NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
8733 | 1mqz | 5580 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H CYS 1 HT1 CYS 1 4.153 6.784 -2.407 2 2H CYS 1 HT2 CYS 1 4.114 5.586 -1.209 3 3H CYS 1 HT3 CYS 1 3.796 7.197 -0.799 4 HA CYS 1 HA CYS 1 1.710 6.292 -0.854 5 1HB CYS 1 HB2 CYS 1 1.808 8.302 -2.214 6 2HB CYS 1 HB1 CYS 1 2.285 7.360 -3.623 7 1HN ABA 2 HN ABU 2 0.713 3.356 -2.503 8 HA ABA 2 HA ABU 2 -1.044 4.167 -1.324 9 2HB ABA 2 HB ABU 2 -0.645 6.853 -0.800 10 1HG ABA 2 HG21 ABU 2 -2.565 7.038 -1.939 11 2HG ABA 2 HG22 ABU 2 -2.487 5.279 -2.038 12 3HG ABA 2 HG23 ABU 2 -1.901 6.265 -3.379 13 H PHE 3 HN PHE 3 -1.658 4.485 0.777 14 HA PHE 3 HA PHE 3 -0.136 5.615 2.819 15 1HB PHE 3 HB2 PHE 3 -2.571 5.072 2.941 16 2HB PHE 3 HB1 PHE 3 -2.144 3.372 3.105 17 HD1 PHE 3 HD1 PHE 3 -2.452 2.613 5.240 18 HD2 PHE 3 HD2 PHE 3 -0.937 6.545 4.662 19 HE1 PHE 3 HE1 PHE 3 -2.266 2.897 7.678 20 HE2 PHE 3 HE2 PHE 3 -0.749 6.840 7.095 21 HZ PHE 3 HZ PHE 3 -1.416 5.013 8.608 22 1HN ABA 4 HN ABU 4 1.854 5.040 3.236 23 HA ABA 4 HA ABU 4 2.785 2.321 3.010 24 2HB ABA 4 HB ABU 4 2.175 1.941 5.212 25 1HG ABA 4 HG21 ABU 4 1.211 4.041 5.791 26 2HG ABA 4 HG22 ABU 4 2.784 4.838 5.773 27 3HG ABA 4 HG23 ABU 4 2.407 3.658 7.029 28 H LEU 5 HN LEU 5 4.877 3.743 5.126 29 HA LEU 5 HA LEU 5 5.910 5.825 3.543 30 1HB LEU 5 HB2 LEU 5 7.745 5.965 5.112 31 2HB LEU 5 HB1 LEU 5 6.201 5.843 5.924 32 HG LEU 5 HG LEU 5 6.883 3.269 6.037 33 1HD1 LEU 5 HD11 LEU 5 8.948 3.384 4.859 34 2HD1 LEU 5 HD12 LEU 5 9.333 3.162 6.566 35 3HD1 LEU 5 HD13 LEU 5 9.493 4.754 5.826 36 1HD2 LEU 5 HD21 LEU 5 6.933 3.700 8.222 37 2HD2 LEU 5 HD22 LEU 5 6.757 5.402 7.793 38 3HD2 LEU 5 HD23 LEU 5 8.361 4.721 8.066 39 HA PRO 6 HA PRO 6 9.441 2.670 2.286 40 1HB PRO 6 HB2 PRO 6 7.785 0.295 1.693 41 2HB PRO 6 HB1 PRO 6 9.371 0.397 2.463 42 1HG PRO 6 HG2 PRO 6 7.182 -0.177 3.880 43 2HG PRO 6 HG1 PRO 6 8.473 0.840 4.549 44 1HD PRO 6 HD2 PRO 6 5.828 1.646 3.403 45 2HD PRO 6 HD1 PRO 6 6.668 2.271 4.838 46 H GLY 7 HN GLY 7 10.032 2.206 0.122 47 1HA GLY 7 HA2 GLY 7 7.894 2.729 -1.858 48 2HA GLY 7 HA1 GLY 7 9.492 3.449 -1.991 49 H GLY 8 HN GLY 8 7.577 0.618 -2.470 50 1HA GLY 8 HA2 GLY 8 9.289 -0.461 -4.412 51 2HA GLY 8 HA1 GLY 8 9.598 -1.286 -2.891 52 H GLY 9 HN GLY 9 8.837 -3.253 -3.759 53 1HA GLY 9 HA2 GLY 9 6.022 -3.382 -4.538 54 2HA GLY 9 HA1 GLY 9 7.187 -4.698 -4.616 55 H GLY 10 HN GLY 10 8.165 -4.376 -1.942 56 1HA GLY 10 HA2 GLY 10 5.867 -5.489 -0.477 57 2HA GLY 10 HA1 GLY 10 7.560 -5.715 -0.043 58 H VAL 11 HN VAL 11 4.850 -3.524 -0.008 59 HA VAL 11 HA VAL 11 6.336 -1.765 1.834 60 HB VAL 11 HB VAL 11 4.940 0.111 0.993 61 1HG1 VAL 11 HG11 VAL 11 6.712 0.555 -0.262 62 2HG1 VAL 11 HG12 VAL 11 6.094 -0.506 -1.529 63 3HG1 VAL 11 HG13 VAL 11 7.142 -1.156 -0.269 64 1HG2 VAL 11 HG21 VAL 11 3.899 -0.276 -1.305 65 2HG2 VAL 11 HG22 VAL 11 3.029 -0.917 0.089 66 3HG2 VAL 11 HG23 VAL 11 3.982 -1.998 -0.928 67 H CYS 12 HN CYS 12 5.066 -0.463 3.172 68 HA CYS 12 HA CYS 12 3.185 -1.828 4.757 69 1HB CYS 12 HB2 CYS 12 4.350 -0.221 5.893 70 2HB CYS 12 HB1 CYS 12 4.385 0.875 4.531 71 1HN ABA 13 HN ABU 13 0.980 -1.810 4.696 72 HA ABA 13 HA ABU 13 -0.513 0.065 3.119 73 2HB ABA 13 HB ABU 13 -1.841 -2.489 3.810 74 1HG ABA 13 HG21 ABU 13 -0.461 -0.825 5.854 75 2HG ABA 13 HG22 ABU 13 -0.764 -2.563 5.823 76 3HG ABA 13 HG23 ABU 13 -2.067 -1.449 6.232 77 H LEU 14 HN LEU 14 0.629 -3.239 2.682 78 HA LEU 14 HA LEU 14 0.574 -2.946 -0.125 79 1HB LEU 14 HB2 LEU 14 2.290 -4.239 0.900 80 2HB LEU 14 HB1 LEU 14 1.120 -5.266 1.707 81 HG LEU 14 HG LEU 14 0.410 -6.117 -0.486 82 1HD1 LEU 14 HD11 LEU 14 1.163 -4.153 -1.803 83 2HD1 LEU 14 HD12 LEU 14 1.698 -5.698 -2.462 84 3HD1 LEU 14 HD13 LEU 14 2.828 -4.686 -1.564 85 1HD2 LEU 14 HD21 LEU 14 2.489 -6.897 1.047 86 2HD2 LEU 14 HD22 LEU 14 3.297 -6.664 -0.505 87 3HD2 LEU 14 HD23 LEU 14 1.930 -7.771 -0.378 88 1HN ABA 15 HN ABU 15 -1.515 -2.600 -0.786 89 HA ABA 15 HA ABU 15 -3.233 -4.994 -0.772 90 2HB ABA 15 HB ABU 15 -4.164 -4.019 -2.924 91 1HG ABA 15 HG21 ABU 15 -1.332 -4.990 -2.684 92 2HG ABA 15 HG22 ABU 15 -2.139 -4.790 -4.240 93 3HG ABA 15 HG23 ABU 15 -2.784 -5.920 -3.048 94 1HN DHA 16 HN DHA 16 -5.505 -4.621 -0.951 95 2HB DHA 16 HB1 DHA 16 -7.594 -3.397 -1.927 96 3HB DHA 16 HB2 DHA 16 -8.527 -2.433 -0.624 97 H GLU 17 HN GLU 17 -5.301 -3.764 1.867 98 HA GLU 17 HA GLU 17 -6.845 -2.515 3.845 99 1HB GLU 17 HB2 GLU 17 -5.157 -4.370 4.155 100 2HB GLU 17 HB1 GLU 17 -3.903 -3.144 4.047 101 1HG GLU 17 HG2 GLU 17 -4.309 -3.608 6.348 102 2HG GLU 17 HG1 GLU 17 -4.934 -1.998 5.994 103 H CYS 18 HN CYS 18 -4.182 -1.346 1.879 104 HA CYS 18 HA CYS 18 -4.684 1.326 2.958 105 1HB CYS 18 HB2 CYS 18 -1.897 0.431 2.380 106 2HB CYS 18 HB1 CYS 18 -2.407 1.888 3.195 107 H ILE 19 HN ILE 19 -2.083 0.276 0.809 108 HA ILE 19 HA ILE 19 -2.363 2.466 -0.780 109 HB ILE 19 HB ILE 19 -0.774 1.537 -2.310 110 1HG1 ILE 19 HG12 ILE 19 -1.179 -1.110 -0.916 111 2HG1 ILE 19 HG11 ILE 19 -1.767 -0.716 -2.528 112 1HG2 ILE 19 HG21 ILE 19 -0.177 2.205 0.097 113 2HG2 ILE 19 HG22 ILE 19 1.021 1.341 -0.869 114 3HG2 ILE 19 HG23 ILE 19 0.077 0.478 0.344 115 1HD1 ILE 19 HD11 ILE 19 0.702 -1.823 -1.819 116 2HD1 ILE 19 HD12 ILE 19 1.036 -0.180 -2.367 117 3HD1 ILE 19 HD13 ILE 19 0.170 -1.301 -3.418 118 1HN TEE 20 HN TEA 20 -3.815 -0.634 -1.144 119 HB2 TEE 20 HB2 TEA 20 -5.316 -2.554 -2.569 120 HA TEE 20 HA TEA 20 -5.278 -1.410 -2.497 Start of MODEL 2 1 1H CYS 1 HT1 CYS 1 3.922 7.790 -0.058 2 2H CYS 1 HT2 CYS 1 3.220 9.308 -0.323 3 3H CYS 1 HT3 CYS 1 4.057 8.529 -1.580 4 HA CYS 1 HA CYS 1 1.589 7.515 -0.303 5 1HB CYS 1 HB2 CYS 1 1.131 9.564 -1.525 6 2HB CYS 1 HB1 CYS 1 2.000 8.957 -2.931 7 1HN ABA 2 HN ABU 2 1.760 4.568 -2.217 8 HA ABA 2 HA ABU 2 -0.259 4.664 -1.199 9 2HB ABA 2 HB ABU 2 -0.828 7.268 -0.475 10 1HG ABA 2 HG21 ABU 2 -1.401 5.877 -3.089 11 2HG ABA 2 HG22 ABU 2 -2.291 7.250 -2.435 12 3HG ABA 2 HG23 ABU 2 -2.321 5.700 -1.596 13 H PHE 3 HN PHE 3 -1.157 4.700 0.889 14 HA PHE 3 HA PHE 3 0.139 5.912 3.116 15 1HB PHE 3 HB2 PHE 3 -2.251 5.257 3.116 16 2HB PHE 3 HB1 PHE 3 -1.772 3.564 3.062 17 HD1 PHE 3 HD1 PHE 3 -2.328 2.588 5.065 18 HD2 PHE 3 HD2 PHE 3 -0.531 6.442 5.085 19 HE1 PHE 3 HE1 PHE 3 -2.243 2.531 7.523 20 HE2 PHE 3 HE2 PHE 3 -0.443 6.394 7.541 21 HZ PHE 3 HZ PHE 3 -1.299 4.435 8.764 22 1HN ABA 4 HN ABU 4 2.180 5.392 3.584 23 HA ABA 4 HA ABU 4 3.164 2.658 3.279 24 2HB ABA 4 HB ABU 4 4.042 2.744 5.695 25 1HG ABA 4 HG21 ABU 4 2.020 4.955 5.793 26 2HG ABA 4 HG22 ABU 4 3.672 4.927 6.410 27 3HG ABA 4 HG23 ABU 4 2.411 4.005 7.229 28 H LEU 5 HN LEU 5 5.514 2.555 3.717 29 HA LEU 5 HA LEU 5 6.845 4.517 2.327 30 1HB LEU 5 HB2 LEU 5 8.322 5.525 4.028 31 2HB LEU 5 HB1 LEU 5 6.646 6.006 4.167 32 HG LEU 5 HG LEU 5 6.687 3.980 5.947 33 1HD1 LEU 5 HD11 LEU 5 8.929 4.718 7.229 34 2HD1 LEU 5 HD12 LEU 5 9.483 4.834 5.560 35 3HD1 LEU 5 HD13 LEU 5 8.831 3.314 6.169 36 1HD2 LEU 5 HD21 LEU 5 7.187 6.910 6.174 37 2HD2 LEU 5 HD22 LEU 5 7.273 5.903 7.620 38 3HD2 LEU 5 HD23 LEU 5 5.784 5.961 6.673 39 HA PRO 6 HA PRO 6 9.995 1.284 3.679 40 1HB PRO 6 HB2 PRO 6 9.497 -0.536 5.554 41 2HB PRO 6 HB1 PRO 6 9.809 1.145 5.996 42 1HG PRO 6 HG2 PRO 6 7.257 -0.362 5.963 43 2HG PRO 6 HG1 PRO 6 7.757 0.983 7.000 44 1HD PRO 6 HD2 PRO 6 6.145 1.102 4.651 45 2HD PRO 6 HD1 PRO 6 6.730 2.457 5.629 46 H GLY 7 HN GLY 7 10.049 -1.448 4.043 47 1HA GLY 7 HA2 GLY 7 8.379 -2.373 1.793 48 2HA GLY 7 HA1 GLY 7 9.980 -2.994 2.172 49 H GLY 8 HN GLY 8 10.250 -4.369 3.969 50 1HA GLY 8 HA2 GLY 8 9.643 -6.090 5.377 51 2HA GLY 8 HA1 GLY 8 8.130 -5.230 5.643 52 H GLY 9 HN GLY 9 9.371 -6.344 2.569 53 1HA GLY 9 HA2 GLY 9 8.484 -8.547 1.667 54 2HA GLY 9 HA1 GLY 9 6.939 -7.983 2.286 55 H GLY 10 HN GLY 10 6.099 -5.986 1.429 56 1HA GLY 10 HA2 GLY 10 7.155 -5.332 -1.246 57 2HA GLY 10 HA1 GLY 10 5.422 -5.406 -0.931 58 H VAL 11 HN VAL 11 4.599 -3.980 0.756 59 HA VAL 11 HA VAL 11 6.195 -1.691 1.532 60 HB VAL 11 HB VAL 11 4.411 -0.040 0.828 61 1HG1 VAL 11 HG11 VAL 11 6.573 -0.226 -0.350 62 2HG1 VAL 11 HG12 VAL 11 5.259 0.258 -1.425 63 3HG1 VAL 11 HG13 VAL 11 5.855 -1.402 -1.455 64 1HG2 VAL 11 HG21 VAL 11 2.526 -0.821 -0.047 65 2HG2 VAL 11 HG22 VAL 11 3.188 -2.453 -0.146 66 3HG2 VAL 11 HG23 VAL 11 3.430 -1.320 -1.477 67 H CYS 12 HN CYS 12 4.807 -0.174 2.738 68 HA CYS 12 HA CYS 12 3.243 -1.518 4.753 69 1HB CYS 12 HB2 CYS 12 4.524 0.242 5.552 70 2HB CYS 12 HB1 CYS 12 4.235 1.230 4.139 71 1HN ABA 13 HN ABU 13 1.033 -1.689 4.689 72 HA ABA 13 HA ABU 13 -0.593 0.086 3.128 73 2HB ABA 13 HB ABU 13 -1.491 -2.621 4.109 74 1HG ABA 13 HG21 ABU 13 -1.056 -0.107 5.691 75 2HG ABA 13 HG22 ABU 13 -0.568 -1.756 6.076 76 3HG ABA 13 HG23 ABU 13 -2.267 -1.297 6.170 77 H LEU 14 HN LEU 14 0.693 -3.179 2.693 78 HA LEU 14 HA LEU 14 0.600 -2.901 -0.123 79 1HB LEU 14 HB2 LEU 14 2.400 -4.107 0.839 80 2HB LEU 14 HB1 LEU 14 1.316 -5.148 1.743 81 HG LEU 14 HG LEU 14 0.528 -6.079 -0.426 82 1HD1 LEU 14 HD11 LEU 14 2.925 -4.645 -1.549 83 2HD1 LEU 14 HD12 LEU 14 1.246 -4.196 -1.841 84 3HD1 LEU 14 HD13 LEU 14 1.857 -5.747 -2.417 85 1HD2 LEU 14 HD21 LEU 14 2.912 -7.186 -0.850 86 2HD2 LEU 14 HD22 LEU 14 1.925 -7.569 0.560 87 3HD2 LEU 14 HD23 LEU 14 3.245 -6.409 0.697 88 1HN ABA 15 HN ABU 15 -1.550 -2.677 -0.747 89 HA ABA 15 HA ABU 15 -3.193 -5.104 -0.446 90 2HB ABA 15 HB ABU 15 -4.137 -4.370 -2.756 91 1HG ABA 15 HG21 ABU 15 -3.113 -6.241 -3.380 92 2HG ABA 15 HG22 ABU 15 -2.192 -6.170 -1.879 93 3HG ABA 15 HG23 ABU 15 -1.539 -5.450 -3.348 94 1HN DHA 16 HN DHA 16 -5.497 -4.661 -1.051 95 2HB DHA 16 HB1 DHA 16 -7.443 -3.262 -2.202 96 3HB DHA 16 HB2 DHA 16 -8.433 -2.300 -0.939 97 H GLU 17 HN GLU 17 -5.426 -3.846 1.717 98 HA GLU 17 HA GLU 17 -7.027 -2.684 3.698 99 1HB GLU 17 HB2 GLU 17 -5.365 -4.515 4.045 100 2HB GLU 17 HB1 GLU 17 -4.078 -3.334 3.866 101 1HG GLU 17 HG2 GLU 17 -4.401 -3.729 6.187 102 2HG GLU 17 HG1 GLU 17 -5.004 -2.114 5.822 103 H CYS 18 HN CYS 18 -4.373 -1.394 1.814 104 HA CYS 18 HA CYS 18 -4.874 1.235 3.009 105 1HB CYS 18 HB2 CYS 18 -2.091 0.301 2.463 106 2HB CYS 18 HB1 CYS 18 -2.588 1.722 3.348 107 H ILE 19 HN ILE 19 -2.229 0.195 0.960 108 HA ILE 19 HA ILE 19 -2.495 2.422 -0.667 109 HB ILE 19 HB ILE 19 -0.464 0.767 -0.123 110 1HG1 ILE 19 HG12 ILE 19 -0.352 3.084 -1.001 111 2HG1 ILE 19 HG11 ILE 19 0.880 2.017 -1.663 112 1HG2 ILE 19 HG21 ILE 19 0.288 -0.448 -2.052 113 2HG2 ILE 19 HG22 ILE 19 -1.131 0.060 -2.968 114 3HG2 ILE 19 HG23 ILE 19 -1.313 -1.020 -1.584 115 1HD1 ILE 19 HD11 ILE 19 -1.102 3.564 -3.013 116 2HD1 ILE 19 HD12 ILE 19 -1.294 1.855 -3.399 117 3HD1 ILE 19 HD13 ILE 19 0.254 2.651 -3.678 118 1HN TEE 20 HN TEA 20 -3.606 -0.808 -1.034 119 HB2 TEE 20 HB2 TEA 20 -3.264 -1.718 -4.315 120 HA TEE 20 HA TEA 20 -4.818 -1.669 -2.266 Start of MODEL 3 1 1H CYS 1 HT1 CYS 1 3.335 9.314 -0.133 2 2H CYS 1 HT2 CYS 1 3.948 8.037 -1.065 3 3H CYS 1 HT3 CYS 1 3.547 7.782 0.563 4 HA CYS 1 HA CYS 1 1.351 7.668 0.188 5 1HB CYS 1 HB2 CYS 1 1.180 9.928 -0.696 6 2HB CYS 1 HB1 CYS 1 1.834 9.401 -2.244 7 1HN ABA 2 HN ABU 2 0.889 5.072 -2.147 8 HA ABA 2 HA ABU 2 -1.018 5.324 -0.958 9 2HB ABA 2 HB ABU 2 -1.115 7.805 0.219 10 1HG ABA 2 HG21 ABU 2 -2.751 6.556 -1.288 11 2HG ABA 2 HG22 ABU 2 -1.933 7.347 -2.634 12 3HG ABA 2 HG23 ABU 2 -2.735 8.316 -1.398 13 H PHE 3 HN PHE 3 -1.730 5.005 1.114 14 HA PHE 3 HA PHE 3 -0.174 5.691 3.409 15 1HB PHE 3 HB2 PHE 3 -2.650 5.379 3.453 16 2HB PHE 3 HB1 PHE 3 -2.399 3.653 3.205 17 HD1 PHE 3 HD1 PHE 3 -3.066 2.617 5.157 18 HD2 PHE 3 HD2 PHE 3 -0.571 6.059 5.381 19 HE1 PHE 3 HE1 PHE 3 -2.855 2.302 7.588 20 HE2 PHE 3 HE2 PHE 3 -0.354 5.747 7.811 21 HZ PHE 3 HZ PHE 3 -1.464 3.863 8.915 22 1HN ABA 4 HN ABU 4 1.709 4.827 3.768 23 HA ABA 4 HA ABU 4 2.235 2.031 3.048 24 2HB ABA 4 HB ABU 4 3.193 1.455 5.131 25 1HG ABA 4 HG21 ABU 4 0.890 1.201 5.410 26 2HG ABA 4 HG22 ABU 4 0.622 2.943 5.517 27 3HG ABA 4 HG23 ABU 4 1.406 2.086 6.846 28 H LEU 5 HN LEU 5 4.865 2.479 4.631 29 HA LEU 5 HA LEU 5 6.155 4.140 2.575 30 1HB LEU 5 HB2 LEU 5 6.828 4.149 5.517 31 2HB LEU 5 HB1 LEU 5 7.667 5.054 4.276 32 HG LEU 5 HG LEU 5 5.290 6.116 3.872 33 1HD1 LEU 5 HD11 LEU 5 4.722 4.446 6.039 34 2HD1 LEU 5 HD12 LEU 5 3.704 5.722 5.371 35 3HD1 LEU 5 HD13 LEU 5 4.801 6.078 6.703 36 1HD2 LEU 5 HD21 LEU 5 7.591 6.811 5.362 37 2HD2 LEU 5 HD22 LEU 5 6.178 7.364 6.261 38 3HD2 LEU 5 HD23 LEU 5 6.418 7.877 4.591 39 HA PRO 6 HA PRO 6 9.572 1.156 4.013 40 1HB PRO 6 HB2 PRO 6 8.529 -0.716 5.982 41 2HB PRO 6 HB1 PRO 6 9.851 0.443 6.144 42 1HG PRO 6 HG2 PRO 6 7.498 0.711 7.460 43 2HG PRO 6 HG1 PRO 6 8.476 2.099 6.944 44 1HD PRO 6 HD2 PRO 6 6.059 0.893 5.625 45 2HD PRO 6 HD1 PRO 6 6.440 2.599 5.903 46 H GLY 7 HN GLY 7 10.266 -1.026 3.512 47 1HA GLY 7 HA2 GLY 7 8.599 -2.236 1.537 48 2HA GLY 7 HA1 GLY 7 10.160 -2.827 2.090 49 H GLY 8 HN GLY 8 10.269 -4.350 3.713 50 1HA GLY 8 HA2 GLY 8 9.560 -6.107 5.012 51 2HA GLY 8 HA1 GLY 8 8.157 -5.121 5.392 52 H GLY 9 HN GLY 9 9.062 -6.251 2.182 53 1HA GLY 9 HA2 GLY 9 8.075 -8.234 1.151 54 2HA GLY 9 HA1 GLY 9 6.687 -8.016 2.213 55 H GLY 10 HN GLY 10 8.343 -5.435 0.520 56 1HA GLY 10 HA2 GLY 10 7.521 -4.636 -1.671 57 2HA GLY 10 HA1 GLY 10 5.905 -5.047 -1.107 58 H VAL 11 HN VAL 11 4.881 -3.740 0.366 59 HA VAL 11 HA VAL 11 6.200 -1.416 1.503 60 HB VAL 11 HB VAL 11 4.351 0.126 0.703 61 1HG1 VAL 11 HG11 VAL 11 6.422 -0.928 -1.204 62 2HG1 VAL 11 HG12 VAL 11 6.472 0.535 -0.222 63 3HG1 VAL 11 HG13 VAL 11 5.389 0.441 -1.609 64 1HG2 VAL 11 HG21 VAL 11 3.410 -0.562 -1.583 65 2HG2 VAL 11 HG22 VAL 11 2.699 -1.294 -0.143 66 3HG2 VAL 11 HG23 VAL 11 3.851 -2.206 -1.120 67 H CYS 12 HN CYS 12 5.041 -0.443 3.066 68 HA CYS 12 HA CYS 12 3.277 -2.053 4.597 69 1HB CYS 12 HB2 CYS 12 4.480 -0.649 5.918 70 2HB CYS 12 HB1 CYS 12 4.552 0.612 4.708 71 1HN ABA 13 HN ABU 13 1.066 -2.051 4.617 72 HA ABA 13 HA ABU 13 -0.410 -0.015 3.143 73 2HB ABA 13 HB ABU 13 -1.647 -2.570 4.155 74 1HG ABA 13 HG21 ABU 13 -2.130 -1.306 6.298 75 2HG ABA 13 HG22 ABU 13 -0.860 -0.184 5.811 76 3HG ABA 13 HG23 ABU 13 -0.475 -1.881 6.088 77 H LEU 14 HN LEU 14 0.635 -3.350 2.864 78 HA LEU 14 HA LEU 14 0.554 -3.226 0.041 79 1HB LEU 14 HB2 LEU 14 2.275 -4.480 1.108 80 2HB LEU 14 HB1 LEU 14 1.116 -5.421 2.026 81 HG LEU 14 HG LEU 14 0.318 -6.387 -0.118 82 1HD1 LEU 14 HD11 LEU 14 2.869 -5.429 -1.348 83 2HD1 LEU 14 HD12 LEU 14 1.401 -4.458 -1.447 84 3HD1 LEU 14 HD13 LEU 14 1.429 -6.084 -2.128 85 1HD2 LEU 14 HD21 LEU 14 3.081 -6.813 0.937 86 2HD2 LEU 14 HD22 LEU 14 2.494 -7.761 -0.431 87 3HD2 LEU 14 HD23 LEU 14 1.645 -7.822 1.113 88 1HN ABA 15 HN ABU 15 -1.576 -2.896 -0.586 89 HA ABA 15 HA ABU 15 -3.366 -5.203 -0.190 90 2HB ABA 15 HB ABU 15 -4.216 -4.321 -2.573 91 1HG ABA 15 HG21 ABU 15 -1.950 -6.232 -2.023 92 2HG ABA 15 HG22 ABU 15 -2.835 -6.143 -3.548 93 3HG ABA 15 HG23 ABU 15 -3.675 -6.599 -2.064 94 1HN DHA 16 HN DHA 16 -5.636 -4.659 -0.795 95 2HB DHA 16 HB1 DHA 16 -7.421 -3.311 -2.134 96 3HB DHA 16 HB2 DHA 16 -8.388 -2.136 -1.047 97 H GLU 17 HN GLU 17 -5.602 -3.488 1.956 98 HA GLU 17 HA GLU 17 -7.291 -1.937 3.588 99 1HB GLU 17 HB2 GLU 17 -5.735 -3.870 4.257 100 2HB GLU 17 HB1 GLU 17 -4.457 -2.664 4.297 101 1HG GLU 17 HG2 GLU 17 -5.420 -3.105 6.508 102 2HG GLU 17 HG1 GLU 17 -5.610 -1.427 6.005 103 H CYS 18 HN CYS 18 -4.258 -1.222 1.966 104 HA CYS 18 HA CYS 18 -4.534 1.570 2.857 105 1HB CYS 18 HB2 CYS 18 -1.892 0.253 2.422 106 2HB CYS 18 HB1 CYS 18 -2.215 1.773 3.226 107 H ILE 19 HN ILE 19 -1.979 0.169 0.931 108 HA ILE 19 HA ILE 19 -2.018 2.301 -0.823 109 HB ILE 19 HB ILE 19 -0.150 0.539 -0.159 110 1HG1 ILE 19 HG12 ILE 19 0.083 2.761 -1.341 111 2HG1 ILE 19 HG11 ILE 19 1.307 1.553 -1.715 112 1HG2 ILE 19 HG21 ILE 19 0.425 -0.686 -2.367 113 2HG2 ILE 19 HG22 ILE 19 -1.305 -0.557 -2.674 114 3HG2 ILE 19 HG23 ILE 19 -0.725 -1.404 -1.240 115 1HD1 ILE 19 HD11 ILE 19 -0.504 1.067 -3.648 116 2HD1 ILE 19 HD12 ILE 19 0.889 2.135 -3.823 117 3HD1 ILE 19 HD13 ILE 19 -0.695 2.805 -3.433 118 1HN TEE 20 HN TEA 20 -3.468 -0.814 -1.042 119 HB2 TEE 20 HB2 TEA 20 -3.815 -2.853 -2.764 120 HA TEE 20 HA TEA 20 -4.757 -1.695 -2.396 Start of MODEL 4 1 1H CYS 1 HT1 CYS 1 0.259 11.510 3.019 2 2H CYS 1 HT2 CYS 1 1.929 11.688 3.284 3 3H CYS 1 HT3 CYS 1 1.102 10.360 3.938 4 HA CYS 1 HA CYS 1 1.046 9.217 2.036 5 1HB CYS 1 HB2 CYS 1 -0.348 10.812 0.874 6 2HB CYS 1 HB1 CYS 1 1.025 11.885 0.619 7 1HN ABA 2 HN ABU 2 4.339 8.907 0.856 8 HA ABA 2 HA ABU 2 3.094 7.175 0.092 9 2HB ABA 2 HB ABU 2 0.468 7.745 -0.025 10 1HG ABA 2 HG21 ABU 2 2.422 7.328 -1.797 11 2HG ABA 2 HG22 ABU 2 2.093 9.027 -2.136 12 3HG ABA 2 HG23 ABU 2 0.799 7.837 -2.265 13 H PHE 3 HN PHE 3 0.423 6.392 0.834 14 HA PHE 3 HA PHE 3 0.412 6.265 3.717 15 1HB PHE 3 HB2 PHE 3 -1.676 6.291 2.213 16 2HB PHE 3 HB1 PHE 3 -1.314 4.595 1.890 17 HD1 PHE 3 HD1 PHE 3 -3.081 3.498 2.921 18 HD2 PHE 3 HD2 PHE 3 -0.893 6.443 5.072 19 HE1 PHE 3 HE1 PHE 3 -4.251 2.847 4.987 20 HE2 PHE 3 HE2 PHE 3 -2.057 5.802 7.142 21 HZ PHE 3 HZ PHE 3 -3.729 4.026 7.115 22 1HN ABA 4 HN ABU 4 2.230 5.246 4.342 23 HA ABA 4 HA ABU 4 2.705 2.506 3.327 24 2HB ABA 4 HB ABU 4 3.099 1.666 5.434 25 1HG ABA 4 HG21 ABU 4 0.934 2.003 5.944 26 2HG ABA 4 HG22 ABU 4 1.006 3.726 5.573 27 3HG ABA 4 HG23 ABU 4 1.597 3.136 7.127 28 H LEU 5 HN LEU 5 5.232 2.183 4.577 29 HA LEU 5 HA LEU 5 6.817 3.720 2.808 30 1HB LEU 5 HB2 LEU 5 8.187 4.955 4.402 31 2HB LEU 5 HB1 LEU 5 6.522 5.488 4.400 32 HG LEU 5 HG LEU 5 7.479 3.558 6.485 33 1HD1 LEU 5 HD11 LEU 5 7.482 6.275 7.413 34 2HD1 LEU 5 HD12 LEU 5 8.620 6.076 6.080 35 3HD1 LEU 5 HD13 LEU 5 8.751 5.054 7.510 36 1HD2 LEU 5 HD21 LEU 5 5.702 5.562 7.423 37 2HD2 LEU 5 HD22 LEU 5 5.417 3.829 7.252 38 3HD2 LEU 5 HD23 LEU 5 5.054 4.920 5.914 39 HA PRO 6 HA PRO 6 9.696 0.799 5.379 40 1HB PRO 6 HB2 PRO 6 7.826 -1.205 6.459 41 2HB PRO 6 HB1 PRO 6 9.170 -0.380 7.254 42 1HG PRO 6 HG2 PRO 6 6.640 0.210 7.868 43 2HG PRO 6 HG1 PRO 6 7.889 1.471 7.799 44 1HD PRO 6 HD2 PRO 6 5.830 0.739 5.741 45 2HD PRO 6 HD1 PRO 6 6.295 2.344 6.325 46 H GLY 7 HN GLY 7 10.649 -1.020 4.504 47 1HA GLY 7 HA2 GLY 7 9.106 -2.279 2.327 48 2HA GLY 7 HA1 GLY 7 10.845 -2.023 2.313 49 H GLY 8 HN GLY 8 8.555 -3.502 4.610 50 1HA GLY 8 HA2 GLY 8 10.323 -5.872 4.627 51 2HA GLY 8 HA1 GLY 8 9.360 -5.355 6.006 52 H GLY 9 HN GLY 9 9.198 -6.641 2.732 53 1HA GLY 9 HA2 GLY 9 7.708 -8.480 2.207 54 2HA GLY 9 HA1 GLY 9 6.591 -7.850 3.413 55 H GLY 10 HN GLY 10 8.279 -5.767 1.218 56 1HA GLY 10 HA2 GLY 10 7.383 -4.980 -0.902 57 2HA GLY 10 HA1 GLY 10 5.775 -5.329 -0.276 58 H VAL 11 HN VAL 11 4.675 -3.690 0.491 59 HA VAL 11 HA VAL 11 6.091 -1.488 1.819 60 HB VAL 11 HB VAL 11 4.430 0.152 0.904 61 1HG1 VAL 11 HG11 VAL 11 6.459 -1.195 -0.849 62 2HG1 VAL 11 HG12 VAL 11 6.539 0.372 -0.045 63 3HG1 VAL 11 HG13 VAL 11 5.507 0.157 -1.461 64 1HG2 VAL 11 HG21 VAL 11 3.111 -2.062 -0.034 65 2HG2 VAL 11 HG22 VAL 11 3.886 -1.443 -1.493 66 3HG2 VAL 11 HG23 VAL 11 2.818 -0.401 -0.552 67 H CYS 12 HN CYS 12 4.874 -0.352 3.243 68 HA CYS 12 HA CYS 12 3.083 -1.863 4.833 69 1HB CYS 12 HB2 CYS 12 4.306 -0.420 6.086 70 2HB CYS 12 HB1 CYS 12 4.392 0.782 4.819 71 1HN ABA 13 HN ABU 13 1.204 -2.388 3.813 72 HA ABA 13 HA ABU 13 -0.403 -0.142 2.762 73 2HB ABA 13 HB ABU 13 -1.810 -2.659 3.455 74 1HG ABA 13 HG21 ABU 13 -0.568 -2.677 5.427 75 2HG ABA 13 HG22 ABU 13 -2.025 -1.788 5.866 76 3HG ABA 13 HG23 ABU 13 -0.529 -0.916 5.532 77 H LEU 14 HN LEU 14 0.655 -3.463 2.277 78 HA LEU 14 HA LEU 14 0.474 -3.154 -0.539 79 1HB LEU 14 HB2 LEU 14 2.252 -4.446 0.401 80 2HB LEU 14 HB1 LEU 14 1.124 -5.480 1.261 81 HG LEU 14 HG LEU 14 0.287 -6.242 -0.962 82 1HD1 LEU 14 HD11 LEU 14 2.817 -5.022 -2.032 83 2HD1 LEU 14 HD12 LEU 14 1.229 -4.277 -2.203 84 3HD1 LEU 14 HD13 LEU 14 1.548 -5.848 -2.936 85 1HD2 LEU 14 HD21 LEU 14 1.616 -7.798 0.115 86 2HD2 LEU 14 HD22 LEU 14 3.052 -6.778 0.032 87 3HD2 LEU 14 HD23 LEU 14 2.459 -7.587 -1.420 88 1HN ABA 15 HN ABU 15 -1.728 -2.763 -0.960 89 HA ABA 15 HA ABU 15 -3.445 -5.146 -0.699 90 2HB ABA 15 HB ABU 15 -4.566 -4.234 -2.845 91 1HG ABA 15 HG21 ABU 15 -3.606 -6.326 -2.973 92 2HG ABA 15 HG22 ABU 15 -1.992 -5.721 -2.599 93 3HG ABA 15 HG23 ABU 15 -2.695 -5.433 -4.189 94 1HN DHA 16 HN DHA 16 -5.731 -4.700 -0.796 95 2HB DHA 16 HB1 DHA 16 -7.802 -3.302 -1.734 96 3HB DHA 16 HB2 DHA 16 -8.603 -2.294 -0.378 97 H GLU 17 HN GLU 17 -5.269 -3.792 1.891 98 HA GLU 17 HA GLU 17 -6.623 -2.525 4.004 99 1HB GLU 17 HB2 GLU 17 -4.998 -4.424 4.206 100 2HB GLU 17 HB1 GLU 17 -3.697 -3.277 3.916 101 1HG GLU 17 HG2 GLU 17 -4.280 -2.061 5.924 102 2HG GLU 17 HG1 GLU 17 -5.646 -3.139 6.206 103 H CYS 18 HN CYS 18 -4.075 -1.419 1.845 104 HA CYS 18 HA CYS 18 -4.488 1.272 2.923 105 1HB CYS 18 HB2 CYS 18 -1.759 0.406 2.099 106 2HB CYS 18 HB1 CYS 18 -2.213 1.836 2.991 107 H ILE 19 HN ILE 19 -2.058 0.214 0.593 108 HA ILE 19 HA ILE 19 -2.547 2.360 -1.009 109 HB ILE 19 HB ILE 19 -1.011 1.499 -2.605 110 1HG1 ILE 19 HG12 ILE 19 -1.231 -1.173 -1.215 111 2HG1 ILE 19 HG11 ILE 19 -1.933 -0.790 -2.782 112 1HG2 ILE 19 HG21 ILE 19 -0.221 2.246 -0.345 113 2HG2 ILE 19 HG22 ILE 19 0.895 1.213 -1.239 114 3HG2 ILE 19 HG23 ILE 19 -0.069 0.540 0.077 115 1HD1 ILE 19 HD11 ILE 19 -0.005 -1.863 -3.388 116 2HD1 ILE 19 HD12 ILE 19 0.912 -1.210 -2.030 117 3HD1 ILE 19 HD13 ILE 19 0.520 -0.180 -3.407 118 1HN TEE 20 HN TEA 20 -3.891 -0.783 -1.158 119 HB2 TEE 20 HB2 TEA 20 -4.006 -2.484 -3.377 120 HA TEE 20 HA TEA 20 -5.229 -1.658 -2.243 Start of MODEL 5 1 1H CYS 1 HT1 CYS 1 4.354 8.333 0.584 2 2H CYS 1 HT2 CYS 1 5.119 8.331 -0.931 3 3H CYS 1 HT3 CYS 1 4.943 6.880 -0.067 4 HA CYS 1 HA CYS 1 2.441 7.408 -0.186 5 1HB CYS 1 HB2 CYS 1 2.741 9.639 -1.140 6 2HB CYS 1 HB1 CYS 1 3.574 8.949 -2.530 7 1HN ABA 2 HN ABU 2 2.158 4.770 -2.493 8 HA ABA 2 HA ABU 2 0.093 5.292 -1.730 9 2HB ABA 2 HB ABU 2 -0.127 7.731 -0.675 10 1HG ABA 2 HG21 ABU 2 -1.314 6.880 -2.629 11 2HG ABA 2 HG22 ABU 2 0.116 7.160 -3.623 12 3HG ABA 2 HG23 ABU 2 -0.737 8.525 -2.900 13 H PHE 3 HN PHE 3 -1.074 5.183 0.173 14 HA PHE 3 HA PHE 3 0.083 5.710 2.731 15 1HB PHE 3 HB2 PHE 3 -2.369 5.764 2.274 16 2HB PHE 3 HB1 PHE 3 -2.333 4.016 2.068 17 HD1 PHE 3 HD1 PHE 3 -3.735 3.346 3.815 18 HD2 PHE 3 HD2 PHE 3 -0.487 5.975 4.615 19 HE1 PHE 3 HE1 PHE 3 -4.096 3.050 6.226 20 HE2 PHE 3 HE2 PHE 3 -0.841 5.680 7.030 21 HZ PHE 3 HZ PHE 3 -2.648 4.215 7.839 22 1HN ABA 4 HN ABU 4 1.879 4.597 3.192 23 HA ABA 4 HA ABU 4 1.902 1.688 2.791 24 2HB ABA 4 HB ABU 4 2.833 1.261 4.964 25 1HG ABA 4 HG21 ABU 4 0.998 2.028 6.471 26 2HG ABA 4 HG22 ABU 4 0.444 1.267 4.981 27 3HG ABA 4 HG23 ABU 4 0.400 3.023 5.142 28 H LEU 5 HN LEU 5 4.442 3.244 4.594 29 HA LEU 5 HA LEU 5 5.936 3.699 2.129 30 1HB LEU 5 HB2 LEU 5 6.294 4.759 4.914 31 2HB LEU 5 HB1 LEU 5 7.448 5.049 3.630 32 HG LEU 5 HG LEU 5 5.427 6.024 2.333 33 1HD1 LEU 5 HD11 LEU 5 3.795 5.161 4.063 34 2HD1 LEU 5 HD12 LEU 5 3.608 6.847 3.575 35 3HD1 LEU 5 HD13 LEU 5 4.380 6.452 5.112 36 1HD2 LEU 5 HD21 LEU 5 6.557 7.460 4.727 37 2HD2 LEU 5 HD22 LEU 5 5.811 8.213 3.317 38 3HD2 LEU 5 HD23 LEU 5 7.326 7.325 3.144 39 HA PRO 6 HA PRO 6 9.250 1.423 4.838 40 1HB PRO 6 HB2 PRO 6 8.296 -0.611 6.422 41 2HB PRO 6 HB1 PRO 6 8.677 1.015 6.998 42 1HG PRO 6 HG2 PRO 6 6.040 -0.182 6.297 43 2HG PRO 6 HG1 PRO 6 6.455 0.939 7.605 44 1HD PRO 6 HD2 PRO 6 5.222 1.743 5.338 45 2HD PRO 6 HD1 PRO 6 6.345 2.770 6.221 46 H GLY 7 HN GLY 7 10.363 -0.433 4.240 47 1HA GLY 7 HA2 GLY 7 8.847 -2.202 2.422 48 2HA GLY 7 HA1 GLY 7 10.484 -1.648 2.102 49 H GLY 8 HN GLY 8 8.496 -3.776 4.034 50 1HA GLY 8 HA2 GLY 8 10.946 -5.278 4.745 51 2HA GLY 8 HA1 GLY 8 9.485 -5.283 5.727 52 H GLY 9 HN GLY 9 7.572 -5.512 3.779 53 1HA GLY 9 HA2 GLY 9 8.221 -8.052 2.417 54 2HA GLY 9 HA1 GLY 9 6.639 -7.749 3.137 55 H GLY 10 HN GLY 10 8.654 -5.446 1.459 56 1HA GLY 10 HA2 GLY 10 8.252 -4.796 -0.884 57 2HA GLY 10 HA1 GLY 10 6.556 -5.175 -0.602 58 H VAL 11 HN VAL 11 5.313 -3.828 0.664 59 HA VAL 11 HA VAL 11 6.433 -1.488 1.953 60 HB VAL 11 HB VAL 11 4.557 -0.051 0.825 61 1HG1 VAL 11 HG11 VAL 11 7.211 -0.708 -0.442 62 2HG1 VAL 11 HG12 VAL 11 6.822 0.619 0.653 63 3HG1 VAL 11 HG13 VAL 11 6.186 0.617 -0.992 64 1HG2 VAL 11 HG21 VAL 11 3.963 -0.576 -1.393 65 2HG2 VAL 11 HG22 VAL 11 3.744 -2.075 -0.490 66 3HG2 VAL 11 HG23 VAL 11 5.170 -1.857 -1.506 67 H CYS 12 HN CYS 12 5.120 -0.593 3.372 68 HA CYS 12 HA CYS 12 3.169 -2.157 4.635 69 1HB CYS 12 HB2 CYS 12 4.110 -0.693 6.071 70 2HB CYS 12 HB1 CYS 12 4.347 0.526 4.844 71 1HN ABA 13 HN ABU 13 0.907 -1.955 4.655 72 HA ABA 13 HA ABU 13 -0.487 -0.053 3.047 73 2HB ABA 13 HB ABU 13 -1.645 -2.693 3.922 74 1HG ABA 13 HG21 ABU 13 -0.970 -0.315 5.614 75 2HG ABA 13 HG22 ABU 13 -0.719 -2.028 5.947 76 3HG ABA 13 HG23 ABU 13 -2.344 -1.347 6.016 77 H LEU 14 HN LEU 14 0.546 -3.393 2.598 78 HA LEU 14 HA LEU 14 0.558 -3.064 -0.228 79 1HB LEU 14 HB2 LEU 14 2.277 -4.369 0.727 80 2HB LEU 14 HB1 LEU 14 1.143 -5.335 1.649 81 HG LEU 14 HG LEU 14 0.339 -6.351 -0.436 82 1HD1 LEU 14 HD11 LEU 14 0.792 -4.656 -2.046 83 2HD1 LEU 14 HD12 LEU 14 1.751 -6.072 -2.476 84 3HD1 LEU 14 HD13 LEU 14 2.519 -4.696 -1.685 85 1HD2 LEU 14 HD21 LEU 14 2.839 -7.291 -0.962 86 2HD2 LEU 14 HD22 LEU 14 1.805 -7.845 0.355 87 3HD2 LEU 14 HD23 LEU 14 3.039 -6.620 0.657 88 1HN ABA 15 HN ABU 15 -1.667 -2.592 -0.640 89 HA ABA 15 HA ABU 15 -3.379 -4.989 -0.585 90 2HB ABA 15 HB ABU 15 -4.319 -4.030 -2.809 91 1HG ABA 15 HG21 ABU 15 -2.407 -5.253 -4.019 92 2HG ABA 15 HG22 ABU 15 -3.346 -6.143 -2.819 93 3HG ABA 15 HG23 ABU 15 -1.752 -5.517 -2.403 94 1HN DHA 16 HN DHA 16 -5.659 -4.499 -0.961 95 2HB DHA 16 HB1 DHA 16 -7.594 -3.093 -2.049 96 3HB DHA 16 HB2 DHA 16 -8.538 -2.095 -0.780 97 H GLU 17 HN GLU 17 -5.484 -3.635 1.848 98 HA GLU 17 HA GLU 17 -7.099 -2.381 3.784 99 1HB GLU 17 HB2 GLU 17 -5.584 -4.303 4.229 100 2HB GLU 17 HB1 GLU 17 -4.206 -3.227 4.045 101 1HG GLU 17 HG2 GLU 17 -4.985 -1.910 5.954 102 2HG GLU 17 HG1 GLU 17 -6.351 -3.009 6.145 103 H CYS 18 HN CYS 18 -4.301 -1.273 1.977 104 HA CYS 18 HA CYS 18 -4.733 1.381 3.145 105 1HB CYS 18 HB2 CYS 18 -1.972 0.465 2.524 106 2HB CYS 18 HB1 CYS 18 -2.472 1.812 3.511 107 H ILE 19 HN ILE 19 -2.105 0.411 1.060 108 HA ILE 19 HA ILE 19 -2.423 2.620 -0.544 109 HB ILE 19 HB ILE 19 -0.430 0.835 -0.139 110 1HG1 ILE 19 HG12 ILE 19 -0.171 3.192 -0.729 111 2HG1 ILE 19 HG11 ILE 19 0.902 2.171 -1.680 112 1HG2 ILE 19 HG21 ILE 19 -0.196 0.419 -2.906 113 2HG2 ILE 19 HG22 ILE 19 -1.792 -0.161 -2.431 114 3HG2 ILE 19 HG23 ILE 19 -0.352 -0.789 -1.630 115 1HD1 ILE 19 HD11 ILE 19 -0.333 4.062 -2.852 116 2HD1 ILE 19 HD12 ILE 19 -1.753 3.025 -2.724 117 3HD1 ILE 19 HD13 ILE 19 -0.336 2.470 -3.609 118 1HN TEE 20 HN TEA 20 -3.680 -0.552 -0.872 119 HB2 TEE 20 HB2 TEA 20 -4.862 -1.737 -4.421 120 HA TEE 20 HA TEA 20 -4.906 -1.354 -2.008 Start of MODEL 6 1 1H CYS 1 HT1 CYS 1 3.325 8.708 0.767 2 2H CYS 1 HT2 CYS 1 3.527 9.744 -0.560 3 3H CYS 1 HT3 CYS 1 4.466 8.336 -0.434 4 HA CYS 1 HA CYS 1 1.755 7.632 -0.295 5 1HB CYS 1 HB2 CYS 1 1.283 9.702 -1.448 6 2HB CYS 1 HB1 CYS 1 2.552 9.385 -2.624 7 1HN ABA 2 HN ABU 2 2.702 4.931 -2.349 8 HA ABA 2 HA ABU 2 0.510 4.711 -1.844 9 2HB ABA 2 HB ABU 2 -0.738 6.952 -1.216 10 1HG ABA 2 HG21 ABU 2 -1.115 7.315 -3.632 11 2HG ABA 2 HG22 ABU 2 -1.229 5.621 -3.156 12 3HG ABA 2 HG23 ABU 2 0.219 6.212 -3.973 13 H PHE 3 HN PHE 3 -1.063 4.894 -0.040 14 HA PHE 3 HA PHE 3 -0.007 5.648 2.541 15 1HB PHE 3 HB2 PHE 3 -2.429 5.804 2.031 16 2HB PHE 3 HB1 PHE 3 -2.487 4.055 1.850 17 HD1 PHE 3 HD1 PHE 3 -3.926 3.428 3.564 18 HD2 PHE 3 HD2 PHE 3 -0.655 6.005 4.416 19 HE1 PHE 3 HE1 PHE 3 -4.374 3.191 5.971 20 HE2 PHE 3 HE2 PHE 3 -1.094 5.774 6.829 21 HZ PHE 3 HZ PHE 3 -2.957 4.363 7.608 22 1HN ABA 4 HN ABU 4 1.758 4.462 3.012 23 HA ABA 4 HA ABU 4 1.602 1.549 2.703 24 2HB ABA 4 HB ABU 4 2.645 1.137 4.842 25 1HG ABA 4 HG21 ABU 4 0.833 2.250 6.365 26 2HG ABA 4 HG22 ABU 4 0.375 1.030 5.176 27 3HG ABA 4 HG23 ABU 4 0.137 2.741 4.821 28 H LEU 5 HN LEU 5 4.263 3.045 4.345 29 HA LEU 5 HA LEU 5 5.768 3.129 1.824 30 1HB LEU 5 HB2 LEU 5 6.204 4.648 4.391 31 2HB LEU 5 HB1 LEU 5 7.262 4.735 2.999 32 HG LEU 5 HG LEU 5 5.189 5.542 1.705 33 1HD1 LEU 5 HD11 LEU 5 3.961 5.022 4.160 34 2HD1 LEU 5 HD12 LEU 5 3.261 5.841 2.760 35 3HD1 LEU 5 HD13 LEU 5 4.045 6.781 4.031 36 1HD2 LEU 5 HD21 LEU 5 6.959 6.950 3.560 37 2HD2 LEU 5 HD22 LEU 5 5.494 7.837 3.139 38 3HD2 LEU 5 HD23 LEU 5 6.586 7.284 1.869 39 HA PRO 6 HA PRO 6 8.943 1.410 5.147 40 1HB PRO 6 HB2 PRO 6 7.059 -0.209 6.786 41 2HB PRO 6 HB1 PRO 6 8.490 0.705 7.281 42 1HG PRO 6 HG2 PRO 6 6.062 1.649 7.787 43 2HG PRO 6 HG1 PRO 6 7.356 2.737 7.250 44 1HD PRO 6 HD2 PRO 6 5.073 1.602 5.684 45 2HD PRO 6 HD1 PRO 6 5.763 3.221 5.633 46 H GLY 7 HN GLY 7 10.078 -0.406 4.745 47 1HA GLY 7 HA2 GLY 7 8.999 -2.248 2.837 48 2HA GLY 7 HA1 GLY 7 10.626 -2.261 3.499 49 H GLY 8 HN GLY 8 7.277 -3.059 4.271 50 1HA GLY 8 HA2 GLY 8 8.307 -5.369 5.804 51 2HA GLY 8 HA1 GLY 8 6.828 -4.518 6.250 52 H GLY 9 HN GLY 9 8.349 -6.331 3.630 53 1HA GLY 9 HA2 GLY 9 7.273 -8.048 2.361 54 2HA GLY 9 HA1 GLY 9 5.714 -7.420 2.892 55 H GLY 10 HN GLY 10 8.457 -5.607 1.661 56 1HA GLY 10 HA2 GLY 10 8.647 -4.559 -0.473 57 2HA GLY 10 HA1 GLY 10 6.945 -4.908 -0.762 58 H VAL 11 HN VAL 11 5.370 -3.735 0.392 59 HA VAL 11 HA VAL 11 6.292 -1.317 1.786 60 HB VAL 11 HB VAL 11 4.369 -0.039 0.763 61 1HG1 VAL 11 HG11 VAL 11 6.472 0.627 0.001 62 2HG1 VAL 11 HG12 VAL 11 5.610 0.256 -1.492 63 3HG1 VAL 11 HG13 VAL 11 6.766 -0.900 -0.832 64 1HG2 VAL 11 HG21 VAL 11 3.558 -2.415 -0.246 65 2HG2 VAL 11 HG22 VAL 11 4.406 -1.747 -1.641 66 3HG2 VAL 11 HG23 VAL 11 3.080 -0.849 -0.901 67 H CYS 12 HN CYS 12 5.009 -0.554 3.259 68 HA CYS 12 HA CYS 12 3.220 -2.216 4.669 69 1HB CYS 12 HB2 CYS 12 4.148 -0.648 6.017 70 2HB CYS 12 HB1 CYS 12 4.275 0.535 4.737 71 1HN ABA 13 HN ABU 13 0.903 -2.070 4.729 72 HA ABA 13 HA ABU 13 -0.504 -0.182 3.165 73 2HB ABA 13 HB ABU 13 -1.780 -2.814 3.792 74 1HG ABA 13 HG21 ABU 13 -0.744 -2.588 5.855 75 2HG ABA 13 HG22 ABU 13 -2.276 -1.752 6.109 76 3HG ABA 13 HG23 ABU 13 -0.805 -0.826 5.806 77 H LEU 14 HN LEU 14 0.589 -3.466 2.517 78 HA LEU 14 HA LEU 14 0.500 -2.987 -0.282 79 1HB LEU 14 HB2 LEU 14 2.270 -4.313 0.600 80 2HB LEU 14 HB1 LEU 14 1.152 -5.390 1.413 81 HG LEU 14 HG LEU 14 0.356 -6.152 -0.795 82 1HD1 LEU 14 HD11 LEU 14 2.290 -5.615 -2.587 83 2HD1 LEU 14 HD12 LEU 14 2.269 -4.099 -1.688 84 3HD1 LEU 14 HD13 LEU 14 0.795 -4.687 -2.456 85 1HD2 LEU 14 HD21 LEU 14 3.268 -6.640 -0.881 86 2HD2 LEU 14 HD22 LEU 14 1.925 -7.783 -0.879 87 3HD2 LEU 14 HD23 LEU 14 2.444 -7.029 0.628 88 1HN ABA 15 HN ABU 15 -1.709 -2.571 -0.661 89 HA ABA 15 HA ABU 15 -3.426 -4.961 -0.567 90 2HB ABA 15 HB ABU 15 -4.403 -3.873 -2.774 91 1HG ABA 15 HG21 ABU 15 -2.864 -6.068 -2.131 92 2HG ABA 15 HG22 ABU 15 -1.985 -5.329 -3.470 93 3HG ABA 15 HG23 ABU 15 -3.678 -5.781 -3.670 94 1HN DHA 16 HN DHA 16 -5.713 -4.441 -0.879 95 2HB DHA 16 HB1 DHA 16 -7.636 -2.972 -1.975 96 3HB DHA 16 HB2 DHA 16 -8.527 -1.940 -0.695 97 H GLU 17 HN GLU 17 -5.547 -3.601 1.912 98 HA GLU 17 HA GLU 17 -7.068 -2.287 3.868 99 1HB GLU 17 HB2 GLU 17 -5.552 -4.217 4.278 100 2HB GLU 17 HB1 GLU 17 -4.176 -3.150 4.052 101 1HG GLU 17 HG2 GLU 17 -4.539 -3.474 6.392 102 2HG GLU 17 HG1 GLU 17 -4.945 -1.809 5.978 103 H CYS 18 HN CYS 18 -4.212 -1.282 2.065 104 HA CYS 18 HA CYS 18 -4.575 1.412 3.179 105 1HB CYS 18 HB2 CYS 18 -1.852 0.395 2.570 106 2HB CYS 18 HB1 CYS 18 -2.305 1.748 3.575 107 H ILE 19 HN ILE 19 -2.013 0.272 1.075 108 HA ILE 19 HA ILE 19 -2.148 2.505 -0.513 109 HB ILE 19 HB ILE 19 -0.310 0.587 -0.152 110 1HG1 ILE 19 HG12 ILE 19 0.002 2.934 -0.959 111 2HG1 ILE 19 HG11 ILE 19 1.103 1.760 -1.665 112 1HG2 ILE 19 HG21 ILE 19 0.131 -0.317 -2.529 113 2HG2 ILE 19 HG22 ILE 19 -1.599 -0.059 -2.763 114 3HG2 ILE 19 HG23 ILE 19 -1.034 -1.142 -1.491 115 1HD1 ILE 19 HD11 ILE 19 -0.978 1.777 -3.430 116 2HD1 ILE 19 HD12 ILE 19 0.541 2.656 -3.607 117 3HD1 ILE 19 HD13 ILE 19 -0.873 3.462 -2.924 118 1HN TEE 20 HN TEA 20 -3.694 -0.547 -0.910 119 HB2 TEE 20 HB2 TEA 20 -3.673 -1.768 -3.868 120 HA TEE 20 HA TEA 20 -5.013 -1.302 -2.255 Start of MODEL 7 1 1H CYS 1 HT1 CYS 1 3.128 8.516 -4.570 2 2H CYS 1 HT2 CYS 1 1.694 7.620 -4.650 3 3H CYS 1 HT3 CYS 1 3.119 6.897 -4.070 4 HA CYS 1 HA CYS 1 2.145 9.290 -2.711 5 1HB CYS 1 HB2 CYS 1 0.292 7.486 -3.289 6 2HB CYS 1 HB1 CYS 1 1.027 6.620 -1.948 7 1HN ABA 2 HN ABU 2 3.771 7.159 0.103 8 HA ABA 2 HA ABU 2 1.062 6.856 -0.532 9 2HB ABA 2 HB ABU 2 0.261 8.935 0.719 10 1HG ABA 2 HG21 ABU 2 1.845 10.249 1.556 11 2HG ABA 2 HG22 ABU 2 2.221 10.726 -0.100 12 3HG ABA 2 HG23 ABU 2 3.100 9.400 0.655 13 H PHE 3 HN PHE 3 -0.148 6.201 1.214 14 HA PHE 3 HA PHE 3 0.692 6.414 3.908 15 1HB PHE 3 HB2 PHE 3 -1.653 5.926 3.151 16 2HB PHE 3 HB1 PHE 3 -1.121 4.307 2.707 17 HD1 PHE 3 HD1 PHE 3 -1.942 2.753 4.170 18 HD2 PHE 3 HD2 PHE 3 -0.558 6.478 5.696 19 HE1 PHE 3 HE1 PHE 3 -2.409 1.988 6.460 20 HE2 PHE 3 HE2 PHE 3 -1.017 5.716 7.987 21 HZ PHE 3 HZ PHE 3 -1.947 3.469 8.375 22 1HN ABA 4 HN ABU 4 2.514 5.594 4.618 23 HA ABA 4 HA ABU 4 3.553 3.079 3.520 24 2HB ABA 4 HB ABU 4 2.850 1.941 5.332 25 1HG ABA 4 HG21 ABU 4 1.260 3.571 6.073 26 2HG ABA 4 HG22 ABU 4 2.531 4.579 6.769 27 3HG ABA 4 HG23 ABU 4 2.155 3.011 7.486 28 H LEU 5 HN LEU 5 5.803 2.690 4.343 29 HA LEU 5 HA LEU 5 7.446 4.820 3.738 30 1HB LEU 5 HB2 LEU 5 8.532 5.399 5.823 31 2HB LEU 5 HB1 LEU 5 6.830 5.799 5.875 32 HG LEU 5 HG LEU 5 7.670 3.194 7.063 33 1HD1 LEU 5 HD11 LEU 5 8.373 4.187 9.111 34 2HD1 LEU 5 HD12 LEU 5 7.993 5.805 8.523 35 3HD1 LEU 5 HD13 LEU 5 9.337 4.905 7.821 36 1HD2 LEU 5 HD21 LEU 5 5.807 3.483 8.419 37 2HD2 LEU 5 HD22 LEU 5 5.286 4.196 6.890 38 3HD2 LEU 5 HD23 LEU 5 5.810 5.234 8.218 39 HA PRO 6 HA PRO 6 10.149 1.174 5.104 40 1HB PRO 6 HB2 PRO 6 8.722 -1.039 6.170 41 2HB PRO 6 HB1 PRO 6 9.679 0.139 7.067 42 1HG PRO 6 HG2 PRO 6 6.930 -0.177 7.265 43 2HG PRO 6 HG1 PRO 6 7.829 1.270 7.754 44 1HD PRO 6 HD2 PRO 6 6.341 0.731 5.208 45 2HD PRO 6 HD1 PRO 6 6.400 2.213 6.183 46 H GLY 7 HN GLY 7 10.044 -1.603 4.829 47 1HA GLY 7 HA2 GLY 7 8.762 -2.058 2.223 48 2HA GLY 7 HA1 GLY 7 10.501 -2.252 2.368 49 H GLY 8 HN GLY 8 8.053 -3.141 4.758 50 1HA GLY 8 HA2 GLY 8 9.178 -5.740 5.102 51 2HA GLY 8 HA1 GLY 8 7.678 -5.156 5.809 52 H GLY 9 HN GLY 9 5.730 -5.496 4.748 53 1HA GLY 9 HA2 GLY 9 5.740 -7.643 2.771 54 2HA GLY 9 HA1 GLY 9 4.323 -6.915 3.521 55 H GLY 10 HN GLY 10 6.859 -6.410 1.143 56 1HA GLY 10 HA2 GLY 10 6.812 -5.260 -0.879 57 2HA GLY 10 HA1 GLY 10 5.109 -4.902 -0.604 58 H VAL 11 HN VAL 11 4.557 -3.205 0.808 59 HA VAL 11 HA VAL 11 6.716 -1.354 1.513 60 HB VAL 11 HB VAL 11 4.828 0.481 1.093 61 1HG1 VAL 11 HG11 VAL 11 5.860 0.356 -1.434 62 2HG1 VAL 11 HG12 VAL 11 7.021 -0.616 -0.529 63 3HG1 VAL 11 HG13 VAL 11 6.689 1.047 -0.040 64 1HG2 VAL 11 HG21 VAL 11 4.192 -0.735 -1.425 65 2HG2 VAL 11 HG22 VAL 11 3.105 -0.144 -0.172 66 3HG2 VAL 11 HG23 VAL 11 3.683 -1.807 -0.119 67 H CYS 12 HN CYS 12 3.318 -0.759 1.828 68 HA CYS 12 HA CYS 12 2.952 -1.641 4.499 69 1HB CYS 12 HB2 CYS 12 4.399 0.083 5.158 70 2HB CYS 12 HB1 CYS 12 3.877 1.141 3.862 71 1HN ABA 13 HN ABU 13 1.153 -2.431 3.252 72 HA ABA 13 HA ABU 13 -0.689 -0.344 2.364 73 2HB ABA 13 HB ABU 13 -2.057 -2.859 2.866 74 1HG ABA 13 HG21 ABU 13 -0.970 -3.398 4.771 75 2HG ABA 13 HG22 ABU 13 -2.057 -2.193 5.460 76 3HG ABA 13 HG23 ABU 13 -0.398 -1.755 5.047 77 H LEU 14 HN LEU 14 0.677 -3.535 1.869 78 HA LEU 14 HA LEU 14 0.387 -3.283 -0.962 79 1HB LEU 14 HB2 LEU 14 2.342 -4.353 -0.070 80 2HB LEU 14 HB1 LEU 14 1.367 -5.491 0.842 81 HG LEU 14 HG LEU 14 0.553 -6.421 -1.299 82 1HD1 LEU 14 HD11 LEU 14 0.819 -5.047 -3.059 83 2HD1 LEU 14 HD12 LEU 14 2.412 -5.796 -3.165 84 3HD1 LEU 14 HD13 LEU 14 2.218 -4.246 -2.349 85 1HD2 LEU 14 HD21 LEU 14 2.861 -6.946 0.067 86 2HD2 LEU 14 HD22 LEU 14 3.439 -6.762 -1.587 87 3HD2 LEU 14 HD23 LEU 14 2.189 -7.948 -1.217 88 1HN ABA 15 HN ABU 15 -1.997 -2.960 -0.512 89 HA ABA 15 HA ABU 15 -3.547 -5.316 0.038 90 2HB ABA 15 HB ABU 15 -4.613 -4.240 -2.417 91 1HG ABA 15 HG21 ABU 15 -3.885 -6.887 -2.819 92 2HG ABA 15 HG22 ABU 15 -5.438 -6.288 -2.238 93 3HG ABA 15 HG23 ABU 15 -4.191 -6.763 -1.086 94 1HN DHA 16 HN DHA 16 -5.958 -4.425 -0.869 95 2HB DHA 16 HB1 DHA 16 -7.148 -2.372 -2.154 96 3HB DHA 16 HB2 DHA 16 -7.991 -1.232 -0.941 97 H GLU 17 HN GLU 17 -5.574 -3.555 1.867 98 HA GLU 17 HA GLU 17 -7.188 -2.420 3.878 99 1HB GLU 17 HB2 GLU 17 -5.607 -4.348 4.186 100 2HB GLU 17 HB1 GLU 17 -4.274 -3.217 4.061 101 1HG GLU 17 HG2 GLU 17 -4.755 -3.778 6.377 102 2HG GLU 17 HG1 GLU 17 -5.017 -2.062 6.055 103 H CYS 18 HN CYS 18 -4.422 -1.302 2.087 104 HA CYS 18 HA CYS 18 -4.694 1.331 3.368 105 1HB CYS 18 HB2 CYS 18 -2.031 0.507 2.412 106 2HB CYS 18 HB1 CYS 18 -2.444 1.581 3.709 107 H ILE 19 HN ILE 19 -2.690 -0.152 0.895 108 HA ILE 19 HA ILE 19 -3.157 2.136 -0.823 109 HB ILE 19 HB ILE 19 -1.000 0.039 -0.809 110 1HG1 ILE 19 HG12 ILE 19 -0.820 1.552 1.059 111 2HG1 ILE 19 HG11 ILE 19 0.445 1.929 -0.111 112 1HG2 ILE 19 HG21 ILE 19 -1.149 2.492 -2.535 113 2HG2 ILE 19 HG22 ILE 19 -1.417 0.839 -3.087 114 3HG2 ILE 19 HG23 ILE 19 0.168 1.320 -2.479 115 1HD1 ILE 19 HD11 ILE 19 -1.788 3.457 -0.810 116 2HD1 ILE 19 HD12 ILE 19 -0.253 4.013 -0.136 117 3HD1 ILE 19 HD13 ILE 19 -1.596 3.605 0.936 118 1HN TEE 20 HN TEA 20 -2.234 -1.141 -1.628 119 HB2 TEE 20 HB2 TEA 20 -3.161 -3.207 -4.557 120 HA TEE 20 HA TEA 20 -4.194 -1.418 -2.252 Start of MODEL 8 1 1H CYS 1 HT1 CYS 1 -2.979 3.656 -5.160 2 2H CYS 1 HT2 CYS 1 -1.529 2.781 -5.059 3 3H CYS 1 HT3 CYS 1 -1.670 4.061 -6.159 4 HA CYS 1 HA CYS 1 -1.279 5.632 -4.642 5 1HB CYS 1 HB2 CYS 1 -3.489 4.637 -3.581 6 2HB CYS 1 HB1 CYS 1 -2.378 3.998 -2.382 7 1HN ABA 2 HN ABU 2 1.073 4.026 -2.001 8 HA ABA 2 HA ABU 2 -1.565 4.680 -1.343 9 2HB ABA 2 HB ABU 2 -1.249 7.169 -1.099 10 1HG ABA 2 HG21 ABU 2 0.472 7.676 -3.229 11 2HG ABA 2 HG22 ABU 2 1.288 6.450 -2.259 12 3HG ABA 2 HG23 ABU 2 0.786 7.969 -1.517 13 H PHE 3 HN PHE 3 -1.787 5.099 0.821 14 HA PHE 3 HA PHE 3 0.327 5.934 2.511 15 1HB PHE 3 HB2 PHE 3 -2.082 6.213 3.056 16 2HB PHE 3 HB1 PHE 3 -2.215 4.469 3.248 17 HD1 PHE 3 HD1 PHE 3 -2.335 3.781 5.422 18 HD2 PHE 3 HD2 PHE 3 0.099 7.140 4.459 19 HE1 PHE 3 HE1 PHE 3 -1.699 3.993 7.789 20 HE2 PHE 3 HE2 PHE 3 0.742 7.353 6.825 21 HZ PHE 3 HZ PHE 3 -0.162 5.784 8.494 22 1HN ABA 4 HN ABU 4 2.109 4.749 2.686 23 HA ABA 4 HA ABU 4 2.017 1.858 2.590 24 2HB ABA 4 HB ABU 4 1.826 1.612 4.830 25 1HG ABA 4 HG21 ABU 4 1.606 3.304 6.280 26 2HG ABA 4 HG22 ABU 4 1.763 4.345 4.866 27 3HG ABA 4 HG23 ABU 4 3.176 3.994 5.862 28 H LEU 5 HN LEU 5 4.294 4.303 3.843 29 HA LEU 5 HA LEU 5 5.866 4.216 1.502 30 1HB LEU 5 HB2 LEU 5 7.417 5.708 2.668 31 2HB LEU 5 HB1 LEU 5 5.755 6.249 2.742 32 HG LEU 5 HG LEU 5 6.832 4.696 5.052 33 1HD1 LEU 5 HD11 LEU 5 7.737 6.724 6.047 34 2HD1 LEU 5 HD12 LEU 5 7.382 7.621 4.569 35 3HD1 LEU 5 HD13 LEU 5 8.586 6.333 4.551 36 1HD2 LEU 5 HD21 LEU 5 4.548 6.363 4.440 37 2HD2 LEU 5 HD22 LEU 5 5.398 6.934 5.875 38 3HD2 LEU 5 HD23 LEU 5 4.813 5.274 5.803 39 HA PRO 6 HA PRO 6 9.102 1.737 4.045 40 1HB PRO 6 HB2 PRO 6 7.667 0.116 5.984 41 2HB PRO 6 HB1 PRO 6 8.960 1.287 6.261 42 1HG PRO 6 HG2 PRO 6 6.408 1.712 7.074 43 2HG PRO 6 HG1 PRO 6 7.488 3.032 6.583 44 1HD PRO 6 HD2 PRO 6 5.361 1.639 4.984 45 2HD PRO 6 HD1 PRO 6 5.676 3.371 5.138 46 H GLY 7 HN GLY 7 9.309 -0.861 4.625 47 1HA GLY 7 HA2 GLY 7 7.901 -2.135 2.367 48 2HA GLY 7 HA1 GLY 7 9.519 -2.563 2.897 49 H GLY 8 HN GLY 8 9.801 -3.832 4.728 50 1HA GLY 8 HA2 GLY 8 9.263 -5.533 6.180 51 2HA GLY 8 HA1 GLY 8 7.728 -4.712 6.425 52 H GLY 9 HN GLY 9 8.990 -6.017 3.408 53 1HA GLY 9 HA2 GLY 9 8.267 -8.229 2.576 54 2HA GLY 9 HA1 GLY 9 6.736 -7.933 3.390 55 H GLY 10 HN GLY 10 8.590 -5.582 1.531 56 1HA GLY 10 HA2 GLY 10 8.032 -5.113 -0.823 57 2HA GLY 10 HA1 GLY 10 6.367 -5.517 -0.415 58 H VAL 11 HN VAL 11 5.150 -4.093 0.827 59 HA VAL 11 HA VAL 11 6.261 -1.563 1.725 60 HB VAL 11 HB VAL 11 4.344 -0.278 0.613 61 1HG1 VAL 11 HG11 VAL 11 5.736 -0.469 -1.719 62 2HG1 VAL 11 HG12 VAL 11 6.894 -1.142 -0.572 63 3HG1 VAL 11 HG13 VAL 11 6.248 0.477 -0.321 64 1HG2 VAL 11 HG21 VAL 11 3.151 -1.138 -1.132 65 2HG2 VAL 11 HG22 VAL 11 3.405 -2.618 -0.212 66 3HG2 VAL 11 HG23 VAL 11 4.424 -2.261 -1.605 67 H CYS 12 HN CYS 12 5.038 -0.533 3.121 68 HA CYS 12 HA CYS 12 3.198 -2.007 4.704 69 1HB CYS 12 HB2 CYS 12 4.298 -0.482 5.960 70 2HB CYS 12 HB1 CYS 12 4.490 0.637 4.631 71 1HN ABA 13 HN ABU 13 0.947 -1.780 4.823 72 HA ABA 13 HA ABU 13 -0.523 0.054 3.199 73 2HB ABA 13 HB ABU 13 -1.646 -2.584 4.146 74 1HG ABA 13 HG21 ABU 13 -0.720 -1.917 6.158 75 2HG ABA 13 HG22 ABU 13 -2.317 -1.175 6.229 76 3HG ABA 13 HG23 ABU 13 -0.911 -0.200 5.801 77 H LEU 14 HN LEU 14 0.544 -3.293 2.798 78 HA LEU 14 HA LEU 14 0.623 -2.974 0.006 79 1HB LEU 14 HB2 LEU 14 2.232 -4.360 1.059 80 2HB LEU 14 HB1 LEU 14 0.991 -5.324 1.841 81 HG LEU 14 HG LEU 14 0.299 -6.140 -0.382 82 1HD1 LEU 14 HD11 LEU 14 2.749 -4.643 -1.281 83 2HD1 LEU 14 HD12 LEU 14 1.085 -4.393 -1.810 84 3HD1 LEU 14 HD13 LEU 14 1.935 -5.876 -2.246 85 1HD2 LEU 14 HD21 LEU 14 2.485 -6.894 1.192 86 2HD2 LEU 14 HD22 LEU 14 3.034 -7.013 -0.479 87 3HD2 LEU 14 HD23 LEU 14 1.596 -7.892 0.043 88 1HN ABA 15 HN ABU 15 -1.451 -2.481 -0.681 89 HA ABA 15 HA ABU 15 -3.184 -4.847 -0.958 90 2HB ABA 15 HB ABU 15 -3.968 -3.762 -3.071 91 1HG ABA 15 HG21 ABU 15 -1.566 -5.132 -2.503 92 2HG ABA 15 HG22 ABU 15 -1.205 -3.950 -3.762 93 3HG ABA 15 HG23 ABU 15 -2.493 -5.131 -4.004 94 1HN DHA 16 HN DHA 16 -5.434 -4.488 -1.124 95 2HB DHA 16 HB1 DHA 16 -7.509 -3.189 -2.069 96 3HB DHA 16 HB2 DHA 16 -8.482 -2.335 -0.719 97 H GLU 17 HN GLU 17 -5.261 -3.806 1.724 98 HA GLU 17 HA GLU 17 -6.822 -2.733 3.793 99 1HB GLU 17 HB2 GLU 17 -5.133 -4.526 4.090 100 2HB GLU 17 HB1 GLU 17 -3.858 -3.351 3.806 101 1HG GLU 17 HG2 GLU 17 -4.127 -3.824 6.171 102 2HG GLU 17 HG1 GLU 17 -4.504 -2.141 5.810 103 H CYS 18 HN CYS 18 -4.063 -1.403 2.005 104 HA CYS 18 HA CYS 18 -4.780 1.218 3.112 105 1HB CYS 18 HB2 CYS 18 -1.940 0.502 2.538 106 2HB CYS 18 HB1 CYS 18 -2.538 1.897 3.394 107 H ILE 19 HN ILE 19 -2.124 0.366 0.938 108 HA ILE 19 HA ILE 19 -2.486 2.586 -0.568 109 HB ILE 19 HB ILE 19 -0.888 1.771 -2.141 110 1HG1 ILE 19 HG12 ILE 19 -1.213 -0.943 -0.859 111 2HG1 ILE 19 HG11 ILE 19 -1.801 -0.499 -2.458 112 1HG2 ILE 19 HG21 ILE 19 -0.100 0.715 0.554 113 2HG2 ILE 19 HG22 ILE 19 -0.210 2.434 0.179 114 3HG2 ILE 19 HG23 ILE 19 0.941 1.414 -0.686 115 1HD1 ILE 19 HD11 ILE 19 1.052 -0.007 -2.023 116 2HD1 ILE 19 HD12 ILE 19 0.216 -0.735 -3.394 117 3HD1 ILE 19 HD13 ILE 19 0.567 -1.702 -1.961 118 1HN TEE 20 HN TEA 20 -3.954 -0.465 -0.997 119 HB2 TEE 20 HB2 TEA 20 -5.082 -2.421 -2.639 120 HA TEE 20 HA TEA 20 -5.103 -1.166 -2.156 Start of MODEL 9 1 1H CYS 1 HT1 CYS 1 5.032 8.473 -0.802 2 2H CYS 1 HT2 CYS 1 5.127 6.907 -0.161 3 3H CYS 1 HT3 CYS 1 4.355 8.136 0.716 4 HA CYS 1 HA CYS 1 2.498 7.273 -0.119 5 1HB CYS 1 HB2 CYS 1 2.628 9.429 -1.202 6 2HB CYS 1 HB1 CYS 1 3.613 8.764 -2.499 7 1HN ABA 2 HN ABU 2 2.382 4.481 -2.275 8 HA ABA 2 HA ABU 2 0.271 4.940 -1.599 9 2HB ABA 2 HB ABU 2 -0.077 7.468 -0.772 10 1HG ABA 2 HG21 ABU 2 -0.580 7.997 -3.183 11 2HG ABA 2 HG22 ABU 2 -1.330 6.532 -2.552 12 3HG ABA 2 HG23 ABU 2 0.093 6.415 -3.586 13 H PHE 3 HN PHE 3 -0.948 4.928 0.278 14 HA PHE 3 HA PHE 3 0.200 5.634 2.818 15 1HB PHE 3 HB2 PHE 3 -2.257 5.666 2.403 16 2HB PHE 3 HB1 PHE 3 -2.227 3.913 2.248 17 HD1 PHE 3 HD1 PHE 3 -3.549 3.243 4.052 18 HD2 PHE 3 HD2 PHE 3 -0.365 5.990 4.689 19 HE1 PHE 3 HE1 PHE 3 -3.849 3.017 6.481 20 HE2 PHE 3 HE2 PHE 3 -0.650 5.762 7.127 21 HZ PHE 3 HZ PHE 3 -2.397 4.273 8.021 22 1HN ABA 4 HN ABU 4 1.845 4.534 3.580 23 HA ABA 4 HA ABU 4 2.036 1.654 3.021 24 2HB ABA 4 HB ABU 4 2.831 1.172 5.242 25 1HG ABA 4 HG21 ABU 4 0.307 2.805 5.293 26 2HG ABA 4 HG22 ABU 4 0.858 1.808 6.641 27 3HG ABA 4 HG23 ABU 4 0.458 1.060 5.093 28 H LEU 5 HN LEU 5 3.922 4.258 4.566 29 HA LEU 5 HA LEU 5 5.692 4.495 2.417 30 1HB LEU 5 HB2 LEU 5 7.008 5.964 3.928 31 2HB LEU 5 HB1 LEU 5 5.316 6.374 3.760 32 HG LEU 5 HG LEU 5 5.130 4.934 5.991 33 1HD1 LEU 5 HD11 LEU 5 7.989 5.797 5.843 34 2HD1 LEU 5 HD12 LEU 5 7.313 4.259 6.380 35 3HD1 LEU 5 HD13 LEU 5 7.159 5.693 7.397 36 1HD2 LEU 5 HD21 LEU 5 5.480 7.749 5.359 37 2HD2 LEU 5 HD22 LEU 5 5.929 7.351 7.017 38 3HD2 LEU 5 HD23 LEU 5 4.314 6.962 6.423 39 HA PRO 6 HA PRO 6 8.990 2.071 4.860 40 1HB PRO 6 HB2 PRO 6 7.773 0.016 6.456 41 2HB PRO 6 HB1 PRO 6 8.719 1.403 6.997 42 1HG PRO 6 HG2 PRO 6 6.046 1.091 7.500 43 2HG PRO 6 HG1 PRO 6 6.865 2.664 7.426 44 1HD PRO 6 HD2 PRO 6 5.258 1.258 5.317 45 2HD PRO 6 HD1 PRO 6 5.223 2.962 5.792 46 H GLY 7 HN GLY 7 10.063 0.110 4.347 47 1HA GLY 7 HA2 GLY 7 8.556 -1.500 2.388 48 2HA GLY 7 HA1 GLY 7 10.287 -1.199 2.330 49 H GLY 8 HN GLY 8 7.788 -2.747 4.307 50 1HA GLY 8 HA2 GLY 8 9.795 -4.772 5.079 51 2HA GLY 8 HA1 GLY 8 8.396 -4.342 6.058 52 H GLY 9 HN GLY 9 9.566 -6.142 3.357 53 1HA GLY 9 HA2 GLY 9 8.597 -8.012 2.325 54 2HA GLY 9 HA1 GLY 9 7.112 -7.717 3.228 55 H GLY 10 HN GLY 10 8.927 -5.370 1.385 56 1HA GLY 10 HA2 GLY 10 8.346 -4.674 -0.871 57 2HA GLY 10 HA1 GLY 10 6.694 -5.177 -0.533 58 H VAL 11 HN VAL 11 5.362 -3.891 0.661 59 HA VAL 11 HA VAL 11 6.348 -1.436 1.886 60 HB VAL 11 HB VAL 11 4.494 -0.084 0.830 61 1HG1 VAL 11 HG11 VAL 11 7.033 -0.863 -0.374 62 2HG1 VAL 11 HG12 VAL 11 6.334 0.739 -0.142 63 3HG1 VAL 11 HG13 VAL 11 5.878 -0.227 -1.546 64 1HG2 VAL 11 HG21 VAL 11 3.012 -1.145 -0.447 65 2HG2 VAL 11 HG22 VAL 11 4.000 -2.606 -0.476 66 3HG2 VAL 11 HG23 VAL 11 4.274 -1.334 -1.667 67 H CYS 12 HN CYS 12 4.935 -0.515 3.249 68 HA CYS 12 HA CYS 12 3.064 -2.259 4.540 69 1HB CYS 12 HB2 CYS 12 4.053 -0.910 6.073 70 2HB CYS 12 HB1 CYS 12 4.280 0.402 4.940 71 1HN ABA 13 HN ABU 13 0.795 -1.979 4.572 72 HA ABA 13 HA ABU 13 -0.515 0.016 2.979 73 2HB ABA 13 HB ABU 13 -1.823 -2.599 3.668 74 1HG ABA 13 HG21 ABU 13 -1.009 -2.266 5.781 75 2HG ABA 13 HG22 ABU 13 -2.467 -1.279 5.862 76 3HG ABA 13 HG23 ABU 13 -0.901 -0.516 5.588 77 H LEU 14 HN LEU 14 0.581 -3.274 2.474 78 HA LEU 14 HA LEU 14 0.550 -2.909 -0.345 79 1HB LEU 14 HB2 LEU 14 2.335 -4.148 0.641 80 2HB LEU 14 HB1 LEU 14 1.217 -5.233 1.445 81 HG LEU 14 HG LEU 14 0.510 -6.076 -0.750 82 1HD1 LEU 14 HD11 LEU 14 0.964 -4.828 -2.543 83 2HD1 LEU 14 HD12 LEU 14 2.625 -5.408 -2.417 84 3HD1 LEU 14 HD13 LEU 14 2.164 -3.882 -1.663 85 1HD2 LEU 14 HD21 LEU 14 3.029 -6.480 0.568 86 2HD2 LEU 14 HD22 LEU 14 3.177 -6.797 -1.160 87 3HD2 LEU 14 HD23 LEU 14 1.968 -7.658 -0.206 88 1HN ABA 15 HN ABU 15 -1.717 -2.533 -0.672 89 HA ABA 15 HA ABU 15 -3.303 -5.014 -0.612 90 2HB ABA 15 HB ABU 15 -4.125 -3.313 -2.790 91 1HG ABA 15 HG21 ABU 15 -1.225 -4.112 -2.729 92 2HG ABA 15 HG22 ABU 15 -1.912 -2.515 -3.028 93 3HG ABA 15 HG23 ABU 15 -2.094 -3.792 -4.229 94 1HN DHA 16 HN DHA 16 -5.556 -4.734 -0.630 95 2HB DHA 16 HB1 DHA 16 -7.696 -3.663 -1.702 96 3HB DHA 16 HB2 DHA 16 -8.645 -2.611 -0.480 97 H GLU 17 HN GLU 17 -5.416 -3.625 2.120 98 HA GLU 17 HA GLU 17 -7.038 -2.194 3.920 99 1HB GLU 17 HB2 GLU 17 -5.532 -4.022 4.594 100 2HB GLU 17 HB1 GLU 17 -4.144 -3.008 4.228 101 1HG GLU 17 HG2 GLU 17 -4.499 -3.011 6.587 102 2HG GLU 17 HG1 GLU 17 -4.902 -1.415 5.957 103 H CYS 18 HN CYS 18 -4.222 -1.234 2.026 104 HA CYS 18 HA CYS 18 -4.691 1.504 2.987 105 1HB CYS 18 HB2 CYS 18 -1.927 0.614 2.357 106 2HB CYS 18 HB1 CYS 18 -2.445 1.969 3.327 107 H ILE 19 HN ILE 19 -2.125 0.395 0.889 108 HA ILE 19 HA ILE 19 -2.386 2.550 -0.766 109 HB ILE 19 HB ILE 19 -0.462 0.737 -0.370 110 1HG1 ILE 19 HG12 ILE 19 -0.246 3.069 -1.217 111 2HG1 ILE 19 HG11 ILE 19 0.880 1.931 -1.947 112 1HG2 ILE 19 HG21 ILE 19 -0.812 0.195 -3.236 113 2HG2 ILE 19 HG22 ILE 19 -1.878 -0.682 -2.139 114 3HG2 ILE 19 HG23 ILE 19 -0.129 -0.812 -1.957 115 1HD1 ILE 19 HD11 ILE 19 -1.177 3.559 -3.164 116 2HD1 ILE 19 HD12 ILE 19 -1.263 1.865 -3.646 117 3HD1 ILE 19 HD13 ILE 19 0.229 2.775 -3.884 118 1HN TEE 20 HN TEA 20 -3.828 -0.561 -1.071 119 HB2 TEE 20 HB2 TEA 20 -3.843 -2.140 -3.548 120 HA TEE 20 HA TEA 20 -5.609 -0.697 -2.014 Start of MODEL 10 1 1H CYS 1 HT1 CYS 1 1.536 7.045 -5.460 2 2H CYS 1 HT2 CYS 1 2.968 6.619 -4.651 3 3H CYS 1 HT3 CYS 1 2.679 8.237 -5.071 4 HA CYS 1 HA CYS 1 1.195 8.590 -3.414 5 1HB CYS 1 HB2 CYS 1 0.041 6.399 -4.374 6 2HB CYS 1 HB1 CYS 1 0.736 5.678 -2.929 7 1HN ABA 2 HN ABU 2 2.825 6.749 -0.420 8 HA ABA 2 HA ABU 2 0.392 5.796 -1.438 9 2HB ABA 2 HB ABU 2 -0.037 8.396 -0.021 10 1HG ABA 2 HG21 ABU 2 -2.092 8.064 -1.798 11 2HG ABA 2 HG22 ABU 2 -2.104 7.600 -0.098 12 3HG ABA 2 HG23 ABU 2 -1.705 6.402 -1.327 13 H PHE 3 HN PHE 3 -1.187 5.492 0.456 14 HA PHE 3 HA PHE 3 -0.251 5.821 3.114 15 1HB PHE 3 HB2 PHE 3 -2.675 5.485 2.292 16 2HB PHE 3 HB1 PHE 3 -2.300 3.765 2.300 17 HD1 PHE 3 HD1 PHE 3 -3.634 2.954 4.028 18 HD2 PHE 3 HD2 PHE 3 -1.174 6.357 4.710 19 HE1 PHE 3 HE1 PHE 3 -4.139 2.831 6.432 20 HE2 PHE 3 HE2 PHE 3 -1.678 6.244 7.115 21 HZ PHE 3 HZ PHE 3 -3.205 4.536 7.970 22 1HN ABA 4 HN ABU 4 1.735 4.979 3.363 23 HA ABA 4 HA ABU 4 2.357 2.270 2.532 24 2HB ABA 4 HB ABU 4 3.417 2.019 4.994 25 1HG ABA 4 HG21 ABU 4 2.034 4.256 5.495 26 2HG ABA 4 HG22 ABU 4 2.276 2.999 6.708 27 3HG ABA 4 HG23 ABU 4 0.763 3.072 5.804 28 H LEU 5 HN LEU 5 4.258 3.740 5.068 29 HA LEU 5 HA LEU 5 5.659 5.624 3.648 30 1HB LEU 5 HB2 LEU 5 6.371 4.020 6.064 31 2HB LEU 5 HB1 LEU 5 7.548 5.107 5.359 32 HG LEU 5 HG LEU 5 5.859 6.963 5.637 33 1HD1 LEU 5 HD11 LEU 5 4.168 6.476 7.473 34 2HD1 LEU 5 HD12 LEU 5 4.415 4.773 7.084 35 3HD1 LEU 5 HD13 LEU 5 3.804 5.881 5.853 36 1HD2 LEU 5 HD21 LEU 5 7.380 7.261 7.254 37 2HD2 LEU 5 HD22 LEU 5 7.374 5.559 7.715 38 3HD2 LEU 5 HD23 LEU 5 6.122 6.642 8.322 39 HA PRO 6 HA PRO 6 9.287 2.407 2.820 40 1HB PRO 6 HB2 PRO 6 7.606 -0.038 2.541 41 2HB PRO 6 HB1 PRO 6 9.246 0.134 3.173 42 1HG PRO 6 HG2 PRO 6 7.204 -0.228 4.830 43 2HG PRO 6 HG1 PRO 6 8.512 0.900 5.241 44 1HD PRO 6 HD2 PRO 6 5.752 1.470 4.248 45 2HD PRO 6 HD1 PRO 6 6.725 2.351 5.444 46 H GLY 7 HN GLY 7 9.978 2.106 0.743 47 1HA GLY 7 HA2 GLY 7 7.885 2.009 -1.343 48 2HA GLY 7 HA1 GLY 7 9.248 3.111 -1.436 49 H GLY 8 HN GLY 8 8.131 -0.099 -1.975 50 1HA GLY 8 HA2 GLY 8 10.155 -0.694 -3.819 51 2HA GLY 8 HA1 GLY 8 10.570 -1.455 -2.290 52 H GLY 9 HN GLY 9 10.340 -3.523 -3.193 53 1HA GLY 9 HA2 GLY 9 7.895 -4.409 -4.389 54 2HA GLY 9 HA1 GLY 9 9.200 -5.432 -3.800 55 H GLY 10 HN GLY 10 9.153 -4.277 -1.132 56 1HA GLY 10 HA2 GLY 10 6.660 -5.522 -0.150 57 2HA GLY 10 HA1 GLY 10 8.185 -5.529 0.729 58 H VAL 11 HN VAL 11 5.308 -3.799 0.041 59 HA VAL 11 HA VAL 11 6.286 -1.510 1.621 60 HB VAL 11 HB VAL 11 4.472 -0.166 0.564 61 1HG1 VAL 11 HG11 VAL 11 6.210 0.457 -0.685 62 2HG1 VAL 11 HG12 VAL 11 5.667 -0.701 -1.897 63 3HG1 VAL 11 HG13 VAL 11 6.876 -1.175 -0.703 64 1HG2 VAL 11 HG21 VAL 11 3.099 -0.960 -1.113 65 2HG2 VAL 11 HG22 VAL 11 3.220 -2.377 -0.071 66 3HG2 VAL 11 HG23 VAL 11 4.192 -2.279 -1.540 67 H CYS 12 HN CYS 12 4.950 -0.498 2.981 68 HA CYS 12 HA CYS 12 3.161 -2.093 4.533 69 1HB CYS 12 HB2 CYS 12 4.210 -0.560 5.844 70 2HB CYS 12 HB1 CYS 12 4.338 0.616 4.559 71 1HN ABA 13 HN ABU 13 0.922 -1.958 4.575 72 HA ABA 13 HA ABU 13 -0.524 -0.059 3.003 73 2HB ABA 13 HB ABU 13 -1.650 -2.700 3.935 74 1HG ABA 13 HG21 ABU 13 -0.925 -0.304 5.572 75 2HG ABA 13 HG22 ABU 13 -0.772 -2.019 5.955 76 3HG ABA 13 HG23 ABU 13 -2.357 -1.247 5.992 77 H LEU 14 HN LEU 14 0.487 -3.410 2.598 78 HA LEU 14 HA LEU 14 0.547 -3.118 -0.219 79 1HB LEU 14 HB2 LEU 14 2.219 -4.436 0.833 80 2HB LEU 14 HB1 LEU 14 1.023 -5.414 1.665 81 HG LEU 14 HG LEU 14 0.309 -6.305 -0.525 82 1HD1 LEU 14 HD11 LEU 14 2.614 -4.638 -1.480 83 2HD1 LEU 14 HD12 LEU 14 0.958 -4.684 -2.087 84 3HD1 LEU 14 HD13 LEU 14 2.042 -6.045 -2.379 85 1HD2 LEU 14 HD21 LEU 14 1.834 -7.553 0.894 86 2HD2 LEU 14 HD22 LEU 14 3.208 -6.699 0.193 87 3HD2 LEU 14 HD23 LEU 14 2.245 -7.788 -0.805 88 1HN ABA 15 HN ABU 15 -1.657 -2.623 -0.677 89 HA ABA 15 HA ABU 15 -3.405 -4.999 -0.663 90 2HB ABA 15 HB ABU 15 -4.302 -3.942 -2.874 91 1HG ABA 15 HG21 ABU 15 -1.726 -5.472 -2.603 92 2HG ABA 15 HG22 ABU 15 -2.559 -5.242 -4.140 93 3HG ABA 15 HG23 ABU 15 -3.354 -6.113 -2.832 94 1HN DHA 16 HN DHA 16 -5.666 -4.518 -0.855 95 2HB DHA 16 HB1 DHA 16 -7.574 -2.923 -1.963 96 3HB DHA 16 HB2 DHA 16 -8.454 -1.946 -0.633 97 H GLU 17 HN GLU 17 -5.358 -3.708 1.832 98 HA GLU 17 HA GLU 17 -6.862 -2.561 3.916 99 1HB GLU 17 HB2 GLU 17 -5.424 -4.449 4.336 100 2HB GLU 17 HB1 GLU 17 -4.009 -3.548 3.815 101 1HG GLU 17 HG2 GLU 17 -4.103 -2.149 5.742 102 2HG GLU 17 HG1 GLU 17 -5.667 -2.814 6.211 103 H CYS 18 HN CYS 18 -4.337 -1.287 1.877 104 HA CYS 18 HA CYS 18 -4.735 1.316 3.135 105 1HB CYS 18 HB2 CYS 18 -1.960 0.460 2.467 106 2HB CYS 18 HB1 CYS 18 -2.462 1.831 3.419 107 H ILE 19 HN ILE 19 -2.142 0.368 1.006 108 HA ILE 19 HA ILE 19 -2.424 2.623 -0.528 109 HB ILE 19 HB ILE 19 -0.484 0.764 -0.139 110 1HG1 ILE 19 HG12 ILE 19 -0.160 3.148 -0.545 111 2HG1 ILE 19 HG11 ILE 19 0.938 2.177 -1.518 112 1HG2 ILE 19 HG21 ILE 19 -0.404 0.626 -3.025 113 2HG2 ILE 19 HG22 ILE 19 -1.767 -0.255 -2.338 114 3HG2 ILE 19 HG23 ILE 19 -0.124 -0.627 -1.817 115 1HD1 ILE 19 HD11 ILE 19 -0.801 4.187 -2.368 116 2HD1 ILE 19 HD12 ILE 19 -1.455 2.668 -2.978 117 3HD1 ILE 19 HD13 ILE 19 0.204 3.129 -3.358 118 1HN TEE 20 HN TEA 20 -3.740 -0.521 -1.044 119 HB2 TEE 20 HB2 TEA 20 -3.924 -2.289 -3.198 120 HA TEE 20 HA TEA 20 -4.984 -1.232 -2.297 Start of MODEL 11 1 1H CYS 1 HT1 CYS 1 4.452 8.503 0.901 2 2H CYS 1 HT2 CYS 1 4.707 9.325 -0.559 3 3H CYS 1 HT3 CYS 1 5.296 7.748 -0.360 4 HA CYS 1 HA CYS 1 2.628 7.531 0.173 5 1HB CYS 1 HB2 CYS 1 2.841 9.907 -1.084 6 2HB CYS 1 HB1 CYS 1 2.751 8.847 -2.488 7 1HN ABA 2 HN ABU 2 2.785 4.915 -2.255 8 HA ABA 2 HA ABU 2 0.653 4.959 -1.536 9 2HB ABA 2 HB ABU 2 -0.169 7.357 -0.730 10 1HG ABA 2 HG21 ABU 2 -1.141 6.216 -2.571 11 2HG ABA 2 HG22 ABU 2 0.314 6.413 -3.547 12 3HG ABA 2 HG23 ABU 2 -0.676 7.818 -3.145 13 H PHE 3 HN PHE 3 -0.658 4.931 0.328 14 HA PHE 3 HA PHE 3 0.347 5.671 2.908 15 1HB PHE 3 HB2 PHE 3 -2.090 5.356 2.331 16 2HB PHE 3 HB1 PHE 3 -1.790 3.623 2.264 17 HD1 PHE 3 HD1 PHE 3 -3.289 3.014 4.023 18 HD2 PHE 3 HD2 PHE 3 -0.217 5.878 4.705 19 HE1 PHE 3 HE1 PHE 3 -3.674 2.845 6.450 20 HE2 PHE 3 HE2 PHE 3 -0.598 5.718 7.129 21 HZ PHE 3 HZ PHE 3 -2.404 4.235 7.995 22 1HN ABA 4 HN ABU 4 2.097 4.767 3.699 23 HA ABA 4 HA ABU 4 3.055 2.250 2.718 24 2HB ABA 4 HB ABU 4 2.373 0.896 4.377 25 1HG ABA 4 HG21 ABU 4 0.978 3.208 5.129 26 2HG ABA 4 HG22 ABU 4 1.759 2.634 6.602 27 3HG ABA 4 HG23 ABU 4 0.693 1.563 5.694 28 H LEU 5 HN LEU 5 5.312 1.996 3.120 29 HA LEU 5 HA LEU 5 6.557 4.563 3.727 30 1HB LEU 5 HB2 LEU 5 7.462 1.974 4.977 31 2HB LEU 5 HB1 LEU 5 8.436 3.429 4.934 32 HG LEU 5 HG LEU 5 5.729 3.293 6.254 33 1HD1 LEU 5 HD11 LEU 5 8.220 3.391 7.845 34 2HD1 LEU 5 HD12 LEU 5 7.803 1.843 7.105 35 3HD1 LEU 5 HD13 LEU 5 6.671 2.628 8.205 36 1HD2 LEU 5 HD21 LEU 5 7.707 5.225 7.172 37 2HD2 LEU 5 HD22 LEU 5 6.008 5.455 6.750 38 3HD2 LEU 5 HD23 LEU 5 7.240 5.454 5.485 39 HA PRO 6 HA PRO 6 9.760 2.131 1.056 40 1HB PRO 6 HB2 PRO 6 8.475 -0.488 0.600 41 2HB PRO 6 HB1 PRO 6 10.153 -0.112 1.006 42 1HG PRO 6 HG2 PRO 6 8.519 -1.204 2.808 43 2HG PRO 6 HG1 PRO 6 9.711 0.024 3.274 44 1HD PRO 6 HD2 PRO 6 6.766 0.325 2.813 45 2HD PRO 6 HD1 PRO 6 7.780 1.006 4.101 46 H GLY 7 HN GLY 7 9.829 1.589 -1.269 47 1HA GLY 7 HA2 GLY 7 7.296 2.395 -2.548 48 2HA GLY 7 HA1 GLY 7 8.899 2.704 -3.201 49 H GLY 8 HN GLY 8 9.705 -0.105 -2.435 50 1HA GLY 8 HA2 GLY 8 8.233 -1.502 -4.587 51 2HA GLY 8 HA1 GLY 8 9.982 -1.612 -4.429 52 H GLY 9 HN GLY 9 7.932 -3.720 -4.381 53 1HA GLY 9 HA2 GLY 9 7.668 -5.731 -3.293 54 2HA GLY 9 HA1 GLY 9 9.023 -5.274 -2.268 55 H GLY 10 HN GLY 10 8.434 -5.511 -0.220 56 1HA GLY 10 HA2 GLY 10 5.759 -5.265 0.730 57 2HA GLY 10 HA1 GLY 10 7.209 -5.352 1.723 58 H VAL 11 HN VAL 11 4.931 -3.283 0.149 59 HA VAL 11 HA VAL 11 6.409 -0.880 0.694 60 HB VAL 11 HB VAL 11 4.248 0.208 -0.164 61 1HG1 VAL 11 HG11 VAL 11 4.843 -0.375 -2.528 62 2HG1 VAL 11 HG12 VAL 11 5.936 -1.602 -1.892 63 3HG1 VAL 11 HG13 VAL 11 6.221 0.101 -1.533 64 1HG2 VAL 11 HG21 VAL 11 3.668 -2.452 -1.380 65 2HG2 VAL 11 HG22 VAL 11 2.607 -1.064 -1.150 66 3HG2 VAL 11 HG23 VAL 11 3.045 -2.075 0.224 67 H CYS 12 HN CYS 12 4.058 -2.644 2.340 68 HA CYS 12 HA CYS 12 3.139 -2.305 4.418 69 1HB CYS 12 HB2 CYS 12 4.865 -0.980 5.283 70 2HB CYS 12 HB1 CYS 12 4.637 0.266 4.084 71 1HN ABA 13 HN ABU 13 1.012 -2.288 4.354 72 HA ABA 13 HA ABU 13 -0.481 -0.111 3.125 73 2HB ABA 13 HB ABU 13 -1.666 -2.777 3.892 74 1HG ABA 13 HG21 ABU 13 -0.565 -2.255 5.890 75 2HG ABA 13 HG22 ABU 13 -2.205 -1.648 6.118 76 3HG ABA 13 HG23 ABU 13 -0.896 -0.532 5.731 77 H LEU 14 HN LEU 14 0.621 -3.362 2.455 78 HA LEU 14 HA LEU 14 0.397 -2.925 -0.337 79 1HB LEU 14 HB2 LEU 14 2.237 -4.187 0.456 80 2HB LEU 14 HB1 LEU 14 1.199 -5.271 1.362 81 HG LEU 14 HG LEU 14 0.309 -6.139 -0.756 82 1HD1 LEU 14 HD11 LEU 14 2.396 -5.336 -2.514 83 2HD1 LEU 14 HD12 LEU 14 1.637 -3.888 -1.847 84 3HD1 LEU 14 HD13 LEU 14 0.658 -5.093 -2.684 85 1HD2 LEU 14 HD21 LEU 14 1.838 -7.671 -0.201 86 2HD2 LEU 14 HD22 LEU 14 3.027 -6.445 0.236 87 3HD2 LEU 14 HD23 LEU 14 2.844 -6.934 -1.448 88 1HN ABA 15 HN ABU 15 -1.742 -2.648 -0.860 89 HA ABA 15 HA ABU 15 -3.454 -5.032 -0.584 90 2HB ABA 15 HB ABU 15 -4.474 -3.988 -2.822 91 1HG ABA 15 HG21 ABU 15 -2.200 -5.895 -2.413 92 2HG ABA 15 HG22 ABU 15 -2.867 -5.598 -4.020 93 3HG ABA 15 HG23 ABU 15 -3.899 -6.241 -2.742 94 1HN DHA 16 HN DHA 16 -5.776 -4.484 -0.972 95 2HB DHA 16 HB1 DHA 16 -7.674 -2.882 -1.983 96 3HB DHA 16 HB2 DHA 16 -8.540 -1.933 -0.624 97 H GLU 17 HN GLU 17 -5.419 -3.750 1.744 98 HA GLU 17 HA GLU 17 -6.824 -2.651 3.913 99 1HB GLU 17 HB2 GLU 17 -5.317 -4.551 4.157 100 2HB GLU 17 HB1 GLU 17 -3.944 -3.555 3.697 101 1HG GLU 17 HG2 GLU 17 -3.941 -3.884 6.069 102 2HG GLU 17 HG1 GLU 17 -4.289 -2.194 5.715 103 H CYS 18 HN CYS 18 -4.291 -1.376 1.857 104 HA CYS 18 HA CYS 18 -4.672 1.234 3.115 105 1HB CYS 18 HB2 CYS 18 -1.919 0.304 2.437 106 2HB CYS 18 HB1 CYS 18 -2.378 1.720 3.346 107 H ILE 19 HN ILE 19 -2.157 0.160 0.932 108 HA ILE 19 HA ILE 19 -2.364 2.424 -0.614 109 HB ILE 19 HB ILE 19 -0.430 0.662 -0.245 110 1HG1 ILE 19 HG12 ILE 19 -0.369 2.981 -1.307 111 2HG1 ILE 19 HG11 ILE 19 0.897 1.847 -1.767 112 1HG2 ILE 19 HG21 ILE 19 0.089 -0.613 -2.250 113 2HG2 ILE 19 HG22 ILE 19 -1.441 -0.106 -2.969 114 3HG2 ILE 19 HG23 ILE 19 -1.438 -1.129 -1.530 115 1HD1 ILE 19 HD11 ILE 19 -1.157 3.122 -3.376 116 2HD1 ILE 19 HD12 ILE 19 -1.007 1.388 -3.650 117 3HD1 ILE 19 HD13 ILE 19 0.397 2.433 -3.844 118 1HN TEE 20 HN TEA 20 -3.829 -0.656 -1.016 119 HB2 TEE 20 HB2 TEA 20 -4.653 -1.761 -4.537 120 HA TEE 20 HA TEA 20 -5.124 -1.410 -2.294 Start of MODEL 12 1 1H CYS 1 HT1 CYS 1 4.240 3.822 -4.365 2 2H CYS 1 HT2 CYS 1 5.210 5.054 -5.025 3 3H CYS 1 HT3 CYS 1 3.693 4.723 -5.696 4 HA CYS 1 HA CYS 1 3.586 6.708 -4.366 5 1HB CYS 1 HB2 CYS 1 1.811 4.764 -4.492 6 2HB CYS 1 HB1 CYS 1 2.215 4.545 -2.796 7 1HN ABA 2 HN ABU 2 4.495 6.007 -0.615 8 HA ABA 2 HA ABU 2 1.999 5.257 -1.643 9 2HB ABA 2 HB ABU 2 0.869 7.454 -1.567 10 1HG ABA 2 HG21 ABU 2 3.356 8.285 -0.542 11 2HG ABA 2 HG22 ABU 2 1.893 9.242 -0.771 12 3HG ABA 2 HG23 ABU 2 3.096 9.147 -2.057 13 H PHE 3 HN PHE 3 0.487 5.069 -0.067 14 HA PHE 3 HA PHE 3 0.945 6.087 2.592 15 1HB PHE 3 HB2 PHE 3 -1.352 5.525 1.682 16 2HB PHE 3 HB1 PHE 3 -0.897 3.827 1.771 17 HD1 PHE 3 HD1 PHE 3 -1.993 2.798 3.496 18 HD2 PHE 3 HD2 PHE 3 -0.457 6.721 4.088 19 HE1 PHE 3 HE1 PHE 3 -2.728 2.727 5.844 20 HE2 PHE 3 HE2 PHE 3 -1.187 6.659 6.436 21 HZ PHE 3 HZ PHE 3 -2.291 4.661 7.330 22 1HN ABA 4 HN ABU 4 2.392 5.295 3.888 23 HA ABA 4 HA ABU 4 3.344 2.525 3.479 24 2HB ABA 4 HB ABU 4 3.739 2.232 5.766 25 1HG ABA 4 HG21 ABU 4 1.311 2.339 5.303 26 2HG ABA 4 HG22 ABU 4 1.322 4.035 5.788 27 3HG ABA 4 HG23 ABU 4 1.713 2.780 6.964 28 H LEU 5 HN LEU 5 5.663 2.998 5.226 29 HA LEU 5 HA LEU 5 7.086 5.265 4.286 30 1HB LEU 5 HB2 LEU 5 8.094 2.741 5.585 31 2HB LEU 5 HB1 LEU 5 9.092 4.143 5.245 32 HG LEU 5 HG LEU 5 6.742 4.028 7.135 33 1HD1 LEU 5 HD11 LEU 5 9.192 3.111 7.629 34 2HD1 LEU 5 HD12 LEU 5 8.224 3.938 8.849 35 3HD1 LEU 5 HD13 LEU 5 9.472 4.819 7.968 36 1HD2 LEU 5 HD21 LEU 5 8.442 6.400 7.175 37 2HD2 LEU 5 HD22 LEU 5 6.684 6.263 7.229 38 3HD2 LEU 5 HD23 LEU 5 7.526 6.217 5.680 39 HA PRO 6 HA PRO 6 9.378 2.234 1.286 40 1HB PRO 6 HB2 PRO 6 8.127 -0.130 0.734 41 2HB PRO 6 HB1 PRO 6 9.387 0.049 1.958 42 1HG PRO 6 HG2 PRO 6 6.422 -0.047 2.293 43 2HG PRO 6 HG1 PRO 6 7.692 -0.788 3.284 44 1HD PRO 6 HD2 PRO 6 6.423 1.489 4.011 45 2HD PRO 6 HD1 PRO 6 8.117 1.162 4.429 46 H GLY 7 HN GLY 7 9.049 2.105 -0.961 47 1HA GLY 7 HA2 GLY 7 6.346 2.952 -1.804 48 2HA GLY 7 HA1 GLY 7 7.830 3.504 -2.566 49 H GLY 8 HN GLY 8 8.991 0.760 -2.386 50 1HA GLY 8 HA2 GLY 8 7.370 -0.504 -4.508 51 2HA GLY 8 HA1 GLY 8 9.124 -0.430 -4.586 52 H GLY 9 HN GLY 9 7.422 -2.767 -4.632 53 1HA GLY 9 HA2 GLY 9 7.635 -4.927 -3.853 54 2HA GLY 9 HA1 GLY 9 8.888 -4.359 -2.758 55 H GLY 10 HN GLY 10 8.248 -5.361 -0.917 56 1HA GLY 10 HA2 GLY 10 5.549 -5.524 -0.036 57 2HA GLY 10 HA1 GLY 10 6.980 -5.866 0.929 58 H VAL 11 HN VAL 11 4.698 -3.436 -0.053 59 HA VAL 11 HA VAL 11 5.967 -1.449 1.644 60 HB VAL 11 HB VAL 11 4.331 0.141 0.756 61 1HG1 VAL 11 HG11 VAL 11 6.038 -1.490 -1.072 62 2HG1 VAL 11 HG12 VAL 11 6.227 0.182 -0.541 63 3HG1 VAL 11 HG13 VAL 11 5.013 -0.227 -1.755 64 1HG2 VAL 11 HG21 VAL 11 2.527 -1.620 0.428 65 2HG2 VAL 11 HG22 VAL 11 3.348 -2.039 -1.075 66 3HG2 VAL 11 HG23 VAL 11 2.695 -0.417 -0.851 67 H CYS 12 HN CYS 12 4.760 -0.140 2.987 68 HA CYS 12 HA CYS 12 3.197 -1.523 4.916 69 1HB CYS 12 HB2 CYS 12 4.514 0.088 5.859 70 2HB CYS 12 HB1 CYS 12 4.391 1.154 4.479 71 1HN ABA 13 HN ABU 13 1.296 -2.226 3.930 72 HA ABA 13 HA ABU 13 -0.523 -0.075 3.036 73 2HB ABA 13 HB ABU 13 -1.426 -2.851 3.793 74 1HG ABA 13 HG21 ABU 13 -0.423 -2.277 5.800 75 2HG ABA 13 HG22 ABU 13 -2.070 -1.686 6.022 76 3HG ABA 13 HG23 ABU 13 -0.776 -0.561 5.607 77 H LEU 14 HN LEU 14 0.765 -3.270 2.258 78 HA LEU 14 HA LEU 14 0.517 -2.715 -0.508 79 1HB LEU 14 HB2 LEU 14 2.403 -3.943 0.238 80 2HB LEU 14 HB1 LEU 14 1.399 -5.112 1.076 81 HG LEU 14 HG LEU 14 0.572 -5.931 -1.060 82 1HD1 LEU 14 HD11 LEU 14 1.781 -5.255 -3.141 83 2HD1 LEU 14 HD12 LEU 14 2.490 -3.923 -2.228 84 3HD1 LEU 14 HD13 LEU 14 0.744 -4.004 -2.458 85 1HD2 LEU 14 HD21 LEU 14 2.819 -6.849 -1.878 86 2HD2 LEU 14 HD22 LEU 14 2.350 -7.184 -0.212 87 3HD2 LEU 14 HD23 LEU 14 3.527 -5.918 -0.560 88 1HN ABA 15 HN ABU 15 -1.640 -2.481 -1.015 89 HA ABA 15 HA ABU 15 -3.217 -4.972 -0.975 90 2HB ABA 15 HB ABU 15 -4.302 -4.033 -3.079 91 1HG ABA 15 HG21 ABU 15 -1.527 -5.091 -2.828 92 2HG ABA 15 HG22 ABU 15 -2.186 -4.746 -4.426 93 3HG ABA 15 HG23 ABU 15 -2.992 -5.905 -3.370 94 1HN DHA 16 HN DHA 16 -5.536 -4.649 -1.149 95 2HB DHA 16 HB1 DHA 16 -7.671 -3.279 -2.001 96 3HB DHA 16 HB2 DHA 16 -8.575 -2.487 -0.566 97 H GLU 17 HN GLU 17 -5.235 -4.055 1.638 98 HA GLU 17 HA GLU 17 -6.679 -3.103 3.852 99 1HB GLU 17 HB2 GLU 17 -5.056 -4.890 4.062 100 2HB GLU 17 HB1 GLU 17 -3.761 -3.819 3.550 101 1HG GLU 17 HG2 GLU 17 -4.143 -2.464 5.589 102 2HG GLU 17 HG1 GLU 17 -5.328 -3.662 6.111 103 H CYS 18 HN CYS 18 -4.183 -1.612 1.864 104 HA CYS 18 HA CYS 18 -4.772 0.919 3.215 105 1HB CYS 18 HB2 CYS 18 -1.981 0.248 2.391 106 2HB CYS 18 HB1 CYS 18 -2.515 1.607 3.352 107 H ILE 19 HN ILE 19 -2.256 0.254 0.831 108 HA ILE 19 HA ILE 19 -2.858 2.524 -0.557 109 HB ILE 19 HB ILE 19 -1.275 1.900 -2.229 110 1HG1 ILE 19 HG12 ILE 19 -1.271 -0.866 -1.019 111 2HG1 ILE 19 HG11 ILE 19 -2.039 -0.441 -2.546 112 1HG2 ILE 19 HG21 ILE 19 0.364 2.324 -0.803 113 2HG2 ILE 19 HG22 ILE 19 0.245 0.705 -0.116 114 3HG2 ILE 19 HG23 ILE 19 -0.768 2.005 0.510 115 1HD1 ILE 19 HD11 ILE 19 0.225 0.291 -3.351 116 2HD1 ILE 19 HD12 ILE 19 0.037 -1.439 -3.066 117 3HD1 ILE 19 HD13 ILE 19 0.892 -0.440 -1.890 118 1HN TEE 20 HN TEA 20 -4.046 -0.634 -0.977 119 HB2 TEE 20 HB2 TEA 20 -4.914 -2.566 -3.367 120 HA TEE 20 HA TEA 20 -5.292 -1.461 -2.104 Start of MODEL 13 1 1H CYS 1 HT1 CYS 1 4.100 9.177 -0.570 2 2H CYS 1 HT2 CYS 1 4.198 8.026 0.670 3 3H CYS 1 HT3 CYS 1 3.917 9.656 1.049 4 HA CYS 1 HA CYS 1 1.924 8.215 1.181 5 1HB CYS 1 HB2 CYS 1 2.179 10.794 0.463 6 2HB CYS 1 HB1 CYS 1 1.415 10.177 -0.998 7 1HN ABA 2 HN ABU 2 0.705 6.328 -1.614 8 HA ABA 2 HA ABU 2 -1.020 6.442 -0.173 9 2HB ABA 2 HB ABU 2 -1.085 8.622 1.309 10 1HG ABA 2 HG21 ABU 2 -2.256 7.830 -1.008 11 2HG ABA 2 HG22 ABU 2 -1.463 9.322 -1.515 12 3HG ABA 2 HG23 ABU 2 -2.611 9.344 -0.175 13 H PHE 3 HN PHE 3 -1.618 6.006 1.972 14 HA PHE 3 HA PHE 3 0.129 6.281 4.174 15 1HB PHE 3 HB2 PHE 3 -2.372 6.051 4.306 16 2HB PHE 3 HB1 PHE 3 -2.178 4.341 3.928 17 HD1 PHE 3 HD1 PHE 3 -2.648 3.103 5.807 18 HD2 PHE 3 HD2 PHE 3 -0.307 6.634 6.203 19 HE1 PHE 3 HE1 PHE 3 -2.313 2.609 8.196 20 HE2 PHE 3 HE2 PHE 3 0.033 6.147 8.589 21 HZ PHE 3 HZ PHE 3 -0.978 4.141 9.592 22 1HN ABA 4 HN ABU 4 2.053 5.352 4.107 23 HA ABA 4 HA ABU 4 2.432 2.671 3.042 24 2HB ABA 4 HB ABU 4 3.737 2.165 5.303 25 1HG ABA 4 HG21 ABU 4 1.412 3.553 6.545 26 2HG ABA 4 HG22 ABU 4 2.844 4.504 6.151 27 3HG ABA 4 HG23 ABU 4 2.975 3.125 7.243 28 H LEU 5 HN LEU 5 4.676 3.852 5.407 29 HA LEU 5 HA LEU 5 6.052 5.754 3.967 30 1HB LEU 5 HB2 LEU 5 7.098 3.872 6.076 31 2HB LEU 5 HB1 LEU 5 7.958 5.286 5.497 32 HG LEU 5 HG LEU 5 5.280 5.344 6.891 33 1HD1 LEU 5 HD11 LEU 5 7.444 4.689 8.183 34 2HD1 LEU 5 HD12 LEU 5 6.348 5.895 8.857 35 3HD1 LEU 5 HD13 LEU 5 7.823 6.405 8.037 36 1HD2 LEU 5 HD21 LEU 5 5.215 7.579 6.578 37 2HD2 LEU 5 HD22 LEU 5 6.189 7.184 5.161 38 3HD2 LEU 5 HD23 LEU 5 6.969 7.750 6.639 39 HA PRO 6 HA PRO 6 9.288 2.472 2.463 40 1HB PRO 6 HB2 PRO 6 8.399 -0.121 2.302 41 2HB PRO 6 HB1 PRO 6 9.340 0.523 3.651 42 1HG PRO 6 HG2 PRO 6 6.385 0.116 3.421 43 2HG PRO 6 HG1 PRO 6 7.460 -0.204 4.797 44 1HD PRO 6 HD2 PRO 6 5.904 1.985 4.694 45 2HD PRO 6 HD1 PRO 6 7.520 2.020 5.428 46 H GLY 7 HN GLY 7 9.564 1.911 0.305 47 1HA GLY 7 HA2 GLY 7 7.188 1.441 -1.337 48 2HA GLY 7 HA1 GLY 7 8.084 2.924 -1.629 49 H GLY 8 HN GLY 8 9.085 -0.430 -0.951 50 1HA GLY 8 HA2 GLY 8 10.645 -0.325 -3.469 51 2HA GLY 8 HA1 GLY 8 11.279 -1.042 -1.995 52 H GLY 9 HN GLY 9 7.980 -1.382 -3.173 53 1HA GLY 9 HA2 GLY 9 7.344 -3.324 -4.552 54 2HA GLY 9 HA1 GLY 9 8.557 -4.243 -3.670 55 H GLY 10 HN GLY 10 8.154 -4.868 -1.532 56 1HA GLY 10 HA2 GLY 10 5.367 -5.247 -0.864 57 2HA GLY 10 HA1 GLY 10 6.755 -5.770 0.085 58 H VAL 11 HN VAL 11 4.586 -3.145 -0.619 59 HA VAL 11 HA VAL 11 5.884 -1.371 1.264 60 HB VAL 11 HB VAL 11 4.103 0.253 0.660 61 1HG1 VAL 11 HG11 VAL 11 4.900 0.712 -1.544 62 2HG1 VAL 11 HG12 VAL 11 5.351 -0.972 -1.803 63 3HG1 VAL 11 HG13 VAL 11 6.239 0.009 -0.638 64 1HG2 VAL 11 HG21 VAL 11 2.821 -2.109 -0.315 65 2HG2 VAL 11 HG22 VAL 11 3.023 -0.970 -1.647 66 3HG2 VAL 11 HG23 VAL 11 2.182 -0.472 -0.179 67 H CYS 12 HN CYS 12 4.706 -0.209 2.789 68 HA CYS 12 HA CYS 12 3.172 -1.856 4.559 69 1HB CYS 12 HB2 CYS 12 4.485 -0.442 5.759 70 2HB CYS 12 HB1 CYS 12 4.442 0.813 4.542 71 1HN ABA 13 HN ABU 13 1.282 -2.366 3.585 72 HA ABA 13 HA ABU 13 -0.351 -0.160 2.573 73 2HB ABA 13 HB ABU 13 -1.750 -2.669 3.325 74 1HG ABA 13 HG21 ABU 13 -0.512 -0.842 5.337 75 2HG ABA 13 HG22 ABU 13 -0.668 -2.599 5.357 76 3HG ABA 13 HG23 ABU 13 -2.075 -1.587 5.676 77 H LEU 14 HN LEU 14 0.895 -3.396 2.216 78 HA LEU 14 HA LEU 14 0.571 -3.274 -0.607 79 1HB LEU 14 HB2 LEU 14 2.520 -4.341 0.289 80 2HB LEU 14 HB1 LEU 14 1.547 -5.408 1.285 81 HG LEU 14 HG LEU 14 0.661 -6.428 -0.784 82 1HD1 LEU 14 HD11 LEU 14 2.812 -5.674 -2.519 83 2HD1 LEU 14 HD12 LEU 14 1.920 -4.242 -2.010 84 3HD1 LEU 14 HD13 LEU 14 1.072 -5.574 -2.793 85 1HD2 LEU 14 HD21 LEU 14 2.661 -7.244 0.590 86 2HD2 LEU 14 HD22 LEU 14 3.648 -6.641 -0.742 87 3HD2 LEU 14 HD23 LEU 14 2.452 -7.905 -1.033 88 1HN ABA 15 HN ABU 15 -1.755 -2.938 -0.439 89 HA ABA 15 HA ABU 15 -3.368 -5.220 0.307 90 2HB ABA 15 HB ABU 15 -4.534 -4.837 -2.092 91 1HG ABA 15 HG21 ABU 15 -2.339 -6.741 -2.275 92 2HG ABA 15 HG22 ABU 15 -4.082 -7.004 -2.320 93 3HG ABA 15 HG23 ABU 15 -3.253 -6.850 -0.771 94 1HN DHA 16 HN DHA 16 -5.734 -4.478 -0.765 95 2HB DHA 16 HB1 DHA 16 -6.995 -2.578 -2.227 96 3HB DHA 16 HB2 DHA 16 -7.865 -1.358 -1.113 97 H GLU 17 HN GLU 17 -5.486 -3.434 1.894 98 HA GLU 17 HA GLU 17 -7.104 -2.108 3.775 99 1HB GLU 17 HB2 GLU 17 -5.551 -4.058 4.218 100 2HB GLU 17 HB1 GLU 17 -4.210 -2.933 4.113 101 1HG GLU 17 HG2 GLU 17 -4.699 -3.310 6.407 102 2HG GLU 17 HG1 GLU 17 -5.178 -1.666 5.999 103 H CYS 18 HN CYS 18 -4.149 -1.233 2.088 104 HA CYS 18 HA CYS 18 -4.530 1.528 3.026 105 1HB CYS 18 HB2 CYS 18 -1.793 0.647 2.349 106 2HB CYS 18 HB1 CYS 18 -2.307 1.873 3.463 107 H ILE 19 HN ILE 19 -2.031 0.248 0.969 108 HA ILE 19 HA ILE 19 -2.414 2.189 -0.999 109 HB ILE 19 HB ILE 19 -0.715 -0.286 -0.906 110 1HG1 ILE 19 HG12 ILE 19 -0.089 1.389 0.694 111 2HG1 ILE 19 HG11 ILE 19 1.093 1.404 -0.616 112 1HG2 ILE 19 HG21 ILE 19 -0.316 1.898 -2.903 113 2HG2 ILE 19 HG22 ILE 19 -1.319 0.491 -3.263 114 3HG2 ILE 19 HG23 ILE 19 0.386 0.281 -2.861 115 1HD1 ILE 19 HD11 ILE 19 -0.843 3.191 -1.412 116 2HD1 ILE 19 HD12 ILE 19 0.747 3.578 -0.750 117 3HD1 ILE 19 HD13 ILE 19 -0.657 3.486 0.315 118 1HN TEE 20 HN TEA 20 -2.328 -1.252 -1.691 119 HB2 TEE 20 HB2 TEA 20 -4.204 -3.577 -3.326 120 HA TEE 20 HA TEA 20 -3.958 -1.601 -1.969 Start of MODEL 14 1 1H CYS 1 HT1 CYS 1 2.968 8.494 -2.251 2 2H CYS 1 HT2 CYS 1 3.163 7.312 -1.047 3 3H CYS 1 HT3 CYS 1 2.467 8.809 -0.659 4 HA CYS 1 HA CYS 1 0.699 7.338 -0.772 5 1HB CYS 1 HB2 CYS 1 0.276 9.443 -1.902 6 2HB CYS 1 HB1 CYS 1 0.962 8.812 -3.396 7 1HN ABA 2 HN ABU 2 0.443 4.452 -2.771 8 HA ABA 2 HA ABU 2 -1.453 4.663 -1.557 9 2HB ABA 2 HB ABU 2 -1.809 7.212 -0.662 10 1HG ABA 2 HG21 ABU 2 -2.530 5.989 -3.317 11 2HG ABA 2 HG22 ABU 2 -3.205 7.506 -2.724 12 3HG ABA 2 HG23 ABU 2 -3.489 6.007 -1.837 13 H PHE 3 HN PHE 3 -2.110 4.585 0.573 14 HA PHE 3 HA PHE 3 -0.541 5.587 2.731 15 1HB PHE 3 HB2 PHE 3 -3.000 5.039 2.845 16 2HB PHE 3 HB1 PHE 3 -2.556 3.336 2.835 17 HD1 PHE 3 HD1 PHE 3 -3.012 2.478 4.920 18 HD2 PHE 3 HD2 PHE 3 -1.092 6.263 4.625 19 HE1 PHE 3 HE1 PHE 3 -2.761 2.536 7.365 20 HE2 PHE 3 HE2 PHE 3 -0.833 6.325 7.073 21 HZ PHE 3 HZ PHE 3 -1.670 4.461 8.445 22 1HN ABA 4 HN ABU 4 1.452 4.915 3.018 23 HA ABA 4 HA ABU 4 2.202 2.159 2.383 24 2HB ABA 4 HB ABU 4 2.135 1.556 4.567 25 1HG ABA 4 HG21 ABU 4 2.604 3.786 6.219 26 2HG ABA 4 HG22 ABU 4 1.081 2.937 5.951 27 3HG ABA 4 HG23 ABU 4 1.503 4.324 4.950 28 H LEU 5 HN LEU 5 4.282 4.061 4.399 29 HA LEU 5 HA LEU 5 5.405 5.771 2.519 30 1HB LEU 5 HB2 LEU 5 6.513 4.637 5.070 31 2HB LEU 5 HB1 LEU 5 7.447 5.735 4.074 32 HG LEU 5 HG LEU 5 5.504 7.368 4.301 33 1HD1 LEU 5 HD11 LEU 5 3.711 6.128 5.085 34 2HD1 LEU 5 HD12 LEU 5 4.279 6.962 6.531 35 3HD1 LEU 5 HD13 LEU 5 4.694 5.268 6.270 36 1HD2 LEU 5 HD21 LEU 5 7.594 7.709 5.441 37 2HD2 LEU 5 HD22 LEU 5 7.130 6.576 6.710 38 3HD2 LEU 5 HD23 LEU 5 6.265 8.103 6.533 39 HA PRO 6 HA PRO 6 8.947 2.595 1.668 40 1HB PRO 6 HB2 PRO 6 7.877 -0.011 2.484 41 2HB PRO 6 HB1 PRO 6 9.436 0.724 2.863 42 1HG PRO 6 HG2 PRO 6 7.509 0.411 4.717 43 2HG PRO 6 HG1 PRO 6 8.626 1.787 4.737 44 1HD PRO 6 HD2 PRO 6 5.788 1.662 3.785 45 2HD PRO 6 HD1 PRO 6 6.605 2.924 4.727 46 H GLY 7 HN GLY 7 8.109 3.119 -0.393 47 1HA GLY 7 HA2 GLY 7 6.190 1.211 -1.536 48 2HA GLY 7 HA1 GLY 7 6.570 2.800 -2.184 49 H GLY 8 HN GLY 8 7.725 -0.483 -1.802 50 1HA GLY 8 HA2 GLY 8 8.888 -0.501 -4.401 51 2HA GLY 8 HA1 GLY 8 10.125 -0.388 -3.153 52 H GLY 9 HN GLY 9 7.531 -2.338 -4.459 53 1HA GLY 9 HA2 GLY 9 7.231 -4.631 -4.447 54 2HA GLY 9 HA1 GLY 9 8.812 -4.790 -3.692 55 H GLY 10 HN GLY 10 8.996 -4.732 -1.457 56 1HA GLY 10 HA2 GLY 10 6.701 -5.607 0.046 57 2HA GLY 10 HA1 GLY 10 8.303 -5.265 0.685 58 H VAL 11 HN VAL 11 5.129 -4.057 0.181 59 HA VAL 11 HA VAL 11 5.962 -1.408 1.169 60 HB VAL 11 HB VAL 11 3.896 -0.486 0.225 61 1HG1 VAL 11 HG11 VAL 11 4.467 -1.312 -2.281 62 2HG1 VAL 11 HG12 VAL 11 5.928 -1.837 -1.447 63 3HG1 VAL 11 HG13 VAL 11 5.442 -0.142 -1.392 64 1HG2 VAL 11 HG21 VAL 11 2.672 -2.741 0.416 65 2HG2 VAL 11 HG22 VAL 11 3.385 -3.108 -1.156 66 3HG2 VAL 11 HG23 VAL 11 2.316 -1.717 -0.977 67 H CYS 12 HN CYS 12 4.735 -0.325 2.559 68 HA CYS 12 HA CYS 12 3.332 -1.860 4.562 69 1HB CYS 12 HB2 CYS 12 4.549 -0.250 5.610 70 2HB CYS 12 HB1 CYS 12 4.500 0.833 4.240 71 1HN ABA 13 HN ABU 13 1.115 -1.896 4.759 72 HA ABA 13 HA ABU 13 -0.601 -0.120 3.258 73 2HB ABA 13 HB ABU 13 -1.393 -2.792 4.443 74 1HG ABA 13 HG21 ABU 13 -0.819 -0.202 5.784 75 2HG ABA 13 HG22 ABU 13 -0.608 -1.852 6.368 76 3HG ABA 13 HG23 ABU 13 -2.215 -1.126 6.340 77 H LEU 14 HN LEU 14 0.294 -3.565 2.986 78 HA LEU 14 HA LEU 14 0.582 -3.364 0.195 79 1HB LEU 14 HB2 LEU 14 1.969 -4.860 1.384 80 2HB LEU 14 HB1 LEU 14 0.601 -5.646 2.146 81 HG LEU 14 HG LEU 14 -0.053 -6.526 -0.074 82 1HD1 LEU 14 HD11 LEU 14 1.132 -6.195 -1.985 83 2HD1 LEU 14 HD12 LEU 14 2.662 -5.991 -1.133 84 3HD1 LEU 14 HD13 LEU 14 1.494 -4.669 -1.179 85 1HD2 LEU 14 HD21 LEU 14 1.782 -8.220 -0.161 86 2HD2 LEU 14 HD22 LEU 14 1.100 -7.960 1.444 87 3HD2 LEU 14 HD23 LEU 14 2.655 -7.247 1.023 88 1HN ABA 15 HN ABU 15 -1.352 -2.724 -0.701 89 HA ABA 15 HA ABU 15 -3.349 -4.869 -0.954 90 2HB ABA 15 HB ABU 15 -3.999 -3.698 -3.074 91 1HG ABA 15 HG21 ABU 15 -1.090 -4.455 -3.041 92 2HG ABA 15 HG22 ABU 15 -2.261 -4.683 -4.340 93 3HG ABA 15 HG23 ABU 15 -2.387 -5.634 -2.860 94 1HN DHA 16 HN DHA 16 -5.565 -4.244 -1.182 95 2HB DHA 16 HB1 DHA 16 -7.378 -2.538 -2.178 96 3HB DHA 16 HB2 DHA 16 -8.268 -1.629 -0.810 97 H GLU 17 HN GLU 17 -5.328 -3.677 1.605 98 HA GLU 17 HA GLU 17 -6.801 -2.634 3.760 99 1HB GLU 17 HB2 GLU 17 -5.300 -4.581 3.920 100 2HB GLU 17 HB1 GLU 17 -3.914 -3.539 3.644 101 1HG GLU 17 HG2 GLU 17 -4.352 -2.380 5.734 102 2HG GLU 17 HG1 GLU 17 -5.766 -3.399 6.009 103 H CYS 18 HN CYS 18 -4.050 -1.409 1.942 104 HA CYS 18 HA CYS 18 -4.475 1.184 3.232 105 1HB CYS 18 HB2 CYS 18 -1.731 0.116 2.618 106 2HB CYS 18 HB1 CYS 18 -2.113 1.645 3.365 107 H ILE 19 HN ILE 19 -1.881 0.373 1.054 108 HA ILE 19 HA ILE 19 -2.110 2.547 -0.495 109 HB ILE 19 HB ILE 19 -0.179 0.941 -0.364 110 1HG1 ILE 19 HG12 ILE 19 -1.086 2.068 -3.009 111 2HG1 ILE 19 HG11 ILE 19 -0.021 2.807 -1.818 112 1HG2 ILE 19 HG21 ILE 19 -0.848 -0.469 -2.797 113 2HG2 ILE 19 HG22 ILE 19 -1.977 -0.854 -1.497 114 3HG2 ILE 19 HG23 ILE 19 -0.245 -1.093 -1.262 115 1HD1 ILE 19 HD11 ILE 19 1.294 2.057 -3.660 116 2HD1 ILE 19 HD12 ILE 19 0.579 0.446 -3.573 117 3HD1 ILE 19 HD13 ILE 19 1.632 1.016 -2.277 118 1HN TEE 20 HN TEA 20 -3.777 -0.443 -0.950 119 HB2 TEE 20 HB2 TEA 20 -5.223 -2.285 -2.727 120 HA TEE 20 HA TEA 20 -4.590 -1.099 -2.259 Start of MODEL 15 1 1H CYS 1 HT1 CYS 1 5.791 7.865 1.044 2 2H CYS 1 HT2 CYS 1 4.882 9.194 1.579 3 3H CYS 1 HT3 CYS 1 5.870 9.339 0.208 4 HA CYS 1 HA CYS 1 3.288 7.995 0.528 5 1HB CYS 1 HB2 CYS 1 3.342 10.248 -0.384 6 2HB CYS 1 HB1 CYS 1 4.515 9.758 -1.601 7 1HN ABA 2 HN ABU 2 3.772 5.366 -1.761 8 HA ABA 2 HA ABU 2 1.562 5.546 -1.320 9 2HB ABA 2 HB ABU 2 0.807 7.946 -0.433 10 1HG ABA 2 HG21 ABU 2 0.378 8.549 -2.746 11 2HG ABA 2 HG22 ABU 2 0.086 6.829 -2.495 12 3HG ABA 2 HG23 ABU 2 1.566 7.367 -3.291 13 H PHE 3 HN PHE 3 0.133 5.318 0.387 14 HA PHE 3 HA PHE 3 0.770 6.071 3.062 15 1HB PHE 3 HB2 PHE 3 -1.554 5.604 2.178 16 2HB PHE 3 HB1 PHE 3 -1.138 3.894 2.191 17 HD1 PHE 3 HD1 PHE 3 -2.258 2.835 3.884 18 HD2 PHE 3 HD2 PHE 3 -0.554 6.661 4.622 19 HE1 PHE 3 HE1 PHE 3 -2.939 2.678 6.243 20 HE2 PHE 3 HE2 PHE 3 -1.231 6.512 6.983 21 HZ PHE 3 HZ PHE 3 -2.440 4.527 7.792 22 1HN ABA 4 HN ABU 4 2.448 5.268 4.070 23 HA ABA 4 HA ABU 4 3.263 2.492 3.565 24 2HB ABA 4 HB ABU 4 3.568 1.961 5.831 25 1HG ABA 4 HG21 ABU 4 1.490 2.247 6.919 26 2HG ABA 4 HG22 ABU 4 1.130 2.232 5.191 27 3HG ABA 4 HG23 ABU 4 1.170 3.761 6.075 28 H LEU 5 HN LEU 5 5.360 3.133 5.783 29 HA LEU 5 HA LEU 5 6.841 5.332 4.782 30 1HB LEU 5 HB2 LEU 5 7.700 3.106 6.618 31 2HB LEU 5 HB1 LEU 5 8.629 4.559 6.299 32 HG LEU 5 HG LEU 5 5.903 4.474 7.602 33 1HD1 LEU 5 HD11 LEU 5 8.232 3.747 8.748 34 2HD1 LEU 5 HD12 LEU 5 6.899 4.507 9.617 35 3HD1 LEU 5 HD13 LEU 5 8.256 5.484 9.049 36 1HD2 LEU 5 HD21 LEU 5 7.747 6.732 6.874 37 2HD2 LEU 5 HD22 LEU 5 6.522 6.885 8.132 38 3HD2 LEU 5 HD23 LEU 5 6.041 6.531 6.473 39 HA PRO 6 HA PRO 6 9.887 2.004 2.925 40 1HB PRO 6 HB2 PRO 6 8.672 -0.376 2.242 41 2HB PRO 6 HB1 PRO 6 9.632 -0.128 3.704 42 1HG PRO 6 HG2 PRO 6 6.666 -0.083 3.348 43 2HG PRO 6 HG1 PRO 6 7.627 -0.784 4.663 44 1HD PRO 6 HD2 PRO 6 6.371 1.568 4.953 45 2HD PRO 6 HD1 PRO 6 7.964 1.277 5.685 46 H GLY 7 HN GLY 7 10.254 2.034 0.759 47 1HA GLY 7 HA2 GLY 7 7.894 2.292 -1.000 48 2HA GLY 7 HA1 GLY 7 9.252 3.400 -1.115 49 H GLY 8 HN GLY 8 8.101 0.189 -1.794 50 1HA GLY 8 HA2 GLY 8 9.663 -0.146 -4.072 51 2HA GLY 8 HA1 GLY 8 10.520 -0.927 -2.749 52 H GLY 9 HN GLY 9 10.210 -2.949 -3.827 53 1HA GLY 9 HA2 GLY 9 7.559 -3.987 -4.244 54 2HA GLY 9 HA1 GLY 9 9.058 -4.899 -4.302 55 H GLY 10 HN GLY 10 6.428 -3.832 -2.329 56 1HA GLY 10 HA2 GLY 10 5.734 -5.386 -0.530 57 2HA GLY 10 HA1 GLY 10 7.444 -5.524 -0.129 58 H VAL 11 HN VAL 11 4.771 -3.244 -0.338 59 HA VAL 11 HA VAL 11 6.176 -1.489 1.559 60 HB VAL 11 HB VAL 11 4.550 0.264 0.866 61 1HG1 VAL 11 HG11 VAL 11 6.387 -1.033 -1.114 62 2HG1 VAL 11 HG12 VAL 11 6.593 0.468 -0.209 63 3HG1 VAL 11 HG13 VAL 11 5.458 0.398 -1.559 64 1HG2 VAL 11 HG21 VAL 11 3.781 -1.500 -1.440 65 2HG2 VAL 11 HG22 VAL 11 3.002 -0.031 -0.850 66 3HG2 VAL 11 HG23 VAL 11 2.866 -1.530 0.068 67 H CYS 12 HN CYS 12 4.840 -0.222 2.913 68 HA CYS 12 HA CYS 12 3.164 -1.725 4.656 69 1HB CYS 12 HB2 CYS 12 4.356 -0.088 5.731 70 2HB CYS 12 HB1 CYS 12 4.271 1.018 4.379 71 1HN ABA 13 HN ABU 13 0.921 -1.733 4.713 72 HA ABA 13 HA ABU 13 -0.658 0.098 3.139 73 2HB ABA 13 HB ABU 13 -1.655 -2.545 4.214 74 1HG ABA 13 HG21 ABU 13 -0.564 -1.561 6.096 75 2HG ABA 13 HG22 ABU 13 -2.298 -1.288 6.281 76 3HG ABA 13 HG23 ABU 13 -1.250 0.024 5.736 77 H LEU 14 HN LEU 14 0.456 -3.234 2.848 78 HA LEU 14 HA LEU 14 0.491 -3.068 0.032 79 1HB LEU 14 HB2 LEU 14 2.159 -4.359 1.112 80 2HB LEU 14 HB1 LEU 14 0.967 -5.284 2.007 81 HG LEU 14 HG LEU 14 0.202 -6.238 -0.169 82 1HD1 LEU 14 HD11 LEU 14 1.281 -4.368 -1.513 83 2HD1 LEU 14 HD12 LEU 14 1.462 -6.009 -2.137 84 3HD1 LEU 14 HD13 LEU 14 2.800 -5.236 -1.287 85 1HD2 LEU 14 HD21 LEU 14 1.400 -7.871 0.776 86 2HD2 LEU 14 HD22 LEU 14 2.689 -6.768 1.260 87 3HD2 LEU 14 HD23 LEU 14 2.656 -7.425 -0.376 88 1HN ABA 15 HN ABU 15 -1.565 -2.758 -0.759 89 HA ABA 15 HA ABU 15 -3.314 -5.121 -0.575 90 2HB ABA 15 HB ABU 15 -4.125 -4.344 -2.879 91 1HG ABA 15 HG21 ABU 15 -3.023 -6.232 -3.271 92 2HG ABA 15 HG22 ABU 15 -1.841 -5.880 -2.011 93 3HG ABA 15 HG23 ABU 15 -1.606 -5.250 -3.642 94 1HN DHA 16 HN DHA 16 -5.569 -4.706 -1.053 95 2HB DHA 16 HB1 DHA 16 -7.535 -3.271 -2.181 96 3HB DHA 16 HB2 DHA 16 -8.514 -2.349 -0.880 97 H GLU 17 HN GLU 17 -5.392 -3.895 1.660 98 HA GLU 17 HA GLU 17 -6.956 -2.824 3.733 99 1HB GLU 17 HB2 GLU 17 -5.219 -4.616 3.961 100 2HB GLU 17 HB1 GLU 17 -3.982 -3.384 3.764 101 1HG GLU 17 HG2 GLU 17 -4.189 -3.849 6.078 102 2HG GLU 17 HG1 GLU 17 -4.877 -2.253 5.790 103 H CYS 18 HN CYS 18 -4.401 -1.460 1.765 104 HA CYS 18 HA CYS 18 -4.966 1.168 2.913 105 1HB CYS 18 HB2 CYS 18 -2.155 0.277 2.430 106 2HB CYS 18 HB1 CYS 18 -2.680 1.749 3.209 107 H ILE 19 HN ILE 19 -2.235 0.259 0.936 108 HA ILE 19 HA ILE 19 -2.571 2.426 -0.713 109 HB ILE 19 HB ILE 19 -0.488 0.918 -0.205 110 1HG1 ILE 19 HG12 ILE 19 -0.575 3.138 -1.403 111 2HG1 ILE 19 HG11 ILE 19 0.757 2.077 -1.845 112 1HG2 ILE 19 HG21 ILE 19 -0.263 -0.959 -1.336 113 2HG2 ILE 19 HG22 ILE 19 -0.292 -0.050 -2.846 114 3HG2 ILE 19 HG23 ILE 19 -1.795 -0.660 -2.156 115 1HD1 ILE 19 HD11 ILE 19 -1.664 1.850 -3.486 116 2HD1 ILE 19 HD12 ILE 19 0.035 1.834 -3.950 117 3HD1 ILE 19 HD13 ILE 19 -0.773 3.365 -3.617 118 1HN TEE 20 HN TEA 20 -3.670 -0.807 -1.080 119 HB2 TEE 20 HB2 TEA 20 -4.406 -1.807 -4.759 120 HA TEE 20 HA TEA 20 -5.057 -1.706 -2.427 Start of MODEL 16 1 1H CYS 1 HT1 CYS 1 5.839 6.343 -0.146 2 2H CYS 1 HT2 CYS 1 5.393 7.960 -0.401 3 3H CYS 1 HT3 CYS 1 6.269 7.120 -1.589 4 HA CYS 1 HA CYS 1 3.476 6.663 -0.738 5 1HB CYS 1 HB2 CYS 1 3.764 8.480 -2.323 6 2HB CYS 1 HB1 CYS 1 4.745 7.455 -3.366 7 1HN ABA 2 HN ABU 2 3.333 3.433 -2.135 8 HA ABA 2 HA ABU 2 1.224 4.111 -1.671 9 2HB ABA 2 HB ABU 2 1.193 6.879 -1.429 10 1HG ABA 2 HG21 ABU 2 -0.235 5.120 -2.736 11 2HG ABA 2 HG22 ABU 2 0.815 5.567 -4.082 12 3HG ABA 2 HG23 ABU 2 -0.168 6.796 -3.284 13 H PHE 3 HN PHE 3 -0.034 4.624 0.109 14 HA PHE 3 HA PHE 3 0.895 5.931 2.444 15 1HB PHE 3 HB2 PHE 3 -1.494 5.642 2.024 16 2HB PHE 3 HB1 PHE 3 -1.313 3.891 2.069 17 HD1 PHE 3 HD1 PHE 3 -2.088 2.896 3.968 18 HD2 PHE 3 HD2 PHE 3 -0.390 6.785 4.251 19 HE1 PHE 3 HE1 PHE 3 -2.525 2.902 6.386 20 HE2 PHE 3 HE2 PHE 3 -0.823 6.798 6.671 21 HZ PHE 3 HZ PHE 3 -1.889 4.855 7.742 22 1HN ABA 4 HN ABU 4 2.660 5.233 3.436 23 HA ABA 4 HA ABU 4 3.377 2.442 3.417 24 2HB ABA 4 HB ABU 4 2.172 2.182 5.402 25 1HG ABA 4 HG21 ABU 4 3.088 4.936 6.219 26 2HG ABA 4 HG22 ABU 4 2.183 3.838 7.260 27 3HG ABA 4 HG23 ABU 4 1.456 4.446 5.772 28 H LEU 5 HN LEU 5 5.304 2.903 5.675 29 HA LEU 5 HA LEU 5 6.901 5.153 5.019 30 1HB LEU 5 HB2 LEU 5 7.629 2.625 6.497 31 2HB LEU 5 HB1 LEU 5 8.656 4.042 6.384 32 HG LEU 5 HG LEU 5 5.932 3.967 7.684 33 1HD1 LEU 5 HD11 LEU 5 6.914 3.358 9.575 34 2HD1 LEU 5 HD12 LEU 5 8.145 4.609 9.404 35 3HD1 LEU 5 HD13 LEU 5 8.377 3.034 8.646 36 1HD2 LEU 5 HD21 LEU 5 7.339 6.190 8.550 37 2HD2 LEU 5 HD22 LEU 5 5.985 6.175 7.420 38 3HD2 LEU 5 HD23 LEU 5 7.641 6.133 6.814 39 HA PRO 6 HA PRO 6 9.764 2.042 2.631 40 1HB PRO 6 HB2 PRO 6 8.576 -0.253 1.737 41 2HB PRO 6 HB1 PRO 6 9.508 -0.147 3.234 42 1HG PRO 6 HG2 PRO 6 6.548 -0.074 2.832 43 2HG PRO 6 HG1 PRO 6 7.489 -0.911 4.080 44 1HD PRO 6 HD2 PRO 6 6.215 1.412 4.564 45 2HD PRO 6 HD1 PRO 6 7.760 1.005 5.337 46 H GLY 7 HN GLY 7 10.044 2.056 0.389 47 1HA GLY 7 HA2 GLY 7 7.630 2.701 -1.190 48 2HA GLY 7 HA1 GLY 7 9.117 3.623 -1.355 49 H GLY 8 HN GLY 8 9.097 0.162 -0.882 50 1HA GLY 8 HA2 GLY 8 10.072 -0.140 -3.655 51 2HA GLY 8 HA1 GLY 8 10.667 -1.086 -2.298 52 H GLY 9 HN GLY 9 10.117 -3.109 -2.822 53 1HA GLY 9 HA2 GLY 9 7.683 -3.807 -4.138 54 2HA GLY 9 HA1 GLY 9 8.825 -4.924 -3.408 55 H GLY 10 HN GLY 10 8.649 -5.383 -1.155 56 1HA GLY 10 HA2 GLY 10 5.946 -5.594 -0.245 57 2HA GLY 10 HA1 GLY 10 7.385 -6.059 0.651 58 H VAL 11 HN VAL 11 5.103 -3.535 -0.010 59 HA VAL 11 HA VAL 11 6.431 -1.779 1.932 60 HB VAL 11 HB VAL 11 4.926 0.003 1.050 61 1HG1 VAL 11 HG11 VAL 11 6.956 0.235 0.065 62 2HG1 VAL 11 HG12 VAL 11 6.019 -0.171 -1.374 63 3HG1 VAL 11 HG13 VAL 11 6.970 -1.414 -0.562 64 1HG2 VAL 11 HG21 VAL 11 3.260 -1.791 0.188 65 2HG2 VAL 11 HG22 VAL 11 4.285 -1.814 -1.249 66 3HG2 VAL 11 HG23 VAL 11 3.495 -0.316 -0.750 67 H CYS 12 HN CYS 12 4.685 -0.201 2.791 68 HA CYS 12 HA CYS 12 3.018 -1.736 4.585 69 1HB CYS 12 HB2 CYS 12 4.118 -0.118 5.753 70 2HB CYS 12 HB1 CYS 12 4.195 0.975 4.392 71 1HN ABA 13 HN ABU 13 0.788 -1.614 4.610 72 HA ABA 13 HA ABU 13 -0.772 0.154 3.037 73 2HB ABA 13 HB ABU 13 -1.657 -2.625 3.815 74 1HG ABA 13 HG21 ABU 13 -0.877 -1.980 5.883 75 2HG ABA 13 HG22 ABU 13 -2.514 -1.324 5.931 76 3HG ABA 13 HG23 ABU 13 -1.148 -0.262 5.574 77 H LEU 14 HN LEU 14 0.697 -2.964 2.382 78 HA LEU 14 HA LEU 14 0.537 -2.494 -0.408 79 1HB LEU 14 HB2 LEU 14 2.460 -3.586 0.406 80 2HB LEU 14 HB1 LEU 14 1.516 -4.767 1.293 81 HG LEU 14 HG LEU 14 0.743 -5.684 -0.878 82 1HD1 LEU 14 HD11 LEU 14 3.009 -4.334 -2.245 83 2HD1 LEU 14 HD12 LEU 14 1.506 -3.436 -2.038 84 3HD1 LEU 14 HD13 LEU 14 1.505 -4.971 -2.911 85 1HD2 LEU 14 HD21 LEU 14 2.680 -7.004 -1.231 86 2HD2 LEU 14 HD22 LEU 14 2.672 -6.576 0.482 87 3HD2 LEU 14 HD23 LEU 14 3.740 -5.727 -0.637 88 1HN ABA 15 HN ABU 15 -1.692 -2.363 -0.841 89 HA ABA 15 HA ABU 15 -3.079 -4.960 -0.804 90 2HB ABA 15 HB ABU 15 -4.180 -4.113 -2.977 91 1HG ABA 15 HG21 ABU 15 -1.281 -4.897 -3.133 92 2HG ABA 15 HG22 ABU 15 -2.586 -5.320 -4.239 93 3HG ABA 15 HG23 ABU 15 -2.551 -6.005 -2.615 94 1HN DHA 16 HN DHA 16 -5.389 -4.790 -0.999 95 2HB DHA 16 HB1 DHA 16 -7.578 -3.603 -1.973 96 3HB DHA 16 HB2 DHA 16 -8.556 -2.775 -0.611 97 H GLU 17 HN GLU 17 -5.178 -3.980 1.764 98 HA GLU 17 HA GLU 17 -6.799 -3.005 3.846 99 1HB GLU 17 HB2 GLU 17 -4.991 -4.730 4.041 100 2HB GLU 17 HB1 GLU 17 -3.810 -3.435 3.923 101 1HG GLU 17 HG2 GLU 17 -4.634 -2.449 5.967 102 2HG GLU 17 HG1 GLU 17 -5.906 -3.665 6.065 103 H CYS 18 HN CYS 18 -4.333 -1.464 1.889 104 HA CYS 18 HA CYS 18 -5.063 1.070 3.158 105 1HB CYS 18 HB2 CYS 18 -2.225 0.551 2.420 106 2HB CYS 18 HB1 CYS 18 -2.868 1.848 3.397 107 H ILE 19 HN ILE 19 -2.451 0.446 0.877 108 HA ILE 19 HA ILE 19 -3.127 2.667 -0.574 109 HB ILE 19 HB ILE 19 -1.390 2.164 -2.108 110 1HG1 ILE 19 HG12 ILE 19 -1.348 -0.634 -0.973 111 2HG1 ILE 19 HG11 ILE 19 -1.963 -0.191 -2.562 112 1HG2 ILE 19 HG21 ILE 19 -1.055 1.971 0.733 113 2HG2 ILE 19 HG22 ILE 19 -0.058 2.801 -0.461 114 3HG2 ILE 19 HG23 ILE 19 0.221 1.095 -0.112 115 1HD1 ILE 19 HD11 ILE 19 0.727 0.761 -2.196 116 2HD1 ILE 19 HD12 ILE 19 0.062 -0.290 -3.444 117 3HD1 ILE 19 HD13 ILE 19 0.616 -0.978 -1.917 118 1HN TEE 20 HN TEA 20 -4.010 -0.592 -1.023 119 HB2 TEE 20 HB2 TEA 20 -4.611 -1.460 -4.690 120 HA TEE 20 HA TEA 20 -5.268 -1.599 -2.341 Start of MODEL 17 1 1H CYS 1 HT1 CYS 1 3.935 8.449 -0.318 2 2H CYS 1 HT2 CYS 1 4.581 8.200 -1.863 3 3H CYS 1 HT3 CYS 1 4.772 7.017 -0.663 4 HA CYS 1 HA CYS 1 2.209 7.032 -0.615 5 1HB CYS 1 HB2 CYS 1 1.975 8.925 -2.130 6 2HB CYS 1 HB1 CYS 1 2.871 8.065 -3.377 7 1HN ABA 2 HN ABU 2 2.330 3.851 -2.127 8 HA ABA 2 HA ABU 2 0.236 4.182 -1.332 9 2HB ABA 2 HB ABU 2 -0.368 6.761 -0.895 10 1HG ABA 2 HG21 ABU 2 -0.290 5.521 -3.639 11 2HG ABA 2 HG22 ABU 2 -1.386 6.784 -3.072 12 3HG ABA 2 HG23 ABU 2 -1.495 5.157 -2.403 13 H PHE 3 HN PHE 3 -0.794 4.380 0.644 14 HA PHE 3 HA PHE 3 0.315 5.775 2.865 15 1HB PHE 3 HB2 PHE 3 -2.092 5.216 2.694 16 2HB PHE 3 HB1 PHE 3 -1.693 3.506 2.834 17 HD1 PHE 3 HD1 PHE 3 -2.336 2.673 4.873 18 HD2 PHE 3 HD2 PHE 3 -0.653 6.576 4.684 19 HE1 PHE 3 HE1 PHE 3 -2.474 2.846 7.321 20 HE2 PHE 3 HE2 PHE 3 -0.794 6.761 7.134 21 HZ PHE 3 HZ PHE 3 -1.705 4.880 8.458 22 1HN ABA 4 HN ABU 4 2.301 5.222 3.452 23 HA ABA 4 HA ABU 4 3.215 2.479 3.416 24 2HB ABA 4 HB ABU 4 2.480 2.200 5.597 25 1HG ABA 4 HG21 ABU 4 2.335 3.936 7.296 26 2HG ABA 4 HG22 ABU 4 1.485 4.429 5.830 27 3HG ABA 4 HG23 ABU 4 3.079 5.094 6.194 28 H LEU 5 HN LEU 5 5.479 3.262 5.275 29 HA LEU 5 HA LEU 5 6.723 5.579 4.279 30 1HB LEU 5 HB2 LEU 5 7.741 3.144 5.694 31 2HB LEU 5 HB1 LEU 5 8.869 4.329 5.069 32 HG LEU 5 HG LEU 5 8.411 4.677 7.438 33 1HD1 LEU 5 HD11 LEU 5 9.020 6.619 6.215 34 2HD1 LEU 5 HD12 LEU 5 7.701 7.074 7.292 35 3HD1 LEU 5 HD13 LEU 5 7.387 6.805 5.578 36 1HD2 LEU 5 HD21 LEU 5 5.998 3.817 7.218 37 2HD2 LEU 5 HD22 LEU 5 5.606 5.482 6.785 38 3HD2 LEU 5 HD23 LEU 5 6.328 5.126 8.357 39 HA PRO 6 HA PRO 6 8.923 2.911 0.992 40 1HB PRO 6 HB2 PRO 6 8.375 0.292 0.746 41 2HB PRO 6 HB1 PRO 6 9.592 0.881 1.883 42 1HG PRO 6 HG2 PRO 6 6.793 -0.014 2.395 43 2HG PRO 6 HG1 PRO 6 8.253 -0.282 3.362 44 1HD PRO 6 HD2 PRO 6 6.341 1.651 3.876 45 2HD PRO 6 HD1 PRO 6 8.014 1.699 4.466 46 H GLY 7 HN GLY 7 8.208 2.720 -1.148 47 1HA GLY 7 HA2 GLY 7 5.299 2.364 -1.512 48 2HA GLY 7 HA1 GLY 7 6.129 3.750 -2.200 49 H GLY 8 HN GLY 8 7.610 0.585 -2.112 50 1HA GLY 8 HA2 GLY 8 7.499 0.565 -5.052 51 2HA GLY 8 HA1 GLY 8 8.732 -0.215 -4.074 52 H GLY 9 HN GLY 9 8.290 -2.241 -3.110 53 1HA GLY 9 HA2 GLY 9 6.022 -3.624 -4.401 54 2HA GLY 9 HA1 GLY 9 7.547 -4.383 -3.972 55 H GLY 10 HN GLY 10 7.904 -5.071 -1.874 56 1HA GLY 10 HA2 GLY 10 5.568 -5.661 -0.317 57 2HA GLY 10 HA1 GLY 10 7.233 -6.005 0.133 58 H VAL 11 HN VAL 11 4.705 -3.611 0.131 59 HA VAL 11 HA VAL 11 6.295 -1.962 1.978 60 HB VAL 11 HB VAL 11 5.032 -0.021 1.149 61 1HG1 VAL 11 HG11 VAL 11 5.856 -0.426 -1.390 62 2HG1 VAL 11 HG12 VAL 11 6.718 -1.736 -0.585 63 3HG1 VAL 11 HG13 VAL 11 6.955 -0.070 -0.059 64 1HG2 VAL 11 HG21 VAL 11 3.755 -0.438 -1.057 65 2HG2 VAL 11 HG22 VAL 11 2.956 -0.837 0.465 66 3HG2 VAL 11 HG23 VAL 11 3.663 -2.116 -0.521 67 H CYS 12 HN CYS 12 4.894 -0.361 3.057 68 HA CYS 12 HA CYS 12 3.009 -1.595 4.808 69 1HB CYS 12 HB2 CYS 12 4.299 0.078 5.758 70 2HB CYS 12 HB1 CYS 12 4.232 1.085 4.332 71 1HN ABA 13 HN ABU 13 0.840 -1.658 4.526 72 HA ABA 13 HA ABU 13 -0.626 0.208 2.930 73 2HB ABA 13 HB ABU 13 -1.696 -2.515 3.601 74 1HG ABA 13 HG21 ABU 13 -2.415 -1.241 5.817 75 2HG ABA 13 HG22 ABU 13 -0.888 -0.406 5.535 76 3HG ABA 13 HG23 ABU 13 -0.914 -2.159 5.716 77 H LEU 14 HN LEU 14 0.782 -2.957 2.337 78 HA LEU 14 HA LEU 14 0.618 -2.542 -0.472 79 1HB LEU 14 HB2 LEU 14 2.540 -3.633 0.376 80 2HB LEU 14 HB1 LEU 14 1.580 -4.794 1.271 81 HG LEU 14 HG LEU 14 0.844 -5.790 -0.835 82 1HD1 LEU 14 HD11 LEU 14 2.926 -4.187 -2.269 83 2HD1 LEU 14 HD12 LEU 14 1.274 -3.587 -2.111 84 3HD1 LEU 14 HD13 LEU 14 1.582 -5.119 -2.933 85 1HD2 LEU 14 HD21 LEU 14 3.837 -5.678 -0.882 86 2HD2 LEU 14 HD22 LEU 14 2.772 -7.054 -1.169 87 3HD2 LEU 14 HD23 LEU 14 2.975 -6.420 0.466 88 1HN ABA 15 HN ABU 15 -1.617 -2.395 -0.868 89 HA ABA 15 HA ABU 15 -3.056 -4.968 -0.736 90 2HB ABA 15 HB ABU 15 -4.007 -3.285 -2.900 91 1HG ABA 15 HG21 ABU 15 -2.071 -3.631 -4.410 92 2HG ABA 15 HG22 ABU 15 -1.120 -4.132 -3.012 93 3HG ABA 15 HG23 ABU 15 -1.750 -2.490 -3.104 94 1HN DHA 16 HN DHA 16 -5.402 -4.700 -0.927 95 2HB DHA 16 HB1 DHA 16 -7.524 -3.426 -1.852 96 3HB DHA 16 HB2 DHA 16 -8.449 -2.540 -0.489 97 H GLU 17 HN GLU 17 -5.087 -3.865 1.856 98 HA GLU 17 HA GLU 17 -6.622 -2.819 3.968 99 1HB GLU 17 HB2 GLU 17 -4.754 -4.535 4.103 100 2HB GLU 17 HB1 GLU 17 -3.629 -3.190 3.986 101 1HG GLU 17 HG2 GLU 17 -3.884 -3.818 6.279 102 2HG GLU 17 HG1 GLU 17 -4.603 -2.228 6.025 103 H CYS 18 HN CYS 18 -4.285 -1.379 1.819 104 HA CYS 18 HA CYS 18 -4.933 1.224 2.956 105 1HB CYS 18 HB2 CYS 18 -2.085 0.679 2.269 106 2HB CYS 18 HB1 CYS 18 -2.745 1.980 3.227 107 H ILE 19 HN ILE 19 -2.331 0.344 0.751 108 HA ILE 19 HA ILE 19 -2.828 2.492 -0.861 109 HB ILE 19 HB ILE 19 -0.699 1.022 -0.593 110 1HG1 ILE 19 HG12 ILE 19 -1.049 3.181 -1.929 111 2HG1 ILE 19 HG11 ILE 19 0.329 2.169 -2.342 112 1HG2 ILE 19 HG21 ILE 19 -0.453 -0.180 -2.945 113 2HG2 ILE 19 HG22 ILE 19 -2.182 -0.420 -2.693 114 3HG2 ILE 19 HG23 ILE 19 -1.026 -1.014 -1.501 115 1HD1 ILE 19 HD11 ILE 19 -1.849 3.046 -3.971 116 2HD1 ILE 19 HD12 ILE 19 -1.765 1.285 -3.947 117 3HD1 ILE 19 HD13 ILE 19 -0.356 2.228 -4.436 118 1HN TEE 20 HN TEA 20 -3.982 -0.751 -1.160 119 HB2 TEE 20 HB2 TEA 20 -5.702 -2.390 -4.079 120 HA TEE 20 HA TEA 20 -5.385 -1.549 -2.219
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