*HEADER DE NOVO PROTEIN, ANTIMICROBIAL PROTEIN 30-NOV-08 SMS20057 *TITLE NMR STRUCTURE OF DESIGNED PEPTIDE, YI12WF IN THE PRESENCE OF *TITLE 2 LIPOPOLYSACCHARIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: YI12WF; *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: CHEMICAL SYNTHESIS *KEYWDS DESIGNED PEPTIDE, LPS, TRNOE, ANTIMICROBIAL PEPTIDE, DE NOVO PROTEIN, *KEYWDS 2 ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 15 *AUTHOR A.BHUNIA, S.BHATTACHARJYA 1 TYR HA 2 VAL H 3.0 2.0 1 TYR QB 2 VAL H 3.5 2.0 1 TYR QD 1 TYR HA 3.5 2.0 1 TYR QE 1 TYR HA 5.5 2.0 1 TYR QE 1 TYR QB 4.0 2.0 1 TYR QE 3 LEU QB 4.5 2.0 1 TYR QE 3 LEU QD1 4.7 2.0 1 TYR QE 3 LEU QD2 4.8 2.0 1 TYR QE 2 VAL QG1 3.0 2.0 1 TYR QE 2 VAL QG2 4.3 2.0 2 VAL HA 3 LEU H 3.5 2.0 2 VAL HB 3 LEU H 3.3 2.0 2 VAL H 2 VAL QG1 3.5 2.0 2 VAL H 2 VAL QG2 3.8 2.0 2 VAL QG1 3 LEU H 3.5 2.0 2 VAL QG2 3 LEU H 3.5 2.0 2 VAL QG1 4 TRP HE3 5.5 2.0 2 VAL QG1 4 TRP HZ2 4.5 2.0 2 VAL QG1 4 TRP HZ3 4.0 2.0 2 VAL QG1 4 TRP HE3 4.0 2.0 2 VAL QG1 4 TRP HD1 5.5 2.0 2 VAL QG1 4 TRP HE1 5.5 2.0 2 VAL QG2 4 TRP HH2 4.0 2.0 2 VAL QG2 4 TRP HZ2 5.0 2.0 2 VAL QG2 4 TRP HZ3 4.0 2.0 2 VAL QG2 4 TRP HE3 4.0 2.0 2 VAL QG2 4 TRP HD1 5.0 2.0 2 VAL QG2 4 TRP HE1 4.0 2.0 2 VAL HA 1 TYR QB 4.9 2.0 2 VAL HA 3 LEU QB 4.6 2.0 2 VAL HA 2 VAL QG1 3.5 2.0 2 VAL HA 2 VAL QG2 3.5 2.0 3 LEU HA 4 TRP H 3.5 2.0 3 LEU H 4 TRP H 2.6 2.0 3 LEU H 5 LYS H 3.6 2.0 3 LEU HA 5 LYS H 4.1 2.0 3 LEU QB 4 TRP H 3.5 2.0 3 LEU H 2 VAL QG1 4.0 2.0 3 LEU H 2 VAL QG2 4.0 2.0 3 LEU QD1 4 TRP HH2 4.6 2.0 3 LEU QD1 4 TRP HZ2 4.0 2.0 3 LEU QD1 4 TRP HZ3 4.5 2.0 3 LEU QD1 4 TRP HE3 4.0 2.0 3 LEU QD1 4 TRP HD1 5.0 2.0 3 LEU QD1 4 TRP HE1 4.0 2.0 3 LEU QD2 4 TRP HZ2 5.7 2.0 3 LEU QD2 4 TRP HZ3 5.8 2.0 3 LEU QD2 4 TRP HE3 4.4 2.0 3 LEU QD2 4 TRP HD1 4.0 2.0 3 LEU QD2 4 TRP HE1 4.0 2.0 3 LEU QB 2 VAL QG1 4.0 2.0 3 LEU QB 2 VAL QG2 3.5 2.0 3 LEU QB 3 LEU QD1 3.0 2.0 3 LEU QB 3 LEU QD2 3.0 2.0 4 TRP HA 5 LYS H 3.5 2.0 4 TRP H 5 LYS H 2.4 2.0 4 TRP QB 5 LYS H 4.0 2.0 4 TRP H 3 LEU QD1 3.5 2.0 4 TRP H 3 LEU QD2 3.5 2.0 4 TRP H 2 VAL QG1 3.6 2.0 4 TRP H 2 VAL QG2 3.6 2.0 4 TRP QB 3 LEU QD1 4.0 2.0 4 TRP QB 2 VAL QG1 4.0 2.0 4 TRP HA 6 ARG H 5.0 2.0 4 TRP HE3 9 PHE QB 3.9 2.0 4 TRP HZ2 9 PHE QB 3.4 2.0 9 PHE QB 4 TRP HZ3 3.7 2.0 4 TRP QB 9 PHE QE 4.0 2.0 5 LYS HA 6 ARG H 3.5 2.0 5 LYS H 6 ARG H 3.0 2.0 5 LYS QB 6 ARG H 3.3 2.0 6 ARG HA 7 LYS H 3.5 2.0 6 ARG H 7 LYS H 3.3 2.0 6 ARG QB 7 LYS H 3.0 2.0 7 LYS HA 8 ARG H 3.5 2.0 7 LYS QB 8 ARG H 3.5 2.0 8 ARG HA 9 PHE H 3.5 2.0 8 ARG H 9 PHE H 2.8 2.0 8 ARG HA 10 ILE H 4.3 2.0 8 ARG QB 9 PHE H 3.0 2.0 9 PHE HA 10 ILE H 3.5 2.0 9 PHE H 10 ILE H 3.2 2.0 9 PHE QB 11 PHE HD1 4.8 2.0 9 PHE QB 11 PHE HE1 4.5 2.0 10 ILE HA 11 PHE H 3.5 2.0 10 ILE H 11 PHE H 3.5 2.0 10 ILE HB 11 PHE H 3.3 2.0 10 ILE HB 11 PHE HE2 4.8 2.0 11 PHE HA 12 ILE H 3.5 2.0 11 PHE H 12 ILE H 2.8 2.0 11 PHE QB 12 ILE H 3.0 2.0 11 PHE H 12 ILE QD1 4.4 2.0 11 PHE HE2 9 PHE QB 4.5 2.0 11 PHE HZ 9 PHE QB 4.4 2.0 6 ARG QG 8 ARG HD3 4.0 2.0 6 ARG QB 8 ARG QB 4.5 2.0 7 LYS QB 8 ARG QB 5.0 2.0 6 ARG QD 7 LYS QD 4.0 2.0 7 LYS HE2 8 ARG HD2 4.5 2.0 12 ILE QD1 11 PHE HD2 5.0 2.0 12 ILE HG12 11 PHE HD1 4.0 2.0 5 LYS H 8 ARG H 5.5 2.0 6 ARG H 8 ARG H 3.5 2.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 H TYR 1 1.807 0.001 0.855 2 HA TYR 1 HA TYR 1 1.684 -0.766 -1.883 3 HB2 TYR 1 2HB TYR 1 1.795 1.191 -2.997 4 HB3 TYR 1 3HB TYR 1 1.123 1.889 -1.527 5 HD1 TYR 1 HD1 TYR 1 2.524 3.165 -0.001 6 HD2 TYR 1 HD2 TYR 1 4.135 1.495 -3.567 7 HE1 TYR 1 HE1 TYR 1 4.514 4.591 0.237 8 HE2 TYR 1 HE2 TYR 1 6.129 2.915 -3.338 9 HH TYR 1 HH TYR 1 6.405 5.472 -1.853 10 H VAL 2 H VAL 2 3.886 -0.581 -2.931 11 HA VAL 2 HA VAL 2 5.829 -1.727 -1.243 12 HB VAL 2 HB VAL 2 5.610 -1.970 -3.781 13 HG11 VAL 2 1HG1 VAL 2 7.602 0.042 -4.321 14 HG12 VAL 2 2HG1 VAL 2 6.060 -0.257 -5.126 15 HG13 VAL 2 3HG1 VAL 2 6.124 0.771 -3.694 16 HG21 VAL 2 3HG2 VAL 2 7.504 -3.089 -3.481 17 HG22 VAL 2 1HG2 VAL 2 8.416 -1.584 -3.602 18 HG23 VAL 2 2HG2 VAL 2 7.841 -2.143 -2.031 19 H LEU 3 H LEU 3 8.100 -0.224 -2.483 20 HA LEU 3 HA LEU 3 7.989 2.234 -0.872 21 HB2 LEU 3 2HB LEU 3 10.139 1.859 0.025 22 HB3 LEU 3 3HB LEU 3 9.227 0.370 0.263 23 HG LEU 3 HG LEU 3 11.465 -0.196 -0.362 24 HD11 LEU 3 1HD1 LEU 3 11.028 -1.689 -2.084 25 HD12 LEU 3 2HD1 LEU 3 9.921 -0.583 -2.897 26 HD13 LEU 3 3HD1 LEU 3 9.429 -1.383 -1.405 27 HD21 LEU 3 3HD2 LEU 3 12.708 0.837 -1.931 28 HD22 LEU 3 1HD2 LEU 3 11.549 2.145 -1.697 29 HD23 LEU 3 2HD2 LEU 3 11.350 1.021 -3.041 30 H TRP 4 H TRP 4 8.973 0.608 -3.738 31 HA TRP 4 HA TRP 4 10.175 3.108 -4.734 32 HB2 TRP 4 2HB TRP 4 11.323 1.438 -6.399 33 HB3 TRP 4 3HB TRP 4 11.989 1.671 -4.785 34 HD1 TRP 4 HD1 TRP 4 12.839 -0.600 -3.978 35 HE1 TRP 4 HE1 TRP 4 11.932 -3.009 -3.954 36 HE3 TRP 4 HE3 TRP 4 8.495 0.142 -6.570 37 HZ2 TRP 4 HZ2 TRP 4 9.675 -4.409 -4.908 38 HZ3 TRP 4 HZ3 TRP 4 7.018 -1.785 -6.972 39 HH2 TRP 4 HH2 TRP 4 7.598 -4.013 -6.158 40 H LYS 5 H LYS 5 7.384 2.388 -4.796 41 HA LYS 5 HA LYS 5 6.641 1.381 -7.337 42 HB2 LYS 5 2HB LYS 5 5.151 1.460 -5.334 43 HB3 LYS 5 3HB LYS 5 5.047 3.205 -5.528 44 HG2 LYS 5 2HG LYS 5 4.401 1.807 -7.980 45 HG3 LYS 5 3HG LYS 5 3.366 1.313 -6.638 46 HD2 LYS 5 2HD LYS 5 2.458 3.407 -6.389 47 HD3 LYS 5 3HD LYS 5 3.880 4.219 -7.049 48 HE2 LYS 5 2HE LYS 5 3.265 3.240 -9.284 49 HE3 LYS 5 3HE LYS 5 1.747 2.716 -8.555 50 HZ1 LYS 5 3HZ LYS 5 2.368 5.497 -8.119 51 HZ2 LYS 5 1HZ LYS 5 0.921 4.776 -8.618 52 HZ3 LYS 5 2HZ LYS 5 2.140 5.096 -9.746 53 H ARG 6 H ARG 6 8.279 4.119 -6.643 54 HA ARG 6 HA ARG 6 7.000 6.119 -8.141 55 HB2 ARG 6 2HB ARG 6 9.923 5.687 -7.513 56 HB3 ARG 6 3HB ARG 6 9.293 7.139 -8.281 57 HG2 ARG 6 2HG ARG 6 7.875 6.467 -5.837 58 HG3 ARG 6 3HG ARG 6 9.601 6.726 -5.580 59 HD2 ARG 6 2HD ARG 6 9.508 8.910 -6.454 60 HD3 ARG 6 3HD ARG 6 7.916 8.643 -7.163 61 HE ARG 6 HE ARG 6 7.478 8.321 -4.513 62 HH11 ARG 6 1HH1 ARG 6 8.974 10.829 -6.409 63 HH12 ARG 6 2HH1 ARG 6 8.530 12.099 -5.318 64 HH21 ARG 6 1HH2 ARG 6 6.887 9.985 -3.068 65 HH22 ARG 6 2HH2 ARG 6 7.344 11.618 -3.417 66 H LYS 7 H LYS 7 10.153 5.343 -9.320 67 HA LYS 7 HA LYS 7 9.014 4.441 -11.879 68 HB2 LYS 7 2HB LYS 7 11.148 6.530 -11.440 69 HB3 LYS 7 3HB LYS 7 10.856 5.766 -12.997 70 HG2 LYS 7 2HG LYS 7 9.588 7.628 -13.256 71 HG3 LYS 7 3HG LYS 7 8.382 6.570 -12.520 72 HD2 LYS 7 2HD LYS 7 8.284 8.685 -11.407 73 HD3 LYS 7 3HD LYS 7 9.017 7.524 -10.298 74 HE2 LYS 7 2HE LYS 7 11.170 8.413 -10.625 75 HE3 LYS 7 3HE LYS 7 10.674 9.300 -12.066 76 HZ1 LYS 7 3HZ LYS 7 9.074 10.191 -9.982 77 HZ2 LYS 7 1HZ LYS 7 10.305 11.040 -10.773 78 HZ3 LYS 7 2HZ LYS 7 10.654 10.150 -9.378 79 H ARG 8 H ARG 8 10.415 3.153 -9.511 80 HA ARG 8 HA ARG 8 12.853 2.155 -10.764 81 HB2 ARG 8 2HB ARG 8 11.698 2.074 -8.016 82 HB3 ARG 8 3HB ARG 8 12.814 0.799 -8.484 83 HG2 ARG 8 2HG ARG 8 14.235 2.327 -7.536 84 HG3 ARG 8 3HG ARG 8 14.325 2.781 -9.239 85 HD2 ARG 8 2HD ARG 8 13.047 4.684 -8.934 86 HD3 ARG 8 3HD ARG 8 12.294 4.065 -7.465 87 HE ARG 8 HE ARG 8 14.054 4.891 -6.246 88 HH11 ARG 8 1HH1 ARG 8 14.861 4.937 -9.632 89 HH12 ARG 8 2HH1 ARG 8 16.309 5.862 -9.408 90 HH21 ARG 8 1HH2 ARG 8 15.957 6.110 -5.938 91 HH22 ARG 8 2HH2 ARG 8 16.932 6.529 -7.307 92 H PHE 9 H PHE 9 10.613 0.308 -8.760 93 HA PHE 9 HA PHE 9 10.501 -1.717 -10.890 94 HB2 PHE 9 2HB PHE 9 10.037 -2.067 -7.921 95 HB3 PHE 9 3HB PHE 9 10.052 -3.350 -9.126 96 HD1 PHE 9 HD1 PHE 9 12.118 -0.903 -7.319 97 HD2 PHE 9 HD2 PHE 9 12.094 -4.251 -9.948 98 HE1 PHE 9 HE1 PHE 9 14.540 -1.178 -6.986 99 HE2 PHE 9 HE2 PHE 9 14.516 -4.532 -9.618 100 HZ PHE 9 HZ PHE 9 15.742 -2.995 -8.135 101 H ILE 10 H ILE 10 8.793 0.319 -11.294 102 HA ILE 10 HA ILE 10 6.323 0.377 -10.112 103 HB ILE 10 HB ILE 10 6.972 0.642 -13.048 104 HG12 ILE 10 2HG1 ILE 10 6.483 2.728 -10.911 105 HG13 ILE 10 3HG1 ILE 10 8.065 2.266 -11.530 106 HG21 ILE 10 1HG2 ILE 10 4.421 0.575 -11.689 107 HG22 ILE 10 2HG2 ILE 10 4.680 2.112 -12.512 108 HG23 ILE 10 3HG2 ILE 10 4.778 0.601 -13.415 109 HD11 ILE 10 3HD1 ILE 10 6.457 4.300 -12.466 110 HD12 ILE 10 1HD1 ILE 10 7.864 3.614 -13.278 111 HD13 ILE 10 2HD1 ILE 10 6.249 3.013 -13.653 112 H PHE 11 H PHE 11 7.265 -1.702 -12.851 113 HA PHE 11 HA PHE 11 4.917 -3.074 -13.225 114 HB2 PHE 11 2HB PHE 11 6.429 -5.019 -13.926 115 HB3 PHE 11 3HB PHE 11 6.657 -3.487 -14.764 116 HD1 PHE 11 HD2 PHE 11 8.600 -2.057 -14.207 117 HD2 PHE 11 HD1 PHE 11 8.146 -5.977 -12.612 118 HE1 PHE 11 HE2 PHE 11 10.986 -2.086 -13.607 119 HE2 PHE 11 HE1 PHE 11 10.531 -6.012 -12.009 120 HZ PHE 11 HZ PHE 11 11.955 -4.065 -12.508 121 H ILE 12 H ILE 12 7.555 -3.956 -11.004 122 HA ILE 12 HA ILE 12 5.623 -5.210 -9.230 123 HB ILE 12 HB ILE 12 7.851 -6.732 -10.562 124 HG12 ILE 12 2HG1 ILE 12 5.694 -8.380 -10.421 125 HG13 ILE 12 3HG1 ILE 12 4.897 -6.813 -10.514 126 HG21 ILE 12 1HG2 ILE 12 8.294 -7.421 -8.432 127 HG22 ILE 12 2HG2 ILE 12 6.651 -7.114 -7.872 128 HG23 ILE 12 3HG2 ILE 12 7.000 -8.547 -8.840 129 HD11 ILE 12 3HD1 ILE 12 6.228 -6.331 -12.554 130 HD12 ILE 12 1HD1 ILE 12 6.840 -7.984 -12.486 131 HD13 ILE 12 2HD1 ILE 12 5.116 -7.691 -12.718 Start of MODEL 2 1 H1 TYR 1 H TYR 1 0.869 1.118 0.102 2 HA TYR 1 HA TYR 1 1.856 -0.365 -1.936 3 HB2 TYR 1 2HB TYR 1 2.010 1.593 -3.043 4 HB3 TYR 1 3HB TYR 1 1.360 2.303 -1.569 5 HD1 TYR 1 HD2 TYR 1 2.799 3.535 -0.041 6 HD2 TYR 1 HD1 TYR 1 4.354 1.842 -3.621 7 HE1 TYR 1 HE2 TYR 1 4.824 4.911 0.195 8 HE2 TYR 1 HE1 TYR 1 6.383 3.213 -3.395 9 HH TYR 1 HH TYR 1 7.573 4.519 -1.965 10 H VAL 2 H VAL 2 4.059 -0.231 -2.987 11 HA VAL 2 HA VAL 2 5.977 -1.426 -1.304 12 HB VAL 2 HB VAL 2 5.748 -1.662 -3.842 13 HG11 VAL 2 1HG1 VAL 2 6.321 1.066 -3.755 14 HG12 VAL 2 2HG1 VAL 2 7.784 0.306 -4.386 15 HG13 VAL 2 3HG1 VAL 2 6.234 0.041 -5.187 16 HG21 VAL 2 3HG2 VAL 2 7.617 -2.824 -3.544 17 HG22 VAL 2 1HG2 VAL 2 8.562 -1.340 -3.672 18 HG23 VAL 2 2HG2 VAL 2 7.981 -1.884 -2.098 19 H LEU 3 H LEU 3 8.281 0.025 -2.549 20 HA LEU 3 HA LEU 3 8.232 2.483 -0.934 21 HB2 LEU 3 2HB LEU 3 10.372 2.055 -0.039 22 HB3 LEU 3 3HB LEU 3 9.427 0.586 0.196 23 HG LEU 3 HG LEU 3 11.651 -0.029 -0.433 24 HD11 LEU 3 1HD1 LEU 3 9.591 -1.169 -1.477 25 HD12 LEU 3 2HD1 LEU 3 11.181 -1.505 -2.162 26 HD13 LEU 3 3HD1 LEU 3 10.096 -0.373 -2.968 27 HD21 LEU 3 3HD2 LEU 3 11.786 2.315 -1.763 28 HD22 LEU 3 1HD2 LEU 3 11.563 1.197 -3.109 29 HD23 LEU 3 2HD2 LEU 3 12.917 0.982 -1.999 30 H TRP 4 H TRP 4 9.168 0.837 -3.804 31 HA TRP 4 HA TRP 4 10.425 3.311 -4.801 32 HB2 TRP 4 2HB TRP 4 11.544 1.622 -6.463 33 HB3 TRP 4 3HB TRP 4 12.209 1.836 -4.846 34 HD1 TRP 4 HD1 TRP 4 13.020 -0.459 -4.062 35 HE1 TRP 4 HE1 TRP 4 12.061 -2.847 -4.041 36 HE3 TRP 4 HE3 TRP 4 8.676 0.390 -6.620 37 HZ2 TRP 4 HZ2 TRP 4 9.766 -4.193 -4.985 38 HZ3 TRP 4 HZ3 TRP 4 7.154 -1.502 -7.019 39 HH2 TRP 4 HH2 TRP 4 7.689 -3.745 -6.218 40 H LYS 5 H LYS 5 7.621 2.655 -4.864 41 HA LYS 5 HA LYS 5 6.855 1.652 -7.400 42 HB2 LYS 5 2HB LYS 5 5.372 1.789 -5.388 43 HB3 LYS 5 3HB LYS 5 5.300 3.531 -5.614 44 HG2 LYS 5 2HG LYS 5 3.680 3.327 -7.108 45 HG3 LYS 5 3HG LYS 5 4.634 2.189 -8.063 46 HD2 LYS 5 2HD LYS 5 3.813 0.335 -6.852 47 HD3 LYS 5 3HD LYS 5 3.149 1.364 -5.581 48 HE2 LYS 5 2HE LYS 5 1.254 0.832 -6.776 49 HE3 LYS 5 3HE LYS 5 1.722 2.358 -7.525 50 HZ1 LYS 5 3HZ LYS 5 2.864 -0.029 -8.715 51 HZ2 LYS 5 1HZ LYS 5 2.231 1.355 -9.455 52 HZ3 LYS 5 2HZ LYS 5 1.191 0.143 -8.898 53 H ARG 6 H ARG 6 8.575 4.339 -6.738 54 HA ARG 6 HA ARG 6 7.348 6.377 -8.225 55 HB2 ARG 6 2HB ARG 6 10.250 5.828 -7.604 56 HB3 ARG 6 3HB ARG 6 9.704 7.281 -8.432 57 HG2 ARG 6 2HG ARG 6 8.217 6.815 -5.994 58 HG3 ARG 6 3HG ARG 6 9.955 6.922 -5.701 59 HD2 ARG 6 2HD ARG 6 10.066 9.066 -6.758 60 HD3 ARG 6 3HD ARG 6 8.398 8.936 -7.312 61 HE ARG 6 HE ARG 6 9.304 9.708 -4.689 62 HH11 ARG 6 1HH1 ARG 6 6.658 8.451 -6.570 63 HH12 ARG 6 2HH1 ARG 6 5.444 8.962 -5.445 64 HH21 ARG 6 1HH2 ARG 6 7.715 10.386 -3.200 65 HH22 ARG 6 2HH2 ARG 6 6.046 10.064 -3.529 66 H LYS 7 H LYS 7 10.449 5.443 -9.448 67 HA LYS 7 HA LYS 7 9.228 4.607 -11.991 68 HB2 LYS 7 2HB LYS 7 11.435 6.612 -11.553 69 HB3 LYS 7 3HB LYS 7 11.183 5.819 -13.102 70 HG2 LYS 7 2HG LYS 7 9.992 7.729 -13.434 71 HG3 LYS 7 3HG LYS 7 8.723 6.694 -12.774 72 HD2 LYS 7 2HD LYS 7 8.596 8.811 -11.668 73 HD3 LYS 7 3HD LYS 7 9.239 7.637 -10.516 74 HE2 LYS 7 2HE LYS 7 11.424 8.486 -10.713 75 HE3 LYS 7 3HE LYS 7 11.032 9.382 -12.180 76 HZ1 LYS 7 3HZ LYS 7 9.414 10.644 -10.662 77 HZ2 LYS 7 1HZ LYS 7 11.064 11.001 -10.548 78 HZ3 LYS 7 2HZ LYS 7 10.331 10.015 -9.387 79 H ARG 8 H ARG 8 10.559 3.219 -9.656 80 HA ARG 8 HA ARG 8 12.940 2.103 -10.921 81 HB2 ARG 8 2HB ARG 8 11.752 1.972 -8.175 82 HB3 ARG 8 3HB ARG 8 12.896 0.736 -8.683 83 HG2 ARG 8 2HG ARG 8 14.206 2.316 -7.590 84 HG3 ARG 8 3HG ARG 8 14.438 2.678 -9.302 85 HD2 ARG 8 2HD ARG 8 12.950 4.530 -9.195 86 HD3 ARG 8 3HD ARG 8 12.401 4.075 -7.582 87 HE ARG 8 HE ARG 8 14.763 5.560 -8.251 88 HH11 ARG 8 1HH1 ARG 8 13.283 3.467 -5.896 89 HH12 ARG 8 2HH1 ARG 8 14.260 4.036 -4.584 90 HH21 ARG 8 1HH2 ARG 8 16.056 6.318 -6.532 91 HH22 ARG 8 2HH2 ARG 8 15.836 5.659 -4.946 92 H PHE 9 H PHE 9 10.598 0.355 -8.945 93 HA PHE 9 HA PHE 9 10.382 -1.634 -11.101 94 HB2 PHE 9 2HB PHE 9 9.915 -1.967 -8.130 95 HB3 PHE 9 3HB PHE 9 9.788 -3.244 -9.335 96 HD1 PHE 9 HD2 PHE 9 12.126 -0.945 -7.648 97 HD2 PHE 9 HD1 PHE 9 11.701 -4.375 -10.132 98 HE1 PHE 9 HE2 PHE 9 14.520 -1.438 -7.370 99 HE2 PHE 9 HE1 PHE 9 14.095 -4.874 -9.858 100 HZ PHE 9 HZ PHE 9 15.508 -3.403 -8.477 101 H ILE 10 H ILE 10 8.798 0.515 -11.476 102 HA ILE 10 HA ILE 10 6.325 0.692 -10.318 103 HB ILE 10 HB ILE 10 7.052 0.988 -13.230 104 HG12 ILE 10 2HG1 ILE 10 6.521 3.043 -11.074 105 HG13 ILE 10 3HG1 ILE 10 8.119 2.548 -11.621 106 HG21 ILE 10 1HG2 ILE 10 4.793 2.501 -12.818 107 HG22 ILE 10 2HG2 ILE 10 4.861 0.948 -13.649 108 HG23 ILE 10 3HG2 ILE 10 4.445 1.014 -11.937 109 HD11 ILE 10 3HD1 ILE 10 8.033 3.871 -13.408 110 HD12 ILE 10 1HD1 ILE 10 6.371 3.416 -13.783 111 HD13 ILE 10 2HD1 ILE 10 6.693 4.665 -12.580 112 H PHE 11 H PHE 11 7.258 -1.480 -12.975 113 HA PHE 11 HA PHE 11 4.866 -2.683 -13.530 114 HB2 PHE 11 2HB PHE 11 6.334 -4.805 -13.901 115 HB3 PHE 11 3HB PHE 11 6.622 -3.376 -14.888 116 HD1 PHE 11 HD2 PHE 11 8.584 -1.968 -14.492 117 HD2 PHE 11 HD1 PHE 11 7.946 -5.569 -12.314 118 HE1 PHE 11 HE2 PHE 11 10.938 -1.950 -13.779 119 HE2 PHE 11 HE1 PHE 11 10.299 -5.556 -11.597 120 HZ PHE 11 HZ PHE 11 11.799 -3.746 -12.330 121 H ILE 12 H ILE 12 7.147 -3.608 -10.967 122 HA ILE 12 HA ILE 12 4.915 -4.816 -9.505 123 HB ILE 12 HB ILE 12 7.455 -6.204 -10.285 124 HG12 ILE 12 2HG1 ILE 12 5.536 -8.079 -10.304 125 HG13 ILE 12 3HG1 ILE 12 4.526 -6.654 -10.526 126 HG21 ILE 12 1HG2 ILE 12 7.577 -6.481 -7.966 127 HG22 ILE 12 2HG2 ILE 12 5.829 -6.639 -7.803 128 HG23 ILE 12 3HG2 ILE 12 6.768 -7.940 -8.535 129 HD11 ILE 12 3HD1 ILE 12 6.739 -7.650 -12.290 130 HD12 ILE 12 1HD1 ILE 12 5.029 -7.462 -12.676 131 HD13 ILE 12 2HD1 ILE 12 6.042 -6.037 -12.443 Start of MODEL 3 1 H1 TYR 1 H TYR 1 1.527 0.348 0.582 2 HA TYR 1 HA TYR 1 1.627 -0.844 -2.096 3 HB2 TYR 1 2HB TYR 1 1.716 1.116 -3.206 4 HB3 TYR 1 3HB TYR 1 0.975 1.794 -1.761 5 HD1 TYR 1 HD2 TYR 1 2.289 3.108 -0.188 6 HD2 TYR 1 HD1 TYR 1 4.063 1.491 -3.701 7 HE1 TYR 1 HE2 TYR 1 4.226 4.593 0.114 8 HE2 TYR 1 HE1 TYR 1 6.005 2.970 -3.408 9 HH TYR 1 HH TYR 1 7.029 4.214 -1.037 10 H VAL 2 H VAL 2 3.856 -0.593 -3.069 11 HA VAL 2 HA VAL 2 5.775 -1.679 -1.315 12 HB VAL 2 HB VAL 2 5.649 -1.933 -3.857 13 HG11 VAL 2 1HG1 VAL 2 6.092 -0.210 -5.192 14 HG12 VAL 2 2HG1 VAL 2 6.073 0.824 -3.762 15 HG13 VAL 2 3HG1 VAL 2 7.594 0.140 -4.338 16 HG21 VAL 2 3HG2 VAL 2 7.827 -2.030 -2.035 17 HG22 VAL 2 1HG2 VAL 2 7.565 -2.991 -3.491 18 HG23 VAL 2 2HG2 VAL 2 8.435 -1.460 -3.590 19 H LEU 3 H LEU 3 8.040 -0.109 -2.483 20 HA LEU 3 HA LEU 3 7.801 2.347 -0.881 21 HB2 LEU 3 2HB LEU 3 9.928 2.037 0.091 22 HB3 LEU 3 3HB LEU 3 9.056 0.520 0.298 23 HG LEU 3 HG LEU 3 11.331 0.025 -0.249 24 HD11 LEU 3 1HD1 LEU 3 11.002 -1.479 -1.988 25 HD12 LEU 3 2HD1 LEU 3 9.887 -0.408 -2.836 26 HD13 LEU 3 3HD1 LEU 3 9.373 -1.226 -1.361 27 HD21 LEU 3 3HD2 LEU 3 12.595 1.101 -1.772 28 HD22 LEU 3 1HD2 LEU 3 11.385 2.370 -1.584 29 HD23 LEU 3 2HD2 LEU 3 11.272 1.238 -2.932 30 H TRP 4 H TRP 4 8.926 0.748 -3.710 31 HA TRP 4 HA TRP 4 10.082 3.283 -4.672 32 HB2 TRP 4 2HB TRP 4 11.349 1.653 -6.286 33 HB3 TRP 4 3HB TRP 4 11.944 1.907 -4.647 34 HD1 TRP 4 HD1 TRP 4 12.849 -0.339 -3.826 35 HE1 TRP 4 HE1 TRP 4 12.020 -2.776 -3.829 36 HE3 TRP 4 HE3 TRP 4 8.559 0.268 -6.539 37 HZ2 TRP 4 HZ2 TRP 4 9.836 -4.246 -4.848 38 HZ3 TRP 4 HZ3 TRP 4 7.156 -1.704 -6.984 39 HH2 TRP 4 HH2 TRP 4 7.783 -3.913 -6.156 40 H LYS 5 H LYS 5 7.322 2.476 -4.832 41 HA LYS 5 HA LYS 5 6.702 1.428 -7.388 42 HB2 LYS 5 2HB LYS 5 5.143 1.488 -5.431 43 HB3 LYS 5 3HB LYS 5 4.985 3.224 -5.667 44 HG2 LYS 5 2HG LYS 5 4.478 1.876 -8.138 45 HG3 LYS 5 3HG LYS 5 3.486 1.172 -6.858 46 HD2 LYS 5 2HD LYS 5 2.455 3.223 -6.377 47 HD3 LYS 5 3HD LYS 5 3.691 4.145 -7.236 48 HE2 LYS 5 2HE LYS 5 2.202 4.189 -8.912 49 HE3 LYS 5 3HE LYS 5 2.727 2.533 -9.212 50 HZ1 LYS 5 3HZ LYS 5 0.245 2.960 -9.008 51 HZ2 LYS 5 1HZ LYS 5 0.516 3.138 -7.347 52 HZ3 LYS 5 2HZ LYS 5 0.879 1.673 -8.111 53 H ARG 6 H ARG 6 8.249 4.205 -6.677 54 HA ARG 6 HA ARG 6 6.968 6.171 -8.216 55 HB2 ARG 6 2HB ARG 6 9.871 5.780 -7.488 56 HB3 ARG 6 3HB ARG 6 9.279 7.197 -8.344 57 HG2 ARG 6 2HG ARG 6 7.735 6.658 -5.955 58 HG3 ARG 6 3HG ARG 6 9.452 6.873 -5.607 59 HD2 ARG 6 2HD ARG 6 9.346 8.966 -7.016 60 HD3 ARG 6 3HD ARG 6 7.593 8.779 -7.009 61 HE ARG 6 HE ARG 6 7.575 9.632 -4.898 62 HH11 ARG 6 1HH1 ARG 6 10.760 8.394 -5.562 63 HH12 ARG 6 2HH1 ARG 6 11.433 8.957 -4.068 64 HH21 ARG 6 1HH2 ARG 6 8.449 10.378 -2.927 65 HH22 ARG 6 2HH2 ARG 6 10.117 10.085 -2.570 66 H LYS 7 H LYS 7 10.156 5.403 -9.324 67 HA LYS 7 HA LYS 7 9.072 4.496 -11.906 68 HB2 LYS 7 2HB LYS 7 11.149 6.620 -11.397 69 HB3 LYS 7 3HB LYS 7 11.001 5.808 -12.950 70 HG2 LYS 7 2HG LYS 7 9.720 7.650 -13.337 71 HG3 LYS 7 3HG LYS 7 8.486 6.547 -12.723 72 HD2 LYS 7 2HD LYS 7 8.197 8.655 -11.631 73 HD3 LYS 7 3HD LYS 7 8.858 7.521 -10.451 74 HE2 LYS 7 2HE LYS 7 11.004 8.487 -10.578 75 HE3 LYS 7 3HE LYS 7 10.604 9.374 -12.048 76 HZ1 LYS 7 3HZ LYS 7 9.005 9.945 -9.677 77 HZ2 LYS 7 1HZ LYS 7 9.539 10.986 -10.898 78 HZ3 LYS 7 2HZ LYS 7 10.601 10.504 -9.674 79 H ARG 8 H ARG 8 10.392 3.186 -9.520 80 HA ARG 8 HA ARG 8 12.872 2.197 -10.695 81 HB2 ARG 8 2HB ARG 8 11.596 2.004 -7.993 82 HB3 ARG 8 3HB ARG 8 12.825 0.836 -8.456 83 HG2 ARG 8 2HG ARG 8 14.002 2.490 -7.321 84 HG3 ARG 8 3HG ARG 8 14.277 2.860 -9.024 85 HD2 ARG 8 2HD ARG 8 12.683 4.625 -8.982 86 HD3 ARG 8 3HD ARG 8 12.102 4.144 -7.388 87 HE ARG 8 HE ARG 8 13.864 5.266 -6.436 88 HH11 ARG 8 1HH1 ARG 8 14.408 4.935 -9.859 89 HH12 ARG 8 2HH1 ARG 8 15.775 5.999 -9.877 90 HH21 ARG 8 1HH2 ARG 8 15.663 6.668 -6.447 91 HH22 ARG 8 2HH2 ARG 8 16.489 6.984 -7.935 92 H PHE 9 H PHE 9 10.557 0.331 -8.796 93 HA PHE 9 HA PHE 9 10.525 -1.672 -10.950 94 HB2 PHE 9 2HB PHE 9 9.973 -2.023 -7.996 95 HB3 PHE 9 3HB PHE 9 9.956 -3.307 -9.200 96 HD1 PHE 9 HD1 PHE 9 12.108 -0.881 -7.445 97 HD2 PHE 9 HD2 PHE 9 11.955 -4.337 -9.924 98 HE1 PHE 9 HE1 PHE 9 14.514 -1.243 -7.083 99 HE2 PHE 9 HE2 PHE 9 14.361 -4.705 -9.565 100 HZ PHE 9 HZ PHE 9 15.644 -3.158 -8.142 101 H ILE 10 H ILE 10 8.842 0.390 -11.387 102 HA ILE 10 HA ILE 10 6.324 0.436 -10.317 103 HB ILE 10 HB ILE 10 7.134 0.762 -13.203 104 HG12 ILE 10 2HG1 ILE 10 6.421 2.793 -11.076 105 HG13 ILE 10 3HG1 ILE 10 8.061 2.381 -11.565 106 HG21 ILE 10 1HG2 ILE 10 4.786 2.155 -12.875 107 HG22 ILE 10 2HG2 ILE 10 4.964 0.606 -13.697 108 HG23 ILE 10 3HG2 ILE 10 4.487 0.653 -12.000 109 HD11 ILE 10 3HD1 ILE 10 7.968 3.694 -13.360 110 HD12 ILE 10 1HD1 ILE 10 6.348 3.148 -13.791 111 HD13 ILE 10 2HD1 ILE 10 6.559 4.416 -12.584 112 H PHE 11 H PHE 11 7.463 -1.689 -12.932 113 HA PHE 11 HA PHE 11 5.159 -3.020 -13.563 114 HB2 PHE 11 2HB PHE 11 6.750 -5.061 -13.875 115 HB3 PHE 11 3HB PHE 11 6.995 -3.621 -14.858 116 HD1 PHE 11 HD2 PHE 11 8.864 -2.109 -14.400 117 HD2 PHE 11 HD1 PHE 11 8.345 -5.734 -12.231 118 HE1 PHE 11 HE2 PHE 11 11.188 -1.963 -13.607 119 HE2 PHE 11 HE1 PHE 11 10.668 -5.593 -11.433 120 HZ PHE 11 HZ PHE 11 12.094 -3.707 -12.122 121 H ILE 12 H ILE 12 7.397 -3.816 -10.919 122 HA ILE 12 HA ILE 12 5.184 -5.138 -9.530 123 HB ILE 12 HB ILE 12 7.821 -6.390 -10.217 124 HG12 ILE 12 2HG1 ILE 12 6.007 -8.365 -10.292 125 HG13 ILE 12 3HG1 ILE 12 4.930 -6.997 -10.555 126 HG21 ILE 12 1HG2 ILE 12 6.199 -6.795 -7.746 127 HG22 ILE 12 2HG2 ILE 12 7.035 -8.167 -8.473 128 HG23 ILE 12 3HG2 ILE 12 7.950 -6.754 -7.948 129 HD11 ILE 12 3HD1 ILE 12 6.474 -6.304 -12.421 130 HD12 ILE 12 1HD1 ILE 12 7.252 -7.876 -12.239 131 HD13 ILE 12 2HD1 ILE 12 5.548 -7.781 -12.684 Start of MODEL 4 1 H1 TYR 1 H TYR 1 1.309 0.967 0.820 2 HA TYR 1 HA TYR 1 1.345 -0.424 -1.773 3 HB2 TYR 1 2HB TYR 1 1.593 1.568 -2.804 4 HB3 TYR 1 3HB TYR 1 1.007 2.246 -1.289 5 HD1 TYR 1 HD1 TYR 1 3.944 1.705 -3.407 6 HD2 TYR 1 HD2 TYR 1 2.528 3.348 0.254 7 HE1 TYR 1 HE1 TYR 1 6.047 2.955 -3.162 8 HE2 TYR 1 HE2 TYR 1 4.627 4.604 0.508 9 HH TYR 1 HH TYR 1 6.643 5.300 -1.778 10 H VAL 2 H VAL 2 3.528 -0.361 -2.880 11 HA VAL 2 HA VAL 2 5.414 -1.742 -1.309 12 HB VAL 2 HB VAL 2 5.112 -1.831 -3.850 13 HG11 VAL 2 1HG1 VAL 2 7.248 0.023 -4.365 14 HG12 VAL 2 2HG1 VAL 2 5.650 -0.078 -5.106 15 HG13 VAL 2 3HG1 VAL 2 5.879 0.852 -3.625 16 HG21 VAL 2 3HG2 VAL 2 7.361 -2.281 -2.176 17 HG22 VAL 2 1HG2 VAL 2 6.913 -3.114 -3.665 18 HG23 VAL 2 2HG2 VAL 2 7.945 -1.686 -3.730 19 H LEU 3 H LEU 3 7.769 -0.363 -2.535 20 HA LEU 3 HA LEU 3 7.894 2.017 -0.813 21 HB2 LEU 3 2HB LEU 3 10.017 1.423 0.028 22 HB3 LEU 3 3HB LEU 3 8.984 0.009 0.223 23 HG LEU 3 HG LEU 3 11.152 -0.724 -0.465 24 HD11 LEU 3 1HD1 LEU 3 10.563 -2.096 -2.240 25 HD12 LEU 3 2HD1 LEU 3 9.553 -0.861 -2.991 26 HD13 LEU 3 3HD1 LEU 3 9.005 -1.677 -1.527 27 HD21 LEU 3 3HD2 LEU 3 11.114 0.617 -3.086 28 HD22 LEU 3 1HD2 LEU 3 12.463 0.265 -2.007 29 HD23 LEU 3 2HD2 LEU 3 11.428 1.659 -1.697 30 H TRP 4 H TRP 4 8.698 0.436 -3.760 31 HA TRP 4 HA TRP 4 10.086 2.870 -4.675 32 HB2 TRP 4 2HB TRP 4 11.088 1.188 -6.417 33 HB3 TRP 4 3HB TRP 4 11.780 1.294 -4.800 34 HD1 TRP 4 HD1 TRP 4 12.458 -1.075 -4.120 35 HE1 TRP 4 HE1 TRP 4 11.358 -3.401 -4.188 36 HE3 TRP 4 HE3 TRP 4 8.152 0.135 -6.595 37 HZ2 TRP 4 HZ2 TRP 4 8.980 -4.569 -5.163 38 HZ3 TRP 4 HZ3 TRP 4 6.517 -1.644 -7.057 39 HH2 TRP 4 HH2 TRP 4 6.924 -3.947 -6.355 40 H LYS 5 H LYS 5 7.238 2.323 -4.723 41 HA LYS 5 HA LYS 5 6.431 1.520 -7.325 42 HB2 LYS 5 2HB LYS 5 5.164 2.159 -4.905 43 HB3 LYS 5 3HB LYS 5 4.561 3.333 -6.067 44 HG2 LYS 5 2HG LYS 5 4.562 0.731 -7.255 45 HG3 LYS 5 3HG LYS 5 3.729 0.678 -5.700 46 HD2 LYS 5 2HD LYS 5 1.946 1.624 -6.630 47 HD3 LYS 5 3HD LYS 5 2.914 3.043 -7.038 48 HE2 LYS 5 2HE LYS 5 3.697 1.358 -8.987 49 HE3 LYS 5 3HE LYS 5 2.054 0.776 -8.722 50 HZ1 LYS 5 3HZ LYS 5 2.815 2.955 -10.221 51 HZ2 LYS 5 1HZ LYS 5 2.123 3.612 -8.823 52 HZ3 LYS 5 2HZ LYS 5 1.239 2.530 -9.776 53 H ARG 6 H ARG 6 8.218 4.096 -6.486 54 HA ARG 6 HA ARG 6 6.997 6.272 -7.787 55 HB2 ARG 6 2HB ARG 6 9.895 5.651 -7.216 56 HB3 ARG 6 3HB ARG 6 9.355 7.173 -7.914 57 HG2 ARG 6 2HG ARG 6 7.901 6.463 -5.499 58 HG3 ARG 6 3HG ARG 6 9.639 6.625 -5.239 59 HD2 ARG 6 2HD ARG 6 8.032 8.691 -6.716 60 HD3 ARG 6 3HD ARG 6 8.219 8.723 -4.963 61 HE ARG 6 HE ARG 6 10.762 8.518 -6.074 62 HH11 ARG 6 1HH1 ARG 6 8.119 10.782 -5.999 63 HH12 ARG 6 2HH1 ARG 6 9.135 12.174 -6.174 64 HH21 ARG 6 1HH2 ARG 6 12.111 10.343 -6.304 65 HH22 ARG 6 2HH2 ARG 6 11.405 11.924 -6.348 66 H LYS 7 H LYS 7 10.091 5.393 -9.074 67 HA LYS 7 HA LYS 7 8.866 4.779 -11.678 68 HB2 LYS 7 2HB LYS 7 11.047 6.757 -11.056 69 HB3 LYS 7 3HB LYS 7 10.883 6.050 -12.658 70 HG2 LYS 7 2HG LYS 7 9.666 7.947 -12.949 71 HG3 LYS 7 3HG LYS 7 8.389 6.867 -12.384 72 HD2 LYS 7 2HD LYS 7 8.191 8.927 -11.186 73 HD3 LYS 7 3HD LYS 7 8.812 7.711 -10.068 74 HE2 LYS 7 2HE LYS 7 10.998 8.593 -10.169 75 HE3 LYS 7 3HE LYS 7 10.619 9.575 -11.583 76 HZ1 LYS 7 3HZ LYS 7 10.290 10.187 -8.817 77 HZ2 LYS 7 1HZ LYS 7 8.845 10.398 -9.671 78 HZ3 LYS 7 2HZ LYS 7 10.242 11.217 -10.158 79 H ARG 8 H ARG 8 10.164 3.184 -9.472 80 HA ARG 8 HA ARG 8 12.508 2.127 -10.873 81 HB2 ARG 8 2HB ARG 8 11.460 1.869 -8.072 82 HB3 ARG 8 3HB ARG 8 12.614 0.699 -8.698 83 HG2 ARG 8 2HG ARG 8 13.942 2.255 -7.606 84 HG3 ARG 8 3HG ARG 8 14.052 2.734 -9.301 85 HD2 ARG 8 2HD ARG 8 12.561 4.538 -8.990 86 HD3 ARG 8 3HD ARG 8 12.047 3.938 -7.414 87 HE ARG 8 HE ARG 8 13.819 5.028 -6.484 88 HH11 ARG 8 1HH1 ARG 8 14.440 4.594 -9.882 89 HH12 ARG 8 2HH1 ARG 8 15.900 5.527 -9.867 90 HH21 ARG 8 1HH2 ARG 8 15.740 6.258 -6.452 91 HH22 ARG 8 2HH2 ARG 8 16.639 6.472 -7.916 92 H PHE 9 H PHE 9 10.315 0.302 -8.812 93 HA PHE 9 HA PHE 9 9.949 -1.608 -11.014 94 HB2 PHE 9 2HB PHE 9 9.515 -2.044 -8.052 95 HB3 PHE 9 3HB PHE 9 9.474 -3.275 -9.310 96 HD1 PHE 9 HD1 PHE 9 11.670 -0.919 -7.506 97 HD2 PHE 9 HD2 PHE 9 11.450 -4.301 -10.081 98 HE1 PHE 9 HE1 PHE 9 14.079 -1.308 -7.194 99 HE2 PHE 9 HE2 PHE 9 13.859 -4.697 -9.773 100 HZ PHE 9 HZ PHE 9 15.176 -3.200 -8.327 101 H ILE 10 H ILE 10 8.362 0.395 -11.487 102 HA ILE 10 HA ILE 10 5.901 0.511 -10.132 103 HB ILE 10 HB ILE 10 6.216 1.086 -13.068 104 HG12 ILE 10 2HG1 ILE 10 6.628 3.487 -11.767 105 HG13 ILE 10 3HG1 ILE 10 7.553 2.349 -10.791 106 HG21 ILE 10 1HG2 ILE 10 4.408 2.048 -10.877 107 HG22 ILE 10 2HG2 ILE 10 4.629 2.971 -12.363 108 HG23 ILE 10 3HG2 ILE 10 3.982 1.332 -12.430 109 HD11 ILE 10 3HD1 ILE 10 8.323 3.577 -13.175 110 HD12 ILE 10 1HD1 ILE 10 9.172 2.308 -12.293 111 HD13 ILE 10 2HD1 ILE 10 8.039 1.884 -13.577 112 H PHE 11 H PHE 11 7.194 -1.954 -11.982 113 HA PHE 11 HA PHE 11 4.576 -2.947 -12.851 114 HB2 PHE 11 2HB PHE 11 6.076 -4.737 -13.972 115 HB3 PHE 11 3HB PHE 11 6.061 -3.111 -14.648 116 HD1 PHE 11 HD2 PHE 11 7.925 -1.517 -13.915 117 HD2 PHE 11 HD1 PHE 11 8.075 -5.733 -13.346 118 HE1 PHE 11 HE2 PHE 11 10.371 -1.395 -13.679 119 HE2 PHE 11 HE1 PHE 11 10.521 -5.617 -13.108 120 HZ PHE 11 HZ PHE 11 11.672 -3.446 -13.276 121 H ILE 12 H ILE 12 7.477 -4.052 -11.111 122 HA ILE 12 HA ILE 12 6.642 -6.544 -10.309 123 HB ILE 12 HB ILE 12 8.214 -4.600 -8.614 124 HG12 ILE 12 2HG1 ILE 12 9.312 -4.780 -10.730 125 HG13 ILE 12 3HG1 ILE 12 10.188 -5.821 -9.613 126 HG21 ILE 12 1HG2 ILE 12 8.260 -6.218 -7.096 127 HG22 ILE 12 2HG2 ILE 12 7.320 -7.274 -8.149 128 HG23 ILE 12 3HG2 ILE 12 9.079 -7.256 -8.263 129 HD11 ILE 12 3HD1 ILE 12 9.937 -6.908 -11.747 130 HD12 ILE 12 1HD1 ILE 12 8.996 -7.763 -10.525 131 HD13 ILE 12 2HD1 ILE 12 8.187 -6.701 -11.678 Start of MODEL 5 1 H1 TYR 1 H TYR 1 0.307 -1.094 -0.056 2 HA TYR 1 HA TYR 1 1.315 -0.992 -2.108 3 HB2 TYR 1 2HB TYR 1 1.424 1.005 -3.156 4 HB3 TYR 1 3HB TYR 1 0.633 1.620 -1.708 5 HD1 TYR 1 HD2 TYR 1 3.787 1.417 -3.558 6 HD2 TYR 1 HD1 TYR 1 1.868 2.918 -0.069 7 HE1 TYR 1 HE2 TYR 1 5.696 2.916 -3.160 8 HE2 TYR 1 HE1 TYR 1 3.771 4.421 0.338 9 HH TYR 1 HH TYR 1 5.906 4.891 -0.247 10 H VAL 2 H VAL 2 3.552 -0.677 -3.061 11 HA VAL 2 HA VAL 2 5.466 -1.828 -1.348 12 HB VAL 2 HB VAL 2 5.363 -1.950 -3.903 13 HG11 VAL 2 1HG1 VAL 2 7.299 0.135 -4.288 14 HG12 VAL 2 2HG1 VAL 2 5.771 -0.140 -5.126 15 HG13 VAL 2 3HG1 VAL 2 5.804 0.807 -3.638 16 HG21 VAL 2 3HG2 VAL 2 7.284 -3.015 -3.574 17 HG22 VAL 2 1HG2 VAL 2 8.142 -1.474 -3.581 18 HG23 VAL 2 2HG2 VAL 2 7.523 -2.132 -2.066 19 H LEU 3 H LEU 3 7.728 -0.184 -2.411 20 HA LEU 3 HA LEU 3 7.451 2.194 -0.704 21 HB2 LEU 3 2HB LEU 3 9.556 1.849 0.302 22 HB3 LEU 3 3HB LEU 3 8.684 0.323 0.427 23 HG LEU 3 HG LEU 3 10.969 -0.151 -0.090 24 HD11 LEU 3 1HD1 LEU 3 9.595 -0.466 -2.730 25 HD12 LEU 3 2HD1 LEU 3 9.037 -1.346 -1.308 26 HD13 LEU 3 3HD1 LEU 3 10.683 -1.576 -1.897 27 HD21 LEU 3 3HD2 LEU 3 12.270 0.991 -1.531 28 HD22 LEU 3 1HD2 LEU 3 11.056 2.252 -1.313 29 HD23 LEU 3 2HD2 LEU 3 10.976 1.184 -2.715 30 H TRP 4 H TRP 4 8.644 0.717 -3.570 31 HA TRP 4 HA TRP 4 9.800 3.296 -4.404 32 HB2 TRP 4 2HB TRP 4 11.143 1.752 -6.035 33 HB3 TRP 4 3HB TRP 4 11.679 1.938 -4.367 34 HD1 TRP 4 HD1 TRP 4 12.598 -0.337 -3.641 35 HE1 TRP 4 HE1 TRP 4 11.794 -2.778 -3.773 36 HE3 TRP 4 HE3 TRP 4 8.359 0.355 -6.413 37 HZ2 TRP 4 HZ2 TRP 4 9.646 -4.220 -4.903 38 HZ3 TRP 4 HZ3 TRP 4 6.985 -1.607 -6.977 39 HH2 TRP 4 HH2 TRP 4 7.618 -3.847 -6.237 40 H LYS 5 H LYS 5 7.054 2.395 -4.668 41 HA LYS 5 HA LYS 5 6.542 1.464 -7.292 42 HB2 LYS 5 2HB LYS 5 5.031 1.999 -5.012 43 HB3 LYS 5 3HB LYS 5 4.427 3.139 -6.208 44 HG2 LYS 5 2HG LYS 5 3.820 1.403 -7.693 45 HG3 LYS 5 3HG LYS 5 4.707 0.198 -6.757 46 HD2 LYS 5 2HD LYS 5 3.058 -0.011 -5.215 47 HD3 LYS 5 3HD LYS 5 2.605 1.692 -5.313 48 HE2 LYS 5 2HE LYS 5 1.285 1.348 -7.214 49 HE3 LYS 5 3HE LYS 5 2.039 -0.206 -7.567 50 HZ1 LYS 5 3HZ LYS 5 0.790 -1.273 -5.999 51 HZ2 LYS 5 1HZ LYS 5 -0.312 -0.083 -6.479 52 HZ3 LYS 5 2HZ LYS 5 0.569 0.109 -5.048 53 H ARG 6 H ARG 6 7.989 4.238 -6.416 54 HA ARG 6 HA ARG 6 6.673 6.239 -7.887 55 HB2 ARG 6 2HB ARG 6 8.360 6.801 -6.242 56 HB3 ARG 6 3HB ARG 6 9.591 5.942 -7.159 57 HG2 ARG 6 2HG ARG 6 10.083 7.837 -8.186 58 HG3 ARG 6 3HG ARG 6 8.478 7.819 -8.921 59 HD2 ARG 6 2HD ARG 6 8.888 9.924 -7.760 60 HD3 ARG 6 3HD ARG 6 7.579 9.023 -6.995 61 HE ARG 6 HE ARG 6 8.856 8.841 -5.102 62 HH11 ARG 6 1HH1 ARG 6 10.876 9.835 -7.757 63 HH12 ARG 6 2HH1 ARG 6 12.258 10.147 -6.759 64 HH21 ARG 6 1HH2 ARG 6 10.668 9.248 -3.778 65 HH22 ARG 6 2HH2 ARG 6 12.138 9.812 -4.496 66 H LYS 7 H LYS 7 9.926 5.551 -8.906 67 HA LYS 7 HA LYS 7 8.957 4.764 -11.569 68 HB2 LYS 7 2HB LYS 7 11.166 6.764 -11.061 69 HB3 LYS 7 3HB LYS 7 10.574 6.238 -12.631 70 HG2 LYS 7 2HG LYS 7 8.890 7.693 -12.600 71 HG3 LYS 7 3HG LYS 7 8.466 7.299 -10.933 72 HD2 LYS 7 2HD LYS 7 9.176 9.666 -11.274 73 HD3 LYS 7 3HD LYS 7 10.144 8.787 -10.087 74 HE2 LYS 7 2HE LYS 7 11.933 8.515 -11.631 75 HE3 LYS 7 3HE LYS 7 10.944 9.086 -12.974 76 HZ1 LYS 7 3HZ LYS 7 11.676 11.119 -12.563 77 HZ2 LYS 7 1HZ LYS 7 12.551 10.584 -11.218 78 HZ3 LYS 7 2HZ LYS 7 10.945 11.083 -11.038 79 H ARG 8 H ARG 8 10.357 3.512 -9.123 80 HA ARG 8 HA ARG 8 12.871 2.632 -10.282 81 HB2 ARG 8 2HB ARG 8 11.711 1.477 -7.775 82 HB3 ARG 8 3HB ARG 8 13.396 1.753 -8.198 83 HG2 ARG 8 2HG ARG 8 11.361 3.816 -7.392 84 HG3 ARG 8 3HG ARG 8 12.776 3.290 -6.479 85 HD2 ARG 8 2HD ARG 8 12.706 4.856 -9.048 86 HD3 ARG 8 3HD ARG 8 13.321 5.377 -7.480 87 HE ARG 8 HE ARG 8 14.820 3.179 -8.153 88 HH11 ARG 8 1HH1 ARG 8 14.145 6.282 -9.579 89 HH12 ARG 8 2HH1 ARG 8 15.679 6.395 -10.377 90 HH21 ARG 8 1HH2 ARG 8 16.843 3.316 -9.198 91 HH22 ARG 8 2HH2 ARG 8 17.212 4.707 -10.160 92 H PHE 9 H PHE 9 10.369 0.710 -8.649 93 HA PHE 9 HA PHE 9 10.602 -1.264 -10.822 94 HB2 PHE 9 2HB PHE 9 9.882 -1.675 -7.912 95 HB3 PHE 9 3HB PHE 9 9.870 -2.941 -9.136 96 HD1 PHE 9 HD2 PHE 9 12.023 -0.615 -7.255 97 HD2 PHE 9 HD1 PHE 9 11.867 -4.005 -9.823 98 HE1 PHE 9 HE2 PHE 9 14.404 -1.052 -6.817 99 HE2 PHE 9 HE1 PHE 9 14.248 -4.448 -9.389 100 HZ PHE 9 HZ PHE 9 15.520 -2.970 -7.885 101 H ILE 10 H ILE 10 8.919 0.763 -11.358 102 HA ILE 10 HA ILE 10 6.329 0.766 -10.493 103 HB ILE 10 HB ILE 10 7.324 1.083 -13.324 104 HG12 ILE 10 2HG1 ILE 10 6.552 3.114 -11.217 105 HG13 ILE 10 3HG1 ILE 10 8.199 2.708 -11.687 106 HG21 ILE 10 1HG2 ILE 10 4.995 0.530 -13.440 107 HG22 ILE 10 2HG2 ILE 10 4.612 1.673 -12.154 108 HG23 ILE 10 3HG2 ILE 10 5.169 2.262 -13.720 109 HD11 ILE 10 3HD1 ILE 10 6.478 4.645 -12.800 110 HD12 ILE 10 1HD1 ILE 10 8.122 4.230 -13.281 111 HD13 ILE 10 2HD1 ILE 10 6.751 3.406 -14.025 112 H PHE 11 H PHE 11 7.681 -1.332 -13.030 113 HA PHE 11 HA PHE 11 5.451 -2.699 -13.821 114 HB2 PHE 11 2HB PHE 11 7.091 -4.714 -14.027 115 HB3 PHE 11 3HB PHE 11 7.386 -3.265 -14.983 116 HD1 PHE 11 HD2 PHE 11 9.194 -1.727 -14.380 117 HD2 PHE 11 HD1 PHE 11 8.574 -5.377 -12.279 118 HE1 PHE 11 HE2 PHE 11 11.452 -1.554 -13.420 119 HE2 PHE 11 HE1 PHE 11 10.831 -5.209 -11.315 120 HZ PHE 11 HZ PHE 11 12.274 -3.296 -11.886 121 H ILE 12 H ILE 12 7.511 -3.470 -11.029 122 HA ILE 12 HA ILE 12 5.225 -4.826 -9.798 123 HB ILE 12 HB ILE 12 7.917 -6.045 -10.308 124 HG12 ILE 12 2HG1 ILE 12 6.133 -8.039 -10.518 125 HG13 ILE 12 3HG1 ILE 12 5.064 -6.681 -10.850 126 HG21 ILE 12 1HG2 ILE 12 7.121 -7.834 -8.633 127 HG22 ILE 12 2HG2 ILE 12 7.843 -6.353 -8.005 128 HG23 ILE 12 3HG2 ILE 12 6.091 -6.555 -7.989 129 HD11 ILE 12 3HD1 ILE 12 7.507 -7.529 -12.369 130 HD12 ILE 12 1HD1 ILE 12 5.838 -7.452 -12.933 131 HD13 ILE 12 2HD1 ILE 12 6.728 -5.965 -12.601 Start of MODEL 6 1 H1 TYR 1 H TYR 1 1.557 0.124 0.895 2 HA TYR 1 HA TYR 1 1.350 -0.466 -1.859 3 HB2 TYR 1 2HB TYR 1 1.505 1.521 -2.910 4 HB3 TYR 1 3HB TYR 1 0.901 2.197 -1.401 5 HD1 TYR 1 HD2 TYR 1 2.396 3.361 0.128 6 HD2 TYR 1 HD1 TYR 1 3.836 1.754 -3.539 7 HE1 TYR 1 HE2 TYR 1 4.447 4.700 0.353 8 HE2 TYR 1 HE1 TYR 1 5.892 3.088 -3.324 9 HH TYR 1 HH TYR 1 6.424 5.202 -0.517 10 H VAL 2 H VAL 2 3.532 -0.334 -2.952 11 HA VAL 2 HA VAL 2 5.469 -1.600 -1.344 12 HB VAL 2 HB VAL 2 5.181 -1.766 -3.880 13 HG11 VAL 2 1HG1 VAL 2 5.672 -0.041 -5.196 14 HG12 VAL 2 2HG1 VAL 2 5.786 0.950 -3.741 15 HG13 VAL 2 3HG1 VAL 2 7.232 0.193 -4.409 16 HG21 VAL 2 3HG2 VAL 2 7.448 -2.065 -2.194 17 HG22 VAL 2 1HG2 VAL 2 7.039 -2.960 -3.657 18 HG23 VAL 2 2HG2 VAL 2 8.003 -1.487 -3.765 19 H LEU 3 H LEU 3 7.764 -0.147 -2.603 20 HA LEU 3 HA LEU 3 7.786 2.265 -0.919 21 HB2 LEU 3 2HB LEU 3 9.944 1.786 -0.094 22 HB3 LEU 3 3HB LEU 3 8.985 0.323 0.125 23 HG LEU 3 HG LEU 3 11.185 -0.301 -0.579 24 HD11 LEU 3 1HD1 LEU 3 9.558 -0.559 -3.078 25 HD12 LEU 3 2HD1 LEU 3 9.081 -1.386 -1.596 26 HD13 LEU 3 3HD1 LEU 3 10.648 -1.726 -2.330 27 HD21 LEU 3 3HD2 LEU 3 11.041 0.997 -3.218 28 HD22 LEU 3 1HD2 LEU 3 12.421 0.736 -2.151 29 HD23 LEU 3 2HD2 LEU 3 11.314 2.076 -1.848 30 H TRP 4 H TRP 4 8.633 0.691 -3.857 31 HA TRP 4 HA TRP 4 9.902 3.174 -4.812 32 HB2 TRP 4 2HB TRP 4 10.934 1.513 -6.562 33 HB3 TRP 4 3HB TRP 4 11.656 1.673 -4.963 34 HD1 TRP 4 HD1 TRP 4 12.440 -0.651 -4.245 35 HE1 TRP 4 HE1 TRP 4 11.442 -3.024 -4.262 36 HE3 TRP 4 HE3 TRP 4 8.055 0.330 -6.684 37 HZ2 TRP 4 HZ2 TRP 4 9.106 -4.309 -5.188 38 HZ3 TRP 4 HZ3 TRP 4 6.494 -1.527 -7.096 39 HH2 TRP 4 HH2 TRP 4 7.010 -3.798 -6.363 40 H LYS 5 H LYS 5 7.082 2.556 -4.814 41 HA LYS 5 HA LYS 5 6.243 1.673 -7.375 42 HB2 LYS 5 2HB LYS 5 4.813 1.697 -5.324 43 HB3 LYS 5 3HB LYS 5 4.744 3.451 -5.444 44 HG2 LYS 5 2HG LYS 5 3.057 3.324 -6.867 45 HG3 LYS 5 3HG LYS 5 4.004 2.307 -7.955 46 HD2 LYS 5 2HD LYS 5 3.359 0.513 -6.041 47 HD3 LYS 5 3HD LYS 5 1.948 1.571 -5.974 48 HE2 LYS 5 2HE LYS 5 1.179 0.852 -7.952 49 HE3 LYS 5 3HE LYS 5 2.779 0.897 -8.692 50 HZ1 LYS 5 3HZ LYS 5 1.723 -1.355 -8.505 51 HZ2 LYS 5 1HZ LYS 5 1.935 -1.247 -6.830 52 HZ3 LYS 5 2HZ LYS 5 3.280 -1.233 -7.854 53 H ARG 6 H ARG 6 7.982 4.323 -6.619 54 HA ARG 6 HA ARG 6 6.705 6.423 -7.987 55 HB2 ARG 6 2HB ARG 6 8.547 6.849 -6.470 56 HB3 ARG 6 3HB ARG 6 9.641 5.916 -7.483 57 HG2 ARG 6 2HG ARG 6 10.045 7.648 -8.819 58 HG3 ARG 6 3HG ARG 6 8.334 8.066 -8.935 59 HD2 ARG 6 2HD ARG 6 9.243 9.921 -7.883 60 HD3 ARG 6 3HD ARG 6 8.635 8.967 -6.531 61 HE ARG 6 HE ARG 6 11.393 8.461 -7.190 62 HH11 ARG 6 1HH1 ARG 6 9.184 10.419 -5.345 63 HH12 ARG 6 2HH1 ARG 6 10.364 10.862 -4.156 64 HH21 ARG 6 1HH2 ARG 6 12.956 9.037 -5.631 65 HH22 ARG 6 2HH2 ARG 6 12.510 10.076 -4.321 66 H LYS 7 H LYS 7 9.816 5.554 -9.252 67 HA LYS 7 HA LYS 7 8.601 4.827 -11.830 68 HB2 LYS 7 2HB LYS 7 10.985 6.657 -11.518 69 HB3 LYS 7 3HB LYS 7 10.190 6.208 -13.021 70 HG2 LYS 7 2HG LYS 7 8.317 7.519 -12.563 71 HG3 LYS 7 3HG LYS 7 8.706 7.635 -10.845 72 HD2 LYS 7 2HD LYS 7 10.392 8.832 -13.040 73 HD3 LYS 7 3HD LYS 7 9.147 9.720 -12.158 74 HE2 LYS 7 2HE LYS 7 11.028 8.309 -10.425 75 HE3 LYS 7 3HE LYS 7 11.792 9.527 -11.445 76 HZ1 LYS 7 3HZ LYS 7 9.353 10.179 -9.926 77 HZ2 LYS 7 1HZ LYS 7 10.561 11.216 -10.497 78 HZ3 LYS 7 2HZ LYS 7 10.864 10.217 -9.166 79 H ARG 8 H ARG 8 9.984 3.376 -9.559 80 HA ARG 8 HA ARG 8 12.361 2.352 -10.914 81 HB2 ARG 8 2HB ARG 8 11.378 2.412 -8.140 82 HB3 ARG 8 3HB ARG 8 12.159 0.907 -8.605 83 HG2 ARG 8 2HG ARG 8 13.835 2.272 -7.666 84 HG3 ARG 8 3HG ARG 8 14.100 2.290 -9.411 85 HD2 ARG 8 2HD ARG 8 13.256 4.462 -9.631 86 HD3 ARG 8 3HD ARG 8 12.467 4.410 -8.055 87 HE ARG 8 HE ARG 8 15.149 5.197 -8.596 88 HH11 ARG 8 1HH1 ARG 8 13.121 3.645 -6.230 89 HH12 ARG 8 2HH1 ARG 8 14.138 4.065 -4.892 90 HH21 ARG 8 1HH2 ARG 8 16.496 5.757 -6.843 91 HH22 ARG 8 2HH2 ARG 8 16.057 5.267 -5.241 92 H PHE 9 H PHE 9 10.154 0.503 -8.881 93 HA PHE 9 HA PHE 9 9.896 -1.447 -11.066 94 HB2 PHE 9 2HB PHE 9 9.517 -1.852 -8.092 95 HB3 PHE 9 3HB PHE 9 9.421 -3.106 -9.324 96 HD1 PHE 9 HD2 PHE 9 11.670 -0.829 -7.523 97 HD2 PHE 9 HD1 PHE 9 11.387 -4.062 -10.277 98 HE1 PHE 9 HE2 PHE 9 14.087 -1.230 -7.296 99 HE2 PHE 9 HE1 PHE 9 13.804 -4.469 -10.053 100 HZ PHE 9 HZ PHE 9 15.157 -3.051 -8.562 101 H ILE 10 H ILE 10 8.239 0.483 -11.572 102 HA ILE 10 HA ILE 10 5.773 0.543 -10.229 103 HB ILE 10 HB ILE 10 6.074 1.050 -13.179 104 HG12 ILE 10 2HG1 ILE 10 6.398 3.497 -11.940 105 HG13 ILE 10 3HG1 ILE 10 7.360 2.419 -10.934 106 HG21 ILE 10 1HG2 ILE 10 4.454 2.958 -12.370 107 HG22 ILE 10 2HG2 ILE 10 3.855 1.332 -12.695 108 HG23 ILE 10 3HG2 ILE 10 4.168 1.842 -11.036 109 HD11 ILE 10 3HD1 ILE 10 8.100 3.615 -13.338 110 HD12 ILE 10 1HD1 ILE 10 8.981 2.383 -12.435 111 HD13 ILE 10 2HD1 ILE 10 7.862 1.909 -13.714 112 H PHE 11 H PHE 11 7.153 -1.920 -12.026 113 HA PHE 11 HA PHE 11 4.577 -3.023 -12.879 114 HB2 PHE 11 2HB PHE 11 6.153 -4.806 -13.915 115 HB3 PHE 11 3HB PHE 11 6.084 -3.208 -14.652 116 HD1 PHE 11 HD2 PHE 11 7.882 -1.522 -13.976 117 HD2 PHE 11 HD1 PHE 11 8.178 -5.700 -13.219 118 HE1 PHE 11 HE2 PHE 11 10.318 -1.299 -13.720 119 HE2 PHE 11 HE1 PHE 11 10.615 -5.484 -12.961 120 HZ PHE 11 HZ PHE 11 11.689 -3.281 -13.213 121 H ILE 12 H ILE 12 7.483 -3.987 -11.067 122 HA ILE 12 HA ILE 12 6.691 -6.474 -10.193 123 HB ILE 12 HB ILE 12 8.225 -4.453 -8.554 124 HG12 ILE 12 2HG1 ILE 12 9.330 -4.666 -10.663 125 HG13 ILE 12 3HG1 ILE 12 10.224 -5.660 -9.518 126 HG21 ILE 12 1HG2 ILE 12 9.189 -6.390 -7.441 127 HG22 ILE 12 2HG2 ILE 12 7.434 -6.386 -7.273 128 HG23 ILE 12 3HG2 ILE 12 8.206 -7.466 -8.434 129 HD11 ILE 12 3HD1 ILE 12 9.096 -7.650 -10.382 130 HD12 ILE 12 1HD1 ILE 12 8.229 -6.645 -11.544 131 HD13 ILE 12 2HD1 ILE 12 9.984 -6.793 -11.641 Start of MODEL 7 1 H1 TYR 1 H TYR 1 1.483 0.705 0.793 2 HA TYR 1 HA TYR 1 1.300 -0.259 -1.954 3 HB2 TYR 1 2HB TYR 1 1.571 1.727 -2.984 4 HB3 TYR 1 3HB TYR 1 0.981 2.419 -1.477 5 HD1 TYR 1 HD2 TYR 1 2.512 3.492 0.084 6 HD2 TYR 1 HD1 TYR 1 3.920 1.847 -3.579 7 HE1 TYR 1 HE2 TYR 1 4.625 4.722 0.350 8 HE2 TYR 1 HE1 TYR 1 6.037 3.072 -3.323 9 HH TYR 1 HH TYR 1 6.586 5.231 -0.555 10 H VAL 2 H VAL 2 3.501 -0.228 -3.017 11 HA VAL 2 HA VAL 2 5.348 -1.607 -1.397 12 HB VAL 2 HB VAL 2 5.087 -1.733 -3.939 13 HG11 VAL 2 1HG1 VAL 2 5.684 -0.023 -5.230 14 HG12 VAL 2 2HG1 VAL 2 5.829 0.947 -3.763 15 HG13 VAL 2 3HG1 VAL 2 7.243 0.123 -4.420 16 HG21 VAL 2 3HG2 VAL 2 6.879 -3.024 -3.702 17 HG22 VAL 2 1HG2 VAL 2 7.917 -1.600 -3.782 18 HG23 VAL 2 2HG2 VAL 2 7.312 -2.164 -2.225 19 H LEU 3 H LEU 3 7.732 -0.261 -2.610 20 HA LEU 3 HA LEU 3 7.853 2.131 -0.902 21 HB2 LEU 3 2HB LEU 3 9.972 1.534 -0.052 22 HB3 LEU 3 3HB LEU 3 8.937 0.121 0.139 23 HG LEU 3 HG LEU 3 11.111 -0.610 -0.541 24 HD11 LEU 3 1HD1 LEU 3 10.526 -1.988 -2.315 25 HD12 LEU 3 2HD1 LEU 3 9.508 -0.760 -3.065 26 HD13 LEU 3 3HD1 LEU 3 8.968 -1.575 -1.598 27 HD21 LEU 3 3HD2 LEU 3 12.420 0.377 -2.086 28 HD22 LEU 3 1HD2 LEU 3 11.380 1.768 -1.786 29 HD23 LEU 3 2HD2 LEU 3 11.070 0.719 -3.169 30 H TRP 4 H TRP 4 8.660 0.543 -3.844 31 HA TRP 4 HA TRP 4 10.068 2.967 -4.757 32 HB2 TRP 4 2HB TRP 4 11.037 1.271 -6.509 33 HB3 TRP 4 3HB TRP 4 11.744 1.379 -4.899 34 HD1 TRP 4 HD1 TRP 4 12.397 -0.989 -4.194 35 HE1 TRP 4 HE1 TRP 4 11.280 -3.307 -4.249 36 HE3 TRP 4 HE3 TRP 4 8.103 0.239 -6.682 37 HZ2 TRP 4 HZ2 TRP 4 8.894 -4.462 -5.219 38 HZ3 TRP 4 HZ3 TRP 4 6.455 -1.531 -7.134 39 HH2 TRP 4 HH2 TRP 4 6.844 -3.833 -6.417 40 H LYS 5 H LYS 5 7.220 2.495 -4.802 41 HA LYS 5 HA LYS 5 6.372 1.681 -7.384 42 HB2 LYS 5 2HB LYS 5 4.918 1.759 -5.352 43 HB3 LYS 5 3HB LYS 5 4.939 3.514 -5.455 44 HG2 LYS 5 2HG LYS 5 3.503 3.568 -7.198 45 HG3 LYS 5 3HG LYS 5 4.113 2.063 -7.890 46 HD2 LYS 5 2HD LYS 5 2.814 1.667 -5.318 47 HD3 LYS 5 3HD LYS 5 1.737 2.387 -6.517 48 HE2 LYS 5 2HE LYS 5 1.668 0.513 -7.761 49 HE3 LYS 5 3HE LYS 5 3.378 0.163 -7.509 50 HZ1 LYS 5 3HZ LYS 5 1.078 -0.818 -6.086 51 HZ2 LYS 5 1HZ LYS 5 2.313 -0.271 -5.067 52 HZ3 LYS 5 2HZ LYS 5 2.633 -1.473 -6.212 53 H ARG 6 H ARG 6 8.234 4.230 -6.577 54 HA ARG 6 HA ARG 6 7.086 6.406 -7.941 55 HB2 ARG 6 2HB ARG 6 8.929 6.718 -6.393 56 HB3 ARG 6 3HB ARG 6 9.986 5.745 -7.407 57 HG2 ARG 6 2HG ARG 6 10.496 7.474 -8.709 58 HG3 ARG 6 3HG ARG 6 8.808 7.972 -8.849 59 HD2 ARG 6 2HD ARG 6 10.679 8.582 -6.563 60 HD3 ARG 6 3HD ARG 6 10.117 9.718 -7.789 61 HE ARG 6 HE ARG 6 7.943 8.520 -6.398 62 HH11 ARG 6 1HH1 ARG 6 10.408 10.965 -6.138 63 HH12 ARG 6 2HH1 ARG 6 9.506 11.941 -5.026 64 HH21 ARG 6 1HH2 ARG 6 6.746 9.797 -4.935 65 HH22 ARG 6 2HH2 ARG 6 7.424 11.275 -4.342 66 H LYS 7 H LYS 7 10.165 5.391 -9.174 67 HA LYS 7 HA LYS 7 8.949 4.752 -11.774 68 HB2 LYS 7 2HB LYS 7 11.418 6.456 -11.410 69 HB3 LYS 7 3HB LYS 7 10.626 6.060 -12.930 70 HG2 LYS 7 2HG LYS 7 8.805 7.452 -12.479 71 HG3 LYS 7 3HG LYS 7 9.192 7.549 -10.760 72 HD2 LYS 7 2HD LYS 7 10.925 8.672 -12.958 73 HD3 LYS 7 3HD LYS 7 9.742 9.613 -12.047 74 HE2 LYS 7 2HE LYS 7 11.511 8.111 -10.309 75 HE3 LYS 7 3HE LYS 7 12.402 9.193 -11.379 76 HZ1 LYS 7 3HZ LYS 7 11.361 11.046 -10.507 77 HZ2 LYS 7 1HZ LYS 7 11.569 10.080 -9.134 78 HZ3 LYS 7 2HZ LYS 7 10.056 10.169 -9.884 79 H ARG 8 H ARG 8 10.225 3.210 -9.501 80 HA ARG 8 HA ARG 8 12.565 2.078 -10.835 81 HB2 ARG 8 2HB ARG 8 11.545 2.155 -8.074 82 HB3 ARG 8 3HB ARG 8 12.266 0.623 -8.548 83 HG2 ARG 8 2HG ARG 8 13.986 1.904 -7.567 84 HG3 ARG 8 3HG ARG 8 14.276 1.931 -9.308 85 HD2 ARG 8 2HD ARG 8 13.511 4.140 -9.512 86 HD3 ARG 8 3HD ARG 8 12.728 4.103 -7.932 87 HE ARG 8 HE ARG 8 15.470 3.713 -7.559 88 HH11 ARG 8 1HH1 ARG 8 13.269 6.194 -8.618 89 HH12 ARG 8 2HH1 ARG 8 14.280 7.498 -8.092 90 HH21 ARG 8 1HH2 ARG 8 16.811 5.422 -6.863 91 HH22 ARG 8 2HH2 ARG 8 16.295 7.058 -7.095 92 H PHE 9 H PHE 9 10.241 0.325 -8.849 93 HA PHE 9 HA PHE 9 9.913 -1.589 -11.057 94 HB2 PHE 9 2HB PHE 9 9.472 -2.001 -8.092 95 HB3 PHE 9 3HB PHE 9 9.329 -3.237 -9.338 96 HD1 PHE 9 HD1 PHE 9 11.665 -1.093 -7.485 97 HD2 PHE 9 HD2 PHE 9 11.258 -4.284 -10.272 98 HE1 PHE 9 HE1 PHE 9 14.056 -1.617 -7.229 99 HE2 PHE 9 HE2 PHE 9 13.648 -4.814 -10.019 100 HZ PHE 9 HZ PHE 9 15.050 -3.481 -8.496 101 H ILE 10 H ILE 10 8.364 0.429 -11.565 102 HA ILE 10 HA ILE 10 5.885 0.602 -10.254 103 HB ILE 10 HB ILE 10 6.253 1.122 -13.195 104 HG12 ILE 10 2HG1 ILE 10 6.684 3.537 -11.926 105 HG13 ILE 10 3HG1 ILE 10 7.575 2.402 -10.919 106 HG21 ILE 10 1HG2 ILE 10 4.067 1.579 -12.809 107 HG22 ILE 10 2HG2 ILE 10 4.322 1.897 -11.094 108 HG23 ILE 10 3HG2 ILE 10 4.737 3.125 -12.289 109 HD11 ILE 10 3HD1 ILE 10 8.089 1.892 -13.696 110 HD12 ILE 10 1HD1 ILE 10 8.409 3.580 -13.301 111 HD13 ILE 10 2HD1 ILE 10 9.213 2.295 -12.398 112 H PHE 11 H PHE 11 7.162 -1.911 -12.059 113 HA PHE 11 HA PHE 11 4.545 -2.872 -12.958 114 HB2 PHE 11 2HB PHE 11 6.042 -4.722 -13.991 115 HB3 PHE 11 3HB PHE 11 6.065 -3.116 -14.712 116 HD1 PHE 11 HD2 PHE 11 7.937 -1.531 -13.994 117 HD2 PHE 11 HD1 PHE 11 8.009 -5.726 -13.279 118 HE1 PHE 11 HE2 PHE 11 10.379 -1.436 -13.704 119 HE2 PHE 11 HE1 PHE 11 10.450 -5.638 -12.987 120 HZ PHE 11 HZ PHE 11 11.639 -3.492 -13.200 121 H ILE 12 H ILE 12 7.373 -4.001 -11.117 122 HA ILE 12 HA ILE 12 6.444 -6.453 -10.280 123 HB ILE 12 HB ILE 12 8.055 -4.529 -8.600 124 HG12 ILE 12 2HG1 ILE 12 9.177 -4.777 -10.695 125 HG13 ILE 12 3HG1 ILE 12 10.004 -5.827 -9.550 126 HG21 ILE 12 1HG2 ILE 12 7.212 -7.310 -8.257 127 HG22 ILE 12 2HG2 ILE 12 8.941 -7.046 -8.035 128 HG23 ILE 12 3HG2 ILE 12 7.779 -6.140 -7.066 129 HD11 ILE 12 3HD1 ILE 12 8.787 -7.748 -10.449 130 HD12 ILE 12 1HD1 ILE 12 7.991 -6.689 -11.612 131 HD13 ILE 12 2HD1 ILE 12 9.737 -6.925 -11.686 Start of MODEL 8 1 H1 TYR 1 H TYR 1 1.095 1.283 0.402 2 HA TYR 1 HA TYR 1 1.308 -0.234 -2.095 3 HB2 TYR 1 2HB TYR 1 1.595 1.736 -3.154 4 HB3 TYR 1 3HB TYR 1 0.980 2.451 -1.668 5 HD1 TYR 1 HD2 TYR 1 2.483 3.553 -0.102 6 HD2 TYR 1 HD1 TYR 1 3.953 1.849 -3.713 7 HE1 TYR 1 HE2 TYR 1 4.589 4.792 0.178 8 HE2 TYR 1 HE1 TYR 1 6.064 3.082 -3.442 9 HH TYR 1 HH TYR 1 6.912 5.055 -2.309 10 H VAL 2 H VAL 2 3.524 -0.216 -3.128 11 HA VAL 2 HA VAL 2 5.349 -1.569 -1.461 12 HB VAL 2 HB VAL 2 5.125 -1.731 -4.005 13 HG11 VAL 2 1HG1 VAL 2 5.867 0.951 -3.853 14 HG12 VAL 2 2HG1 VAL 2 7.287 0.116 -4.486 15 HG13 VAL 2 3HG1 VAL 2 5.734 -0.035 -5.309 16 HG21 VAL 2 3HG2 VAL 2 6.914 -3.017 -3.724 17 HG22 VAL 2 1HG2 VAL 2 7.952 -1.595 -3.808 18 HG23 VAL 2 2HG2 VAL 2 7.324 -2.137 -2.252 19 H LEU 3 H LEU 3 7.749 -0.239 -2.658 20 HA LEU 3 HA LEU 3 7.844 2.179 -0.985 21 HB2 LEU 3 2HB LEU 3 9.949 1.596 -0.093 22 HB3 LEU 3 3HB LEU 3 8.911 0.185 0.105 23 HG LEU 3 HG LEU 3 11.096 -0.555 -0.529 24 HD11 LEU 3 1HD1 LEU 3 8.971 -1.537 -1.606 25 HD12 LEU 3 2HD1 LEU 3 10.540 -1.961 -2.291 26 HD13 LEU 3 3HD1 LEU 3 9.534 -0.744 -3.077 27 HD21 LEU 3 3HD2 LEU 3 11.098 0.733 -3.177 28 HD22 LEU 3 1HD2 LEU 3 12.430 0.407 -2.068 29 HD23 LEU 3 2HD2 LEU 3 11.386 1.804 -1.805 30 H TRP 4 H TRP 4 8.696 0.546 -3.889 31 HA TRP 4 HA TRP 4 10.116 2.957 -4.817 32 HB2 TRP 4 2HB TRP 4 11.120 1.236 -6.524 33 HB3 TRP 4 3HB TRP 4 11.798 1.369 -4.904 34 HD1 TRP 4 HD1 TRP 4 12.444 -0.987 -4.155 35 HE1 TRP 4 HE1 TRP 4 11.330 -3.308 -4.193 36 HE3 TRP 4 HE3 TRP 4 8.189 0.197 -6.730 37 HZ2 TRP 4 HZ2 TRP 4 8.962 -4.481 -5.185 38 HZ3 TRP 4 HZ3 TRP 4 6.551 -1.583 -7.182 39 HH2 TRP 4 HH2 TRP 4 6.931 -3.872 -6.425 40 H LYS 5 H LYS 5 7.273 2.487 -4.904 41 HA LYS 5 HA LYS 5 6.464 1.620 -7.480 42 HB2 LYS 5 2HB LYS 5 4.981 1.757 -5.466 43 HB3 LYS 5 3HB LYS 5 5.003 3.508 -5.625 44 HG2 LYS 5 2HG LYS 5 3.688 3.494 -7.503 45 HG3 LYS 5 3HG LYS 5 4.169 1.857 -7.959 46 HD2 LYS 5 2HD LYS 5 2.389 1.013 -6.928 47 HD3 LYS 5 3HD LYS 5 2.862 1.787 -5.414 48 HE2 LYS 5 2HE LYS 5 1.637 3.739 -5.917 49 HE3 LYS 5 3HE LYS 5 1.440 3.275 -7.606 50 HZ1 LYS 5 3HZ LYS 5 -0.542 2.971 -6.075 51 HZ2 LYS 5 1HZ LYS 5 0.295 1.659 -5.411 52 HZ3 LYS 5 2HZ LYS 5 -0.122 1.653 -7.050 53 H ARG 6 H ARG 6 8.329 4.174 -6.710 54 HA ARG 6 HA ARG 6 7.216 6.331 -8.126 55 HB2 ARG 6 2HB ARG 6 10.082 5.627 -7.494 56 HB3 ARG 6 3HB ARG 6 9.605 7.139 -8.254 57 HG2 ARG 6 2HG ARG 6 8.112 6.556 -5.821 58 HG3 ARG 6 3HG ARG 6 9.852 6.703 -5.564 59 HD2 ARG 6 2HD ARG 6 9.760 8.860 -6.842 60 HD3 ARG 6 3HD ARG 6 8.002 8.723 -6.817 61 HE ARG 6 HE ARG 6 8.820 8.492 -4.195 62 HH11 ARG 6 1HH1 ARG 6 9.057 10.868 -6.728 63 HH12 ARG 6 2HH1 ARG 6 9.078 12.216 -5.639 64 HH21 ARG 6 1HH2 ARG 6 8.846 10.258 -2.752 65 HH22 ARG 6 2HH2 ARG 6 8.959 11.868 -3.378 66 H LYS 7 H LYS 7 10.292 5.335 -9.342 67 HA LYS 7 HA LYS 7 9.082 4.614 -11.925 68 HB2 LYS 7 2HB LYS 7 11.317 6.564 -11.394 69 HB3 LYS 7 3HB LYS 7 11.085 5.817 -12.970 70 HG2 LYS 7 2HG LYS 7 9.930 7.755 -13.271 71 HG3 LYS 7 3HG LYS 7 8.633 6.721 -12.669 72 HD2 LYS 7 2HD LYS 7 8.509 8.804 -11.503 73 HD3 LYS 7 3HD LYS 7 9.117 7.591 -10.374 74 HE2 LYS 7 2HE LYS 7 11.320 8.415 -10.519 75 HE3 LYS 7 3HE LYS 7 10.951 9.374 -11.951 76 HZ1 LYS 7 3HZ LYS 7 9.265 10.145 -9.825 77 HZ2 LYS 7 1HZ LYS 7 10.400 11.073 -10.668 78 HZ3 LYS 7 2HZ LYS 7 10.873 10.193 -9.304 79 H ARG 8 H ARG 8 10.348 3.114 -9.630 80 HA ARG 8 HA ARG 8 12.701 1.973 -10.938 81 HB2 ARG 8 2HB ARG 8 11.578 1.866 -8.165 82 HB3 ARG 8 3HB ARG 8 12.665 0.592 -8.704 83 HG2 ARG 8 2HG ARG 8 14.086 2.094 -7.672 84 HG3 ARG 8 3HG ARG 8 14.234 2.523 -9.378 85 HD2 ARG 8 2HD ARG 8 12.884 4.429 -9.125 86 HD3 ARG 8 3HD ARG 8 12.271 3.889 -7.563 87 HE ARG 8 HE ARG 8 14.091 4.845 -6.570 88 HH11 ARG 8 1HH1 ARG 8 14.753 4.424 -9.962 89 HH12 ARG 8 2HH1 ARG 8 16.257 5.282 -9.908 90 HH21 ARG 8 1HH2 ARG 8 16.069 5.977 -6.487 91 HH22 ARG 8 2HH2 ARG 8 17.005 6.164 -7.931 92 H PHE 9 H PHE 9 10.404 0.244 -8.902 93 HA PHE 9 HA PHE 9 10.090 -1.728 -11.058 94 HB2 PHE 9 2HB PHE 9 9.573 -2.065 -8.096 95 HB3 PHE 9 3HB PHE 9 9.524 -3.334 -9.316 96 HD1 PHE 9 HD1 PHE 9 11.737 -0.996 -7.518 97 HD2 PHE 9 HD2 PHE 9 11.495 -4.415 -10.041 98 HE1 PHE 9 HE1 PHE 9 14.129 -1.435 -7.147 99 HE2 PHE 9 HE2 PHE 9 13.886 -4.860 -9.673 100 HZ PHE 9 HZ PHE 9 15.207 -3.370 -8.224 101 H ILE 10 H ILE 10 8.544 0.273 -11.645 102 HA ILE 10 HA ILE 10 6.045 0.470 -10.372 103 HB ILE 10 HB ILE 10 6.456 0.930 -13.317 104 HG12 ILE 10 2HG1 ILE 10 6.861 3.372 -12.093 105 HG13 ILE 10 3HG1 ILE 10 7.740 2.261 -11.048 106 HG21 ILE 10 1HG2 ILE 10 4.285 1.276 -11.605 107 HG22 ILE 10 2HG2 ILE 10 4.932 2.896 -11.862 108 HG23 ILE 10 3HG2 ILE 10 4.460 1.906 -13.243 109 HD11 ILE 10 3HD1 ILE 10 8.293 1.702 -13.812 110 HD12 ILE 10 1HD1 ILE 10 8.613 3.394 -13.434 111 HD13 ILE 10 2HD1 ILE 10 9.399 2.118 -12.503 112 H PHE 11 H PHE 11 7.358 -2.078 -12.096 113 HA PHE 11 HA PHE 11 4.755 -3.068 -13.008 114 HB2 PHE 11 2HB PHE 11 6.267 -4.924 -14.003 115 HB3 PHE 11 3HB PHE 11 6.295 -3.328 -14.746 116 HD1 PHE 11 HD2 PHE 11 8.156 -1.728 -14.024 117 HD2 PHE 11 HD1 PHE 11 8.230 -5.915 -13.264 118 HE1 PHE 11 HE2 PHE 11 10.594 -1.624 -13.712 119 HE2 PHE 11 HE1 PHE 11 10.668 -5.818 -12.949 120 HZ PHE 11 HZ PHE 11 11.853 -3.671 -13.174 121 H ILE 12 H ILE 12 7.576 -4.145 -11.126 122 HA ILE 12 HA ILE 12 6.665 -6.590 -10.256 123 HB ILE 12 HB ILE 12 8.231 -4.615 -8.591 124 HG12 ILE 12 2HG1 ILE 12 9.384 -4.896 -10.666 125 HG13 ILE 12 3HG1 ILE 12 10.206 -5.912 -9.488 126 HG21 ILE 12 1HG2 ILE 12 8.039 -6.183 -7.018 127 HG22 ILE 12 2HG2 ILE 12 7.355 -7.348 -8.151 128 HG23 ILE 12 3HG2 ILE 12 9.105 -7.169 -8.019 129 HD11 ILE 12 3HD1 ILE 12 9.008 -7.863 -10.361 130 HD12 ILE 12 1HD1 ILE 12 8.237 -6.833 -11.567 131 HD13 ILE 12 2HD1 ILE 12 9.986 -7.066 -11.594 Start of MODEL 9 1 H1 TYR 1 H TYR 1 1.637 0.732 1.065 2 HA TYR 1 HA TYR 1 1.320 -0.176 -1.683 3 HB2 TYR 1 2HB TYR 1 1.621 1.807 -2.722 4 HB3 TYR 1 3HB TYR 1 1.042 2.493 -1.208 5 HD1 TYR 1 HD2 TYR 1 3.979 1.901 -3.316 6 HD2 TYR 1 HD1 TYR 1 2.572 3.582 0.331 7 HE1 TYR 1 HE2 TYR 1 6.100 3.119 -3.066 8 HE2 TYR 1 HE1 TYR 1 4.689 4.806 0.591 9 HH TYR 1 HH TYR 1 6.537 5.664 -1.093 10 H VAL 2 H VAL 2 3.489 -0.143 -2.834 11 HA VAL 2 HA VAL 2 5.366 -1.592 -1.317 12 HB VAL 2 HB VAL 2 5.024 -1.624 -3.855 13 HG11 VAL 2 1HG1 VAL 2 5.575 0.147 -5.077 14 HG12 VAL 2 2HG1 VAL 2 5.882 1.034 -3.583 15 HG13 VAL 2 3HG1 VAL 2 7.196 0.173 -4.385 16 HG21 VAL 2 3HG2 VAL 2 6.796 -2.957 -3.720 17 HG22 VAL 2 1HG2 VAL 2 7.861 -1.552 -3.770 18 HG23 VAL 2 2HG2 VAL 2 7.283 -2.166 -2.221 19 H LEU 3 H LEU 3 7.736 -0.250 -2.548 20 HA LEU 3 HA LEU 3 7.940 2.099 -0.791 21 HB2 LEU 3 2HB LEU 3 10.059 1.440 0.015 22 HB3 LEU 3 3HB LEU 3 8.991 0.051 0.204 23 HG LEU 3 HG LEU 3 11.129 -0.732 -0.521 24 HD11 LEU 3 1HD1 LEU 3 8.946 -1.608 -1.576 25 HD12 LEU 3 2HD1 LEU 3 10.484 -2.059 -2.311 26 HD13 LEU 3 3HD1 LEU 3 9.502 -0.785 -3.033 27 HD21 LEU 3 3HD2 LEU 3 12.449 0.241 -2.068 28 HD22 LEU 3 1HD2 LEU 3 11.463 1.660 -1.716 29 HD23 LEU 3 2HD2 LEU 3 11.095 0.658 -3.120 30 H TRP 4 H TRP 4 8.665 0.548 -3.772 31 HA TRP 4 HA TRP 4 10.103 2.960 -4.666 32 HB2 TRP 4 2HB TRP 4 11.051 1.283 -6.441 33 HB3 TRP 4 3HB TRP 4 11.760 1.349 -4.830 34 HD1 TRP 4 HD1 TRP 4 12.388 -1.044 -4.187 35 HE1 TRP 4 HE1 TRP 4 11.236 -3.344 -4.283 36 HE3 TRP 4 HE3 TRP 4 8.093 0.298 -6.614 37 HZ2 TRP 4 HZ2 TRP 4 8.826 -4.444 -5.258 38 HZ3 TRP 4 HZ3 TRP 4 6.416 -1.438 -7.090 39 HH2 TRP 4 HH2 TRP 4 6.777 -3.759 -6.426 40 H LYS 5 H LYS 5 7.244 2.480 -4.692 41 HA LYS 5 HA LYS 5 6.382 1.722 -7.286 42 HB2 LYS 5 2HB LYS 5 5.160 2.355 -4.859 43 HB3 LYS 5 3HB LYS 5 4.610 3.607 -5.965 44 HG2 LYS 5 2HG LYS 5 3.653 2.022 -7.434 45 HG3 LYS 5 3HG LYS 5 4.453 0.678 -6.616 46 HD2 LYS 5 2HD LYS 5 3.021 0.765 -4.795 47 HD3 LYS 5 3HD LYS 5 2.567 2.442 -5.106 48 HE2 LYS 5 2HE LYS 5 0.740 0.902 -5.634 49 HE3 LYS 5 3HE LYS 5 1.307 1.752 -7.071 50 HZ1 LYS 5 3HZ LYS 5 2.028 -0.140 -8.007 51 HZ2 LYS 5 1HZ LYS 5 0.952 -0.891 -6.939 52 HZ3 LYS 5 2HZ LYS 5 2.595 -0.789 -6.551 53 H ARG 6 H ARG 6 8.269 4.230 -6.472 54 HA ARG 6 HA ARG 6 7.089 6.435 -7.785 55 HB2 ARG 6 2HB ARG 6 8.910 6.748 -6.214 56 HB3 ARG 6 3HB ARG 6 9.989 5.798 -7.226 57 HG2 ARG 6 2HG ARG 6 10.482 7.540 -8.524 58 HG3 ARG 6 3HG ARG 6 8.795 8.049 -8.633 59 HD2 ARG 6 2HD ARG 6 10.692 8.598 -6.353 60 HD3 ARG 6 3HD ARG 6 10.134 9.763 -7.552 61 HE ARG 6 HE ARG 6 8.739 8.904 -5.215 62 HH11 ARG 6 1HH1 ARG 6 8.322 10.038 -8.480 63 HH12 ARG 6 2HH1 ARG 6 6.746 10.697 -8.189 64 HH21 ARG 6 1HH2 ARG 6 6.665 9.767 -4.819 65 HH22 ARG 6 2HH2 ARG 6 5.805 10.543 -6.106 66 H LYS 7 H LYS 7 10.193 5.462 -8.998 67 HA LYS 7 HA LYS 7 9.015 4.842 -11.619 68 HB2 LYS 7 2HB LYS 7 11.449 6.588 -11.231 69 HB3 LYS 7 3HB LYS 7 10.647 6.212 -12.750 70 HG2 LYS 7 2HG LYS 7 8.810 7.566 -12.250 71 HG3 LYS 7 3HG LYS 7 9.216 7.635 -10.534 72 HD2 LYS 7 2HD LYS 7 10.901 8.830 -12.732 73 HD3 LYS 7 3HD LYS 7 9.721 9.733 -11.779 74 HE2 LYS 7 2HE LYS 7 11.531 8.219 -10.100 75 HE3 LYS 7 3HE LYS 7 12.400 9.323 -11.165 76 HZ1 LYS 7 3HZ LYS 7 11.621 10.189 -8.908 77 HZ2 LYS 7 1HZ LYS 7 10.076 10.243 -9.595 78 HZ3 LYS 7 2HZ LYS 7 11.331 11.158 -10.264 79 H ARG 8 H ARG 8 10.343 3.333 -9.332 80 HA ARG 8 HA ARG 8 12.724 2.279 -10.641 81 HB2 ARG 8 2HB ARG 8 11.622 2.260 -7.915 82 HB3 ARG 8 3HB ARG 8 12.373 0.747 -8.403 83 HG2 ARG 8 2HG ARG 8 14.035 2.045 -7.326 84 HG3 ARG 8 3HG ARG 8 14.399 2.066 -9.052 85 HD2 ARG 8 2HD ARG 8 13.587 4.270 -9.295 86 HD3 ARG 8 3HD ARG 8 12.809 4.237 -7.713 87 HE ARG 8 HE ARG 8 14.795 4.864 -6.777 88 HH11 ARG 8 1HH1 ARG 8 15.405 3.604 -9.964 89 HH12 ARG 8 2HH1 ARG 8 17.084 4.031 -9.954 90 HH21 ARG 8 1HH2 ARG 8 17.004 5.430 -6.751 91 HH22 ARG 8 2HH2 ARG 8 17.993 5.069 -8.125 92 H PHE 9 H PHE 9 10.317 0.450 -8.812 93 HA PHE 9 HA PHE 9 10.203 -1.472 -11.029 94 HB2 PHE 9 2HB PHE 9 9.558 -1.787 -8.092 95 HB3 PHE 9 3HB PHE 9 9.311 -3.046 -9.297 96 HD1 PHE 9 HD2 PHE 9 11.191 -4.202 -10.295 97 HD2 PHE 9 HD1 PHE 9 11.771 -1.183 -7.352 98 HE1 PHE 9 HE2 PHE 9 13.513 -4.954 -9.987 99 HE2 PHE 9 HE1 PHE 9 14.095 -1.928 -7.040 100 HZ PHE 9 HZ PHE 9 14.969 -3.817 -8.358 101 H ILE 10 H ILE 10 8.722 0.634 -11.631 102 HA ILE 10 HA ILE 10 6.114 0.778 -10.641 103 HB ILE 10 HB ILE 10 7.418 1.609 -13.186 104 HG12 ILE 10 2HG1 ILE 10 7.433 2.993 -11.102 105 HG13 ILE 10 3HG1 ILE 10 6.706 3.803 -12.486 106 HG21 ILE 10 1HG2 ILE 10 5.197 2.492 -13.969 107 HG22 ILE 10 2HG2 ILE 10 5.398 0.745 -14.081 108 HG23 ILE 10 3HG2 ILE 10 4.443 1.439 -12.772 109 HD11 ILE 10 3HD1 ILE 10 5.270 2.529 -10.172 110 HD12 ILE 10 1HD1 ILE 10 5.396 4.249 -10.537 111 HD13 ILE 10 2HD1 ILE 10 4.477 3.186 -11.603 112 H PHE 11 H PHE 11 7.606 -1.597 -12.598 113 HA PHE 11 HA PHE 11 5.134 -2.576 -13.748 114 HB2 PHE 11 2HB PHE 11 6.705 -4.478 -14.506 115 HB3 PHE 11 3HB PHE 11 6.957 -2.876 -15.191 116 HD1 PHE 11 HD2 PHE 11 8.779 -1.425 -14.215 117 HD2 PHE 11 HD1 PHE 11 8.408 -5.574 -13.344 118 HE1 PHE 11 HE2 PHE 11 11.122 -1.474 -13.467 119 HE2 PHE 11 HE1 PHE 11 10.750 -5.630 -12.593 120 HZ PHE 11 HZ PHE 11 12.111 -3.578 -12.655 121 H ILE 12 H ILE 12 7.520 -3.686 -11.362 122 HA ILE 12 HA ILE 12 6.411 -6.122 -10.687 123 HB ILE 12 HB ILE 12 7.741 -4.161 -8.813 124 HG12 ILE 12 2HG1 ILE 12 9.255 -4.605 -10.587 125 HG13 ILE 12 3HG1 ILE 12 9.743 -5.668 -9.272 126 HG21 ILE 12 1HG2 ILE 12 8.353 -6.313 -7.599 127 HG22 ILE 12 2HG2 ILE 12 6.684 -5.762 -7.458 128 HG23 ILE 12 3HG2 ILE 12 7.087 -7.081 -8.557 129 HD11 ILE 12 3HD1 ILE 12 9.824 -6.840 -11.375 130 HD12 ILE 12 1HD1 ILE 12 8.554 -7.519 -10.358 131 HD13 ILE 12 2HD1 ILE 12 8.135 -6.444 -11.692 Start of MODEL 10 1 H1 TYR 1 H TYR 1 1.224 0.010 0.579 2 HA TYR 1 HA TYR 1 1.433 -1.167 -2.114 3 HB2 TYR 1 2HB TYR 1 1.591 0.893 -3.015 4 HB3 TYR 1 3HB TYR 1 0.903 1.449 -1.494 5 HD1 TYR 1 HD2 TYR 1 2.299 2.529 0.183 6 HD2 TYR 1 HD1 TYR 1 3.944 1.214 -3.514 7 HE1 TYR 1 HE2 TYR 1 4.307 3.887 0.600 8 HE2 TYR 1 HE1 TYR 1 5.957 2.567 -3.107 9 HH TYR 1 HH TYR 1 6.268 4.933 -1.395 10 H VAL 2 H VAL 2 3.660 -0.917 -3.086 11 HA VAL 2 HA VAL 2 5.546 -2.256 -1.476 12 HB VAL 2 HB VAL 2 5.384 -2.250 -4.029 13 HG11 VAL 2 1HG1 VAL 2 5.900 -0.430 -5.199 14 HG12 VAL 2 2HG1 VAL 2 5.915 0.461 -3.676 15 HG13 VAL 2 3HG1 VAL 2 7.412 -0.217 -4.317 16 HG21 VAL 2 3HG2 VAL 2 7.573 -2.621 -2.257 17 HG22 VAL 2 1HG2 VAL 2 7.255 -3.420 -3.797 18 HG23 VAL 2 2HG2 VAL 2 8.190 -1.925 -3.755 19 H LEU 3 H LEU 3 7.864 -0.673 -2.519 20 HA LEU 3 HA LEU 3 7.753 1.615 -0.673 21 HB2 LEU 3 2HB LEU 3 9.879 1.121 0.221 22 HB3 LEU 3 3HB LEU 3 8.945 -0.372 0.291 23 HG LEU 3 HG LEU 3 11.190 -0.902 -0.347 24 HD11 LEU 3 1HD1 LEU 3 9.687 -1.016 -2.934 25 HD12 LEU 3 2HD1 LEU 3 9.162 -1.955 -1.537 26 HD13 LEU 3 3HD1 LEU 3 10.769 -2.210 -2.217 27 HD21 LEU 3 3HD2 LEU 3 11.141 0.574 -2.894 28 HD22 LEU 3 1HD2 LEU 3 12.474 0.268 -1.780 29 HD23 LEU 3 2HD2 LEU 3 11.323 1.561 -1.443 30 H TRP 4 H TRP 4 8.773 0.267 -3.669 31 HA TRP 4 HA TRP 4 10.029 2.836 -4.387 32 HB2 TRP 4 2HB TRP 4 11.179 1.322 -6.196 33 HB3 TRP 4 3HB TRP 4 11.821 1.382 -4.556 34 HD1 TRP 4 HD1 TRP 4 12.622 -0.973 -3.967 35 HE1 TRP 4 HE1 TRP 4 11.678 -3.356 -4.198 36 HE3 TRP 4 HE3 TRP 4 8.334 0.097 -6.538 37 HZ2 TRP 4 HZ2 TRP 4 9.416 -4.617 -5.322 38 HZ3 TRP 4 HZ3 TRP 4 6.835 -1.755 -7.153 39 HH2 TRP 4 HH2 TRP 4 7.366 -4.062 -6.557 40 H LYS 5 H LYS 5 7.226 2.159 -4.567 41 HA LYS 5 HA LYS 5 6.531 1.448 -7.225 42 HB2 LYS 5 2HB LYS 5 5.005 1.284 -5.253 43 HB3 LYS 5 3HB LYS 5 4.898 3.040 -5.240 44 HG2 LYS 5 2HG LYS 5 3.446 3.088 -6.942 45 HG3 LYS 5 3HG LYS 5 4.288 1.813 -7.828 46 HD2 LYS 5 2HD LYS 5 3.238 0.113 -6.518 47 HD3 LYS 5 3HD LYS 5 2.567 1.307 -5.405 48 HE2 LYS 5 2HE LYS 5 0.836 0.552 -6.903 49 HE3 LYS 5 3HE LYS 5 1.228 2.232 -7.267 50 HZ1 LYS 5 3HZ LYS 5 1.095 1.176 -9.329 51 HZ2 LYS 5 1HZ LYS 5 1.944 -0.191 -8.804 52 HZ3 LYS 5 2HZ LYS 5 2.757 1.275 -9.030 53 H ARG 6 H ARG 6 8.160 4.074 -6.192 54 HA ARG 6 HA ARG 6 6.896 6.242 -7.458 55 HB2 ARG 6 2HB ARG 6 8.677 6.561 -5.825 56 HB3 ARG 6 3HB ARG 6 9.828 5.772 -6.894 57 HG2 ARG 6 2HG ARG 6 10.329 7.756 -7.734 58 HG3 ARG 6 3HG ARG 6 8.693 7.852 -8.389 59 HD2 ARG 6 2HD ARG 6 7.918 8.859 -6.297 60 HD3 ARG 6 3HD ARG 6 9.553 8.762 -5.645 61 HE ARG 6 HE ARG 6 10.103 10.629 -6.846 62 HH11 ARG 6 1HH1 ARG 6 7.137 9.305 -8.097 63 HH12 ARG 6 2HH1 ARG 6 6.833 10.643 -9.155 64 HH21 ARG 6 1HH2 ARG 6 9.715 12.397 -8.235 65 HH22 ARG 6 2HH2 ARG 6 8.300 12.401 -9.233 66 H LYS 7 H LYS 7 10.077 5.525 -8.646 67 HA LYS 7 HA LYS 7 8.985 4.988 -11.324 68 HB2 LYS 7 2HB LYS 7 11.350 6.787 -10.782 69 HB3 LYS 7 3HB LYS 7 10.587 6.478 -12.336 70 HG2 LYS 7 2HG LYS 7 9.060 8.059 -12.010 71 HG3 LYS 7 3HG LYS 7 8.708 7.495 -10.375 72 HD2 LYS 7 2HD LYS 7 9.606 9.834 -10.519 73 HD3 LYS 7 3HD LYS 7 10.520 8.749 -9.467 74 HE2 LYS 7 2HE LYS 7 12.259 8.528 -11.033 75 HE3 LYS 7 3HE LYS 7 11.278 9.189 -12.340 76 HZ1 LYS 7 3HZ LYS 7 11.378 11.345 -11.341 77 HZ2 LYS 7 1HZ LYS 7 12.958 10.753 -11.472 78 HZ3 LYS 7 2HZ LYS 7 12.172 10.743 -9.974 79 H ARG 8 H ARG 8 10.312 3.400 -9.089 80 HA ARG 8 HA ARG 8 12.740 2.486 -10.429 81 HB2 ARG 8 2HB ARG 8 11.621 2.273 -7.697 82 HB3 ARG 8 3HB ARG 8 12.542 0.885 -8.261 83 HG2 ARG 8 2HG ARG 8 14.020 2.331 -7.079 84 HG3 ARG 8 3HG ARG 8 14.418 2.430 -8.796 85 HD2 ARG 8 2HD ARG 8 13.224 4.519 -8.994 86 HD3 ARG 8 3HD ARG 8 12.671 4.398 -7.324 87 HE ARG 8 HE ARG 8 14.685 5.234 -6.647 88 HH11 ARG 8 1HH1 ARG 8 14.996 4.063 -9.910 89 HH12 ARG 8 2HH1 ARG 8 16.605 4.672 -10.114 90 HH21 ARG 8 1HH2 ARG 8 16.803 6.042 -6.903 91 HH22 ARG 8 2HH2 ARG 8 17.632 5.797 -8.403 92 H PHE 9 H PHE 9 10.497 0.471 -8.609 93 HA PHE 9 HA PHE 9 10.303 -1.296 -10.953 94 HB2 PHE 9 2HB PHE 9 9.909 -1.982 -8.033 95 HB3 PHE 9 3HB PHE 9 9.881 -3.117 -9.379 96 HD1 PHE 9 HD2 PHE 9 12.005 -0.973 -7.297 97 HD2 PHE 9 HD1 PHE 9 11.904 -3.879 -10.406 98 HE1 PHE 9 HE2 PHE 9 14.431 -1.308 -7.059 99 HE2 PHE 9 HE1 PHE 9 14.330 -4.219 -10.172 100 HZ PHE 9 HZ PHE 9 15.597 -2.932 -8.497 101 H ILE 10 H ILE 10 8.615 0.776 -11.099 102 HA ILE 10 HA ILE 10 6.179 0.744 -9.845 103 HB ILE 10 HB ILE 10 6.649 1.249 -12.786 104 HG12 ILE 10 2HG1 ILE 10 6.580 3.187 -10.463 105 HG13 ILE 10 3HG1 ILE 10 8.045 2.625 -11.259 106 HG21 ILE 10 1HG2 ILE 10 4.311 0.944 -12.404 107 HG22 ILE 10 2HG2 ILE 10 4.356 1.973 -10.973 108 HG23 ILE 10 3HG2 ILE 10 4.609 2.674 -12.571 109 HD11 ILE 10 3HD1 ILE 10 7.861 4.224 -12.767 110 HD12 ILE 10 1HD1 ILE 10 6.261 3.644 -13.229 111 HD13 ILE 10 2HD1 ILE 10 6.430 4.826 -11.930 112 H PHE 11 H PHE 11 7.177 -1.216 -12.629 113 HA PHE 11 HA PHE 11 4.796 -2.457 -13.241 114 HB2 PHE 11 2HB PHE 11 6.400 -4.484 -13.771 115 HB3 PHE 11 3HB PHE 11 6.475 -3.005 -14.723 116 HD1 PHE 11 HD2 PHE 11 8.260 -1.322 -14.214 117 HD2 PHE 11 HD1 PHE 11 8.246 -5.232 -12.532 118 HE1 PHE 11 HE2 PHE 11 10.648 -1.092 -13.669 119 HE2 PHE 11 HE1 PHE 11 10.634 -5.008 -11.983 120 HZ PHE 11 HZ PHE 11 11.839 -2.937 -12.553 121 H ILE 12 H ILE 12 7.171 -3.398 -10.781 122 HA ILE 12 HA ILE 12 5.387 -5.500 -9.823 123 HB ILE 12 HB ILE 12 8.190 -4.747 -8.993 124 HG12 ILE 12 2HG1 ILE 12 8.658 -5.922 -10.866 125 HG13 ILE 12 3HG1 ILE 12 8.249 -7.329 -9.892 126 HG21 ILE 12 1HG2 ILE 12 6.202 -6.226 -7.577 127 HG22 ILE 12 2HG2 ILE 12 7.502 -7.316 -8.059 128 HG23 ILE 12 3HG2 ILE 12 7.866 -5.874 -7.111 129 HD11 ILE 12 3HD1 ILE 12 6.502 -5.876 -11.854 130 HD12 ILE 12 1HD1 ILE 12 7.093 -7.535 -11.941 131 HD13 ILE 12 2HD1 ILE 12 5.895 -7.088 -10.725 Start of MODEL 11 1 H1 TYR 1 H TYR 1 1.319 0.677 0.768 2 HA TYR 1 HA TYR 1 1.402 -0.645 -1.865 3 HB2 TYR 1 2HB TYR 1 1.537 1.342 -2.920 4 HB3 TYR 1 3HB TYR 1 0.889 2.010 -1.426 5 HD1 TYR 1 HD2 TYR 1 2.327 3.210 0.128 6 HD2 TYR 1 HD1 TYR 1 3.875 1.621 -3.503 7 HE1 TYR 1 HE2 TYR 1 4.345 4.592 0.390 8 HE2 TYR 1 HE1 TYR 1 5.898 2.998 -3.250 9 HH TYR 1 HH TYR 1 7.148 4.081 -1.247 10 H VAL 2 H VAL 2 3.602 -0.471 -2.914 11 HA VAL 2 HA VAL 2 5.531 -1.692 -1.263 12 HB VAL 2 HB VAL 2 5.299 -1.871 -3.804 13 HG11 VAL 2 1HG1 VAL 2 5.781 -0.140 -5.116 14 HG12 VAL 2 2HG1 VAL 2 5.845 0.857 -3.661 15 HG13 VAL 2 3HG1 VAL 2 7.320 0.128 -4.298 16 HG21 VAL 2 3HG2 VAL 2 7.536 -2.118 -2.071 17 HG22 VAL 2 1HG2 VAL 2 7.176 -3.026 -3.539 18 HG23 VAL 2 2HG2 VAL 2 8.112 -1.534 -3.632 19 H LEU 3 H LEU 3 7.821 -0.195 -2.480 20 HA LEU 3 HA LEU 3 7.759 2.222 -0.804 21 HB2 LEU 3 2HB LEU 3 9.909 1.790 0.067 22 HB3 LEU 3 3HB LEU 3 8.976 0.309 0.271 23 HG LEU 3 HG LEU 3 11.202 -0.273 -0.385 24 HD11 LEU 3 1HD1 LEU 3 10.730 -1.714 -2.142 25 HD12 LEU 3 2HD1 LEU 3 9.633 -0.572 -2.917 26 HD13 LEU 3 3HD1 LEU 3 9.142 -1.404 -1.441 27 HD21 LEU 3 3HD2 LEU 3 11.309 2.101 -1.661 28 HD22 LEU 3 1HD2 LEU 3 11.085 1.013 -3.031 29 HD23 LEU 3 2HD2 LEU 3 12.449 0.783 -1.936 30 H TRP 4 H TRP 4 8.699 0.656 -3.719 31 HA TRP 4 HA TRP 4 9.936 3.162 -4.657 32 HB2 TRP 4 2HB TRP 4 11.038 1.517 -6.378 33 HB3 TRP 4 3HB TRP 4 11.723 1.697 -4.765 34 HD1 TRP 4 HD1 TRP 4 12.539 -0.608 -4.023 35 HE1 TRP 4 HE1 TRP 4 11.591 -3.001 -4.052 36 HE3 TRP 4 HE3 TRP 4 8.187 0.274 -6.556 37 HZ2 TRP 4 HZ2 TRP 4 9.302 -4.338 -5.021 38 HZ3 TRP 4 HZ3 TRP 4 6.673 -1.616 -6.993 39 HH2 TRP 4 HH2 TRP 4 7.221 -3.874 -6.242 40 H LYS 5 H LYS 5 7.130 2.487 -4.714 41 HA LYS 5 HA LYS 5 6.362 1.577 -7.288 42 HB2 LYS 5 2HB LYS 5 4.888 1.579 -5.271 43 HB3 LYS 5 3HB LYS 5 4.790 3.331 -5.393 44 HG2 LYS 5 2HG LYS 5 3.131 3.170 -6.845 45 HG3 LYS 5 3HG LYS 5 4.123 2.181 -7.919 46 HD2 LYS 5 2HD LYS 5 3.491 0.346 -6.059 47 HD3 LYS 5 3HD LYS 5 2.065 1.381 -5.953 48 HE2 LYS 5 2HE LYS 5 3.062 0.505 -8.629 49 HE3 LYS 5 3HE LYS 5 2.130 -0.617 -7.639 50 HZ1 LYS 5 3HZ LYS 5 0.905 1.952 -7.746 51 HZ2 LYS 5 1HZ LYS 5 0.260 0.438 -8.141 52 HZ3 LYS 5 2HZ LYS 5 1.125 1.318 -9.298 53 H ARG 6 H ARG 6 8.027 4.267 -6.504 54 HA ARG 6 HA ARG 6 6.739 6.334 -7.910 55 HB2 ARG 6 2HB ARG 6 8.542 6.803 -6.356 56 HB3 ARG 6 3HB ARG 6 9.674 5.889 -7.344 57 HG2 ARG 6 2HG ARG 6 10.071 7.626 -8.676 58 HG3 ARG 6 3HG ARG 6 8.354 8.006 -8.831 59 HD2 ARG 6 2HD ARG 6 9.208 9.884 -7.769 60 HD3 ARG 6 3HD ARG 6 8.576 8.927 -6.430 61 HE ARG 6 HE ARG 6 11.278 8.274 -6.829 62 HH11 ARG 6 1HH1 ARG 6 9.291 10.907 -5.715 63 HH12 ARG 6 2HH1 ARG 6 10.502 11.542 -4.651 64 HH21 ARG 6 1HH2 ARG 6 12.880 9.101 -5.432 65 HH22 ARG 6 2HH2 ARG 6 12.543 10.514 -4.491 66 H LYS 7 H LYS 7 9.893 5.523 -9.106 67 HA LYS 7 HA LYS 7 8.747 4.761 -11.705 68 HB2 LYS 7 2HB LYS 7 11.087 6.640 -11.352 69 HB3 LYS 7 3HB LYS 7 10.332 6.170 -12.870 70 HG2 LYS 7 2HG LYS 7 8.425 7.444 -12.456 71 HG3 LYS 7 3HG LYS 7 8.775 7.576 -10.731 72 HD2 LYS 7 2HD LYS 7 10.483 8.797 -12.896 73 HD3 LYS 7 3HD LYS 7 9.202 9.663 -12.044 74 HE2 LYS 7 2HE LYS 7 11.072 8.298 -10.266 75 HE3 LYS 7 3HE LYS 7 11.834 9.525 -11.276 76 HZ1 LYS 7 3HZ LYS 7 10.869 10.231 -9.032 77 HZ2 LYS 7 1HZ LYS 7 9.358 10.116 -9.784 78 HZ3 LYS 7 2HZ LYS 7 10.519 11.193 -10.379 79 H ARG 8 H ARG 8 10.142 3.378 -9.379 80 HA ARG 8 HA ARG 8 12.559 2.389 -10.683 81 HB2 ARG 8 2HB ARG 8 11.507 2.435 -7.935 82 HB3 ARG 8 3HB ARG 8 12.330 0.944 -8.376 83 HG2 ARG 8 2HG ARG 8 13.959 2.338 -7.406 84 HG3 ARG 8 3HG ARG 8 14.258 2.374 -9.145 85 HD2 ARG 8 2HD ARG 8 13.393 4.531 -9.368 86 HD3 ARG 8 3HD ARG 8 12.540 4.447 -7.827 87 HE ARG 8 HE ARG 8 15.175 4.249 -7.153 88 HH11 ARG 8 1HH1 ARG 8 13.266 6.532 -8.961 89 HH12 ARG 8 2HH1 ARG 8 14.260 7.890 -8.545 90 HH21 ARG 8 1HH2 ARG 8 16.491 6.028 -6.600 91 HH22 ARG 8 2HH2 ARG 8 16.094 7.602 -7.203 92 H PHE 9 H PHE 9 10.345 0.495 -8.700 93 HA PHE 9 HA PHE 9 10.182 -1.463 -10.887 94 HB2 PHE 9 2HB PHE 9 9.722 -1.888 -7.927 95 HB3 PHE 9 3HB PHE 9 9.729 -3.137 -9.168 96 HD1 PHE 9 HD1 PHE 9 11.825 -0.706 -7.355 97 HD2 PHE 9 HD2 PHE 9 11.752 -4.077 -9.952 98 HE1 PHE 9 HE1 PHE 9 14.245 -1.005 -7.029 99 HE2 PHE 9 HE2 PHE 9 14.172 -4.382 -9.630 100 HZ PHE 9 HZ PHE 9 15.422 -2.846 -8.166 101 H ILE 10 H ILE 10 8.493 0.421 -11.440 102 HA ILE 10 HA ILE 10 6.000 0.448 -10.154 103 HB ILE 10 HB ILE 10 6.353 0.900 -13.109 104 HG12 ILE 10 2HG1 ILE 10 6.588 3.379 -11.907 105 HG13 ILE 10 3HG1 ILE 10 7.558 2.342 -10.867 106 HG21 ILE 10 1HG2 ILE 10 4.650 2.741 -12.486 107 HG22 ILE 10 2HG2 ILE 10 4.100 1.070 -12.586 108 HG23 ILE 10 3HG2 ILE 10 4.417 1.801 -11.012 109 HD11 ILE 10 3HD1 ILE 10 8.108 1.818 -13.642 110 HD12 ILE 10 1HD1 ILE 10 8.329 3.524 -13.256 111 HD13 ILE 10 2HD1 ILE 10 9.203 2.293 -12.344 112 H PHE 11 H PHE 11 7.465 -2.017 -11.889 113 HA PHE 11 HA PHE 11 5.023 -3.160 -12.955 114 HB2 PHE 11 2HB PHE 11 6.813 -5.131 -13.297 115 HB3 PHE 11 3HB PHE 11 6.682 -3.763 -14.398 116 HD1 PHE 11 HD2 PHE 11 8.254 -1.827 -14.118 117 HD2 PHE 11 HD1 PHE 11 8.771 -5.521 -12.069 118 HE1 PHE 11 HE2 PHE 11 10.607 -1.254 -13.688 119 HE2 PHE 11 HE1 PHE 11 11.125 -4.954 -11.634 120 HZ PHE 11 HZ PHE 11 12.047 -2.819 -12.445 121 H ILE 12 H ILE 12 7.546 -4.347 -10.726 122 HA ILE 12 HA ILE 12 5.522 -5.358 -8.918 123 HB ILE 12 HB ILE 12 6.433 -7.657 -8.904 124 HG12 ILE 12 2HG1 ILE 12 8.486 -6.535 -10.423 125 HG13 ILE 12 3HG1 ILE 12 8.263 -8.243 -10.060 126 HG21 ILE 12 1HG2 ILE 12 5.351 -8.396 -10.987 127 HG22 ILE 12 2HG2 ILE 12 4.398 -7.186 -10.130 128 HG23 ILE 12 3HG2 ILE 12 5.333 -6.725 -11.552 129 HD11 ILE 12 3HD1 ILE 12 8.601 -7.778 -12.455 130 HD12 ILE 12 1HD1 ILE 12 7.064 -8.571 -12.112 131 HD13 ILE 12 2HD1 ILE 12 7.107 -6.842 -12.456 Start of MODEL 12 1 H1 TYR 1 H TYR 1 1.355 0.320 0.666 2 HA TYR 1 HA TYR 1 1.429 -0.911 -2.006 3 HB2 TYR 1 2HB TYR 1 1.539 1.073 -3.070 4 HB3 TYR 1 3HB TYR 1 0.852 1.734 -1.591 5 HD1 TYR 1 HD2 TYR 1 2.240 2.973 -0.020 6 HD2 TYR 1 HD1 TYR 1 3.880 1.399 -3.617 7 HE1 TYR 1 HE2 TYR 1 4.224 4.399 0.268 8 HE2 TYR 1 HE1 TYR 1 5.868 2.820 -3.339 9 HH TYR 1 HH TYR 1 6.484 4.921 -2.193 10 H VAL 2 H VAL 2 3.642 -0.696 -3.020 11 HA VAL 2 HA VAL 2 5.570 -1.866 -1.330 12 HB VAL 2 HB VAL 2 5.383 -2.065 -3.874 13 HG11 VAL 2 1HG1 VAL 2 5.865 0.675 -3.739 14 HG12 VAL 2 2HG1 VAL 2 7.368 -0.023 -4.346 15 HG13 VAL 2 3HG1 VAL 2 5.849 -0.331 -5.187 16 HG21 VAL 2 3HG2 VAL 2 7.281 -3.177 -3.570 17 HG22 VAL 2 1HG2 VAL 2 8.184 -1.665 -3.657 18 HG23 VAL 2 2HG2 VAL 2 7.597 -2.253 -2.102 19 H LEU 3 H LEU 3 7.847 -0.327 -2.518 20 HA LEU 3 HA LEU 3 7.706 2.098 -0.859 21 HB2 LEU 3 2HB LEU 3 9.850 1.717 0.050 22 HB3 LEU 3 3HB LEU 3 8.945 0.217 0.248 23 HG LEU 3 HG LEU 3 11.194 -0.320 -0.368 24 HD11 LEU 3 1HD1 LEU 3 9.177 -1.502 -1.452 25 HD12 LEU 3 2HD1 LEU 3 10.782 -1.781 -2.125 26 HD13 LEU 3 3HD1 LEU 3 9.673 -0.667 -2.924 27 HD21 LEU 3 3HD2 LEU 3 12.442 0.754 -1.905 28 HD22 LEU 3 1HD2 LEU 3 11.270 2.048 -1.657 29 HD23 LEU 3 2HD2 LEU 3 11.092 0.949 -3.024 30 H TRP 4 H TRP 4 8.726 0.536 -3.749 31 HA TRP 4 HA TRP 4 9.924 3.063 -4.680 32 HB2 TRP 4 2HB TRP 4 11.088 1.432 -6.375 33 HB3 TRP 4 3HB TRP 4 11.744 1.636 -4.753 34 HD1 TRP 4 HD1 TRP 4 12.597 -0.647 -3.984 35 HE1 TRP 4 HE1 TRP 4 11.700 -3.060 -4.014 36 HE3 TRP 4 HE3 TRP 4 8.267 0.127 -6.590 37 HZ2 TRP 4 HZ2 TRP 4 9.455 -4.451 -5.011 38 HZ3 TRP 4 HZ3 TRP 4 6.801 -1.797 -7.040 39 HH2 TRP 4 HH2 TRP 4 7.385 -4.038 -6.267 40 H LYS 5 H LYS 5 7.135 2.330 -4.779 41 HA LYS 5 HA LYS 5 6.429 1.392 -7.362 42 HB2 LYS 5 2HB LYS 5 4.925 1.368 -5.365 43 HB3 LYS 5 3HB LYS 5 4.785 3.116 -5.501 44 HG2 LYS 5 2HG LYS 5 4.188 1.909 -8.026 45 HG3 LYS 5 3HG LYS 5 3.223 1.152 -6.757 46 HD2 LYS 5 2HD LYS 5 2.812 3.628 -6.011 47 HD3 LYS 5 3HD LYS 5 3.263 3.993 -7.678 48 HE2 LYS 5 2HE LYS 5 1.436 2.869 -8.552 49 HE3 LYS 5 3HE LYS 5 1.226 1.880 -7.108 50 HZ1 LYS 5 3HZ LYS 5 -0.506 3.545 -7.282 51 HZ2 LYS 5 1HZ LYS 5 0.644 4.785 -7.322 52 HZ3 LYS 5 2HZ LYS 5 0.458 3.849 -5.925 53 H ARG 6 H ARG 6 8.024 4.119 -6.565 54 HA ARG 6 HA ARG 6 6.707 6.150 -8.001 55 HB2 ARG 6 2HB ARG 6 8.465 6.671 -6.412 56 HB3 ARG 6 3HB ARG 6 9.640 5.783 -7.372 57 HG2 ARG 6 2HG ARG 6 10.019 7.525 -8.704 58 HG3 ARG 6 3HG ARG 6 8.297 7.860 -8.895 59 HD2 ARG 6 2HD ARG 6 9.062 9.763 -7.820 60 HD3 ARG 6 3HD ARG 6 8.460 8.785 -6.482 61 HE ARG 6 HE ARG 6 11.145 8.170 -6.777 62 HH11 ARG 6 1HH1 ARG 6 9.208 10.961 -6.014 63 HH12 ARG 6 2HH1 ARG 6 10.425 11.697 -5.025 64 HH21 ARG 6 1HH2 ARG 6 12.756 9.130 -5.478 65 HH22 ARG 6 2HH2 ARG 6 12.443 10.656 -4.722 66 H LYS 7 H LYS 7 9.905 5.422 -9.129 67 HA LYS 7 HA LYS 7 8.832 4.622 -11.749 68 HB2 LYS 7 2HB LYS 7 11.120 6.555 -11.352 69 HB3 LYS 7 3HB LYS 7 10.409 6.064 -12.884 70 HG2 LYS 7 2HG LYS 7 8.465 7.296 -12.515 71 HG3 LYS 7 3HG LYS 7 8.774 7.438 -10.783 72 HD2 LYS 7 2HD LYS 7 10.502 8.694 -12.910 73 HD3 LYS 7 3HD LYS 7 9.182 9.533 -12.091 74 HE2 LYS 7 2HE LYS 7 11.047 8.212 -10.270 75 HE3 LYS 7 3HE LYS 7 11.796 9.463 -11.261 76 HZ1 LYS 7 3HZ LYS 7 10.766 10.140 -9.040 77 HZ2 LYS 7 1HZ LYS 7 9.273 9.977 -9.818 78 HZ3 LYS 7 2HZ LYS 7 10.409 11.090 -10.393 79 H ARG 8 H ARG 8 10.167 3.235 -9.419 80 HA ARG 8 HA ARG 8 12.644 2.308 -10.663 81 HB2 ARG 8 2HB ARG 8 11.545 2.343 -7.932 82 HB3 ARG 8 3HB ARG 8 12.410 0.871 -8.354 83 HG2 ARG 8 2HG ARG 8 13.987 2.310 -7.360 84 HG3 ARG 8 3HG ARG 8 14.317 2.340 -9.093 85 HD2 ARG 8 2HD ARG 8 13.407 4.474 -9.350 86 HD3 ARG 8 3HD ARG 8 12.529 4.382 -7.824 87 HE ARG 8 HE ARG 8 15.177 4.245 -7.132 88 HH11 ARG 8 1HH1 ARG 8 13.171 6.489 -8.882 89 HH12 ARG 8 2HH1 ARG 8 14.107 7.877 -8.435 90 HH21 ARG 8 1HH2 ARG 8 16.418 6.065 -6.537 91 HH22 ARG 8 2HH2 ARG 8 15.954 7.634 -7.102 92 H PHE 9 H PHE 9 10.430 0.384 -8.708 93 HA PHE 9 HA PHE 9 10.332 -1.582 -10.894 94 HB2 PHE 9 2HB PHE 9 9.863 -2.025 -7.938 95 HB3 PHE 9 3HB PHE 9 9.920 -3.270 -9.182 96 HD1 PHE 9 HD1 PHE 9 11.921 -0.793 -7.328 97 HD2 PHE 9 HD2 PHE 9 11.980 -4.137 -9.961 98 HE1 PHE 9 HE1 PHE 9 14.346 -1.022 -6.977 99 HE2 PHE 9 HE2 PHE 9 14.405 -4.372 -9.614 100 HZ PHE 9 HZ PHE 9 15.591 -2.814 -8.120 101 H ILE 10 H ILE 10 8.603 0.268 -11.446 102 HA ILE 10 HA ILE 10 6.112 0.271 -10.180 103 HB ILE 10 HB ILE 10 6.617 0.689 -13.127 104 HG12 ILE 10 2HG1 ILE 10 6.653 2.704 -10.870 105 HG13 ILE 10 3HG1 ILE 10 8.077 2.096 -11.707 106 HG21 ILE 10 1HG2 ILE 10 4.618 2.221 -12.856 107 HG22 ILE 10 2HG2 ILE 10 4.294 0.491 -12.774 108 HG23 ILE 10 3HG2 ILE 10 4.359 1.446 -11.293 109 HD11 ILE 10 3HD1 ILE 10 6.265 3.075 -13.653 110 HD12 ILE 10 1HD1 ILE 10 6.429 4.289 -12.385 111 HD13 ILE 10 2HD1 ILE 10 7.861 3.687 -13.220 112 H PHE 11 H PHE 11 7.617 -2.202 -11.898 113 HA PHE 11 HA PHE 11 5.187 -3.431 -12.885 114 HB2 PHE 11 2HB PHE 11 7.010 -5.371 -13.206 115 HB3 PHE 11 3HB PHE 11 6.844 -4.030 -14.334 116 HD1 PHE 11 HD2 PHE 11 8.383 -2.058 -14.108 117 HD2 PHE 11 HD1 PHE 11 8.988 -5.703 -11.995 118 HE1 PHE 11 HE2 PHE 11 10.730 -1.436 -13.715 119 HE2 PHE 11 HE1 PHE 11 11.337 -5.087 -11.598 120 HZ PHE 11 HZ PHE 11 12.211 -2.952 -12.459 121 H ILE 12 H ILE 12 7.769 -4.527 -10.678 122 HA ILE 12 HA ILE 12 5.795 -5.519 -8.803 123 HB ILE 12 HB ILE 12 6.730 -7.807 -8.757 124 HG12 ILE 12 2HG1 ILE 12 8.747 -6.702 -10.332 125 HG13 ILE 12 3HG1 ILE 12 8.540 -8.405 -9.938 126 HG21 ILE 12 1HG2 ILE 12 4.668 -7.386 -9.954 127 HG22 ILE 12 2HG2 ILE 12 5.571 -6.944 -11.402 128 HG23 ILE 12 3HG2 ILE 12 5.620 -8.603 -10.805 129 HD11 ILE 12 3HD1 ILE 12 7.329 -7.051 -12.334 130 HD12 ILE 12 1HD1 ILE 12 8.835 -7.969 -12.348 131 HD13 ILE 12 2HD1 ILE 12 7.313 -8.775 -11.965 Start of MODEL 13 1 H1 TYR 1 H TYR 1 1.772 0.423 0.915 2 HA TYR 1 HA TYR 1 1.579 -0.301 -1.849 3 HB2 TYR 1 2HB TYR 1 1.811 1.683 -2.892 4 HB3 TYR 1 3HB TYR 1 1.207 2.374 -1.390 5 HD1 TYR 1 HD1 TYR 1 2.714 3.489 0.163 6 HD2 TYR 1 HD2 TYR 1 4.158 1.845 -3.486 7 HE1 TYR 1 HE1 TYR 1 4.803 4.761 0.424 8 HE2 TYR 1 HE2 TYR 1 6.251 3.111 -3.235 9 HH TYR 1 HH TYR 1 7.497 4.157 -0.865 10 H VAL 2 H VAL 2 3.780 -0.236 -2.907 11 HA VAL 2 HA VAL 2 5.651 -1.565 -1.272 12 HB VAL 2 HB VAL 2 5.398 -1.717 -3.813 13 HG11 VAL 2 1HG1 VAL 2 6.081 0.978 -3.660 14 HG12 VAL 2 2HG1 VAL 2 7.517 0.180 -4.304 15 HG13 VAL 2 3HG1 VAL 2 5.963 -0.006 -5.118 16 HG21 VAL 2 3HG2 VAL 2 7.215 -2.969 -3.562 17 HG22 VAL 2 1HG2 VAL 2 8.225 -1.526 -3.653 18 HG23 VAL 2 2HG2 VAL 2 7.628 -2.088 -2.091 19 H LEU 3 H LEU 3 8.010 -0.181 -2.493 20 HA LEU 3 HA LEU 3 8.081 2.226 -0.803 21 HB2 LEU 3 2HB LEU 3 10.210 1.678 0.054 22 HB3 LEU 3 3HB LEU 3 9.203 0.245 0.255 23 HG LEU 3 HG LEU 3 11.393 -0.446 -0.417 24 HD11 LEU 3 1HD1 LEU 3 9.797 -0.648 -2.941 25 HD12 LEU 3 2HD1 LEU 3 9.273 -1.464 -1.468 26 HD13 LEU 3 3HD1 LEU 3 10.840 -1.850 -2.180 27 HD21 LEU 3 3HD2 LEU 3 11.330 0.861 -3.055 28 HD22 LEU 3 1HD2 LEU 3 12.685 0.556 -1.967 29 HD23 LEU 3 2HD2 LEU 3 11.615 1.929 -1.679 30 H TRP 4 H TRP 4 8.924 0.632 -3.732 31 HA TRP 4 HA TRP 4 10.284 3.076 -4.661 32 HB2 TRP 4 2HB TRP 4 11.290 1.387 -6.399 33 HB3 TRP 4 3HB TRP 4 11.992 1.521 -4.789 34 HD1 TRP 4 HD1 TRP 4 12.692 -0.828 -4.066 35 HE1 TRP 4 HE1 TRP 4 11.621 -3.168 -4.103 36 HE3 TRP 4 HE3 TRP 4 8.377 0.294 -6.566 37 HZ2 TRP 4 HZ2 TRP 4 9.260 -4.378 -5.066 38 HZ3 TRP 4 HZ3 TRP 4 6.765 -1.512 -7.006 39 HH2 TRP 4 HH2 TRP 4 7.199 -3.799 -6.271 40 H LYS 5 H LYS 5 7.448 2.551 -4.707 41 HA LYS 5 HA LYS 5 6.623 1.701 -7.286 42 HB2 LYS 5 2HB LYS 5 5.163 1.755 -5.257 43 HB3 LYS 5 3HB LYS 5 5.144 3.510 -5.369 44 HG2 LYS 5 2HG LYS 5 3.470 3.432 -6.810 45 HG3 LYS 5 3HG LYS 5 4.413 2.411 -7.898 46 HD2 LYS 5 2HD LYS 5 3.746 0.475 -6.366 47 HD3 LYS 5 3HD LYS 5 2.549 1.582 -5.690 48 HE2 LYS 5 2HE LYS 5 1.189 0.970 -7.340 49 HE3 LYS 5 3HE LYS 5 2.262 1.826 -8.446 50 HZ1 LYS 5 3HZ LYS 5 2.293 -0.222 -9.390 51 HZ2 LYS 5 1HZ LYS 5 2.023 -1.041 -7.935 52 HZ3 LYS 5 2HZ LYS 5 3.563 -0.443 -8.295 53 H ARG 6 H ARG 6 8.426 4.293 -6.490 54 HA ARG 6 HA ARG 6 7.233 6.440 -7.860 55 HB2 ARG 6 2HB ARG 6 9.093 6.749 -6.304 56 HB3 ARG 6 3HB ARG 6 10.160 5.855 -7.379 57 HG2 ARG 6 2HG ARG 6 10.399 8.341 -7.461 58 HG3 ARG 6 3HG ARG 6 10.087 7.569 -9.017 59 HD2 ARG 6 2HD ARG 6 8.782 9.680 -8.544 60 HD3 ARG 6 3HD ARG 6 7.832 8.273 -9.021 61 HE ARG 6 HE ARG 6 6.807 8.337 -6.984 62 HH11 ARG 6 1HH1 ARG 6 9.770 10.154 -6.803 63 HH12 ARG 6 2HH1 ARG 6 9.467 10.739 -5.200 64 HH21 ARG 6 1HH2 ARG 6 6.396 9.100 -4.874 65 HH22 ARG 6 2HH2 ARG 6 7.547 10.138 -4.104 66 H LYS 7 H LYS 7 10.327 5.467 -9.096 67 HA LYS 7 HA LYS 7 9.116 4.803 -11.693 68 HB2 LYS 7 2HB LYS 7 11.529 6.583 -11.298 69 HB3 LYS 7 3HB LYS 7 10.827 6.114 -12.841 70 HG2 LYS 7 2HG LYS 7 8.949 7.454 -12.534 71 HG3 LYS 7 3HG LYS 7 9.211 7.582 -10.793 72 HD2 LYS 7 2HD LYS 7 11.070 8.743 -12.864 73 HD3 LYS 7 3HD LYS 7 9.768 9.650 -12.091 74 HE2 LYS 7 2HE LYS 7 11.523 8.235 -10.222 75 HE3 LYS 7 3HE LYS 7 12.335 9.478 -11.173 76 HZ1 LYS 7 3HZ LYS 7 11.328 11.084 -10.033 77 HZ2 LYS 7 1HZ LYS 7 10.889 9.896 -8.911 78 HZ3 LYS 7 2HZ LYS 7 9.809 10.345 -10.133 79 H ARG 8 H ARG 8 10.406 3.277 -9.426 80 HA ARG 8 HA ARG 8 12.764 2.180 -10.761 81 HB2 ARG 8 2HB ARG 8 11.721 2.193 -7.991 82 HB3 ARG 8 3HB ARG 8 12.560 0.730 -8.489 83 HG2 ARG 8 2HG ARG 8 14.160 2.139 -7.465 84 HG3 ARG 8 3HG ARG 8 14.474 2.181 -9.201 85 HD2 ARG 8 2HD ARG 8 13.671 4.339 -9.426 86 HD3 ARG 8 3HD ARG 8 12.695 4.236 -7.961 87 HE ARG 8 HE ARG 8 15.465 4.058 -7.363 88 HH11 ARG 8 1HH1 ARG 8 12.958 6.311 -8.231 89 HH12 ARG 8 2HH1 ARG 8 13.729 7.663 -7.470 90 HH21 ARG 8 1HH2 ARG 8 16.490 5.830 -6.357 91 HH22 ARG 8 2HH2 ARG 8 15.739 7.388 -6.405 92 H PHE 9 H PHE 9 10.487 0.392 -8.754 93 HA PHE 9 HA PHE 9 10.158 -1.521 -10.964 94 HB2 PHE 9 2HB PHE 9 9.740 -1.982 -8.004 95 HB3 PHE 9 3HB PHE 9 9.687 -3.203 -9.271 96 HD1 PHE 9 HD2 PHE 9 11.885 -0.911 -7.406 97 HD2 PHE 9 HD1 PHE 9 11.670 -4.180 -10.125 98 HE1 PHE 9 HE2 PHE 9 14.296 -1.307 -7.117 99 HE2 PHE 9 HE1 PHE 9 14.081 -4.581 -9.838 100 HZ PHE 9 HZ PHE 9 15.397 -3.143 -8.334 101 H ILE 10 H ILE 10 8.560 0.469 -11.428 102 HA ILE 10 HA ILE 10 6.121 0.644 -10.078 103 HB ILE 10 HB ILE 10 6.559 1.064 -13.036 104 HG12 ILE 10 2HG1 ILE 10 6.819 3.039 -10.757 105 HG13 ILE 10 3HG1 ILE 10 8.166 2.336 -11.646 106 HG21 ILE 10 1HG2 ILE 10 4.239 1.033 -12.603 107 HG22 ILE 10 2HG2 ILE 10 4.427 1.967 -11.120 108 HG23 ILE 10 3HG2 ILE 10 4.691 2.735 -12.685 109 HD11 ILE 10 3HD1 ILE 10 8.027 3.958 -13.133 110 HD12 ILE 10 1HD1 ILE 10 6.376 3.477 -13.523 111 HD13 ILE 10 2HD1 ILE 10 6.673 4.658 -12.246 112 H PHE 11 H PHE 11 7.369 -1.907 -11.896 113 HA PHE 11 HA PHE 11 4.822 -2.932 -12.809 114 HB2 PHE 11 2HB PHE 11 6.475 -5.005 -13.208 115 HB3 PHE 11 3HB PHE 11 6.382 -3.639 -14.315 116 HD1 PHE 11 HD2 PHE 11 8.082 -1.807 -14.129 117 HD2 PHE 11 HD1 PHE 11 8.452 -5.500 -12.047 118 HE1 PHE 11 HE2 PHE 11 10.482 -1.377 -13.801 119 HE2 PHE 11 HE1 PHE 11 10.853 -5.076 -11.715 120 HZ PHE 11 HZ PHE 11 11.872 -3.013 -12.594 121 H ILE 12 H ILE 12 7.374 -4.259 -10.696 122 HA ILE 12 HA ILE 12 5.386 -5.115 -8.771 123 HB ILE 12 HB ILE 12 6.130 -7.471 -8.780 124 HG12 ILE 12 2HG1 ILE 12 8.189 -6.513 -10.394 125 HG13 ILE 12 3HG1 ILE 12 7.852 -8.200 -10.018 126 HG21 ILE 12 1HG2 ILE 12 4.078 -6.868 -9.916 127 HG22 ILE 12 2HG2 ILE 12 4.976 -6.481 -11.383 128 HG23 ILE 12 3HG2 ILE 12 4.905 -8.146 -10.806 129 HD11 ILE 12 3HD1 ILE 12 6.696 -6.713 -12.362 130 HD12 ILE 12 1HD1 ILE 12 8.120 -7.750 -12.429 131 HD13 ILE 12 2HD1 ILE 12 6.548 -8.436 -12.016 Start of MODEL 14 1 H1 TYR 1 H TYR 1 1.524 -0.139 0.612 2 HA TYR 1 HA TYR 1 1.484 -0.903 -2.137 3 HB2 TYR 1 2HB TYR 1 1.642 1.067 -3.229 4 HB3 TYR 1 3HB TYR 1 0.889 1.737 -1.786 5 HD1 TYR 1 HD2 TYR 1 4.011 1.395 -3.668 6 HD2 TYR 1 HD1 TYR 1 2.185 3.029 -0.190 7 HE1 TYR 1 HE2 TYR 1 5.972 2.840 -3.325 8 HE2 TYR 1 HE1 TYR 1 4.140 4.480 0.162 9 HH TYR 1 HH TYR 1 6.716 4.304 -0.555 10 H VAL 2 H VAL 2 3.719 -0.678 -3.121 11 HA VAL 2 HA VAL 2 5.616 -1.850 -1.401 12 HB VAL 2 HB VAL 2 5.479 -2.028 -3.951 13 HG11 VAL 2 1HG1 VAL 2 5.931 -0.263 -5.222 14 HG12 VAL 2 2HG1 VAL 2 6.010 0.719 -3.757 15 HG13 VAL 2 3HG1 VAL 2 7.476 -0.017 -4.408 16 HG21 VAL 2 3HG2 VAL 2 8.276 -1.636 -3.672 17 HG22 VAL 2 1HG2 VAL 2 7.653 -2.236 -2.135 18 HG23 VAL 2 2HG2 VAL 2 7.369 -3.147 -3.618 19 H LEU 3 H LEU 3 7.912 -0.296 -2.536 20 HA LEU 3 HA LEU 3 7.730 2.126 -0.880 21 HB2 LEU 3 2HB LEU 3 9.839 1.739 0.106 22 HB3 LEU 3 3HB LEU 3 8.921 0.245 0.279 23 HG LEU 3 HG LEU 3 11.183 -0.312 -0.255 24 HD11 LEU 3 1HD1 LEU 3 9.761 -0.648 -2.867 25 HD12 LEU 3 2HD1 LEU 3 9.200 -1.477 -1.416 26 HD13 LEU 3 3HD1 LEU 3 10.829 -1.770 -2.025 27 HD21 LEU 3 3HD2 LEU 3 12.499 0.753 -1.743 28 HD22 LEU 3 1HD2 LEU 3 11.328 2.057 -1.538 29 HD23 LEU 3 2HD2 LEU 3 11.194 0.959 -2.912 30 H TRP 4 H TRP 4 8.837 0.548 -3.727 31 HA TRP 4 HA TRP 4 10.066 3.069 -4.633 32 HB2 TRP 4 2HB TRP 4 11.325 1.442 -6.252 33 HB3 TRP 4 3HB TRP 4 11.897 1.650 -4.600 34 HD1 TRP 4 HD1 TRP 4 12.747 -0.635 -3.823 35 HE1 TRP 4 HE1 TRP 4 11.860 -3.050 -3.883 36 HE3 TRP 4 HE3 TRP 4 8.497 0.129 -6.561 37 HZ2 TRP 4 HZ2 TRP 4 9.652 -4.447 -4.951 38 HZ3 TRP 4 HZ3 TRP 4 7.053 -1.800 -7.059 39 HH2 TRP 4 HH2 TRP 4 7.620 -4.040 -6.270 40 H LYS 5 H LYS 5 7.288 2.272 -4.837 41 HA LYS 5 HA LYS 5 6.727 1.328 -7.459 42 HB2 LYS 5 2HB LYS 5 5.254 1.868 -5.146 43 HB3 LYS 5 3HB LYS 5 4.629 2.993 -6.345 44 HG2 LYS 5 2HG LYS 5 3.984 1.252 -7.793 45 HG3 LYS 5 3HG LYS 5 4.922 0.056 -6.896 46 HD2 LYS 5 2HD LYS 5 3.371 -0.095 -5.209 47 HD3 LYS 5 3HD LYS 5 2.768 1.543 -5.472 48 HE2 LYS 5 2HE LYS 5 2.343 -0.208 -7.760 49 HE3 LYS 5 3HE LYS 5 1.554 -0.791 -6.296 50 HZ1 LYS 5 3HZ LYS 5 1.064 1.665 -7.818 51 HZ2 LYS 5 1HZ LYS 5 0.800 1.692 -6.147 52 HZ3 LYS 5 2HZ LYS 5 -0.041 0.593 -7.118 53 H ARG 6 H ARG 6 8.214 4.076 -6.593 54 HA ARG 6 HA ARG 6 6.882 6.103 -8.014 55 HB2 ARG 6 2HB ARG 6 8.614 6.621 -6.392 56 HB3 ARG 6 3HB ARG 6 9.816 5.783 -7.366 57 HG2 ARG 6 2HG ARG 6 10.280 7.709 -8.348 58 HG3 ARG 6 3HG ARG 6 8.664 7.692 -9.058 59 HD2 ARG 6 2HD ARG 6 8.578 9.693 -7.965 60 HD3 ARG 6 3HD ARG 6 7.998 8.632 -6.682 61 HE ARG 6 HE ARG 6 10.686 8.698 -6.300 62 HH11 ARG 6 1HH1 ARG 6 8.219 11.136 -6.602 63 HH12 ARG 6 2HH1 ARG 6 9.035 12.273 -5.580 64 HH21 ARG 6 1HH2 ARG 6 11.769 10.186 -4.953 65 HH22 ARG 6 2HH2 ARG 6 11.054 11.732 -4.644 66 H LYS 7 H LYS 7 10.107 5.364 -9.100 67 HA LYS 7 HA LYS 7 9.066 4.675 -11.764 68 HB2 LYS 7 2HB LYS 7 11.414 6.509 -11.257 69 HB3 LYS 7 3HB LYS 7 10.721 6.091 -12.818 70 HG2 LYS 7 2HG LYS 7 9.162 7.670 -12.661 71 HG3 LYS 7 3HG LYS 7 8.762 7.227 -11.000 72 HD2 LYS 7 2HD LYS 7 9.644 9.554 -11.279 73 HD3 LYS 7 3HD LYS 7 10.548 8.557 -10.137 74 HE2 LYS 7 2HE LYS 7 12.313 8.233 -11.668 75 HE3 LYS 7 3HE LYS 7 11.355 8.835 -13.020 76 HZ1 LYS 7 3HZ LYS 7 12.566 10.375 -10.805 77 HZ2 LYS 7 1HZ LYS 7 11.324 11.018 -11.758 78 HZ3 LYS 7 2HZ LYS 7 12.792 10.571 -12.470 79 H ARG 8 H ARG 8 10.367 3.235 -9.399 80 HA ARG 8 HA ARG 8 12.806 2.229 -10.646 81 HB2 ARG 8 2HB ARG 8 11.611 2.112 -7.926 82 HB3 ARG 8 3HB ARG 8 12.637 0.769 -8.412 83 HG2 ARG 8 2HG ARG 8 13.968 2.370 -7.238 84 HG3 ARG 8 3HG ARG 8 14.430 2.397 -8.941 85 HD2 ARG 8 2HD ARG 8 13.245 4.416 -9.320 86 HD3 ARG 8 3HD ARG 8 12.440 4.315 -7.755 87 HE ARG 8 HE ARG 8 15.289 4.458 -7.527 88 HH11 ARG 8 1HH1 ARG 8 12.386 6.332 -7.956 89 HH12 ARG 8 2HH1 ARG 8 13.066 7.779 -7.290 90 HH21 ARG 8 1HH2 ARG 8 16.195 6.357 -6.648 91 HH22 ARG 8 2HH2 ARG 8 15.233 7.793 -6.547 92 H PHE 9 H PHE 9 10.538 0.323 -8.745 93 HA PHE 9 HA PHE 9 10.389 -1.588 -10.976 94 HB2 PHE 9 2HB PHE 9 9.866 -2.085 -8.038 95 HB3 PHE 9 3HB PHE 9 9.924 -3.300 -9.311 96 HD1 PHE 9 HD1 PHE 9 11.911 -0.992 -7.265 97 HD2 PHE 9 HD2 PHE 9 12.007 -4.107 -10.164 98 HE1 PHE 9 HE1 PHE 9 14.323 -1.277 -6.873 99 HE2 PHE 9 HE2 PHE 9 14.419 -4.398 -9.776 100 HZ PHE 9 HZ PHE 9 15.580 -2.983 -8.128 101 H ILE 10 H ILE 10 8.723 0.364 -11.461 102 HA ILE 10 HA ILE 10 6.232 0.442 -10.239 103 HB ILE 10 HB ILE 10 6.812 0.817 -13.180 104 HG12 ILE 10 2HG1 ILE 10 6.763 2.823 -10.914 105 HG13 ILE 10 3HG1 ILE 10 8.205 2.251 -11.746 106 HG21 ILE 10 1HG2 ILE 10 4.522 1.835 -11.503 107 HG22 ILE 10 2HG2 ILE 10 4.788 2.162 -13.214 108 HG23 ILE 10 3HG2 ILE 10 4.429 0.522 -12.676 109 HD11 ILE 10 3HD1 ILE 10 6.406 3.224 -13.701 110 HD12 ILE 10 1HD1 ILE 10 6.516 4.421 -12.411 111 HD13 ILE 10 2HD1 ILE 10 7.978 3.869 -13.228 112 H PHE 11 H PHE 11 7.324 -1.590 -12.941 113 HA PHE 11 HA PHE 11 5.084 -2.865 -13.725 114 HB2 PHE 11 2HB PHE 11 6.726 -5.016 -13.602 115 HB3 PHE 11 3HB PHE 11 6.833 -3.776 -14.847 116 HD1 PHE 11 HD2 PHE 11 8.443 -1.838 -14.449 117 HD2 PHE 11 HD1 PHE 11 8.529 -5.454 -12.206 118 HE1 PHE 11 HE2 PHE 11 10.759 -1.359 -13.772 119 HE2 PHE 11 HE1 PHE 11 10.846 -4.980 -11.524 120 HZ PHE 11 HZ PHE 11 11.964 -2.931 -12.308 121 H ILE 12 H ILE 12 6.868 -3.529 -10.747 122 HA ILE 12 HA ILE 12 4.502 -4.531 -9.474 123 HB ILE 12 HB ILE 12 5.771 -6.715 -8.825 124 HG12 ILE 12 2HG1 ILE 12 7.133 -7.616 -10.677 125 HG13 ILE 12 3HG1 ILE 12 6.997 -6.075 -11.518 126 HG21 ILE 12 1HG2 ILE 12 3.665 -6.233 -10.358 127 HG22 ILE 12 2HG2 ILE 12 4.749 -6.841 -11.608 128 HG23 ILE 12 3HG2 ILE 12 4.361 -7.847 -10.212 129 HD11 ILE 12 3HD1 ILE 12 8.425 -5.008 -10.068 130 HD12 ILE 12 1HD1 ILE 12 8.132 -6.158 -8.764 131 HD13 ILE 12 2HD1 ILE 12 9.124 -6.625 -10.146 Start of MODEL 15 1 H1 TYR 1 H TYR 1 1.873 -1.443 0.522 2 HA TYR 1 HA TYR 1 2.090 -0.239 -1.905 3 HB2 TYR 1 2HB TYR 1 1.196 1.813 -0.890 4 HB3 TYR 1 3HB TYR 1 2.520 1.822 0.269 5 HD1 TYR 1 HD1 TYR 1 4.932 1.787 -0.829 6 HD2 TYR 1 HD2 TYR 1 1.396 3.109 -2.791 7 HE1 TYR 1 HE1 TYR 1 6.299 3.100 -2.396 8 HE2 TYR 1 HE2 TYR 1 2.753 4.424 -4.365 9 HH TYR 1 HH TYR 1 5.345 5.503 -4.101 10 H VAL 2 H VAL 2 4.138 -0.420 -2.675 11 HA VAL 2 HA VAL 2 6.058 -1.789 -1.105 12 HB VAL 2 HB VAL 2 5.793 -1.948 -3.616 13 HG11 VAL 2 1HG1 VAL 2 7.709 0.074 -4.260 14 HG12 VAL 2 2HG1 VAL 2 6.081 -0.159 -4.899 15 HG13 VAL 2 3HG1 VAL 2 6.329 0.813 -3.448 16 HG21 VAL 2 3HG2 VAL 2 8.588 -1.528 -3.587 17 HG22 VAL 2 1HG2 VAL 2 8.123 -2.087 -1.980 18 HG23 VAL 2 2HG2 VAL 2 7.711 -3.046 -3.401 19 H LEU 3 H LEU 3 8.264 -0.162 -2.502 20 HA LEU 3 HA LEU 3 8.331 2.166 -0.722 21 HB2 LEU 3 2HB LEU 3 10.455 1.669 0.145 22 HB3 LEU 3 3HB LEU 3 9.517 0.185 0.298 23 HG LEU 3 HG LEU 3 11.755 -0.362 -0.376 24 HD11 LEU 3 1HD1 LEU 3 10.120 -0.624 -2.876 25 HD12 LEU 3 2HD1 LEU 3 9.721 -1.519 -1.410 26 HD13 LEU 3 3HD1 LEU 3 11.285 -1.755 -2.188 27 HD21 LEU 3 3HD2 LEU 3 12.977 0.733 -1.919 28 HD22 LEU 3 1HD2 LEU 3 11.826 2.035 -1.616 29 HD23 LEU 3 2HD2 LEU 3 11.601 0.965 -3.000 30 H TRP 4 H TRP 4 9.157 0.617 -3.672 31 HA TRP 4 HA TRP 4 10.413 3.110 -4.614 32 HB2 TRP 4 2HB TRP 4 11.561 1.486 -6.310 33 HB3 TRP 4 3HB TRP 4 12.216 1.651 -4.683 34 HD1 TRP 4 HD1 TRP 4 13.083 -0.674 -4.045 35 HE1 TRP 4 HE1 TRP 4 12.134 -3.066 -4.085 36 HE3 TRP 4 HE3 TRP 4 8.655 0.250 -6.427 37 HZ2 TRP 4 HZ2 TRP 4 9.815 -4.387 -5.005 38 HZ3 TRP 4 HZ3 TRP 4 7.128 -1.633 -6.850 39 HH2 TRP 4 HH2 TRP 4 7.698 -3.902 -6.153 40 H LYS 5 H LYS 5 7.611 2.333 -4.671 41 HA LYS 5 HA LYS 5 6.905 1.440 -7.277 42 HB2 LYS 5 2HB LYS 5 5.562 1.942 -4.877 43 HB3 LYS 5 3HB LYS 5 4.876 3.088 -6.022 44 HG2 LYS 5 2HG LYS 5 5.109 0.486 -7.222 45 HG3 LYS 5 3HG LYS 5 4.213 0.397 -5.704 46 HD2 LYS 5 2HD LYS 5 2.768 2.246 -6.502 47 HD3 LYS 5 3HD LYS 5 3.622 2.207 -8.046 48 HE2 LYS 5 2HE LYS 5 2.836 -0.441 -7.472 49 HE3 LYS 5 3HE LYS 5 1.442 0.588 -7.143 50 HZ1 LYS 5 3HZ LYS 5 2.968 0.393 -9.679 51 HZ2 LYS 5 1HZ LYS 5 1.799 1.580 -9.381 52 HZ3 LYS 5 2HZ LYS 5 1.358 -0.053 -9.413 53 H ARG 6 H ARG 6 8.439 4.173 -6.428 54 HA ARG 6 HA ARG 6 7.042 6.227 -7.742 55 HB2 ARG 6 2HB ARG 6 8.862 6.699 -6.196 56 HB3 ARG 6 3HB ARG 6 10.008 5.898 -7.263 57 HG2 ARG 6 2HG ARG 6 10.056 8.388 -7.349 58 HG3 ARG 6 3HG ARG 6 9.791 7.602 -8.907 59 HD2 ARG 6 2HD ARG 6 7.765 8.523 -9.147 60 HD3 ARG 6 3HD ARG 6 7.319 8.185 -7.475 61 HE ARG 6 HE ARG 6 8.218 10.661 -8.516 62 HH11 ARG 6 1HH1 ARG 6 8.428 8.620 -5.704 63 HH12 ARG 6 2HH1 ARG 6 8.708 9.934 -4.610 64 HH21 ARG 6 1HH2 ARG 6 8.587 12.400 -7.087 65 HH22 ARG 6 2HH2 ARG 6 8.798 12.084 -5.398 66 H LYS 7 H LYS 7 10.207 5.475 -8.999 67 HA LYS 7 HA LYS 7 9.031 4.852 -11.622 68 HB2 LYS 7 2HB LYS 7 11.346 6.732 -11.120 69 HB3 LYS 7 3HB LYS 7 10.748 6.248 -12.701 70 HG2 LYS 7 2HG LYS 7 8.768 7.460 -12.455 71 HG3 LYS 7 3HG LYS 7 8.967 7.602 -10.707 72 HD2 LYS 7 2HD LYS 7 10.815 8.872 -12.723 73 HD3 LYS 7 3HD LYS 7 9.442 9.701 -11.986 74 HE2 LYS 7 2HE LYS 7 11.210 8.389 -10.061 75 HE3 LYS 7 3HE LYS 7 11.996 9.659 -10.997 76 HZ1 LYS 7 3HZ LYS 7 9.388 10.374 -9.999 77 HZ2 LYS 7 1HZ LYS 7 10.840 11.242 -9.955 78 HZ3 LYS 7 2HZ LYS 7 10.521 10.066 -8.782 79 H ARG 8 H ARG 8 10.406 3.331 -9.376 80 HA ARG 8 HA ARG 8 12.784 2.347 -10.761 81 HB2 ARG 8 2HB ARG 8 11.748 2.208 -7.979 82 HB3 ARG 8 3HB ARG 8 12.720 0.853 -8.539 83 HG2 ARG 8 2HG ARG 8 14.171 2.383 -7.448 84 HG3 ARG 8 3HG ARG 8 14.492 2.489 -9.179 85 HD2 ARG 8 2HD ARG 8 13.538 4.576 -9.365 86 HD3 ARG 8 3HD ARG 8 12.507 4.345 -7.953 87 HE ARG 8 HE ARG 8 15.186 5.380 -7.992 88 HH11 ARG 8 1HH1 ARG 8 12.770 3.775 -6.068 89 HH12 ARG 8 2HH1 ARG 8 13.435 4.302 -4.558 90 HH21 ARG 8 1HH2 ARG 8 16.072 6.080 -6.010 91 HH22 ARG 8 2HH2 ARG 8 15.313 5.614 -4.526 92 H PHE 9 H PHE 9 10.578 0.447 -8.772 93 HA PHE 9 HA PHE 9 10.334 -1.458 -10.996 94 HB2 PHE 9 2HB PHE 9 9.964 -1.881 -8.023 95 HB3 PHE 9 3HB PHE 9 9.773 -3.126 -9.254 96 HD1 PHE 9 HD1 PHE 9 12.190 -0.922 -7.566 97 HD2 PHE 9 HD2 PHE 9 11.653 -4.211 -10.214 98 HE1 PHE 9 HE1 PHE 9 14.591 -1.436 -7.409 99 HE2 PHE 9 HE2 PHE 9 14.053 -4.731 -10.061 100 HZ PHE 9 HZ PHE 9 15.525 -3.343 -8.656 101 H ILE 10 H ILE 10 8.702 0.653 -11.295 102 HA ILE 10 HA ILE 10 6.246 0.743 -10.075 103 HB ILE 10 HB ILE 10 6.907 1.164 -12.988 104 HG12 ILE 10 2HG1 ILE 10 6.409 3.131 -10.743 105 HG13 ILE 10 3HG1 ILE 10 7.998 2.673 -11.345 106 HG21 ILE 10 1HG2 ILE 10 4.335 1.096 -11.637 107 HG22 ILE 10 2HG2 ILE 10 4.641 2.634 -12.443 108 HG23 ILE 10 3HG2 ILE 10 4.708 1.129 -13.360 109 HD11 ILE 10 3HD1 ILE 10 6.488 4.797 -12.199 110 HD12 ILE 10 1HD1 ILE 10 7.865 4.092 -13.047 111 HD13 ILE 10 2HD1 ILE 10 6.224 3.585 -13.453 112 H PHE 11 H PHE 11 7.177 -1.299 -12.835 113 HA PHE 11 HA PHE 11 4.807 -2.529 -13.408 114 HB2 PHE 11 2HB PHE 11 6.310 -4.610 -13.867 115 HB3 PHE 11 3HB PHE 11 6.561 -3.141 -14.805 116 HD1 PHE 11 HD2 PHE 11 8.496 -1.703 -14.365 117 HD2 PHE 11 HD1 PHE 11 7.955 -5.405 -12.335 118 HE1 PHE 11 HE2 PHE 11 10.857 -1.665 -13.673 119 HE2 PHE 11 HE1 PHE 11 10.315 -5.372 -11.640 120 HZ PHE 11 HZ PHE 11 11.770 -3.501 -12.310 121 H ILE 12 H ILE 12 7.129 -3.510 -10.902 122 HA ILE 12 HA ILE 12 4.931 -4.814 -9.470 123 HB ILE 12 HB ILE 12 7.497 -6.114 -10.315 124 HG12 ILE 12 2HG1 ILE 12 5.630 -8.034 -10.386 125 HG13 ILE 12 3HG1 ILE 12 4.576 -6.633 -10.537 126 HG21 ILE 12 1HG2 ILE 12 7.652 -6.470 -8.011 127 HG22 ILE 12 2HG2 ILE 12 5.910 -6.666 -7.831 128 HG23 ILE 12 3HG2 ILE 12 6.862 -7.925 -8.618 129 HD11 ILE 12 3HD1 ILE 12 5.061 -7.324 -12.725 130 HD12 ILE 12 1HD1 ILE 12 6.058 -5.897 -12.446 131 HD13 ILE 12 2HD1 ILE 12 6.779 -7.505 -12.373