.785 -1.059 38 HE2 UVR 4 HE2 UVR 4 13.760 -3.524 0.487 39 HF1 UVR 4 HF1 UVR 4 15.804 -3.331 -0.665 40 HF2 UVR 4 HF2 UVR 4 15.799 -1.981 0.480 41 HY1 UVR 4 HY1 UVR 4 14.352 -1.177 -3.347 42 HY2 UVR 4 HY2 UVR 4 14.696 -2.863 -2.928 43 HZ1 UVR 4 HZ1 UVR 4 17.187 -1.359 -3.440 44 HZ2 UVR 4 HZ2 UVR 4 16.174 -1.444 -4.855 45 HZ3 UVR 4 HZ3 UVR 4 16.863 -2.746 -3.923 Start of MODEL 36 1 H1 TRP 1 HN TRP 1 8.111 -0.042 0.627 2 HA TRP 1 HA TRP 1 8.144 1.144 -2.019 3 HB2 TRP 1 HB2 TRP 1 6.811 -1.179 -1.294 4 HB3 TRP 1 HB1 TRP 1 5.590 0.088 -1.514 5 HD1 TRP 1 HD1 TRP 1 5.135 0.845 -3.870 6 HE1 TRP 1 HE1 TRP 1 6.032 0.250 -6.225 7 HE3 TRP 1 HE3 TRP 1 9.182 -1.655 -2.401 8 HZ2 TRP 1 HZ2 TRP 1 8.301 -1.131 -7.277 9 HZ3 TRP 1 HZ3 TRP 1 10.738 -2.599 -4.086 10 HH2 TRP 1 HH2 TRP 1 10.304 -2.321 -6.479 11 H LEU 2 HN LEU 2 6.044 0.788 0.807 12 HA LEU 2 HA LEU 2 5.092 3.478 0.669 13 HB2 LEU 2 HB2 LEU 2 4.843 1.387 2.823 14 HB3 LEU 2 HB1 LEU 2 4.070 2.961 2.878 15 HG LEU 2 HG LEU 2 3.189 2.002 0.471 16 HD11 LEU 2 HD11 LEU 2 3.776 -0.293 2.272 17 HD12 LEU 2 HD12 LEU 2 3.863 -0.183 0.514 18 HD13 LEU 2 HD13 LEU 2 2.297 -0.324 1.312 19 HD21 LEU 2 HD21 LEU 2 1.069 1.769 1.538 20 HD22 LEU 2 HD22 LEU 2 1.920 3.094 2.331 21 HD23 LEU 2 HD23 LEU 2 1.823 1.515 3.112 22 HG1 B3A 3 HB1 B3A 3 7.519 3.154 5.743 23 HG2 B3A 3 HB2 B3A 3 9.261 2.904 5.732 24 HG3 B3A 3 HB3 B3A 3 8.167 1.552 5.408 25 HB B3A 3 HA B3A 3 8.510 3.997 3.740 26 H B3A 3 HN B3A 3 6.757 1.741 3.243 27 HA1 B3A 3 HQ1 B3A 3 9.476 1.177 4.252 28 HA2 B3A 3 HQ2 B3A 3 10.426 2.662 4.301 29 HN UVR 4 HN UVR 4 9.092 0.163 2.318 30 HA UVR 4 HA UVR 4 11.552 0.412 0.818 31 HB1 UVR 4 HB1 UVR 4 10.029 -1.857 1.872 32 HB2 UVR 4 HB2 UVR 4 11.733 -1.750 1.467 33 HG1 UVR 4 HG1 UVR 4 9.524 -2.162 -0.533 34 HG2 UVR 4 HG2 UVR 4 10.520 -3.443 0.157 35 HD1 UVR 4 HD1 UVR 4 11.543 -1.107 -1.456 36 HD2 UVR 4 HD2 UVR 4 11.327 -2.753 -2.056 37 HE1 UVR 4 HE1 UVR 4 13.475 -3.030 -1.475 38 HE2 UVR 4 HE2 UVR 4 12.843 -3.177 0.166 39 HF1 UVR 4 HF1 UVR 4 14.104 -1.424 0.735 40 HF2 UVR 4 HF2 UVR 4 13.081 -0.421 -0.303 41 HY1 UVR 4 HY1 UVR 4 14.819 -0.163 -3.129 42 HY2 UVR 4 HY2 UVR 4 13.686 -1.508 -2.911 43 HZ1 UVR 4 HZ1 UVR 4 15.280 -2.912 -3.882 44 HZ2 UVR 4 HZ2 UVR 4 16.472 -2.474 -2.690 45 HZ3 UVR 4 HZ3 UVR 4 16.153 -1.742 -4.238 Start of MODEL 37 1 H1 TRP 1 HN TRP 1 8.123 -0.107 0.616 2 HA TRP 1 HA TRP 1 8.085 1.053 -2.043 3 HB2 TRP 1 HB2 TRP 1 6.720 -1.208 -1.147 4 HB3 TRP 1 HB1 TRP 1 5.536 0.077 -1.445 5 HD1 TRP 1 HD1 TRP 1 5.075 0.672 -3.844 6 HE1 TRP 1 HE1 TRP 1 5.947 -0.103 -6.158 7 HE3 TRP 1 HE3 TRP 1 9.079 -1.796 -2.224 8 HZ2 TRP 1 HZ2 TRP 1 8.184 -1.598 -7.121 9 HZ3 TRP 1 HZ3 TRP 1 10.609 -2.887 -3.845 10 HH2 TRP 1 HH2 TRP 1 10.169 -2.769 -6.250 11 H LEU 2 HN LEU 2 6.000 0.806 0.807 12 HA LEU 2 HA LEU 2 5.148 3.528 0.639 13 HB2 LEU 2 HB2 LEU 2 4.671 1.272 2.532 14 HB3 LEU 2 HB1 LEU 2 4.308 2.910 3.044 15 HG LEU 2 HG LEU 2 3.156 1.709 0.534 16 HD11 LEU 2 HD11 LEU 2 1.068 1.657 2.157 17 HD12 LEU 2 HD12 LEU 2 2.327 1.406 3.367 18 HD13 LEU 2 HD13 LEU 2 2.169 0.287 2.013 19 HD21 LEU 2 HD21 LEU 2 3.141 4.148 0.683 20 HD22 LEU 2 HD22 LEU 2 2.326 4.050 2.244 21 HD23 LEU 2 HD23 LEU 2 1.508 3.489 0.786 22 HG1 B3A 3 HB1 B3A 3 9.214 2.813 5.773 23 HG2 B3A 3 HB2 B3A 3 8.116 1.479 5.395 24 HG3 B3A 3 HB3 B3A 3 7.473 3.074 5.764 25 HB B3A 3 HA B3A 3 8.503 3.967 3.801 26 H B3A 3 HN B3A 3 6.727 1.745 3.241 27 HA1 B3A 3 HQ1 B3A 3 9.438 1.125 4.248 28 HA2 B3A 3 HQ2 B3A 3 10.400 2.600 4.360 29 HN UVR 4 HN UVR 4 9.086 0.169 2.287 30 HA UVR 4 HA UVR 4 11.549 0.479 0.797 31 HB1 UVR 4 HB1 UVR 4 10.087 -1.843 1.827 32 HB2 UVR 4 HB2 UVR 4 11.788 -1.685 1.426 33 HG1 UVR 4 HG1 UVR 4 10.948 -1.799 -1.031 34 HG2 UVR 4 HG2 UVR 4 9.511 -2.518 -0.303 35 HD1 UVR 4 HD1 UVR 4 10.554 -4.455 0.112 36 HD2 UVR 4 HD2 UVR 4 11.996 -3.644 0.725 37 HE1 UVR 4 HE1 UVR 4 11.325 -3.954 -2.199 38 HE2 UVR 4 HE2 UVR 4 12.411 -5.018 -1.304 39 HF1 UVR 4 HF1 UVR 4 12.900 -2.073 -1.260 40 HF2 UVR 4 HF2 UVR 4 13.374 -3.011 -2.684 41 HY1 UVR 4 HY1 UVR 4 16.270 -3.092 -1.813 42 HY2 UVR 4 HY2 UVR 4 15.332 -4.362 -2.616 43 HZ1 UVR 4 HZ1 UVR 4 16.897 -4.646 0.004 44 HZ2 UVR 4 HZ2 UVR 4 17.091 -5.611 -1.433 45 HZ3 UVR 4 HZ3 UVR 4 15.804 -5.643 -0.260 Start of MODEL 38 1 H1 TRP 1 HN TRP 1 8.109 -0.004 0.639 2 HA TRP 1 HA TRP 1 8.162 1.167 -2.011 3 HB2 TRP 1 HB2 TRP 1 6.812 -1.162 -1.287 4 HB3 TRP 1 HB1 TRP 1 5.609 0.106 -1.582 5 HD1 TRP 1 HD1 TRP 1 5.243 0.801 -3.970 6 HE1 TRP 1 HE1 TRP 1 6.240 0.157 -6.274 7 HE3 TRP 1 HE3 TRP 1 9.235 -1.643 -2.280 8 HZ2 TRP 1 HZ2 TRP 1 8.557 -1.236 -7.200 9 HZ3 TRP 1 HZ3 TRP 1 10.865 -2.618 -3.876 10 HH2 TRP 1 HH2 TRP 1 10.531 -2.398 -6.292 11 H LEU 2 HN LEU 2 6.059 0.784 0.809 12 HA LEU 2 HA LEU 2 5.077 3.465 0.676 13 HB2 LEU 2 HB2 LEU 2 4.861 1.394 2.854 14 HB3 LEU 2 HB1 LEU 2 4.041 2.944 2.862 15 HG LEU 2 HG LEU 2 3.034 2.105 0.592 16 HD11 LEU 2 HD11 LEU 2 4.284 -0.311 1.745 17 HD12 LEU 2 HD12 LEU 2 3.944 0.103 0.065 18 HD13 LEU 2 HD13 LEU 2 2.650 -0.491 1.105 19 HD21 LEU 2 HD21 LEU 2 1.326 0.758 2.078 20 HD22 LEU 2 HD22 LEU 2 1.471 2.510 2.213 21 HD23 LEU 2 HD23 LEU 2 2.262 1.466 3.393 22 HG1 B3A 3 HB1 B3A 3 8.181 1.576 5.411 23 HG2 B3A 3 HB2 B3A 3 7.531 3.180 5.733 24 HG3 B3A 3 HB3 B3A 3 9.274 2.933 5.717 25 HB B3A 3 HA B3A 3 8.513 4.005 3.717 26 H B3A 3 HN B3A 3 6.769 1.737 3.241 27 HA1 B3A 3 HQ1 B3A 3 9.487 1.192 4.255 28 HA2 B3A 3 HQ2 B3A 3 10.434 2.681 4.286 29 HN UVR 4 HN UVR 4 9.096 0.160 2.330 30 HA UVR 4 HA UVR 4 11.555 0.389 0.822 31 HB1 UVR 4 HB1 UVR 4 10.008 -1.865 1.874 32 HB2 UVR 4 HB2 UVR 4 11.713 -1.778 1.463 33 HG1 UVR 4 HG1 UVR 4 11.088 -2.044 -0.931 34 HG2 UVR 4 HG2 UVR 4 9.422 -2.305 -0.411 35 HD1 UVR 4 HD1 UVR 4 10.552 -4.432 -0.783 36 HD2 UVR 4 HD2 UVR 4 10.140 -4.230 0.922 37 HE1 UVR 4 HE1 UVR 4 12.801 -3.240 0.148 38 HE2 UVR 4 HE2 UVR 4 12.580 -4.987 0.027 39 HF1 UVR 4 HF1 UVR 4 12.236 -5.237 2.293 40 HF2 UVR 4 HF2 UVR 4 11.672 -3.573 2.496 41 HY1 UVR 4 HY1 UVR 4 14.664 -5.293 1.151 42 HY2 UVR 4 HY2 UVR 4 15.425 -5.118 2.742 43 HZ1 UVR 4 HZ1 UVR 4 17.025 -4.026 1.301 44 HZ2 UVR 4 HZ2 UVR 4 16.028 -2.642 1.655 45 HZ3 UVR 4 HZ3 UVR 4 16.048 -3.639 0.226 Start of MODEL 39 1 H1 TRP 1 HN TRP 1 8.117 -0.016 0.644 2 HA TRP 1 HA TRP 1 8.153 1.152 -2.008 3 HB2 TRP 1 HB2 TRP 1 6.780 -1.157 -1.239 4 HB3 TRP 1 HB1 TRP 1 5.596 0.122 -1.565 5 HD1 TRP 1 HD1 TRP 1 7.922 -2.157 -3.247 6 HE1 TRP 1 HE1 TRP 1 7.909 -1.749 -5.805 7 HE3 TRP 1 HE3 TRP 1 5.609 2.252 -3.184 8 HZ2 TRP 1 HZ2 TRP 1 7.011 0.320 -7.557 9 HZ3 TRP 1 HZ3 TRP 1 5.191 3.466 -5.305 10 HH2 TRP 1 HH2 TRP 1 5.899 2.515 -7.448 11 H LEU 2 HN LEU 2 6.017 0.789 0.792 12 HA LEU 2 HA LEU 2 5.080 3.482 0.668 13 HB2 LEU 2 HB2 LEU 2 4.852 1.715 3.074 14 HB3 LEU 2 HB1 LEU 2 3.774 2.995 2.552 15 HG LEU 2 HG LEU 2 3.532 1.281 0.466 16 HD11 LEU 2 HD11 LEU 2 3.877 -0.880 0.964 17 HD12 LEU 2 HD12 LEU 2 3.360 -0.687 2.638 18 HD13 LEU 2 HD13 LEU 2 4.998 -0.238 2.164 19 HD21 LEU 2 HD21 LEU 2 1.853 0.720 2.851 20 HD22 LEU 2 HD22 LEU 2 1.382 1.027 1.179 21 HD23 LEU 2 HD23 LEU 2 1.870 2.366 2.217 22 HG1 B3A 3 HB1 B3A 3 8.175 1.571 5.403 23 HG2 B3A 3 HB2 B3A 3 7.521 3.174 5.721 24 HG3 B3A 3 HB3 B3A 3 9.264 2.930 5.714 25 HB B3A 3 HA B3A 3 8.508 4.000 3.710 26 H B3A 3 HN B3A 3 6.782 1.722 3.211 27 HA1 B3A 3 HQ1 B3A 3 9.493 1.193 4.255 28 HA2 B3A 3 HQ2 B3A 3 10.433 2.686 4.283 29 HN UVR 4 HN UVR 4 9.110 0.152 2.335 30 HA UVR 4 HA UVR 4 11.561 0.391 0.814 31 HB1 UVR 4 HB1 UVR 4 10.455 -2.053 0.158 32 HB2 UVR 4 HB2 UVR 4 10.029 -1.870 1.855 33 HG1 UVR 4 HG1 UVR 4 12.057 -2.991 1.915 34 HG2 UVR 4 HG2 UVR 4 12.508 -1.310 2.209 35 HD1 UVR 4 HD1 UVR 4 13.480 -1.062 0.142 36 HD2 UVR 4 HD2 UVR 4 12.482 -2.317 -0.595 37 HE1 UVR 4 HE1 UVR 4 13.877 -3.752 1.249 38 HE2 UVR 4 HE2 UVR 4 15.061 -2.528 0.788 39 HF1 UVR 4 HF1 UVR 4 14.187 -3.210 -1.649 40 HF2 UVR 4 HF2 UVR 4 13.890 -4.735 -0.803 41 HY1 UVR 4 HY1 UVR 4 15.757 -5.604 0.659 42 HY2 UVR 4 HY2 UVR 4 17.315 -4.761 0.625 43 HZ1 UVR 4 HZ1 UVR 4 18.089 -6.138 -1.222 44 HZ2 UVR 4 HZ2 UVR 4 16.492 -6.721 -1.600 45 HZ3 UVR 4 HZ3 UVR 4 17.521 -7.147 -0.262