*HEADER VIRAL PROTEIN 10-APR-08 SMS20019 *TITLE NMR STRUCTURE OF A V3 (MN ISOLATE) PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ENVELOPE GLYCOPROTEIN GP160; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: PND DOMAIN, UNP RESIDUES 309-321; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: V3 (MN ISOLATE) PEPTIDE *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; *SOURCE 4 ORGANISM_COMMON: HIV; *SOURCE 5 ORGANISM_TAXID: 11676; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING F-MOC/TBU CHEMISTRY *KEYWDS U-SHAPE LIKE PEPTIDE, GPGR TURN, VIRAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 21 *AUTHOR P.A.GALANAKIS, N.G.KANDIAS, A.RIZOS, D.MORIKIS, E.KRAMBOVITIS, *AUTHOR 2 G.A.SPYROULIAS 101 ARG+ HA 101 ARG+ QD 5.60 101 ARG+ HA 102 LYS+ QB 5.48 101 ARG+ HA 102 LYS+ QG 4.90 102 LYS+ HA 102 LYS+ QG 3.90 102 LYS+ HA 102 LYS+ QD 5.00 102 LYS+ HA 102 LYS+ QE 5.80 102 LYS+ HA 103 ARG+ HN 3.10 102 LYS+ QB 102 LYS+ QE 5.08 102 LYS+ QB 103 ARG+ HN 4.28 102 LYS+ QG 103 ARG+ HN 4.90 102 LYS+ QD 103 ARG+ HN 5.20 103 ARG+ HN 103 ARG+ QB 3.63 103 ARG+ HN 103 ARG+ QG 5.40 103 ARG+ HN 103 ARG+ QD 6.50 103 ARG+ HN 103 ARG+ HE 8.00 103 ARG+ HN 104 ILE HN 5.40 103 ARG+ HA 103 ARG+ QG 3.90 103 ARG+ HA 103 ARG+ QD 4.70 103 ARG+ HA 103 ARG+ HE 8.00 103 ARG+ HA 104 ILE HN 2.90 103 ARG+ HA 104 ILE QD1 3.00 103 ARG+ HB2 103 ARG+ QD 3.90 103 ARG+ HB2 104 ILE HN 4.60 103 ARG+ HB3 103 ARG+ QD 3.90 103 ARG+ HB3 104 ILE HN 4.60 103 ARG+ QB 103 ARG+ HE 6.98 103 ARG+ QB 104 ILE HN 3.95 103 ARG+ QB 112 PHE CG 7.08 103 ARG+ QB 113 TYR CG 7.18 103 ARG+ QG 104 ILE HN 5.30 103 ARG+ QD 104 ILE HN 6.10 103 ARG+ QD 113 TYR CG 8.00 103 ARG+ QD 113 TYR CZ 8.00 104 ILE HN 104 ILE HB 3.20 104 ILE HN 104 ILE QG1 4.30 104 ILE HN 104 ILE QD1 4.90 104 ILE HN 105 HIS HD2 3.80 104 ILE HA 104 ILE QD1 4.00 104 ILE HA 105 HIS HN 3.50 104 ILE HA 105 HIS HB2 5.40 104 ILE HA 105 HIS HB3 5.40 104 ILE HA 105 HIS QB 5.13 104 ILE HB 104 ILE QD1 3.30 104 ILE HB 105 HIS HN 3.70 104 ILE HB 112 PHE CG 6.60 104 ILE QG2 104 ILE QD1 4.50 104 ILE QG1 105 HIS HD2 5.70 104 ILE QD1 112 PHE CG 5.20 105 HIS HN 105 HIS HB2 3.90 105 HIS HN 105 HIS HB3 3.90 105 HIS HN 105 HIS HD2 4.10 105 HIS HN 106 ILE HN 4.20 105 HIS HA 105 HIS HD2 3.70 105 HIS HA 106 ILE HN 2.90 105 HIS HA 106 ILE HB 4.90 105 HIS HA 106 ILE QG1 4.78 105 HIS HA 106 ILE QD1 3.10 105 HIS HB2 105 HIS HD2 4.00 105 HIS HB3 105 HIS HD2 4.00 105 HIS QB 106 ILE HN 4.98 105 HIS QB 106 ILE QD1 3.88 105 HIS HD2 111 ALA QB 3.70 105 HIS HE1 110 ARG+ HA 4.10 105 HIS HE1 110 ARG+ QB 4.88 106 ILE HN 106 ILE HB 3.30 106 ILE HN 106 ILE HG12 4.00 106 ILE HN 106 ILE HG13 4.00 106 ILE HN 106 ILE QG1 3.51 106 ILE HN 106 ILE QD1 5.10 106 ILE HN 107 GLY HN 5.10 106 ILE HA 106 ILE HG12 3.50 106 ILE HA 106 ILE HG13 3.50 106 ILE HA 106 ILE QG1 3.24 106 ILE HA 106 ILE QD1 4.70 106 ILE HA 107 GLY HN 3.60 106 ILE QG2 107 GLY HN 3.60 106 ILE QG2 109 GLY QA 5.50 106 ILE QG1 107 GLY HN 4.38 106 ILE QD1 109 GLY QA 4.90 107 GLY HN 108 PRO HD2 3.90 107 GLY HN 108 PRO HD3 3.90 107 GLY QA 108 PRO HB2 6.20 107 GLY QA 108 PRO HB3 6.20 107 GLY QA 108 PRO QB 5.75 107 GLY QA 108 PRO HD2 3.50 107 GLY QA 108 PRO HD3 3.50 108 PRO HA 109 GLY HN 3.50 108 PRO HA 109 GLY QA 5.90 108 PRO HB2 109 GLY QA 8.20 108 PRO HB3 109 GLY QA 8.20 108 PRO QB 109 GLY QA 7.57 108 PRO QG 109 GLY QA 7.20 108 PRO HD2 109 GLY HN 5.40 108 PRO HD3 109 GLY HN 5.40 108 PRO QD 109 GLY HN 5.23 109 GLY HN 110 ARG+ HN 4.80 109 GLY QA 110 ARG+ HA 6.50 109 GLY QA 110 ARG+ HB2 6.90 109 GLY QA 110 ARG+ HB3 6.90 109 GLY QA 110 ARG+ QB 6.18 109 GLY QA 110 ARG+ QG 6.60 109 GLY QA 110 ARG+ QD 8.40 109 GLY QA 110 ARG+ HE 6.10 110 ARG+ HN 110 ARG+ HB2 3.90 110 ARG+ HN 110 ARG+ HB3 3.90 110 ARG+ HN 110 ARG+ QB 3.60 110 ARG+ HN 110 ARG+ QG 4.50 110 ARG+ HN 110 ARG+ QD 4.90 110 ARG+ HN 111 ALA HN 4.10 110 ARG+ HA 110 ARG+ QG 3.80 110 ARG+ HA 110 ARG+ QD 4.40 110 ARG+ HB2 111 ALA HN 4.10 110 ARG+ HB3 111 ALA HN 4.10 110 ARG+ QB 110 ARG+ HE 8.88 110 ARG+ QG 111 ALA HN 5.00 110 ARG+ QD 111 ALA HN 5.10 110 ARG+ QD 111 ALA QB 5.40 110 ARG+ HE 111 ALA HN 4.80 110 ARG+ HE 111 ALA QB 3.10 111 ALA HN 111 ALA HA 2.90 111 ALA HN 111 ALA QB 3.60 111 ALA HN 112 PHE HN 4.20 111 ALA HA 112 PHE HN 3.20 111 ALA QB 112 PHE HN 4.00 111 ALA QB 112 PHE HA 5.20 111 ALA QB 112 PHE CZ 6.80 111 ALA QB 113 TYR HN 4.30 111 ALA QB 113 TYR CG 5.60 111 ALA QB 113 TYR CZ 5.10 112 PHE HN 112 PHE HB2 3.80 112 PHE HN 112 PHE HB3 3.80 112 PHE HN 112 PHE QB 3.50 112 PHE HN 112 PHE CZ 6.60 112 PHE HN 113 TYR HN 3.80 112 PHE HN 113 TYR CG 8.30 112 PHE HA 113 TYR HN 3.20 112 PHE HA 113 TYR CG 6.40 112 PHE HB2 113 TYR HN 4.40 112 PHE HB3 113 TYR HN 4.40 112 PHE QB 113 TYR HN 4.06 112 PHE CG 113 TYR HN 6.50 112 PHE CG 113 TYR HA 6.60 112 PHE CZ 113 TYR HA 8.00 113 TYR HN 113 TYR HB2 4.00 113 TYR HN 113 TYR HB3 4.00 113 TYR HN 113 TYR QB 3.70 113 TYR HN 113 TYR CZ 6.20 113 TYR HA 113 TYR CZ 5.20 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 H1 ARG 1 -5.404 -9.338 9.112 2 H2 ARG 1 H2 ARG 1 -4.312 -9.407 10.355 3 H3 ARG 1 H3 ARG 1 -5.143 -8.013 10.036 4 HA ARG 1 HA ARG 1 -2.874 -7.880 9.314 5 HB2 ARG 1 2HB ARG 1 -3.092 -10.453 8.548 6 HB3 ARG 1 3HB ARG 1 -3.430 -9.694 6.985 7 HG2 ARG 1 2HG ARG 1 -1.294 -8.307 7.329 8 HG3 ARG 1 3HG ARG 1 -1.061 -9.184 8.839 9 HD2 ARG 1 2HD ARG 1 -1.305 -11.286 7.121 10 HD3 ARG 1 3HD ARG 1 -0.636 -10.079 6.020 11 HE ARG 1 HE ARG 1 1.251 -9.786 7.490 12 HH11 ARG 1 2HH2 ARG 1 -0.495 -12.818 7.938 13 HH12 ARG 1 1HH2 ARG 1 0.468 -13.371 9.256 14 HH21 ARG 1 1HH1 ARG 1 2.551 -10.491 9.290 15 HH22 ARG 1 2HH1 ARG 1 2.282 -12.041 9.989 16 H LYS 2 H LYS 2 -2.844 -7.620 6.306 17 HA LYS 2 HA LYS 2 -5.021 -6.282 5.275 18 HB2 LYS 2 2HB LYS 2 -4.111 -3.882 5.483 19 HB3 LYS 2 3HB LYS 2 -5.033 -4.570 6.778 20 HG2 LYS 2 2HG LYS 2 -2.574 -5.166 7.772 21 HG3 LYS 2 3HG LYS 2 -2.105 -3.873 6.671 22 HD2 LYS 2 2HD LYS 2 -2.562 -2.959 8.872 23 HD3 LYS 2 3HD LYS 2 -3.835 -2.408 7.760 24 HE2 LYS 2 2HE LYS 2 -5.365 -4.162 8.625 25 HE3 LYS 2 3HE LYS 2 -4.082 -4.806 9.644 26 HZ1 LYS 2 3HZ LYS 2 -4.105 -2.751 10.884 27 HZ2 LYS 2 1HZ LYS 2 -5.621 -3.387 10.844 28 HZ3 LYS 2 2HZ LYS 2 -5.247 -2.103 9.891 29 H ARG 3 H ARG 3 -3.934 -4.559 3.533 30 HA ARG 3 HA ARG 3 -2.208 -6.325 1.954 31 HB2 ARG 3 2HB ARG 3 -3.479 -3.587 1.436 32 HB3 ARG 3 3HB ARG 3 -2.443 -4.414 0.283 33 HG2 ARG 3 2HG ARG 3 -4.678 -4.827 -0.388 34 HG3 ARG 3 3HG ARG 3 -3.951 -6.331 0.166 35 HD2 ARG 3 2HD ARG 3 -6.243 -6.138 0.920 36 HD3 ARG 3 3HD ARG 3 -5.151 -6.163 2.290 37 HE ARG 3 HE ARG 3 -5.728 -3.465 1.432 38 HH11 ARG 3 2HH2 ARG 3 -7.241 -6.170 3.094 39 HH12 ARG 3 1HH2 ARG 3 -8.368 -5.215 3.992 40 HH21 ARG 3 1HH1 ARG 3 -7.250 -2.141 2.589 41 HH22 ARG 3 2HH1 ARG 3 -8.401 -2.869 3.644 42 H ILE 4 H ILE 4 -0.409 -4.864 0.692 43 HA ILE 4 HA ILE 4 1.029 -3.220 2.647 44 HB ILE 4 HB ILE 4 2.472 -5.160 0.807 45 HG12 ILE 4 2HG1 ILE 4 3.088 -6.279 3.087 46 HG13 ILE 4 3HG1 ILE 4 1.614 -5.514 3.707 47 HG21 ILE 4 1HG2 ILE 4 3.779 -3.194 1.522 48 HG22 ILE 4 2HG2 ILE 4 3.378 -3.547 3.225 49 HG23 ILE 4 3HG2 ILE 4 4.383 -4.662 2.277 50 HD11 ILE 4 3HD1 ILE 4 0.253 -6.860 2.319 51 HD12 ILE 4 1HD1 ILE 4 1.581 -7.186 1.179 52 HD13 ILE 4 2HD1 ILE 4 1.553 -7.964 2.777 53 H HIS 5 H HIS 5 2.323 -1.521 1.518 54 HA HIS 5 HA HIS 5 1.885 -1.304 -1.286 55 HB2 HIS 5 2HB HIS 5 0.722 1.029 -0.823 56 HB3 HIS 5 3HB HIS 5 -0.130 -0.448 -1.148 57 HD1 HIS 5 1HD HIS 5 0.005 2.263 1.426 58 HD2 HIS 5 2HD HIS 5 -1.138 -1.768 1.044 59 HE1 HIS 5 1HE HIS 5 -1.646 1.806 3.299 60 H ILE 6 H ILE 6 2.489 1.068 -1.843 61 HA ILE 6 HA ILE 6 5.205 1.539 -0.920 62 HB ILE 6 HB ILE 6 3.541 2.959 -3.048 63 HG12 ILE 6 2HG1 ILE 6 5.096 1.427 -4.489 64 HG13 ILE 6 3HG1 ILE 6 5.242 0.444 -3.052 65 HG21 ILE 6 1HG2 ILE 6 5.564 4.245 -2.491 66 HG22 ILE 6 2HG2 ILE 6 6.559 2.768 -2.581 67 HG23 ILE 6 3HG2 ILE 6 5.796 3.455 -4.028 68 HD11 ILE 6 3HD1 ILE 6 3.426 -0.102 -4.912 69 HD12 ILE 6 1HD1 ILE 6 2.957 -0.284 -3.226 70 HD13 ILE 6 2HD1 ILE 6 2.478 1.173 -4.118 71 H GLY 7 H GLY 7 5.763 3.838 -0.482 72 HA2 GLY 7 2HA GLY 7 4.764 4.897 1.834 73 HA3 GLY 7 3HA GLY 7 5.574 5.891 0.619 74 HA PRO 8 HA PRO 8 1.521 7.778 -0.039 75 HB2 PRO 8 2HB PRO 8 1.718 8.889 -2.491 76 HB3 PRO 8 3HB PRO 8 2.862 9.364 -1.202 77 HG2 PRO 8 2HG PRO 8 3.301 7.257 -3.356 78 HG3 PRO 8 3HG PRO 8 4.350 8.661 -2.972 79 HD2 PRO 8 2HD PRO 8 4.780 6.169 -1.910 80 HD3 PRO 8 3HD PRO 8 5.115 7.657 -0.976 81 H GLY 9 H GLY 9 1.409 4.955 -0.224 82 HA2 GLY 9 2HA GLY 9 -0.230 4.450 -2.658 83 HA3 GLY 9 3HA GLY 9 0.967 3.294 -2.025 84 H ARG 10 H ARG 10 -1.681 2.595 -2.226 85 HA ARG 10 HA ARG 10 -2.640 2.674 0.607 86 HB2 ARG 10 2HB ARG 10 -4.661 3.352 0.132 87 HB3 ARG 10 3HB ARG 10 -3.723 4.350 -0.977 88 HG2 ARG 10 2HG ARG 10 -5.442 1.909 -1.587 89 HG3 ARG 10 3HG ARG 10 -5.812 3.580 -1.986 90 HD2 ARG 10 2HD ARG 10 -4.686 3.495 -3.930 91 HD3 ARG 10 3HD ARG 10 -3.265 2.830 -3.169 92 HE ARG 10 HE ARG 10 -4.075 0.606 -3.435 93 HH11 ARG 10 2HH2 ARG 10 -6.263 2.889 -5.037 94 HH12 ARG 10 1HH2 ARG 10 -6.675 1.759 -6.287 95 HH21 ARG 10 1HH1 ARG 10 -4.444 -0.757 -5.171 96 HH22 ARG 10 2HH1 ARG 10 -5.599 -0.458 -6.326 97 H ALA 11 H ALA 11 -2.273 0.699 -2.128 98 HA ALA 11 HA ALA 11 -2.078 -1.696 -0.886 99 HB1 ALA 11 1HB ALA 11 -4.960 -1.109 -1.553 100 HB2 ALA 11 2HB ALA 11 -4.337 -2.783 -1.484 101 HB3 ALA 11 3HB ALA 11 -4.266 -1.778 -0.031 102 H PHE 12 H PHE 12 -1.783 -3.434 -2.339 103 HA PHE 12 HA PHE 12 -1.185 -2.650 -5.022 104 HB2 PHE 12 2HB PHE 12 -0.507 -5.025 -5.211 105 HB3 PHE 12 3HB PHE 12 0.204 -4.177 -3.840 106 HD1 PHE 12 HD1 PHE 12 -2.579 -6.549 -4.756 107 HD2 PHE 12 HD2 PHE 12 0.132 -5.167 -1.706 108 HE1 PHE 12 HE1 PHE 12 -3.351 -8.352 -3.250 109 HE2 PHE 12 HE2 PHE 12 -0.643 -6.987 -0.197 110 HZ PHE 12 HZ PHE 12 -2.393 -8.573 -0.966 111 H TYR 13 H TYR 13 -4.076 -3.410 -3.846 112 HA TYR 13 HA TYR 13 -5.434 -5.082 -5.629 113 HB2 TYR 13 2HB TYR 13 -6.385 -2.340 -4.703 114 HB3 TYR 13 3HB TYR 13 -7.400 -3.587 -5.387 115 HD1 TYR 13 HD2 TYR 13 -6.859 -6.015 -4.025 116 HD2 TYR 13 HD1 TYR 13 -6.911 -2.006 -2.492 117 HE1 TYR 13 HE2 TYR 13 -7.752 -6.869 -1.873 118 HE2 TYR 13 HE1 TYR 13 -7.807 -2.831 -0.318 119 HH TYR 13 HH TYR 13 -8.909 -6.163 0.087 Start of MODEL 2 1 H1 ARG 1 H1 ARG 1 -7.998 -8.168 8.057 2 H2 ARG 1 H2 ARG 1 -8.112 -9.825 8.067 3 H3 ARG 1 H3 ARG 1 -6.864 -9.052 8.823 4 HA ARG 1 HA ARG 1 -6.079 -9.973 6.766 5 HB2 ARG 1 2HB ARG 1 -8.158 -8.104 5.537 6 HB3 ARG 1 3HB ARG 1 -6.925 -9.004 4.639 7 HG2 ARG 1 2HG ARG 1 -7.916 -11.148 5.395 8 HG3 ARG 1 3HG ARG 1 -9.126 -10.264 6.332 9 HD2 ARG 1 2HD ARG 1 -9.430 -9.156 3.794 10 HD3 ARG 1 3HD ARG 1 -9.021 -10.827 3.432 11 HE ARG 1 HE ARG 1 -10.994 -11.562 4.360 12 HH11 ARG 1 2HH2 ARG 1 -10.690 -8.076 4.874 13 HH12 ARG 1 1HH2 ARG 1 -12.244 -7.885 5.598 14 HH21 ARG 1 1HH1 ARG 1 -13.118 -11.311 5.294 15 HH22 ARG 1 2HH1 ARG 1 -13.662 -9.759 5.802 16 H LYS 2 H LYS 2 -4.404 -8.649 5.503 17 HA LYS 2 HA LYS 2 -4.116 -5.885 6.515 18 HB2 LYS 2 2HB LYS 2 -1.965 -8.043 6.465 19 HB3 LYS 2 3HB LYS 2 -1.624 -6.336 6.670 20 HG2 LYS 2 2HG LYS 2 -3.566 -7.478 8.643 21 HG3 LYS 2 3HG LYS 2 -1.936 -8.140 8.694 22 HD2 LYS 2 2HD LYS 2 -1.100 -5.690 8.789 23 HD3 LYS 2 3HD LYS 2 -2.792 -5.274 9.160 24 HE2 LYS 2 2HE LYS 2 -2.639 -7.113 10.986 25 HE3 LYS 2 3HE LYS 2 -0.899 -7.132 10.673 26 HZ1 LYS 2 3HZ LYS 2 -1.389 -5.711 12.504 27 HZ2 LYS 2 1HZ LYS 2 -0.862 -4.769 11.269 28 HZ3 LYS 2 2HZ LYS 2 -2.468 -4.827 11.641 29 H ARG 3 H ARG 3 -2.361 -4.805 5.034 30 HA ARG 3 HA ARG 3 -2.290 -5.937 2.338 31 HB2 ARG 3 2HB ARG 3 -3.056 -3.855 1.310 32 HB3 ARG 3 3HB ARG 3 -4.332 -4.541 2.309 33 HG2 ARG 3 2HG ARG 3 -2.581 -2.512 3.656 34 HG3 ARG 3 3HG ARG 3 -3.619 -1.942 2.350 35 HD2 ARG 3 2HD ARG 3 -5.614 -2.661 3.451 36 HD3 ARG 3 3HD ARG 3 -4.713 -3.677 4.577 37 HE ARG 3 HE ARG 3 -4.533 -1.946 5.974 38 HH11 ARG 3 2HH2 ARG 3 -4.778 -0.458 2.734 39 HH12 ARG 3 1HH2 ARG 3 -4.944 1.129 3.333 40 HH21 ARG 3 1HH1 ARG 3 -4.666 0.202 6.756 41 HH22 ARG 3 2HH1 ARG 3 -4.858 1.520 5.664 42 H ILE 4 H ILE 4 -0.739 -4.474 0.982 43 HA ILE 4 HA ILE 4 1.211 -3.110 2.645 44 HB ILE 4 HB ILE 4 2.399 -5.043 0.695 45 HG12 ILE 4 2HG1 ILE 4 2.617 -6.738 2.622 46 HG13 ILE 4 3HG1 ILE 4 1.257 -5.902 3.378 47 HG21 ILE 4 1HG2 ILE 4 3.185 -4.039 3.453 48 HG22 ILE 4 2HG2 ILE 4 4.172 -5.074 2.397 49 HG23 ILE 4 3HG2 ILE 4 3.786 -3.421 1.891 50 HD11 ILE 4 3HD1 ILE 4 -0.023 -7.303 2.089 51 HD12 ILE 4 1HD1 ILE 4 0.419 -6.227 0.743 52 HD13 ILE 4 2HD1 ILE 4 1.361 -7.691 1.019 53 H HIS 5 H HIS 5 2.378 -1.506 1.470 54 HA HIS 5 HA HIS 5 1.958 -1.314 -1.333 55 HB2 HIS 5 2HB HIS 5 0.832 1.052 -0.909 56 HB3 HIS 5 3HB HIS 5 -0.043 -0.406 -1.237 57 HD1 HIS 5 1HD HIS 5 0.044 2.344 1.256 58 HD2 HIS 5 2HD HIS 5 -1.056 -1.699 1.005 59 HE1 HIS 5 1HE HIS 5 -1.654 1.951 3.106 60 H ILE 6 H ILE 6 2.595 1.097 -1.864 61 HA ILE 6 HA ILE 6 5.298 1.528 -0.865 62 HB ILE 6 HB ILE 6 3.679 2.933 -3.045 63 HG12 ILE 6 2HG1 ILE 6 5.312 1.415 -4.430 64 HG13 ILE 6 3HG1 ILE 6 5.407 0.439 -2.983 65 HG21 ILE 6 1HG2 ILE 6 6.675 2.824 -2.460 66 HG22 ILE 6 2HG2 ILE 6 5.960 3.455 -3.958 67 HG23 ILE 6 3HG2 ILE 6 5.626 4.269 -2.454 68 HD11 ILE 6 3HD1 ILE 6 3.672 -0.148 -4.891 69 HD12 ILE 6 1HD1 ILE 6 3.109 -0.274 -3.229 70 HD13 ILE 6 2HD1 ILE 6 2.693 1.157 -4.190 71 H GLY 7 H GLY 7 5.820 3.868 -0.434 72 HA2 GLY 7 2HA GLY 7 4.789 4.942 1.843 73 HA3 GLY 7 3HA GLY 7 5.535 5.949 0.602 74 HA PRO 8 HA PRO 8 1.472 7.747 0.019 75 HB2 PRO 8 2HB PRO 8 1.525 8.716 -2.516 76 HB3 PRO 8 3HB PRO 8 2.678 9.296 -1.275 77 HG2 PRO 8 2HG PRO 8 3.141 7.152 -3.379 78 HG3 PRO 8 3HG PRO 8 4.169 8.577 -3.012 79 HD2 PRO 8 2HD PRO 8 4.640 6.091 -1.952 80 HD3 PRO 8 3HD PRO 8 4.995 7.589 -1.043 81 H GLY 9 H GLY 9 1.989 4.713 -0.986 82 HA2 GLY 9 2HA GLY 9 -0.161 4.438 -2.988 83 HA3 GLY 9 3HA GLY 9 0.947 3.179 -2.392 84 H ARG 10 H ARG 10 -1.869 2.806 -2.472 85 HA ARG 10 HA ARG 10 -2.589 2.880 0.429 86 HB2 ARG 10 2HB ARG 10 -4.838 3.272 -0.115 87 HB3 ARG 10 3HB ARG 10 -3.813 4.437 -0.957 88 HG2 ARG 10 2HG ARG 10 -5.275 3.881 -2.647 89 HG3 ARG 10 3HG ARG 10 -3.949 2.768 -2.962 90 HD2 ARG 10 2HD ARG 10 -5.727 1.420 -1.157 91 HD3 ARG 10 3HD ARG 10 -6.747 2.244 -2.340 92 HE ARG 10 HE ARG 10 -4.474 0.685 -3.400 93 HH11 ARG 10 2HH2 ARG 10 -7.927 0.514 -2.610 94 HH12 ARG 10 1HH2 ARG 10 -8.208 -0.790 -3.722 95 HH21 ARG 10 1HH1 ARG 10 -4.853 -0.952 -4.843 96 HH22 ARG 10 2HH1 ARG 10 -6.384 -1.639 -5.065 97 H ALA 11 H ALA 11 -2.300 0.812 -2.256 98 HA ALA 11 HA ALA 11 -1.911 -1.568 -1.092 99 HB1 ALA 11 1HB ALA 11 -4.073 -1.710 -0.040 100 HB2 ALA 11 2HB ALA 11 -4.886 -1.192 -1.539 101 HB3 ALA 11 3HB ALA 11 -4.095 -2.783 -1.440 102 H PHE 12 H PHE 12 -1.586 -3.170 -2.699 103 HA PHE 12 HA PHE 12 -1.695 -2.198 -5.452 104 HB2 PHE 12 2HB PHE 12 -0.508 -4.358 -5.878 105 HB3 PHE 12 3HB PHE 12 0.303 -3.246 -4.781 106 HD1 PHE 12 2HD PHE 12 -2.073 -6.205 -4.645 107 HD2 PHE 12 1HD PHE 12 1.282 -4.159 -2.838 108 HE1 PHE 12 2HE PHE 12 -1.856 -8.004 -2.972 109 HE2 PHE 12 1HE PHE 12 1.552 -6.005 -1.261 110 HZ PHE 12 HZ PHE 12 -0.030 -7.931 -1.283 111 H TYR 13 H TYR 13 -3.827 -3.759 -3.573 112 HA TYR 13 HA TYR 13 -4.962 -5.868 -4.985 113 HB2 TYR 13 2HB TYR 13 -6.497 -3.635 -3.600 114 HB3 TYR 13 3HB TYR 13 -7.136 -5.220 -3.991 115 HD1 TYR 13 HD2 TYR 13 -4.937 -7.026 -3.053 116 HD2 TYR 13 HD1 TYR 13 -6.684 -3.510 -1.297 117 HE1 TYR 13 HE2 TYR 13 -4.543 -7.975 -0.790 118 HE2 TYR 13 HE1 TYR 13 -6.310 -4.445 0.970 119 HH TYR 13 HH TYR 13 -4.627 -7.489 1.628 Start of MODEL 3 1 H1 ARG 1 H1 ARG 1 -3.193 -8.638 10.410 2 H2 ARG 1 H2 ARG 1 -1.617 -8.901 10.857 3 H3 ARG 1 H3 ARG 1 -2.168 -7.375 10.540 4 HA ARG 1 HA ARG 1 -0.896 -8.091 8.665 5 HB2 ARG 1 2HB ARG 1 -2.835 -10.441 8.783 6 HB3 ARG 1 3HB ARG 1 -1.935 -10.017 7.319 7 HG2 ARG 1 2HG ARG 1 0.199 -10.321 8.453 8 HG3 ARG 1 3HG ARG 1 -0.616 -10.655 9.995 9 HD2 ARG 1 2HD ARG 1 -1.651 -12.659 9.076 10 HD3 ARG 1 3HD ARG 1 -0.982 -12.318 7.467 11 HE ARG 1 HE ARG 1 1.241 -12.392 9.050 12 HH11 ARG 1 2HH2 ARG 1 -1.401 -14.673 8.480 13 HH12 ARG 1 1HH2 ARG 1 -0.450 -16.085 8.759 14 HH21 ARG 1 1HH1 ARG 1 2.542 -14.278 9.412 15 HH22 ARG 1 2HH1 ARG 1 1.842 -15.846 9.291 16 H LYS 2 H LYS 2 -1.573 -7.227 6.551 17 HA LYS 2 HA LYS 2 -4.349 -6.838 5.991 18 HB2 LYS 2 2HB LYS 2 -4.274 -4.354 5.982 19 HB3 LYS 2 3HB LYS 2 -4.209 -5.025 7.598 20 HG2 LYS 2 2HG LYS 2 -1.928 -4.502 7.898 21 HG3 LYS 2 3HG LYS 2 -1.623 -4.282 6.168 22 HD2 LYS 2 2HD LYS 2 -3.565 -2.531 7.708 23 HD3 LYS 2 3HD LYS 2 -1.843 -2.137 7.602 24 HE2 LYS 2 2HE LYS 2 -3.321 -2.767 5.048 25 HE3 LYS 2 3HE LYS 2 -3.644 -1.203 5.823 26 HZ1 LYS 2 3HZ LYS 2 -1.026 -2.225 4.944 27 HZ2 LYS 2 1HZ LYS 2 -1.889 -1.068 4.217 28 HZ3 LYS 2 2HZ LYS 2 -1.261 -0.760 5.702 29 H ARG 3 H ARG 3 -4.351 -5.166 3.974 30 HA ARG 3 HA ARG 3 -2.618 -6.213 1.974 31 HB2 ARG 3 2HB ARG 3 -3.585 -4.597 0.504 32 HB3 ARG 3 3HB ARG 3 -4.854 -5.125 1.609 33 HG2 ARG 3 2HG ARG 3 -3.960 -2.963 3.004 34 HG3 ARG 3 3HG ARG 3 -3.483 -2.468 1.370 35 HD2 ARG 3 2HD ARG 3 -5.849 -2.931 0.631 36 HD3 ARG 3 3HD ARG 3 -6.237 -3.281 2.328 37 HE ARG 3 HE ARG 3 -5.018 -0.669 1.561 38 HH11 ARG 3 2HH2 ARG 3 -7.921 -2.372 2.704 39 HH12 ARG 3 1HH2 ARG 3 -8.683 -0.960 3.327 40 HH21 ARG 3 1HH1 ARG 3 -6.030 1.200 2.351 41 HH22 ARG 3 2HH1 ARG 3 -7.587 1.141 3.106 42 H ILE 4 H ILE 4 -0.912 -4.996 0.756 43 HA ILE 4 HA ILE 4 0.654 -3.288 2.587 44 HB ILE 4 HB ILE 4 1.851 -5.303 0.670 45 HG12 ILE 4 2HG1 ILE 4 2.487 -6.392 3.016 46 HG13 ILE 4 3HG1 ILE 4 1.013 -5.582 3.571 47 HG21 ILE 4 1HG2 ILE 4 3.351 -3.443 1.278 48 HG22 ILE 4 2HG2 ILE 4 3.013 -3.723 3.007 49 HG23 ILE 4 3HG2 ILE 4 3.881 -4.931 2.041 50 HD11 ILE 4 3HD1 ILE 4 -0.300 -6.829 1.929 51 HD12 ILE 4 1HD1 ILE 4 1.176 -7.464 1.174 52 HD13 ILE 4 2HD1 ILE 4 0.714 -7.973 2.815 53 H HIS 5 H HIS 5 2.023 -1.688 1.504 54 HA HIS 5 HA HIS 5 1.564 -1.310 -1.275 55 HB2 HIS 5 2HB HIS 5 0.681 1.138 -0.643 56 HB3 HIS 5 3HB HIS 5 -0.285 -0.197 -1.135 57 HD1 HIS 5 1HD HIS 5 -0.213 2.366 1.432 58 HD2 HIS 5 2HD HIS 5 -1.479 -1.613 1.013 59 HE1 HIS 5 1HE HIS 5 -2.060 2.026 3.133 60 H ILE 6 H ILE 6 2.346 1.009 -1.740 61 HA ILE 6 HA ILE 6 5.094 1.321 -0.809 62 HB ILE 6 HB ILE 6 3.461 2.746 -2.978 63 HG12 ILE 6 2HG1 ILE 6 5.144 1.124 -4.329 64 HG13 ILE 6 3HG1 ILE 6 4.958 0.144 -2.893 65 HG21 ILE 6 1HG2 ILE 6 5.454 4.026 -2.420 66 HG22 ILE 6 2HG2 ILE 6 6.470 2.560 -2.507 67 HG23 ILE 6 3HG2 ILE 6 5.698 3.238 -3.958 68 HD11 ILE 6 3HD1 ILE 6 2.653 1.198 -4.629 69 HD12 ILE 6 1HD1 ILE 6 3.356 -0.422 -4.769 70 HD13 ILE 6 2HD1 ILE 6 2.463 0.026 -3.313 71 H GLY 7 H GLY 7 5.700 3.579 -0.369 72 HA2 GLY 7 2HA GLY 7 4.653 4.689 1.913 73 HA3 GLY 7 3HA GLY 7 5.539 5.646 0.724 74 HA PRO 8 HA PRO 8 1.590 7.646 -0.100 75 HB2 PRO 8 2HB PRO 8 1.957 8.797 -2.517 76 HB3 PRO 8 3HB PRO 8 3.034 9.203 -1.150 77 HG2 PRO 8 2HG PRO 8 3.543 7.136 -3.324 78 HG3 PRO 8 3HG PRO 8 4.605 8.500 -2.842 79 HD2 PRO 8 2HD PRO 8 4.905 5.979 -1.815 80 HD3 PRO 8 3HD PRO 8 5.210 7.432 -0.823 81 H GLY 9 H GLY 9 1.348 4.837 -0.348 82 HA2 GLY 9 2HA GLY 9 -0.373 4.507 -2.778 83 HA3 GLY 9 3HA GLY 9 0.743 3.249 -2.215 84 H ARG 10 H ARG 10 -1.960 2.828 -2.384 85 HA ARG 10 HA ARG 10 -2.903 2.859 0.455 86 HB2 ARG 10 2HB ARG 10 -5.141 3.115 -0.339 87 HB3 ARG 10 3HB ARG 10 -4.095 4.367 -1.021 88 HG2 ARG 10 2HG ARG 10 -5.231 3.775 -2.935 89 HG3 ARG 10 3HG ARG 10 -3.869 2.665 -3.049 90 HD2 ARG 10 2HD ARG 10 -5.447 0.967 -1.796 91 HD3 ARG 10 3HD ARG 10 -6.714 2.116 -2.192 92 HE ARG 10 HE ARG 10 -4.895 0.780 -4.195 93 HH11 ARG 10 2HH2 ARG 10 -8.219 1.494 -3.154 94 HH12 ARG 10 1HH2 ARG 10 -8.920 1.116 -4.690 95 HH21 ARG 10 1HH1 ARG 10 -5.859 0.282 -6.214 96 HH22 ARG 10 2HH1 ARG 10 -7.540 0.378 -6.479 97 H ALA 11 H ALA 11 -2.315 0.870 -2.314 98 HA ALA 11 HA ALA 11 -2.076 -1.480 -0.889 99 HB1 ALA 11 1HB ALA 11 -4.630 -1.285 -2.509 100 HB2 ALA 11 2HB ALA 11 -3.895 -2.807 -1.895 101 HB3 ALA 11 3HB ALA 11 -4.457 -1.609 -0.746 102 H PHE 12 H PHE 12 -1.733 -3.306 -2.537 103 HA PHE 12 HA PHE 12 -0.549 -2.311 -5.032 104 HB2 PHE 12 2HB PHE 12 -0.115 -4.710 -5.453 105 HB3 PHE 12 3HB PHE 12 0.561 -4.148 -3.926 106 HD1 PHE 12 1HD PHE 12 -2.171 -6.158 -5.471 107 HD2 PHE 12 2HD PHE 12 -0.128 -5.106 -1.827 108 HE1 PHE 12 1HE PHE 12 -3.332 -7.995 -4.286 109 HE2 PHE 12 2HE PHE 12 -1.331 -6.930 -0.630 110 HZ PHE 12 HZ PHE 12 -2.950 -8.360 -1.859 111 H TYR 13 H TYR 13 -3.539 -3.148 -3.914 112 HA TYR 13 HA TYR 13 -4.880 -3.767 -6.448 113 HB2 TYR 13 2HB TYR 13 -6.112 -2.286 -4.103 114 HB3 TYR 13 3HB TYR 13 -6.919 -3.232 -5.338 115 HD1 TYR 13 HD1 TYR 13 -5.599 -5.796 -5.357 116 HD2 TYR 13 HD2 TYR 13 -6.527 -3.234 -2.026 117 HE1 TYR 13 HE1 TYR 13 -5.646 -7.764 -3.864 118 HE2 TYR 13 HE2 TYR 13 -6.543 -5.189 -0.506 119 HH TYR 13 HH TYR 13 -6.425 -7.537 -0.377 Start of MODEL 4 1 H1 ARG 1 H1 ARG 1 -1.683 -6.067 10.101 2 H2 ARG 1 H2 ARG 1 -0.452 -7.136 10.332 3 H3 ARG 1 H3 ARG 1 -0.640 -6.403 8.875 4 HA ARG 1 HA ARG 1 -1.396 -8.634 8.717 5 HB2 ARG 1 2HB ARG 1 -3.158 -9.511 10.120 6 HB3 ARG 1 3HB ARG 1 -1.836 -8.919 11.117 7 HG2 ARG 1 2HG ARG 1 -3.255 -6.717 11.316 8 HG3 ARG 1 3HG ARG 1 -4.599 -7.715 10.750 9 HD2 ARG 1 2HD ARG 1 -4.335 -9.234 12.649 10 HD3 ARG 1 3HD ARG 1 -2.875 -8.380 13.158 11 HE ARG 1 HE ARG 1 -4.107 -6.753 14.125 12 HH11 ARG 1 2HH2 ARG 1 -6.282 -8.645 12.083 13 HH12 ARG 1 1HH2 ARG 1 -7.716 -7.809 12.556 14 HH21 ARG 1 1HH1 ARG 1 -6.007 -5.581 14.743 15 HH22 ARG 1 2HH1 ARG 1 -7.546 -6.027 14.114 16 H LYS 2 H LYS 2 -1.635 -6.681 6.895 17 HA LYS 2 HA LYS 2 -4.354 -6.871 6.010 18 HB2 LYS 2 2HB LYS 2 -3.190 -4.176 6.895 19 HB3 LYS 2 3HB LYS 2 -4.512 -4.314 5.738 20 HG2 LYS 2 2HG LYS 2 -5.673 -5.806 7.515 21 HG3 LYS 2 3HG LYS 2 -4.541 -5.058 8.660 22 HD2 LYS 2 2HD LYS 2 -5.430 -2.826 8.078 23 HD3 LYS 2 3HD LYS 2 -6.383 -3.531 6.751 24 HE2 LYS 2 2HE LYS 2 -7.574 -4.967 8.441 25 HE3 LYS 2 3HE LYS 2 -6.788 -4.038 9.726 26 HZ1 LYS 2 3HZ LYS 2 -8.432 -2.776 7.622 27 HZ2 LYS 2 1HZ LYS 2 -9.067 -3.301 9.040 28 HZ3 LYS 2 2HZ LYS 2 -7.935 -2.109 9.042 29 H ARG 3 H ARG 3 -4.179 -4.991 3.989 30 HA ARG 3 HA ARG 3 -2.480 -6.178 2.035 31 HB2 ARG 3 2HB ARG 3 -3.945 -3.505 2.212 32 HB3 ARG 3 3HB ARG 3 -3.155 -4.073 0.740 33 HG2 ARG 3 2HG ARG 3 -4.719 -5.727 0.331 34 HG3 ARG 3 3HG ARG 3 -5.153 -5.925 2.033 35 HD2 ARG 3 2HD ARG 3 -6.394 -3.833 2.049 36 HD3 ARG 3 3HD ARG 3 -5.799 -3.418 0.443 37 HE ARG 3 HE ARG 3 -7.420 -4.674 -0.513 38 HH11 ARG 3 2HH2 ARG 3 -7.149 -5.759 2.836 39 HH12 ARG 3 1HH2 ARG 3 -8.535 -6.794 2.777 40 HH21 ARG 3 1HH1 ARG 3 -9.299 -6.007 -0.600 41 HH22 ARG 3 2HH1 ARG 3 -9.789 -6.918 0.776 42 H ILE 4 H ILE 4 -0.884 -4.731 0.748 43 HA ILE 4 HA ILE 4 0.853 -3.246 2.565 44 HB ILE 4 HB ILE 4 2.255 -5.093 0.696 45 HG12 ILE 4 2HG1 ILE 4 2.303 -6.861 2.569 46 HG13 ILE 4 3HG1 ILE 4 0.848 -6.079 3.206 47 HG21 ILE 4 1HG2 ILE 4 3.441 -3.470 2.126 48 HG22 ILE 4 2HG2 ILE 4 2.752 -4.258 3.571 49 HG23 ILE 4 3HG2 ILE 4 3.868 -5.145 2.510 50 HD11 ILE 4 3HD1 ILE 4 -0.255 -7.437 1.725 51 HD12 ILE 4 1HD1 ILE 4 0.320 -6.299 0.480 52 HD13 ILE 4 2HD1 ILE 4 1.242 -7.767 0.802 53 H HIS 5 H HIS 5 2.125 -1.629 1.499 54 HA HIS 5 HA HIS 5 1.846 -1.360 -1.323 55 HB2 HIS 5 2HB HIS 5 0.767 1.044 -0.815 56 HB3 HIS 5 3HB HIS 5 -0.101 -0.365 -1.314 57 HD1 HIS 5 1HD HIS 5 -0.231 2.229 1.296 58 HD2 HIS 5 2HD HIS 5 -1.275 -1.810 0.821 59 HE1 HIS 5 1HE HIS 5 -2.065 1.744 2.997 60 H ILE 6 H ILE 6 2.545 1.044 -1.757 61 HA ILE 6 HA ILE 6 5.217 1.396 -0.649 62 HB ILE 6 HB ILE 6 3.717 2.885 -2.856 63 HG12 ILE 6 2HG1 ILE 6 5.366 1.364 -4.212 64 HG13 ILE 6 3HG1 ILE 6 5.383 0.352 -2.788 65 HG21 ILE 6 1HG2 ILE 6 6.047 3.372 -3.662 66 HG22 ILE 6 2HG2 ILE 6 5.671 4.158 -2.153 67 HG23 ILE 6 3HG2 ILE 6 6.682 2.686 -2.151 68 HD11 ILE 6 3HD1 ILE 6 2.731 1.157 -4.072 69 HD12 ILE 6 1HD1 ILE 6 3.708 -0.145 -4.780 70 HD13 ILE 6 2HD1 ILE 6 3.085 -0.309 -3.144 71 H GLY 7 H GLY 7 5.754 3.718 -0.140 72 HA2 GLY 7 2HA GLY 7 4.635 4.749 2.118 73 HA3 GLY 7 3HA GLY 7 5.448 5.779 0.939 74 HA PRO 8 HA PRO 8 1.427 7.627 0.210 75 HB2 PRO 8 2HB PRO 8 1.605 8.653 -2.296 76 HB3 PRO 8 3HB PRO 8 2.709 9.189 -0.992 77 HG2 PRO 8 2HG PRO 8 3.239 7.097 -3.132 78 HG3 PRO 8 3HG PRO 8 4.269 8.492 -2.672 79 HD2 PRO 8 2HD PRO 8 4.638 5.958 -1.673 80 HD3 PRO 8 3HD PRO 8 5.003 7.424 -0.714 81 H GLY 9 H GLY 9 1.965 4.613 -0.855 82 HA2 GLY 9 2HA GLY 9 -0.085 4.410 -2.968 83 HA3 GLY 9 3HA GLY 9 0.974 3.123 -2.345 84 H ARG 10 H ARG 10 -1.837 2.811 -2.601 85 HA ARG 10 HA ARG 10 -2.730 2.817 0.249 86 HB2 ARG 10 2HB ARG 10 -4.949 3.207 -0.440 87 HB3 ARG 10 3HB ARG 10 -3.852 4.411 -1.122 88 HG2 ARG 10 2HG ARG 10 -5.234 3.973 -2.923 89 HG3 ARG 10 3HG ARG 10 -3.835 2.955 -3.248 90 HD2 ARG 10 2HD ARG 10 -5.643 1.355 -1.716 91 HD3 ARG 10 3HD ARG 10 -6.648 2.227 -2.848 92 HE ARG 10 HE ARG 10 -4.465 0.308 -3.454 93 HH11 ARG 10 2HH2 ARG 10 -7.004 2.364 -4.796 94 HH12 ARG 10 1HH2 ARG 10 -6.988 1.599 -6.348 95 HH21 ARG 10 1HH1 ARG 10 -4.393 -0.672 -5.480 96 HH22 ARG 10 2HH1 ARG 10 -5.489 -0.229 -6.733 97 H ALA 11 H ALA 11 -2.227 0.792 -2.402 98 HA ALA 11 HA ALA 11 -1.858 -1.588 -1.253 99 HB1 ALA 11 1HB ALA 11 -3.974 -2.867 -1.611 100 HB2 ALA 11 2HB ALA 11 -4.043 -1.745 -0.252 101 HB3 ALA 11 3HB ALA 11 -4.816 -1.299 -1.799 102 H PHE 12 H PHE 12 -1.407 -3.187 -2.878 103 HA PHE 12 HA PHE 12 -1.461 -2.127 -5.568 104 HB2 PHE 12 2HB PHE 12 -0.510 -4.411 -6.151 105 HB3 PHE 12 3HB PHE 12 0.435 -3.340 -5.139 106 HD1 PHE 12 1HD PHE 12 -1.821 -6.322 -4.978 107 HD2 PHE 12 2HD PHE 12 1.267 -4.053 -2.993 108 HE1 PHE 12 1HE PHE 12 -1.580 -8.108 -3.299 109 HE2 PHE 12 2HE PHE 12 1.584 -5.877 -1.406 110 HZ PHE 12 HZ PHE 12 0.152 -7.919 -1.518 111 H TYR 13 H TYR 13 -3.269 -4.421 -3.876 112 HA TYR 13 HA TYR 13 -5.204 -5.576 -4.105 113 HB2 TYR 13 2HB TYR 13 -5.692 -3.663 -6.390 114 HB3 TYR 13 3HB TYR 13 -6.729 -5.013 -6.004 115 HD1 TYR 13 HD2 TYR 13 -5.594 -3.736 -2.903 116 HD2 TYR 13 HD1 TYR 13 -8.340 -2.990 -6.121 117 HE1 TYR 13 HE2 TYR 13 -6.972 -2.330 -1.385 118 HE2 TYR 13 HE1 TYR 13 -9.747 -1.602 -4.609 119 HH TYR 13 HH TYR 13 -8.887 -0.985 -1.193 Start of MODEL 5 1 H1 ARG 1 H1 ARG 1 -1.401 -5.634 9.941 2 H2 ARG 1 H2 ARG 1 -1.754 -4.065 10.339 3 H3 ARG 1 H3 ARG 1 -2.943 -5.207 10.282 4 HA ARG 1 HA ARG 1 -3.134 -3.890 8.356 5 HB2 ARG 1 2HB ARG 1 -1.321 -3.676 6.743 6 HB3 ARG 1 3HB ARG 1 -0.858 -3.035 8.312 7 HG2 ARG 1 2HG ARG 1 1.053 -4.148 7.586 8 HG3 ARG 1 3HG ARG 1 0.351 -5.269 8.739 9 HD2 ARG 1 2HD ARG 1 -0.703 -5.889 6.108 10 HD3 ARG 1 3HD ARG 1 1.018 -5.655 5.940 11 HE ARG 1 HE ARG 1 -0.406 -7.739 7.440 12 HH11 ARG 1 2HH2 ARG 1 2.729 -6.199 6.854 13 HH12 ARG 1 1HH2 ARG 1 3.674 -7.533 7.401 14 HH21 ARG 1 1HH1 ARG 1 0.863 -9.585 8.123 15 HH22 ARG 1 2HH1 ARG 1 2.582 -9.492 8.145 16 H LYS 2 H LYS 2 -3.885 -4.880 6.371 17 HA LYS 2 HA LYS 2 -3.452 -7.835 6.218 18 HB2 LYS 2 2HB LYS 2 -5.987 -6.399 5.373 19 HB3 LYS 2 3HB LYS 2 -5.740 -8.125 5.621 20 HG2 LYS 2 2HG LYS 2 -5.845 -5.964 7.768 21 HG3 LYS 2 3HG LYS 2 -7.090 -7.157 7.398 22 HD2 LYS 2 2HD LYS 2 -4.831 -8.742 7.850 23 HD3 LYS 2 3HD LYS 2 -4.659 -7.436 9.039 24 HE2 LYS 2 2HE LYS 2 -6.972 -7.857 9.842 25 HE3 LYS 2 3HE LYS 2 -7.164 -9.123 8.624 26 HZ1 LYS 2 3HZ LYS 2 -6.346 -10.516 10.096 27 HZ2 LYS 2 1HZ LYS 2 -4.889 -9.759 10.045 28 HZ3 LYS 2 2HZ LYS 2 -6.009 -9.325 11.172 29 H ARG 3 H ARG 3 -2.381 -5.244 4.839 30 HA ARG 3 HA ARG 3 -2.201 -6.311 2.159 31 HB2 ARG 3 2HB ARG 3 -3.164 -4.344 1.038 32 HB3 ARG 3 3HB ARG 3 -4.358 -5.164 2.036 33 HG2 ARG 3 2HG ARG 3 -3.455 -3.286 3.838 34 HG3 ARG 3 3HG ARG 3 -3.196 -2.433 2.308 35 HD2 ARG 3 2HD ARG 3 -5.591 -3.047 1.689 36 HD3 ARG 3 3HD ARG 3 -5.771 -3.679 3.340 37 HE ARG 3 HE ARG 3 -4.781 -0.949 3.221 38 HH11 ARG 3 2HH2 ARG 3 -7.719 -2.907 3.029 39 HH12 ARG 3 1HH2 ARG 3 -8.791 -1.661 3.555 40 HH21 ARG 3 1HH1 ARG 3 -6.201 0.746 3.960 41 HH22 ARG 3 2HH1 ARG 3 -7.899 0.470 4.099 42 H ILE 4 H ILE 4 -0.753 -4.611 0.838 43 HA ILE 4 HA ILE 4 1.067 -3.178 2.588 44 HB ILE 4 HB ILE 4 2.438 -4.936 0.620 45 HG12 ILE 4 2HG1 ILE 4 2.665 -6.757 2.403 46 HG13 ILE 4 3HG1 ILE 4 1.237 -6.053 3.176 47 HG21 ILE 4 1HG2 ILE 4 4.145 -4.973 2.337 48 HG22 ILE 4 2HG2 ILE 4 3.631 -3.306 2.042 49 HG23 ILE 4 3HG2 ILE 4 3.053 -4.173 3.491 50 HD11 ILE 4 3HD1 ILE 4 0.053 -7.375 1.730 51 HD12 ILE 4 1HD1 ILE 4 0.536 -6.209 0.475 52 HD13 ILE 4 2HD1 ILE 4 1.498 -7.670 0.716 53 H HIS 5 H HIS 5 2.331 -1.574 1.414 54 HA HIS 5 HA HIS 5 1.851 -1.295 -1.373 55 HB2 HIS 5 2HB HIS 5 0.798 1.095 -0.815 56 HB3 HIS 5 3HB HIS 5 -0.101 -0.318 -1.229 57 HD1 HIS 5 1HD HIS 5 -0.026 2.305 1.358 58 HD2 HIS 5 2HD HIS 5 -1.104 -1.739 1.014 59 HE1 HIS 5 1HE HIS 5 -1.711 1.846 3.208 60 H ILE 6 H ILE 6 2.519 1.126 -1.843 61 HA ILE 6 HA ILE 6 5.247 1.496 -0.883 62 HB ILE 6 HB ILE 6 3.624 2.971 -3.009 63 HG12 ILE 6 2HG1 ILE 6 5.200 1.468 -4.455 64 HG13 ILE 6 3HG1 ILE 6 5.325 0.458 -3.033 65 HG21 ILE 6 1HG2 ILE 6 5.594 4.267 -2.417 66 HG22 ILE 6 2HG2 ILE 6 6.621 2.808 -2.444 67 HG23 ILE 6 3HG2 ILE 6 5.914 3.469 -3.932 68 HD11 ILE 6 3HD1 ILE 6 3.034 -0.255 -3.248 69 HD12 ILE 6 1HD1 ILE 6 2.575 1.217 -4.120 70 HD13 ILE 6 2HD1 ILE 6 3.527 -0.049 -4.926 71 H GLY 7 H GLY 7 5.794 3.827 -0.412 72 HA2 GLY 7 2HA GLY 7 4.799 4.864 1.897 73 HA3 GLY 7 3HA GLY 7 5.532 5.892 0.666 74 HA PRO 8 HA PRO 8 1.462 7.704 0.176 75 HB2 PRO 8 2HB PRO 8 1.470 8.699 -2.356 76 HB3 PRO 8 3HB PRO 8 2.611 9.287 -1.109 77 HG2 PRO 8 2HG PRO 8 3.118 7.232 -3.283 78 HG3 PRO 8 3HG PRO 8 4.135 8.635 -2.819 79 HD2 PRO 8 2HD PRO 8 4.553 6.063 -1.904 80 HD3 PRO 8 3HD PRO 8 4.992 7.512 -0.954 81 H GLY 9 H GLY 9 2.002 4.696 -0.963 82 HA2 GLY 9 2HA GLY 9 -0.201 4.454 -2.900 83 HA3 GLY 9 3HA GLY 9 0.913 3.184 -2.343 84 H ARG 10 H ARG 10 -1.880 2.792 -2.416 85 HA ARG 10 HA ARG 10 -2.603 2.796 0.482 86 HB2 ARG 10 2HB ARG 10 -4.875 3.157 -0.069 87 HB3 ARG 10 3HB ARG 10 -3.833 4.379 -0.801 88 HG2 ARG 10 2HG ARG 10 -5.311 3.932 -2.525 89 HG3 ARG 10 3HG ARG 10 -3.910 2.952 -2.940 90 HD2 ARG 10 2HD ARG 10 -5.586 1.288 -1.334 91 HD3 ARG 10 3HD ARG 10 -6.679 2.151 -2.389 92 HE ARG 10 HE ARG 10 -4.517 0.270 -3.147 93 HH11 ARG 10 2HH2 ARG 10 -7.104 2.364 -4.333 94 HH12 ARG 10 1HH2 ARG 10 -7.155 1.635 -5.900 95 HH21 ARG 10 1HH1 ARG 10 -4.513 -0.635 -5.194 96 HH22 ARG 10 2HH1 ARG 10 -5.670 -0.178 -6.391 97 H ALA 11 H ALA 11 -2.317 0.788 -2.257 98 HA ALA 11 HA ALA 11 -1.823 -1.583 -1.088 99 HB1 ALA 11 1HB ALA 11 -4.811 -1.368 -1.568 100 HB2 ALA 11 2HB ALA 11 -3.915 -2.908 -1.410 101 HB3 ALA 11 3HB ALA 11 -3.987 -1.797 -0.044 102 H PHE 12 H PHE 12 -1.417 -3.183 -2.745 103 HA PHE 12 HA PHE 12 -1.689 -2.111 -5.447 104 HB2 PHE 12 2HB PHE 12 -0.395 -4.167 -6.081 105 HB3 PHE 12 3HB PHE 12 0.405 -3.040 -4.998 106 HD1 PHE 12 2HD PHE 12 -1.585 -6.205 -4.973 107 HD2 PHE 12 1HD PHE 12 1.377 -3.831 -2.938 108 HE1 PHE 12 2HE PHE 12 -1.288 -8.002 -3.318 109 HE2 PHE 12 1HE PHE 12 1.786 -5.674 -1.393 110 HZ PHE 12 HZ PHE 12 0.444 -7.776 -1.538 111 H TYR 13 H TYR 13 -3.280 -4.361 -3.530 112 HA TYR 13 HA TYR 13 -5.190 -5.580 -3.641 113 HB2 TYR 13 2HB TYR 13 -5.677 -3.597 -5.839 114 HB3 TYR 13 3HB TYR 13 -6.593 -5.073 -5.845 115 HD1 TYR 13 HD1 TYR 13 -5.696 -3.757 -2.534 116 HD2 TYR 13 HD2 TYR 13 -8.629 -3.760 -5.678 117 HE1 TYR 13 HE1 TYR 13 -7.387 -2.858 -0.950 118 HE2 TYR 13 HE2 TYR 13 -10.324 -2.866 -4.119 119 HH TYR 13 HH TYR 13 -10.777 -2.280 -1.897 Start of MODEL 6 1 H1 ARG 1 H1 ARG 1 -4.398 -4.188 9.985 2 H2 ARG 1 H2 ARG 1 -4.335 -2.537 10.090 3 H3 ARG 1 H3 ARG 1 -5.319 -3.273 8.987 4 HA ARG 1 HA ARG 1 -3.397 -2.457 7.831 5 HB2 ARG 1 2HB ARG 1 -1.980 -4.080 9.985 6 HB3 ARG 1 3HB ARG 1 -1.199 -3.671 8.451 7 HG2 ARG 1 2HG ARG 1 -1.458 -1.289 8.866 8 HG3 ARG 1 3HG ARG 1 -2.386 -1.598 10.347 9 HD2 ARG 1 2HD ARG 1 -0.438 -2.685 11.374 10 HD3 ARG 1 3HD ARG 1 0.517 -2.417 9.899 11 HE ARG 1 HE ARG 1 -0.325 0.092 10.500 12 HH11 ARG 1 2HH2 ARG 1 1.381 -2.362 12.389 13 HH12 ARG 1 1HH2 ARG 1 2.169 -1.235 13.432 14 HH21 ARG 1 1HH1 ARG 1 0.728 1.623 11.885 15 HH22 ARG 1 2HH1 ARG 1 1.797 1.079 13.118 16 H LYS 2 H LYS 2 -3.535 -3.561 5.819 17 HA LYS 2 HA LYS 2 -3.272 -6.420 5.781 18 HB2 LYS 2 2HB LYS 2 -5.446 -7.007 4.981 19 HB3 LYS 2 3HB LYS 2 -5.676 -6.092 6.452 20 HG2 LYS 2 2HG LYS 2 -7.279 -5.117 5.154 21 HG3 LYS 2 3HG LYS 2 -5.942 -4.017 4.825 22 HD2 LYS 2 2HD LYS 2 -6.095 -4.496 2.602 23 HD3 LYS 2 3HD LYS 2 -5.789 -6.199 2.944 24 HE2 LYS 2 2HE LYS 2 -7.861 -6.151 1.802 25 HE3 LYS 2 3HE LYS 2 -8.214 -6.512 3.491 26 HZ1 LYS 2 3HZ LYS 2 -9.721 -4.865 2.590 27 HZ2 LYS 2 1HZ LYS 2 -8.838 -4.211 3.805 28 HZ3 LYS 2 2HZ LYS 2 -8.480 -3.838 2.248 29 H ARG 3 H ARG 3 -2.952 -7.118 3.557 30 HA ARG 3 HA ARG 3 -1.704 -6.938 1.728 31 HB2 ARG 3 2HB ARG 3 -3.506 -4.557 1.231 32 HB3 ARG 3 3HB ARG 3 -2.296 -5.103 0.070 33 HG2 ARG 3 2HG ARG 3 -3.421 -7.427 0.213 34 HG3 ARG 3 3HG ARG 3 -4.762 -6.583 1.005 35 HD2 ARG 3 2HD ARG 3 -4.725 -4.947 -0.959 36 HD3 ARG 3 3HD ARG 3 -3.580 -6.025 -1.742 37 HE ARG 3 HE ARG 3 -5.280 -7.391 -2.349 38 HH11 ARG 3 2HH2 ARG 3 -6.518 -5.079 -0.030 39 HH12 ARG 3 1HH2 ARG 3 -8.179 -5.307 -0.524 40 HH21 ARG 3 1HH1 ARG 3 -7.354 -7.663 -2.952 41 HH22 ARG 3 2HH1 ARG 3 -8.716 -7.087 -2.039 42 H ILE 4 H ILE 4 -0.316 -5.044 0.380 43 HA ILE 4 HA ILE 4 1.069 -3.406 2.355 44 HB ILE 4 HB ILE 4 2.701 -5.067 0.416 45 HG12 ILE 4 2HG1 ILE 4 3.388 -6.410 2.499 46 HG13 ILE 4 3HG1 ILE 4 1.902 -5.821 3.262 47 HG21 ILE 4 1HG2 ILE 4 4.499 -4.578 2.053 48 HG22 ILE 4 2HG2 ILE 4 3.835 -3.114 1.354 49 HG23 ILE 4 3HG2 ILE 4 3.359 -3.609 3.005 50 HD11 ILE 4 3HD1 ILE 4 0.601 -7.188 1.938 51 HD12 ILE 4 1HD1 ILE 4 1.665 -7.002 0.524 52 HD13 ILE 4 2HD1 ILE 4 2.099 -8.124 1.833 53 H HIS 5 H HIS 5 2.358 -1.687 1.270 54 HA HIS 5 HA HIS 5 1.886 -1.291 -1.496 55 HB2 HIS 5 2HB HIS 5 0.721 0.962 -0.994 56 HB3 HIS 5 3HB HIS 5 -0.163 -0.517 -1.177 57 HD1 HIS 5 1HD HIS 5 0.056 2.334 1.215 58 HD2 HIS 5 2HD HIS 5 -0.895 -1.763 1.161 59 HE1 HIS 5 1HE HIS 5 -1.576 1.958 3.102 60 H ILE 6 H ILE 6 2.497 1.174 -1.853 61 HA ILE 6 HA ILE 6 5.202 1.564 -0.842 62 HB ILE 6 HB ILE 6 3.585 3.093 -2.929 63 HG12 ILE 6 2HG1 ILE 6 5.200 1.666 -4.414 64 HG13 ILE 6 3HG1 ILE 6 5.308 0.599 -3.035 65 HG21 ILE 6 1HG2 ILE 6 6.586 2.933 -2.348 66 HG22 ILE 6 2HG2 ILE 6 5.891 3.641 -3.818 67 HG23 ILE 6 3HG2 ILE 6 5.559 4.392 -2.283 68 HD11 ILE 6 3HD1 ILE 6 2.578 1.386 -4.153 69 HD12 ILE 6 1HD1 ILE 6 3.555 0.150 -4.972 70 HD13 ILE 6 2HD1 ILE 6 3.024 -0.113 -3.315 71 H GLY 7 H GLY 7 5.692 3.916 -0.328 72 HA2 GLY 7 2HA GLY 7 4.663 4.840 2.029 73 HA3 GLY 7 3HA GLY 7 5.425 5.911 0.851 74 HA PRO 8 HA PRO 8 1.326 7.715 0.327 75 HB2 PRO 8 2HB PRO 8 1.413 8.854 -2.129 76 HB3 PRO 8 3HB PRO 8 2.542 9.366 -0.840 77 HG2 PRO 8 2HG PRO 8 3.058 7.370 -3.073 78 HG3 PRO 8 3HG PRO 8 4.064 8.777 -2.598 79 HD2 PRO 8 2HD PRO 8 4.530 6.214 -1.702 80 HD3 PRO 8 3HD PRO 8 4.902 7.657 -0.712 81 H GLY 9 H GLY 9 1.791 4.763 -0.517 82 HA2 GLY 9 2HA GLY 9 -0.192 4.446 -2.696 83 HA3 GLY 9 3HA GLY 9 0.951 3.215 -2.104 84 H ARG 10 H ARG 10 -1.446 2.319 -2.138 85 HA ARG 10 HA ARG 10 -2.663 2.717 0.567 86 HB2 ARG 10 2HB ARG 10 -4.897 2.539 -0.864 87 HB3 ARG 10 3HB ARG 10 -4.050 4.008 -0.445 88 HG2 ARG 10 2HG ARG 10 -4.826 4.063 -2.756 89 HG3 ARG 10 3HG ARG 10 -3.094 4.259 -2.631 90 HD2 ARG 10 2HD ARG 10 -3.729 2.840 -4.547 91 HD3 ARG 10 3HD ARG 10 -2.704 1.979 -3.428 92 HE ARG 10 HE ARG 10 -4.317 0.424 -3.144 93 HH11 ARG 10 2HH2 ARG 10 -5.862 3.330 -4.439 94 HH12 ARG 10 1HH2 ARG 10 -7.369 2.553 -4.770 95 HH21 ARG 10 1HH1 ARG 10 -6.275 -0.620 -3.594 96 HH22 ARG 10 2HH1 ARG 10 -7.601 0.229 -4.270 97 H ALA 11 H ALA 11 -2.304 0.524 -2.071 98 HA ALA 11 HA ALA 11 -1.967 -1.810 -0.716 99 HB1 ALA 11 1HB ALA 11 -4.081 -1.841 0.347 100 HB2 ALA 11 2HB ALA 11 -4.913 -1.260 -1.143 101 HB3 ALA 11 3HB ALA 11 -4.253 -2.912 -1.043 102 H PHE 12 H PHE 12 -1.472 -3.427 -2.207 103 HA PHE 12 HA PHE 12 -1.490 -2.777 -4.939 104 HB2 PHE 12 2HB PHE 12 -0.696 -5.041 -5.327 105 HB3 PHE 12 3HB PHE 12 0.121 -4.316 -3.958 106 HD1 PHE 12 1HD PHE 12 -2.475 -6.801 -4.958 107 HD2 PHE 12 2HD PHE 12 0.081 -5.373 -1.800 108 HE1 PHE 12 1HE PHE 12 -3.038 -8.790 -3.615 109 HE2 PHE 12 2HE PHE 12 -0.479 -7.392 -0.449 110 HZ PHE 12 HZ PHE 12 -2.036 -9.099 -1.351 111 H TYR 13 H TYR 13 -3.828 -4.277 -3.088 112 HA TYR 13 HA TYR 13 -5.941 -5.038 -3.319 113 HB2 TYR 13 2HB TYR 13 -5.777 -3.301 -5.729 114 HB3 TYR 13 3HB TYR 13 -7.013 -4.531 -5.661 115 HD1 TYR 13 HD1 TYR 13 -6.126 -3.176 -2.377 116 HD2 TYR 13 HD2 TYR 13 -8.594 -2.594 -5.855 117 HE1 TYR 13 HE1 TYR 13 -7.677 -1.775 -1.036 118 HE2 TYR 13 HE2 TYR 13 -10.141 -1.187 -4.534 119 HH TYR 13 HH TYR 13 -10.640 -0.323 -2.386 Start of MODEL 7 1 H1 ARG 1 H1 ARG 1 -3.673 -9.780 9.692 2 H2 ARG 1 H2 ARG 1 -2.535 -10.970 9.510 3 H3 ARG 1 H3 ARG 1 -2.134 -9.387 9.288 4 HA ARG 1 HA ARG 1 -2.352 -10.405 7.141 5 HB2 ARG 1 2HB ARG 1 -5.135 -11.071 8.198 6 HB3 ARG 1 3HB ARG 1 -4.688 -11.164 6.488 7 HG2 ARG 1 2HG ARG 1 -3.072 -12.909 6.905 8 HG3 ARG 1 3HG ARG 1 -3.195 -12.694 8.651 9 HD2 ARG 1 2HD ARG 1 -5.845 -13.232 7.895 10 HD3 ARG 1 3HD ARG 1 -4.896 -14.262 6.830 11 HE ARG 1 HE ARG 1 -4.196 -15.528 8.610 12 HH11 ARG 1 2HH2 ARG 1 -6.023 -12.760 9.830 13 HH12 ARG 1 1HH2 ARG 1 -5.875 -13.188 11.495 14 HH21 ARG 1 1HH1 ARG 1 -4.037 -16.156 10.851 15 HH22 ARG 1 2HH1 ARG 1 -4.761 -15.188 12.076 16 H LYS 2 H LYS 2 -2.379 -8.550 5.836 17 HA LYS 2 HA LYS 2 -4.678 -6.873 5.779 18 HB2 LYS 2 2HB LYS 2 -3.666 -4.780 6.428 19 HB3 LYS 2 3HB LYS 2 -3.606 -5.877 7.786 20 HG2 LYS 2 2HG LYS 2 -1.325 -5.854 7.887 21 HG3 LYS 2 3HG LYS 2 -1.154 -6.045 6.147 22 HD2 LYS 2 2HD LYS 2 -0.261 -3.941 6.373 23 HD3 LYS 2 3HD LYS 2 -1.931 -3.527 6.038 24 HE2 LYS 2 2HE LYS 2 -1.719 -2.190 7.819 25 HE3 LYS 2 3HE LYS 2 -2.111 -3.657 8.729 26 HZ1 LYS 2 3HZ LYS 2 -0.153 -2.524 9.585 27 HZ2 LYS 2 1HZ LYS 2 0.280 -4.004 9.004 28 HZ3 LYS 2 2HZ LYS 2 0.607 -2.644 8.136 29 H ARG 3 H ARG 3 -3.764 -4.805 4.222 30 HA ARG 3 HA ARG 3 -2.412 -6.228 1.984 31 HB2 ARG 3 2HB ARG 3 -3.952 -3.585 2.043 32 HB3 ARG 3 3HB ARG 3 -3.090 -4.232 0.653 33 HG2 ARG 3 2HG ARG 3 -5.241 -4.888 0.184 34 HG3 ARG 3 3HG ARG 3 -4.511 -6.342 0.858 35 HD2 ARG 3 2HD ARG 3 -6.717 -6.083 1.747 36 HD3 ARG 3 3HD ARG 3 -5.570 -5.820 3.056 37 HE ARG 3 HE ARG 3 -6.099 -3.305 1.958 38 HH11 ARG 3 2HH2 ARG 3 -7.997 -5.843 3.489 39 HH12 ARG 3 1HH2 ARG 3 -9.215 -4.793 4.122 40 HH21 ARG 3 1HH1 ARG 3 -7.740 -1.857 2.752 41 HH22 ARG 3 2HH1 ARG 3 -9.080 -2.476 3.640 42 H ILE 4 H ILE 4 -0.749 -4.704 0.770 43 HA ILE 4 HA ILE 4 0.629 -2.964 2.677 44 HB ILE 4 HB ILE 4 2.284 -4.904 1.052 45 HG12 ILE 4 2HG1 ILE 4 2.721 -6.042 3.322 46 HG13 ILE 4 3HG1 ILE 4 1.208 -5.306 3.879 47 HG21 ILE 4 1HG2 ILE 4 3.430 -2.897 1.911 48 HG22 ILE 4 2HG2 ILE 4 2.831 -3.256 3.554 49 HG23 ILE 4 3HG2 ILE 4 3.985 -4.335 2.747 50 HD11 ILE 4 3HD1 ILE 4 -0.056 -6.697 2.504 51 HD12 ILE 4 1HD1 ILE 4 1.234 -6.839 1.287 52 HD13 ILE 4 2HD1 ILE 4 1.326 -7.755 2.810 53 H HIS 5 H HIS 5 2.015 -1.381 1.603 54 HA HIS 5 HA HIS 5 1.855 -1.225 -1.226 55 HB2 HIS 5 2HB HIS 5 0.751 1.113 -1.027 56 HB3 HIS 5 3HB HIS 5 -0.176 -0.341 -1.197 57 HD1 HIS 5 1HD HIS 5 -0.108 2.683 0.966 58 HD2 HIS 5 2HD HIS 5 -1.200 -1.376 1.140 59 HE1 HIS 5 1HE HIS 5 -1.953 2.516 2.674 60 H ILE 6 H ILE 6 2.612 1.171 -1.725 61 HA ILE 6 HA ILE 6 5.228 1.532 -0.494 62 HB ILE 6 HB ILE 6 3.893 2.932 -2.856 63 HG12 ILE 6 2HG1 ILE 6 5.582 1.294 -4.034 64 HG13 ILE 6 3HG1 ILE 6 5.460 0.352 -2.569 65 HG21 ILE 6 1HG2 ILE 6 6.283 3.304 -3.571 66 HG22 ILE 6 2HG2 ILE 6 5.863 4.194 -2.134 67 HG23 ILE 6 3HG2 ILE 6 6.819 2.692 -1.994 68 HD11 ILE 6 3HD1 ILE 6 3.142 -0.200 -3.044 69 HD12 ILE 6 1HD1 ILE 6 2.961 1.201 -4.117 70 HD13 ILE 6 2HD1 ILE 6 3.917 -0.205 -4.623 71 H GLY 7 H GLY 7 5.808 3.880 -0.135 72 HA2 GLY 7 2HA GLY 7 4.622 5.081 2.013 73 HA3 GLY 7 3HA GLY 7 5.551 5.991 0.819 74 HA PRO 8 HA PRO 8 1.624 7.923 -0.265 75 HB2 PRO 8 2HB PRO 8 2.046 8.900 -2.750 76 HB3 PRO 8 3HB PRO 8 3.081 9.421 -1.389 77 HG2 PRO 8 2HG PRO 8 3.661 7.209 -3.399 78 HG3 PRO 8 3HG PRO 8 4.704 8.608 -2.980 79 HD2 PRO 8 2HD PRO 8 4.980 6.154 -1.787 80 HD3 PRO 8 3HD PRO 8 5.272 7.673 -0.888 81 H GLY 9 H GLY 9 1.770 4.958 -0.596 82 HA2 GLY 9 2HA GLY 9 0.184 4.500 -3.074 83 HA3 GLY 9 3HA GLY 9 1.191 3.287 -2.247 84 H ARG 10 H ARG 10 -1.288 2.509 -2.542 85 HA ARG 10 HA ARG 10 -2.739 3.174 -0.009 86 HB2 ARG 10 2HB ARG 10 -4.835 2.916 -1.600 87 HB3 ARG 10 3HB ARG 10 -3.972 4.398 -1.273 88 HG2 ARG 10 2HG ARG 10 -4.558 4.229 -3.627 89 HG3 ARG 10 3HG ARG 10 -2.842 4.387 -3.374 90 HD2 ARG 10 2HD ARG 10 -3.328 2.834 -5.197 91 HD3 ARG 10 3HD ARG 10 -2.450 2.045 -3.912 92 HE ARG 10 HE ARG 10 -4.111 0.517 -3.757 93 HH11 ARG 10 2HH2 ARG 10 -5.594 3.433 -5.104 94 HH12 ARG 10 1HH2 ARG 10 -6.988 2.603 -5.704 95 HH21 ARG 10 1HH1 ARG 10 -5.726 -0.578 -5.022 96 HH22 ARG 10 2HH1 ARG 10 -7.148 0.252 -5.429 97 H ALA 11 H ALA 11 -2.218 0.735 -2.391 98 HA ALA 11 HA ALA 11 -2.099 -1.481 -0.824 99 HB1 ALA 11 1HB ALA 11 -4.312 -1.335 0.016 100 HB2 ALA 11 2HB ALA 11 -4.960 -0.897 -1.611 101 HB3 ALA 11 3HB ALA 11 -4.384 -2.553 -1.257 102 H PHE 12 H PHE 12 -2.111 -3.452 -2.096 103 HA PHE 12 HA PHE 12 -1.422 -2.952 -4.843 104 HB2 PHE 12 2HB PHE 12 -0.984 -5.412 -4.822 105 HB3 PHE 12 3HB PHE 12 -0.137 -4.503 -3.570 106 HD1 PHE 12 2HD PHE 12 -3.318 -6.499 -4.070 107 HD2 PHE 12 1HD PHE 12 -0.109 -5.392 -1.407 108 HE1 PHE 12 2HE PHE 12 -4.220 -8.023 -2.356 109 HE2 PHE 12 1HE PHE 12 -0.987 -6.991 0.286 110 HZ PHE 12 HZ PHE 12 -3.055 -8.282 -0.173 111 H TYR 13 H TYR 13 -4.326 -3.427 -3.495 112 HA TYR 13 HA TYR 13 -5.835 -5.003 -5.343 113 HB2 TYR 13 2HB TYR 13 -6.626 -2.322 -4.136 114 HB3 TYR 13 3HB TYR 13 -7.709 -3.458 -4.907 115 HD1 TYR 13 HD1 TYR 13 -7.431 -5.978 -3.802 116 HD2 TYR 13 HD2 TYR 13 -6.891 -2.178 -1.893 117 HE1 TYR 13 HE1 TYR 13 -8.354 -6.928 -1.712 118 HE2 TYR 13 HE2 TYR 13 -7.868 -3.076 0.214 119 HH TYR 13 HH TYR 13 -9.305 -6.317 0.380 Start of MODEL 8 1 H1 ARG 1 H1 ARG 1 -5.126 -11.676 6.810 2 H2 ARG 1 H2 ARG 1 -4.011 -12.386 7.812 3 H3 ARG 1 H3 ARG 1 -4.824 -11.025 8.277 4 HA ARG 1 HA ARG 1 -2.621 -10.411 7.663 5 HB2 ARG 1 2HB ARG 1 -3.357 -11.898 5.121 6 HB3 ARG 1 3HB ARG 1 -2.177 -10.583 5.089 7 HG2 ARG 1 2HG ARG 1 -0.842 -11.715 6.851 8 HG3 ARG 1 3HG ARG 1 -1.959 -13.093 6.794 9 HD2 ARG 1 2HD ARG 1 -1.415 -13.399 4.367 10 HD3 ARG 1 3HD ARG 1 -0.331 -12.009 4.448 11 HE ARG 1 HE ARG 1 1.277 -13.258 5.441 12 HH11 ARG 1 2HH2 ARG 1 -1.717 -15.136 5.469 13 HH12 ARG 1 1HH2 ARG 1 -0.997 -16.573 6.099 14 HH21 ARG 1 1HH1 ARG 1 2.275 -15.197 6.242 15 HH22 ARG 1 2HH1 ARG 1 1.329 -16.609 6.517 16 H LYS 2 H LYS 2 -2.169 -8.482 6.152 17 HA LYS 2 HA LYS 2 -4.673 -7.033 5.538 18 HB2 LYS 2 2HB LYS 2 -2.266 -6.100 7.164 19 HB3 LYS 2 3HB LYS 2 -3.364 -4.973 6.375 20 HG2 LYS 2 2HG LYS 2 -5.071 -6.802 7.705 21 HG3 LYS 2 3HG LYS 2 -3.763 -6.506 8.852 22 HD2 LYS 2 2HD LYS 2 -4.211 -4.138 8.869 23 HD3 LYS 2 3HD LYS 2 -5.211 -4.252 7.403 24 HE2 LYS 2 2HE LYS 2 -6.778 -5.775 8.696 25 HE3 LYS 2 3HE LYS 2 -5.892 -5.333 10.164 26 HZ1 LYS 2 3HZ LYS 2 -7.273 -3.438 8.358 27 HZ2 LYS 2 1HZ LYS 2 -7.849 -3.958 9.804 28 HZ3 LYS 2 2HZ LYS 2 -6.491 -3.033 9.747 29 H ARG 3 H ARG 3 -3.743 -4.884 4.287 30 HA ARG 3 HA ARG 3 -2.400 -6.102 1.942 31 HB2 ARG 3 2HB ARG 3 -4.178 -3.634 2.281 32 HB3 ARG 3 3HB ARG 3 -3.184 -3.916 0.847 33 HG2 ARG 3 2HG ARG 3 -5.276 -4.783 0.243 34 HG3 ARG 3 3HG ARG 3 -4.281 -6.182 0.610 35 HD2 ARG 3 2HD ARG 3 -5.473 -5.698 3.061 36 HD3 ARG 3 3HD ARG 3 -6.720 -5.149 1.969 37 HE ARG 3 HE ARG 3 -6.176 -7.481 0.833 38 HH11 ARG 3 2HH2 ARG 3 -6.829 -6.717 4.199 39 HH12 ARG 3 1HH2 ARG 3 -6.910 -8.360 4.755 40 HH21 ARG 3 1HH1 ARG 3 -6.575 -9.690 1.465 41 HH22 ARG 3 2HH1 ARG 3 -7.031 -10.055 3.088 42 H ILE 4 H ILE 4 -0.761 -4.636 0.850 43 HA ILE 4 HA ILE 4 0.605 -2.884 2.747 44 HB ILE 4 HB ILE 4 2.258 -4.840 1.141 45 HG12 ILE 4 2HG1 ILE 4 2.655 -5.998 3.412 46 HG13 ILE 4 3HG1 ILE 4 1.134 -5.262 3.945 47 HG21 ILE 4 1HG2 ILE 4 3.401 -2.846 2.020 48 HG22 ILE 4 2HG2 ILE 4 2.777 -3.200 3.654 49 HG23 ILE 4 3HG2 ILE 4 3.939 -4.287 2.868 50 HD11 ILE 4 3HD1 ILE 4 1.246 -6.797 1.349 51 HD12 ILE 4 1HD1 ILE 4 1.223 -7.694 2.887 52 HD13 ILE 4 2HD1 ILE 4 -0.106 -6.602 2.486 53 H HIS 5 H HIS 5 1.996 -1.322 1.648 54 HA HIS 5 HA HIS 5 1.841 -1.219 -1.188 55 HB2 HIS 5 2HB HIS 5 0.752 1.133 -1.019 56 HB3 HIS 5 3HB HIS 5 -0.179 -0.319 -1.179 57 HD1 HIS 5 1HD HIS 5 -0.113 2.726 0.953 58 HD2 HIS 5 2HD HIS 5 -1.220 -1.327 1.167 59 HE1 HIS 5 1HE HIS 5 -1.965 2.581 2.659 60 H ILE 6 H ILE 6 2.611 1.171 -1.718 61 HA ILE 6 HA ILE 6 5.226 1.520 -0.480 62 HB ILE 6 HB ILE 6 3.912 2.908 -2.861 63 HG12 ILE 6 2HG1 ILE 6 5.580 1.252 -4.023 64 HG13 ILE 6 3HG1 ILE 6 5.478 0.330 -2.542 65 HG21 ILE 6 1HG2 ILE 6 5.888 4.163 -2.140 66 HG22 ILE 6 2HG2 ILE 6 6.829 2.656 -1.970 67 HG23 ILE 6 3HG2 ILE 6 6.316 3.250 -3.560 68 HD11 ILE 6 3HD1 ILE 6 2.941 1.141 -4.036 69 HD12 ILE 6 1HD1 ILE 6 3.911 -0.236 -4.594 70 HD13 ILE 6 2HD1 ILE 6 3.183 -0.272 -2.993 71 H GLY 7 H GLY 7 5.812 3.877 -0.139 72 HA2 GLY 7 2HA GLY 7 4.614 5.084 2.002 73 HA3 GLY 7 3HA GLY 7 5.551 5.993 0.814 74 HA PRO 8 HA PRO 8 1.640 7.936 -0.302 75 HB2 PRO 8 2HB PRO 8 2.051 8.845 -2.819 76 HB3 PRO 8 3HB PRO 8 3.083 9.402 -1.469 77 HG2 PRO 8 2HG PRO 8 3.671 7.165 -3.444 78 HG3 PRO 8 3HG PRO 8 4.716 8.559 -3.021 79 HD2 PRO 8 2HD PRO 8 4.953 6.098 -1.823 80 HD3 PRO 8 3HD PRO 8 5.286 7.619 -0.940 81 H GLY 9 H GLY 9 1.913 4.914 -0.738 82 HA2 GLY 9 2HA GLY 9 0.215 4.480 -3.135 83 HA3 GLY 9 3HA GLY 9 1.209 3.258 -2.306 84 H ARG 10 H ARG 10 -1.254 2.496 -2.555 85 HA ARG 10 HA ARG 10 -2.709 3.220 -0.041 86 HB2 ARG 10 2HB ARG 10 -4.799 2.953 -1.647 87 HB3 ARG 10 3HB ARG 10 -3.932 4.432 -1.327 88 HG2 ARG 10 2HG ARG 10 -4.496 4.237 -3.686 89 HG3 ARG 10 3HG ARG 10 -2.781 4.395 -3.419 90 HD2 ARG 10 2HD ARG 10 -3.262 2.816 -5.227 91 HD3 ARG 10 3HD ARG 10 -2.395 2.042 -3.927 92 HE ARG 10 HE ARG 10 -4.067 0.528 -3.749 93 HH11 ARG 10 2HH2 ARG 10 -5.491 3.420 -5.207 94 HH12 ARG 10 1HH2 ARG 10 -6.916 2.604 -5.751 95 HH21 ARG 10 1HH1 ARG 10 -5.742 -0.572 -4.899 96 HH22 ARG 10 2HH1 ARG 10 -7.139 0.273 -5.358 97 H ALA 11 H ALA 11 -2.194 0.741 -2.382 98 HA ALA 11 HA ALA 11 -2.105 -1.453 -0.784 99 HB1 ALA 11 1HB ALA 11 -4.954 -0.864 -1.610 100 HB2 ALA 11 2HB ALA 11 -4.390 -2.516 -1.219 101 HB3 ALA 11 3HB ALA 11 -4.331 -1.276 0.031 102 H PHE 12 H PHE 12 -2.138 -3.449 -2.038 103 HA PHE 12 HA PHE 12 -1.527 -2.976 -4.828 104 HB2 PHE 12 2HB PHE 12 -0.997 -5.388 -4.801 105 HB3 PHE 12 3HB PHE 12 -0.173 -4.480 -3.533 106 HD1 PHE 12 1HD PHE 12 -3.217 -6.637 -4.118 107 HD2 PHE 12 2HD PHE 12 -0.184 -5.334 -1.344 108 HE1 PHE 12 1HE PHE 12 -4.060 -8.244 -2.450 109 HE2 PHE 12 2HE PHE 12 -1.003 -7.001 0.311 110 HZ PHE 12 HZ PHE 12 -2.951 -8.439 -0.227 111 H TYR 13 H TYR 13 -4.347 -3.442 -3.334 112 HA TYR 13 HA TYR 13 -5.969 -5.005 -5.103 113 HB2 TYR 13 2HB TYR 13 -6.599 -2.291 -3.868 114 HB3 TYR 13 3HB TYR 13 -7.764 -3.358 -4.618 115 HD1 TYR 13 HD2 TYR 13 -7.507 -5.925 -3.538 116 HD2 TYR 13 HD1 TYR 13 -6.879 -2.144 -1.621 117 HE1 TYR 13 HE2 TYR 13 -8.457 -6.854 -1.427 118 HE2 TYR 13 HE1 TYR 13 -7.834 -3.021 0.496 119 HH TYR 13 HH TYR 13 -9.263 -4.788 1.311 Start of MODEL 9 1 H1 ARG 1 H1 ARG 1 -1.823 -9.100 8.832 2 H2 ARG 1 H2 ARG 1 -0.311 -9.050 9.473 3 H3 ARG 1 H3 ARG 1 -1.173 -7.660 9.295 4 HA ARG 1 HA ARG 1 0.523 -7.809 7.649 5 HB2 ARG 1 2HB ARG 1 -0.658 -10.510 7.284 6 HB3 ARG 1 3HB ARG 1 -0.252 -9.657 5.787 7 HG2 ARG 1 2HG ARG 1 2.010 -9.543 6.251 8 HG3 ARG 1 3HG ARG 1 1.791 -9.643 8.007 9 HD2 ARG 1 2HD ARG 1 1.307 -11.977 7.932 10 HD3 ARG 1 3HD ARG 1 1.188 -11.981 6.160 11 HE ARG 1 HE ARG 1 3.714 -11.114 6.509 12 HH11 ARG 1 2HH2 ARG 1 2.019 -13.892 7.906 13 HH12 ARG 1 1HH2 ARG 1 3.413 -14.907 7.964 14 HH21 ARG 1 1HH1 ARG 1 5.588 -12.483 6.548 15 HH22 ARG 1 2HH1 ARG 1 5.476 -14.084 7.167 16 H LYS 2 H LYS 2 -2.940 -8.623 6.851 17 HA LYS 2 HA LYS 2 -4.371 -7.557 5.547 18 HB2 LYS 2 2HB LYS 2 -4.788 -5.244 5.919 19 HB3 LYS 2 3HB LYS 2 -4.358 -6.021 7.435 20 HG2 LYS 2 2HG LYS 2 -2.367 -4.892 7.663 21 HG3 LYS 2 3HG LYS 2 -2.186 -4.569 5.938 22 HD2 LYS 2 2HD LYS 2 -4.439 -3.256 7.462 23 HD3 LYS 2 3HD LYS 2 -2.779 -2.626 7.530 24 HE2 LYS 2 2HE LYS 2 -2.760 -2.738 4.976 25 HE3 LYS 2 3HE LYS 2 -4.516 -2.949 5.051 26 HZ1 LYS 2 3HZ LYS 2 -4.637 -0.799 6.133 27 HZ2 LYS 2 1HZ LYS 2 -2.993 -0.663 6.136 28 HZ3 LYS 2 2HZ LYS 2 -3.798 -0.660 4.716 29 H ARG 3 H ARG 3 -3.886 -4.921 4.143 30 HA ARG 3 HA ARG 3 -2.473 -6.082 1.810 31 HB2 ARG 3 2HB ARG 3 -4.391 -3.737 2.194 32 HB3 ARG 3 3HB ARG 3 -3.273 -3.773 0.827 33 HG2 ARG 3 2HG ARG 3 -5.255 -4.735 -0.004 34 HG3 ARG 3 3HG ARG 3 -4.117 -6.048 0.226 35 HD2 ARG 3 2HD ARG 3 -5.418 -6.130 2.638 36 HD3 ARG 3 3HD ARG 3 -6.686 -5.458 1.633 37 HE ARG 3 HE ARG 3 -5.438 -7.711 0.361 38 HH11 ARG 3 2HH2 ARG 3 -7.843 -6.853 2.764 39 HH12 ARG 3 1HH2 ARG 3 -8.412 -8.463 3.049 40 HH21 ARG 3 1HH1 ARG 3 -6.226 -9.890 0.616 41 HH22 ARG 3 2HH1 ARG 3 -7.520 -10.223 1.705 42 H ILE 4 H ILE 4 -0.725 -4.805 0.818 43 HA ILE 4 HA ILE 4 0.565 -2.969 2.725 44 HB ILE 4 HB ILE 4 2.164 -4.982 1.124 45 HG12 ILE 4 2HG1 ILE 4 2.576 -6.025 3.478 46 HG13 ILE 4 3HG1 ILE 4 1.043 -5.273 3.946 47 HG21 ILE 4 1HG2 ILE 4 3.374 -2.974 1.902 48 HG22 ILE 4 2HG2 ILE 4 2.794 -3.267 3.564 49 HG23 ILE 4 3HG2 ILE 4 3.909 -4.401 2.776 50 HD11 ILE 4 3HD1 ILE 4 1.014 -7.716 3.119 51 HD12 ILE 4 1HD1 ILE 4 -0.148 -6.619 2.372 52 HD13 ILE 4 2HD1 ILE 4 1.337 -7.052 1.498 53 H HIS 5 H HIS 5 1.944 -1.371 1.675 54 HA HIS 5 HA HIS 5 1.803 -1.226 -1.159 55 HB2 HIS 5 2HB HIS 5 0.718 1.123 -0.958 56 HB3 HIS 5 3HB HIS 5 -0.211 -0.325 -1.159 57 HD1 HIS 5 1HD HIS 5 -0.204 2.682 1.000 58 HD2 HIS 5 2HD HIS 5 -1.283 -1.373 1.157 59 HE1 HIS 5 1HE HIS 5 -2.081 2.517 2.668 60 H ILE 6 H ILE 6 2.589 1.144 -1.674 61 HA ILE 6 HA ILE 6 5.200 1.484 -0.424 62 HB ILE 6 HB ILE 6 3.901 2.895 -2.801 63 HG12 ILE 6 2HG1 ILE 6 5.575 1.227 -3.960 64 HG13 ILE 6 3HG1 ILE 6 5.423 0.292 -2.492 65 HG21 ILE 6 1HG2 ILE 6 6.302 3.232 -3.494 66 HG22 ILE 6 2HG2 ILE 6 5.886 4.125 -2.058 67 HG23 ILE 6 3HG2 ILE 6 6.816 2.608 -1.916 68 HD11 ILE 6 3HD1 ILE 6 3.893 -0.255 -4.555 69 HD12 ILE 6 1HD1 ILE 6 3.093 -0.217 -2.988 70 HD13 ILE 6 2HD1 ILE 6 2.959 1.176 -4.077 71 H GLY 7 H GLY 7 5.795 3.820 -0.055 72 HA2 GLY 7 2HA GLY 7 4.586 5.033 2.077 73 HA3 GLY 7 3HA GLY 7 5.543 5.936 0.900 74 HA PRO 8 HA PRO 8 1.648 7.896 -0.253 75 HB2 PRO 8 2HB PRO 8 2.123 8.869 -2.730 76 HB3 PRO 8 3HB PRO 8 3.141 9.379 -1.352 77 HG2 PRO 8 2HG PRO 8 3.729 7.158 -3.350 78 HG3 PRO 8 3HG PRO 8 4.781 8.548 -2.919 79 HD2 PRO 8 2HD PRO 8 5.016 6.096 -1.714 80 HD3 PRO 8 3HD PRO 8 5.302 7.616 -0.814 81 H GLY 9 H GLY 9 1.757 4.933 -0.570 82 HA2 GLY 9 2HA GLY 9 0.215 4.490 -3.080 83 HA3 GLY 9 3HA GLY 9 1.202 3.268 -2.243 84 H ARG 10 H ARG 10 -1.290 2.522 -2.591 85 HA ARG 10 HA ARG 10 -2.767 3.185 -0.072 86 HB2 ARG 10 2HB ARG 10 -4.843 2.893 -1.679 87 HB3 ARG 10 3HB ARG 10 -4.000 4.384 -1.353 88 HG2 ARG 10 2HG ARG 10 -4.562 4.199 -3.712 89 HG3 ARG 10 3HG ARG 10 -2.848 4.372 -3.445 90 HD2 ARG 10 2HD ARG 10 -3.294 2.811 -5.264 91 HD3 ARG 10 3HD ARG 10 -2.441 2.023 -3.963 92 HE ARG 10 HE ARG 10 -4.110 0.498 -3.831 93 HH11 ARG 10 2HH2 ARG 10 -5.555 3.404 -5.235 94 HH12 ARG 10 1HH2 ARG 10 -6.923 2.569 -5.884 95 HH21 ARG 10 1HH1 ARG 10 -5.700 -0.618 -5.112 96 HH22 ARG 10 2HH1 ARG 10 -7.085 0.216 -5.613 97 H ALA 11 H ALA 11 -2.241 0.725 -2.452 98 HA ALA 11 HA ALA 11 -2.130 -1.476 -0.849 99 HB1 ALA 11 1HB ALA 11 -4.364 -1.314 -0.042 100 HB2 ALA 11 2HB ALA 11 -4.981 -0.897 -1.685 101 HB3 ALA 11 3HB ALA 11 -4.410 -2.547 -1.299 102 H PHE 12 H PHE 12 -2.134 -3.464 -2.114 103 HA PHE 12 HA PHE 12 -1.481 -2.960 -4.882 104 HB2 PHE 12 2HB PHE 12 -0.923 -5.365 -4.865 105 HB3 PHE 12 3HB PHE 12 -0.141 -4.455 -3.575 106 HD1 PHE 12 2HD PHE 12 -3.160 -6.637 -4.221 107 HD2 PHE 12 1HD PHE 12 -0.149 -5.357 -1.410 108 HE1 PHE 12 2HE PHE 12 -3.975 -8.302 -2.600 109 HE2 PHE 12 1HE PHE 12 -0.942 -7.083 0.200 110 HZ PHE 12 HZ PHE 12 -2.855 -8.545 -0.383 111 H TYR 13 H TYR 13 -4.339 -3.475 -3.477 112 HA TYR 13 HA TYR 13 -5.878 -5.093 -5.267 113 HB2 TYR 13 2HB TYR 13 -6.618 -2.389 -4.070 114 HB3 TYR 13 3HB TYR 13 -7.729 -3.478 -4.869 115 HD1 TYR 13 HD2 TYR 13 -7.662 -5.990 -3.833 116 HD2 TYR 13 HD1 TYR 13 -6.803 -2.319 -1.796 117 HE1 TYR 13 HE2 TYR 13 -8.609 -6.952 -1.756 118 HE2 TYR 13 HE1 TYR 13 -7.768 -3.240 0.315 119 HH TYR 13 HH TYR 13 -9.552 -6.263 0.370 Start of MODEL 10 1 H1 ARG 1 H1 ARG 1 -2.161 -11.203 4.786 2 H2 ARG 1 H2 ARG 1 -3.180 -12.350 5.402 3 H3 ARG 1 H3 ARG 1 -3.778 -11.041 4.592 4 HA ARG 1 HA ARG 1 -4.100 -10.718 6.942 5 HB2 ARG 1 2HB ARG 1 -1.106 -11.236 6.956 6 HB3 ARG 1 3HB ARG 1 -1.868 -10.249 8.207 7 HG2 ARG 1 2HG ARG 1 -3.339 -12.103 8.858 8 HG3 ARG 1 3HG ARG 1 -2.685 -13.108 7.557 9 HD2 ARG 1 2HD ARG 1 -1.634 -13.750 9.637 10 HD3 ARG 1 3HD ARG 1 -0.428 -12.983 8.590 11 HE ARG 1 HE ARG 1 -1.628 -11.062 10.356 12 HH11 ARG 1 2HH2 ARG 1 0.659 -13.755 10.372 13 HH12 ARG 1 1HH2 ARG 1 1.567 -13.188 11.725 14 HH21 ARG 1 1HH1 ARG 1 -0.410 -10.270 12.183 15 HH22 ARG 1 2HH1 ARG 1 0.938 -11.167 12.767 16 H LYS 2 H LYS 2 -4.841 -8.649 6.625 17 HA LYS 2 HA LYS 2 -4.988 -6.560 5.808 18 HB2 LYS 2 2HB LYS 2 -2.138 -6.354 6.873 19 HB3 LYS 2 3HB LYS 2 -3.158 -4.992 6.416 20 HG2 LYS 2 2HG LYS 2 -4.759 -6.468 8.214 21 HG3 LYS 2 3HG LYS 2 -3.128 -6.458 8.911 22 HD2 LYS 2 2HD LYS 2 -3.073 -3.936 8.477 23 HD3 LYS 2 3HD LYS 2 -4.760 -4.058 7.968 24 HE2 LYS 2 2HE LYS 2 -4.770 -3.291 10.213 25 HE3 LYS 2 3HE LYS 2 -5.334 -4.967 10.247 26 HZ1 LYS 2 3HZ LYS 2 -3.157 -5.629 10.993 27 HZ2 LYS 2 1HZ LYS 2 -2.569 -4.098 10.840 28 HZ3 LYS 2 2HZ LYS 2 -3.703 -4.430 11.978 29 H ARG 3 H ARG 3 -2.683 -4.963 4.626 30 HA ARG 3 HA ARG 3 -2.081 -6.380 2.180 31 HB2 ARG 3 2HB ARG 3 -2.943 -4.520 0.783 32 HB3 ARG 3 3HB ARG 3 -4.237 -5.382 1.603 33 HG2 ARG 3 2HG ARG 3 -3.292 -3.103 3.237 34 HG3 ARG 3 3HG ARG 3 -3.726 -2.600 1.610 35 HD2 ARG 3 2HD ARG 3 -5.903 -3.887 1.902 36 HD3 ARG 3 3HD ARG 3 -5.455 -4.098 3.604 37 HE ARG 3 HE ARG 3 -5.320 -1.338 2.730 38 HH11 ARG 3 2HH2 ARG 3 -7.531 -3.843 3.864 39 HH12 ARG 3 1HH2 ARG 3 -8.766 -2.754 4.394 40 HH21 ARG 3 1HH1 ARG 3 -6.965 0.155 3.416 41 HH22 ARG 3 2HH1 ARG 3 -8.426 -0.416 4.132 42 H ILE 4 H ILE 4 -0.567 -4.702 0.852 43 HA ILE 4 HA ILE 4 0.850 -2.940 2.704 44 HB ILE 4 HB ILE 4 2.519 -4.776 0.986 45 HG12 ILE 4 2HG1 ILE 4 2.962 -6.055 3.181 46 HG13 ILE 4 3HG1 ILE 4 1.441 -5.357 3.771 47 HG21 ILE 4 1HG2 ILE 4 3.561 -2.754 2.029 48 HG22 ILE 4 2HG2 ILE 4 3.070 -3.371 3.628 49 HG23 ILE 4 3HG2 ILE 4 4.232 -4.267 2.628 50 HD11 ILE 4 3HD1 ILE 4 1.202 -6.531 1.089 51 HD12 ILE 4 1HD1 ILE 4 1.764 -7.716 2.291 52 HD13 ILE 4 2HD1 ILE 4 0.238 -6.845 2.550 53 H HIS 5 H HIS 5 2.143 -1.320 1.569 54 HA HIS 5 HA HIS 5 1.890 -1.199 -1.256 55 HB2 HIS 5 2HB HIS 5 0.747 1.135 -0.993 56 HB3 HIS 5 3HB HIS 5 -0.138 -0.341 -1.215 57 HD1 HIS 5 1HD HIS 5 -0.104 2.596 1.071 58 HD2 HIS 5 2HD HIS 5 -1.174 -1.479 1.080 59 HE1 HIS 5 1HE HIS 5 -1.914 2.337 2.811 60 H ILE 6 H ILE 6 2.590 1.224 -1.787 61 HA ILE 6 HA ILE 6 5.246 1.589 -0.643 62 HB ILE 6 HB ILE 6 3.830 2.985 -2.958 63 HG12 ILE 6 2HG1 ILE 6 5.482 1.362 -4.195 64 HG13 ILE 6 3HG1 ILE 6 5.435 0.422 -2.723 65 HG21 ILE 6 1HG2 ILE 6 5.815 4.264 -2.307 66 HG22 ILE 6 2HG2 ILE 6 6.783 2.770 -2.182 67 HG23 ILE 6 3HG2 ILE 6 6.200 3.368 -3.747 68 HD11 ILE 6 3HD1 ILE 6 3.813 -0.151 -4.716 69 HD12 ILE 6 1HD1 ILE 6 3.116 -0.175 -3.102 70 HD13 ILE 6 2HD1 ILE 6 2.855 1.232 -4.151 71 H GLY 7 H GLY 7 5.835 3.953 -0.310 72 HA2 GLY 7 2HA GLY 7 4.724 5.141 1.887 73 HA3 GLY 7 3HA GLY 7 5.599 6.061 0.661 74 HA PRO 8 HA PRO 8 1.614 7.963 -0.268 75 HB2 PRO 8 2HB PRO 8 1.917 8.919 -2.782 76 HB3 PRO 8 3HB PRO 8 2.999 9.467 -1.468 77 HG2 PRO 8 2HG PRO 8 3.528 7.254 -3.488 78 HG3 PRO 8 3HG PRO 8 4.571 8.663 -3.108 79 HD2 PRO 8 2HD PRO 8 4.911 6.209 -1.928 80 HD3 PRO 8 3HD PRO 8 5.234 7.733 -1.047 81 H GLY 9 H GLY 9 1.811 4.981 -0.631 82 HA2 GLY 9 2HA GLY 9 0.108 4.512 -3.025 83 HA3 GLY 9 3HA GLY 9 1.181 3.315 -2.262 84 H ARG 10 H ARG 10 -1.316 2.535 -2.481 85 HA ARG 10 HA ARG 10 -2.665 3.118 0.125 86 HB2 ARG 10 2HB ARG 10 -4.819 2.939 -1.405 87 HB3 ARG 10 3HB ARG 10 -3.929 4.398 -1.048 88 HG2 ARG 10 2HG ARG 10 -4.578 4.336 -3.384 89 HG3 ARG 10 3HG ARG 10 -2.856 4.451 -3.181 90 HD2 ARG 10 2HD ARG 10 -3.477 2.969 -5.050 91 HD3 ARG 10 3HD ARG 10 -2.497 2.166 -3.849 92 HE ARG 10 HE ARG 10 -4.079 0.572 -3.732 93 HH11 ARG 10 2HH2 ARG 10 -5.805 3.539 -4.613 94 HH12 ARG 10 1HH2 ARG 10 -7.284 2.720 -4.965 95 HH21 ARG 10 1HH1 ARG 10 -5.881 -0.472 -4.656 96 HH22 ARG 10 2HH1 ARG 10 -7.361 0.355 -4.821 97 H ALA 11 H ALA 11 -2.235 0.765 -2.353 98 HA ALA 11 HA ALA 11 -2.107 -1.487 -0.826 99 HB1 ALA 11 1HB ALA 11 -4.963 -0.950 -1.690 100 HB2 ALA 11 2HB ALA 11 -4.352 -2.575 -1.255 101 HB3 ALA 11 3HB ALA 11 -4.354 -1.308 -0.037 102 H PHE 12 H PHE 12 -2.155 -3.436 -2.125 103 HA PHE 12 HA PHE 12 -1.518 -2.969 -4.912 104 HB2 PHE 12 2HB PHE 12 -1.145 -5.440 -4.874 105 HB3 PHE 12 3HB PHE 12 -0.209 -4.538 -3.682 106 HD1 PHE 12 2HD PHE 12 -3.438 -6.484 -4.005 107 HD2 PHE 12 1HD PHE 12 -0.129 -5.343 -1.482 108 HE1 PHE 12 2HE PHE 12 -4.319 -7.922 -2.204 109 HE2 PHE 12 1HE PHE 12 -0.979 -6.868 0.289 110 HZ PHE 12 HZ PHE 12 -3.098 -8.114 -0.045 111 H TYR 13 H TYR 13 -4.351 -3.386 -3.368 112 HA TYR 13 HA TYR 13 -5.978 -4.888 -5.206 113 HB2 TYR 13 2HB TYR 13 -6.758 -2.295 -3.822 114 HB3 TYR 13 3HB TYR 13 -7.840 -3.505 -4.478 115 HD1 TYR 13 HD2 TYR 13 -6.869 -6.026 -3.358 116 HD2 TYR 13 HD1 TYR 13 -7.161 -2.123 -1.590 117 HE1 TYR 13 HE2 TYR 13 -7.365 -7.070 -1.153 118 HE2 TYR 13 HE1 TYR 13 -7.675 -3.123 0.607 119 HH TYR 13 HH TYR 13 -8.618 -5.252 1.501 Start of MODEL 11 1 H1 ARG 1 H1 ARG 1 -0.285 -3.199 7.747 2 H2 ARG 1 H2 ARG 1 -0.580 -2.881 9.350 3 H3 ARG 1 H3 ARG 1 -0.214 -4.412 8.833 4 HA ARG 1 HA ARG 1 -2.536 -4.256 9.296 5 HB2 ARG 1 2HB ARG 1 -2.249 -1.738 7.843 6 HB3 ARG 1 3HB ARG 1 -3.467 -2.749 7.064 7 HG2 ARG 1 2HG ARG 1 -4.466 -3.165 9.367 8 HG3 ARG 1 3HG ARG 1 -3.384 -1.906 9.991 9 HD2 ARG 1 2HD ARG 1 -4.437 -0.219 8.616 10 HD3 ARG 1 3HD ARG 1 -5.324 -1.448 7.688 11 HE ARG 1 HE ARG 1 -6.030 -1.767 10.388 12 HH11 ARG 1 2HH2 ARG 1 -6.400 0.709 7.900 13 HH12 ARG 1 1HH2 ARG 1 -7.952 1.243 8.437 14 HH21 ARG 1 1HH1 ARG 1 -8.125 -1.093 11.116 15 HH22 ARG 1 2HH1 ARG 1 -8.944 0.192 10.317 16 H LYS 2 H LYS 2 -4.248 -4.890 7.244 17 HA LYS 2 HA LYS 2 -2.842 -7.052 5.840 18 HB2 LYS 2 2HB LYS 2 -5.706 -5.995 5.868 19 HB3 LYS 2 3HB LYS 2 -5.194 -7.261 4.755 20 HG2 LYS 2 2HG LYS 2 -4.788 -7.558 7.755 21 HG3 LYS 2 3HG LYS 2 -6.317 -7.969 6.965 22 HD2 LYS 2 2HD LYS 2 -5.137 -9.535 5.452 23 HD3 LYS 2 3HD LYS 2 -3.605 -9.200 6.295 24 HE2 LYS 2 2HE LYS 2 -4.549 -10.046 8.403 25 HE3 LYS 2 3HE LYS 2 -6.141 -10.214 7.651 26 HZ1 LYS 2 3HZ LYS 2 -3.745 -11.842 7.167 27 HZ2 LYS 2 1HZ LYS 2 -5.247 -12.327 7.624 28 HZ3 LYS 2 2HZ LYS 2 -4.990 -11.815 6.087 29 H ARG 3 H ARG 3 -2.790 -7.154 3.542 30 HA ARG 3 HA ARG 3 -2.036 -6.520 1.579 31 HB2 ARG 3 2HB ARG 3 -3.803 -4.114 2.024 32 HB3 ARG 3 3HB ARG 3 -2.837 -4.354 0.578 33 HG2 ARG 3 2HG ARG 3 -4.959 -5.098 -0.028 34 HG3 ARG 3 3HG ARG 3 -3.972 -6.539 0.180 35 HD2 ARG 3 2HD ARG 3 -6.167 -6.891 1.103 36 HD3 ARG 3 3HD ARG 3 -4.971 -6.915 2.398 37 HE ARG 3 HE ARG 3 -5.840 -4.287 2.278 38 HH11 ARG 3 2HH2 ARG 3 -7.391 -7.403 2.790 39 HH12 ARG 3 1HH2 ARG 3 -8.671 -6.812 3.789 40 HH21 ARG 3 1HH1 ARG 3 -7.649 -3.411 3.444 41 HH22 ARG 3 2HH1 ARG 3 -8.853 -4.456 4.105 42 H ILE 4 H ILE 4 -0.558 -4.855 0.454 43 HA ILE 4 HA ILE 4 0.966 -3.307 2.392 44 HB ILE 4 HB ILE 4 2.523 -5.070 0.497 45 HG12 ILE 4 2HG1 ILE 4 3.070 -6.468 2.581 46 HG13 ILE 4 3HG1 ILE 4 1.596 -5.802 3.308 47 HG21 ILE 4 1HG2 ILE 4 4.303 -4.674 2.148 48 HG22 ILE 4 2HG2 ILE 4 3.679 -3.150 1.533 49 HG23 ILE 4 3HG2 ILE 4 3.184 -3.727 3.147 50 HD11 ILE 4 3HD1 ILE 4 0.250 -7.043 1.895 51 HD12 ILE 4 1HD1 ILE 4 1.412 -6.968 0.552 52 HD13 ILE 4 2HD1 ILE 4 1.668 -8.104 1.899 53 H HIS 5 H HIS 5 2.221 -1.616 1.353 54 HA HIS 5 HA HIS 5 1.915 -1.280 -1.450 55 HB2 HIS 5 2HB HIS 5 0.739 1.000 -1.029 56 HB3 HIS 5 3HB HIS 5 -0.135 -0.475 -1.287 57 HD1 HIS 5 1HD HIS 5 -0.090 2.362 1.116 58 HD2 HIS 5 2HD HIS 5 -1.052 -1.734 0.991 59 HE1 HIS 5 1HE HIS 5 -1.855 1.989 2.879 60 H ILE 6 H ILE 6 2.565 1.175 -1.814 61 HA ILE 6 HA ILE 6 5.219 1.537 -0.667 62 HB ILE 6 HB ILE 6 3.733 3.065 -2.851 63 HG12 ILE 6 2HG1 ILE 6 5.409 1.592 -4.230 64 HG13 ILE 6 3HG1 ILE 6 5.414 0.541 -2.835 65 HG21 ILE 6 1HG2 ILE 6 5.691 4.341 -2.116 66 HG22 ILE 6 2HG2 ILE 6 6.699 2.868 -2.125 67 HG23 ILE 6 3HG2 ILE 6 6.082 3.575 -3.630 68 HD11 ILE 6 3HD1 ILE 6 3.121 -0.115 -3.233 69 HD12 ILE 6 1HD1 ILE 6 2.780 1.370 -4.141 70 HD13 ILE 6 2HD1 ILE 6 3.775 0.084 -4.855 71 H GLY 7 H GLY 7 5.729 3.879 -0.146 72 HA2 GLY 7 2HA GLY 7 4.594 4.844 2.146 73 HA3 GLY 7 3HA GLY 7 5.434 5.891 1.000 74 HA PRO 8 HA PRO 8 1.400 7.755 0.246 75 HB2 PRO 8 2HB PRO 8 1.649 8.897 -2.196 76 HB3 PRO 8 3HB PRO 8 2.728 9.376 -0.854 77 HG2 PRO 8 2HG PRO 8 3.295 7.340 -3.041 78 HG3 PRO 8 3HG PRO 8 4.307 8.739 -2.554 79 HD2 PRO 8 2HD PRO 8 4.708 6.202 -1.580 80 HD3 PRO 8 3HD PRO 8 5.015 7.658 -0.586 81 H GLY 9 H GLY 9 1.752 4.799 -0.450 82 HA2 GLY 9 2HA GLY 9 -0.033 4.500 -2.806 83 HA3 GLY 9 3HA GLY 9 1.053 3.257 -2.140 84 H ARG 10 H ARG 10 -1.396 2.425 -2.358 85 HA ARG 10 HA ARG 10 -2.748 2.834 0.282 86 HB2 ARG 10 2HB ARG 10 -4.901 2.628 -1.261 87 HB3 ARG 10 3HB ARG 10 -4.086 4.107 -0.815 88 HG2 ARG 10 2HG ARG 10 -4.728 4.152 -3.152 89 HG3 ARG 10 3HG ARG 10 -3.008 4.330 -2.943 90 HD2 ARG 10 2HD ARG 10 -3.535 2.932 -4.888 91 HD3 ARG 10 3HD ARG 10 -2.584 2.058 -3.716 92 HE ARG 10 HE ARG 10 -4.191 0.473 -3.657 93 HH11 ARG 10 2HH2 ARG 10 -5.796 3.479 -4.643 94 HH12 ARG 10 1HH2 ARG 10 -7.244 2.685 -5.156 95 HH21 ARG 10 1HH1 ARG 10 -5.917 -0.517 -4.766 96 HH22 ARG 10 2HH1 ARG 10 -7.371 0.321 -5.057 97 H ALA 11 H ALA 11 -2.251 0.623 -2.314 98 HA ALA 11 HA ALA 11 -2.006 -1.713 -0.946 99 HB1 ALA 11 1HB ALA 11 -4.257 -2.829 -1.409 100 HB2 ALA 11 2HB ALA 11 -4.207 -1.708 -0.051 101 HB3 ALA 11 3HB ALA 11 -4.905 -1.177 -1.631 102 H PHE 12 H PHE 12 -2.068 -3.579 -2.404 103 HA PHE 12 HA PHE 12 -1.538 -2.826 -5.154 104 HB2 PHE 12 2HB PHE 12 -1.004 -5.242 -5.366 105 HB3 PHE 12 3HB PHE 12 -0.117 -4.431 -4.076 106 HD1 PHE 12 1HD PHE 12 -3.161 -6.575 -4.684 107 HD2 PHE 12 2HD PHE 12 -0.052 -5.406 -1.931 108 HE1 PHE 12 1HE PHE 12 -3.918 -8.308 -3.097 109 HE2 PHE 12 2HE PHE 12 -0.788 -7.191 -0.364 110 HZ PHE 12 HZ PHE 12 -2.726 -8.635 -0.940 111 H TYR 13 H TYR 13 -4.295 -3.481 -3.611 112 HA TYR 13 HA TYR 13 -5.957 -4.803 -5.559 113 HB2 TYR 13 2HB TYR 13 -6.566 -2.328 -3.884 114 HB3 TYR 13 3HB TYR 13 -7.751 -3.301 -4.732 115 HD1 TYR 13 HD1 TYR 13 -7.197 -6.029 -4.031 116 HD2 TYR 13 HD2 TYR 13 -6.911 -2.483 -1.641 117 HE1 TYR 13 HE1 TYR 13 -8.012 -7.316 -2.047 118 HE2 TYR 13 HE2 TYR 13 -7.747 -3.719 0.345 119 HH TYR 13 HH TYR 13 -9.158 -5.745 0.783 Start of MODEL 12 1 H1 ARG 1 H1 ARG 1 -2.113 -8.902 9.272 2 H2 ARG 1 H2 ARG 1 -0.647 -8.831 10.027 3 H3 ARG 1 H3 ARG 1 -1.640 -7.518 10.026 4 HA ARG 1 HA ARG 1 0.113 -7.161 8.513 5 HB2 ARG 1 2HB ARG 1 -0.768 -9.831 7.408 6 HB3 ARG 1 3HB ARG 1 -0.051 -8.611 6.336 7 HG2 ARG 1 2HG ARG 1 1.917 -8.418 7.762 8 HG3 ARG 1 3HG ARG 1 1.268 -9.612 8.898 9 HD2 ARG 1 2HD ARG 1 1.618 -11.408 7.418 10 HD3 ARG 1 3HD ARG 1 1.528 -10.371 5.994 11 HE ARG 1 HE ARG 1 3.732 -10.028 6.048 12 HH11 ARG 1 2HH2 ARG 1 2.874 -11.277 9.243 13 HH12 ARG 1 1HH2 ARG 1 4.492 -11.267 9.848 14 HH21 ARG 1 1HH1 ARG 1 5.906 -10.058 6.823 15 HH22 ARG 1 2HH1 ARG 1 6.253 -10.592 8.421 16 H LYS 2 H LYS 2 -2.623 -8.452 6.580 17 HA LYS 2 HA LYS 2 -4.373 -7.387 5.602 18 HB2 LYS 2 2HB LYS 2 -3.402 -4.687 6.649 19 HB3 LYS 2 3HB LYS 2 -4.874 -5.022 5.789 20 HG2 LYS 2 2HG LYS 2 -4.810 -6.822 8.043 21 HG3 LYS 2 3HG LYS 2 -4.422 -5.198 8.620 22 HD2 LYS 2 2HD LYS 2 -6.469 -4.303 7.550 23 HD3 LYS 2 3HD LYS 2 -6.779 -5.873 6.800 24 HE2 LYS 2 2HE LYS 2 -8.272 -5.727 8.618 25 HE3 LYS 2 3HE LYS 2 -7.025 -6.890 9.079 26 HZ1 LYS 2 3HZ LYS 2 -7.156 -4.062 9.938 27 HZ2 LYS 2 1HZ LYS 2 -7.549 -5.361 10.858 28 HZ3 LYS 2 2HZ LYS 2 -5.989 -5.132 10.389 29 H ARG 3 H ARG 3 -4.150 -5.057 3.915 30 HA ARG 3 HA ARG 3 -2.402 -6.255 1.921 31 HB2 ARG 3 2HB ARG 3 -3.913 -3.598 1.882 32 HB3 ARG 3 3HB ARG 3 -3.041 -4.298 0.530 33 HG2 ARG 3 2HG ARG 3 -5.063 -5.060 -0.083 34 HG3 ARG 3 3HG ARG 3 -4.606 -6.404 0.966 35 HD2 ARG 3 2HD ARG 3 -6.885 -5.695 1.414 36 HD3 ARG 3 3HD ARG 3 -5.866 -5.363 2.826 37 HE ARG 3 HE ARG 3 -5.870 -3.053 1.220 38 HH11 ARG 3 2HH2 ARG 3 -8.345 -4.927 2.845 39 HH12 ARG 3 1HH2 ARG 3 -9.283 -3.574 3.374 40 HH21 ARG 3 1HH1 ARG 3 -7.098 -1.198 1.859 41 HH22 ARG 3 2HH1 ARG 3 -8.584 -1.395 2.710 42 H ILE 4 H ILE 4 -0.742 -4.778 0.755 43 HA ILE 4 HA ILE 4 0.618 -3.018 2.656 44 HB ILE 4 HB ILE 4 2.293 -4.903 1.006 45 HG12 ILE 4 2HG1 ILE 4 2.620 -6.192 3.214 46 HG13 ILE 4 3HG1 ILE 4 1.084 -5.474 3.745 47 HG21 ILE 4 1HG2 ILE 4 2.752 -3.454 3.642 48 HG22 ILE 4 2HG2 ILE 4 3.937 -4.441 2.761 49 HG23 ILE 4 3HG2 ILE 4 3.369 -2.934 2.052 50 HD11 ILE 4 3HD1 ILE 4 1.262 -7.849 2.472 51 HD12 ILE 4 1HD1 ILE 4 -0.125 -6.770 2.268 52 HD13 ILE 4 2HD1 ILE 4 1.165 -6.782 1.049 53 H HIS 5 H HIS 5 1.968 -1.419 1.597 54 HA HIS 5 HA HIS 5 1.855 -1.273 -1.240 55 HB2 HIS 5 2HB HIS 5 0.730 1.067 -1.031 56 HB3 HIS 5 3HB HIS 5 -0.172 -0.396 -1.265 57 HD1 HIS 5 1HD HIS 5 -0.183 2.570 0.990 58 HD2 HIS 5 2HD HIS 5 -1.281 -1.495 1.004 59 HE1 HIS 5 1HE HIS 5 -2.076 2.350 2.641 60 H ILE 6 H ILE 6 2.605 1.141 -1.716 61 HA ILE 6 HA ILE 6 5.202 1.482 -0.439 62 HB ILE 6 HB ILE 6 3.901 2.916 -2.799 63 HG12 ILE 6 2HG1 ILE 6 5.603 1.301 -3.979 64 HG13 ILE 6 3HG1 ILE 6 5.480 0.341 -2.524 65 HG21 ILE 6 1HG2 ILE 6 6.813 2.668 -1.889 66 HG22 ILE 6 2HG2 ILE 6 6.307 3.300 -3.467 67 HG23 ILE 6 3HG2 ILE 6 5.860 4.171 -2.028 68 HD11 ILE 6 3HD1 ILE 6 2.975 1.183 -4.061 69 HD12 ILE 6 1HD1 ILE 6 3.953 -0.193 -4.605 70 HD13 ILE 6 2HD1 ILE 6 3.182 -0.242 -3.025 71 H GLY 7 H GLY 7 5.775 3.829 -0.032 72 HA2 GLY 7 2HA GLY 7 4.553 4.983 2.123 73 HA3 GLY 7 3HA GLY 7 5.498 5.922 0.965 74 HA PRO 8 HA PRO 8 1.583 7.870 -0.142 75 HB2 PRO 8 2HB PRO 8 2.026 8.865 -2.620 76 HB3 PRO 8 3HB PRO 8 3.042 9.379 -1.241 77 HG2 PRO 8 2HG PRO 8 3.655 7.195 -3.269 78 HG3 PRO 8 3HG PRO 8 4.690 8.588 -2.813 79 HD2 PRO 8 2HD PRO 8 4.947 6.111 -1.656 80 HD3 PRO 8 3HD PRO 8 5.237 7.618 -0.735 81 H GLY 9 H GLY 9 1.786 4.892 -0.553 82 HA2 GLY 9 2HA GLY 9 0.189 4.478 -3.028 83 HA3 GLY 9 3HA GLY 9 1.197 3.253 -2.220 84 H ARG 10 H ARG 10 -1.259 2.481 -2.542 85 HA ARG 10 HA ARG 10 -2.766 3.102 -0.028 86 HB2 ARG 10 2HB ARG 10 -4.817 2.930 -1.707 87 HB3 ARG 10 3HB ARG 10 -3.943 4.383 -1.288 88 HG2 ARG 10 2HG ARG 10 -4.426 4.320 -3.665 89 HG3 ARG 10 3HG ARG 10 -2.718 4.422 -3.344 90 HD2 ARG 10 2HD ARG 10 -3.196 2.934 -5.239 91 HD3 ARG 10 3HD ARG 10 -2.365 2.091 -3.957 92 HE ARG 10 HE ARG 10 -4.060 0.594 -3.888 93 HH11 ARG 10 2HH2 ARG 10 -5.430 3.601 -5.182 94 HH12 ARG 10 1HH2 ARG 10 -6.886 2.849 -5.731 95 HH21 ARG 10 1HH1 ARG 10 -5.727 -0.365 -5.150 96 HH22 ARG 10 2HH1 ARG 10 -7.160 0.510 -5.453 97 H ALA 11 H ALA 11 -2.190 0.724 -2.445 98 HA ALA 11 HA ALA 11 -2.154 -1.538 -0.957 99 HB1 ALA 11 1HB ALA 11 -4.384 -1.389 -0.179 100 HB2 ALA 11 2HB ALA 11 -4.982 -0.898 -1.813 101 HB3 ALA 11 3HB ALA 11 -4.439 -2.570 -1.489 102 H PHE 12 H PHE 12 -2.218 -3.475 -2.286 103 HA PHE 12 HA PHE 12 -1.404 -2.946 -5.003 104 HB2 PHE 12 2HB PHE 12 -1.088 -5.434 -4.996 105 HB3 PHE 12 3HB PHE 12 -0.207 -4.556 -3.746 106 HD1 PHE 12 1HD PHE 12 -3.464 -6.416 -4.244 107 HD2 PHE 12 2HD PHE 12 -0.222 -5.429 -1.574 108 HE1 PHE 12 1HE PHE 12 -4.428 -7.904 -2.527 109 HE2 PHE 12 2HE PHE 12 -1.160 -6.992 0.116 110 HZ PHE 12 HZ PHE 12 -3.277 -8.206 -0.344 111 H TYR 13 H TYR 13 -4.362 -3.269 -3.760 112 HA TYR 13 HA TYR 13 -5.882 -4.671 -5.767 113 HB2 TYR 13 2HB TYR 13 -6.589 -2.010 -4.483 114 HB3 TYR 13 3HB TYR 13 -7.688 -3.095 -5.300 115 HD1 TYR 13 HD2 TYR 13 -7.234 -5.682 -4.106 116 HD2 TYR 13 HD1 TYR 13 -7.198 -1.776 -2.335 117 HE1 TYR 13 HE2 TYR 13 -8.247 -6.628 -2.055 118 HE2 TYR 13 HE1 TYR 13 -8.254 -2.674 -0.279 119 HH TYR 13 HH TYR 13 -9.444 -5.995 -0.070 Start of MODEL 13 1 H1 ARG 1 H1 ARG 1 -6.934 -9.919 7.402 2 H2 ARG 1 H2 ARG 1 -6.251 -11.310 7.996 3 H3 ARG 1 H3 ARG 1 -5.937 -9.849 8.697 4 HA ARG 1 HA ARG 1 -4.047 -10.444 7.396 5 HB2 ARG 1 2HB ARG 1 -6.111 -10.632 5.155 6 HB3 ARG 1 3HB ARG 1 -4.365 -10.542 4.886 7 HG2 ARG 1 2HG ARG 1 -4.057 -12.634 6.219 8 HG3 ARG 1 3HG ARG 1 -5.808 -12.724 6.450 9 HD2 ARG 1 2HD ARG 1 -5.349 -14.210 4.701 10 HD3 ARG 1 3HD ARG 1 -6.048 -12.787 3.913 11 HE ARG 1 HE ARG 1 -3.334 -12.329 3.816 12 HH11 ARG 1 2HH2 ARG 1 -5.437 -14.954 2.725 13 HH12 ARG 1 1HH2 ARG 1 -4.365 -15.519 1.499 14 HH21 ARG 1 1HH1 ARG 1 -1.870 -13.075 2.163 15 HH22 ARG 1 2HH1 ARG 1 -2.306 -14.409 1.168 16 H LYS 2 H LYS 2 -2.838 -8.589 6.786 17 HA LYS 2 HA LYS 2 -4.405 -6.087 6.435 18 HB2 LYS 2 2HB LYS 2 -2.161 -4.986 6.687 19 HB3 LYS 2 3HB LYS 2 -2.734 -5.822 8.127 20 HG2 LYS 2 2HG LYS 2 -1.228 -7.635 7.840 21 HG3 LYS 2 3HG LYS 2 -0.829 -7.179 6.176 22 HD2 LYS 2 2HD LYS 2 -0.238 -5.345 8.522 23 HD3 LYS 2 3HD LYS 2 0.876 -6.637 8.023 24 HE2 LYS 2 2HE LYS 2 0.816 -5.682 5.674 25 HE3 LYS 2 3HE LYS 2 -0.082 -4.302 6.303 26 HZ1 LYS 2 3HZ LYS 2 2.624 -5.134 7.158 27 HZ2 LYS 2 1HZ LYS 2 2.267 -3.852 6.193 28 HZ3 LYS 2 2HZ LYS 2 1.798 -3.847 7.769 29 H ARG 3 H ARG 3 -3.294 -4.607 4.737 30 HA ARG 3 HA ARG 3 -2.554 -6.216 2.342 31 HB2 ARG 3 2HB ARG 3 -3.253 -4.343 0.962 32 HB3 ARG 3 3HB ARG 3 -4.594 -4.897 1.951 33 HG2 ARG 3 2HG ARG 3 -3.078 -2.746 3.292 34 HG3 ARG 3 3HG ARG 3 -3.648 -2.263 1.689 35 HD2 ARG 3 2HD ARG 3 -5.923 -2.781 2.235 36 HD3 ARG 3 3HD ARG 3 -5.451 -3.496 3.794 37 HE ARG 3 HE ARG 3 -4.410 -0.933 3.828 38 HH11 ARG 3 2HH2 ARG 3 -7.657 -2.206 3.282 39 HH12 ARG 3 1HH2 ARG 3 -8.484 -0.908 4.068 40 HH21 ARG 3 1HH1 ARG 3 -5.487 0.767 5.000 41 HH22 ARG 3 2HH1 ARG 3 -7.209 0.825 5.072 42 H ILE 4 H ILE 4 -1.017 -4.620 0.877 43 HA ILE 4 HA ILE 4 0.838 -3.223 2.616 44 HB ILE 4 HB ILE 4 2.115 -5.059 0.616 45 HG12 ILE 4 2HG1 ILE 4 2.571 -6.605 2.626 46 HG13 ILE 4 3HG1 ILE 4 1.163 -5.842 3.395 47 HG21 ILE 4 1HG2 ILE 4 3.439 -3.288 1.725 48 HG22 ILE 4 2HG2 ILE 4 2.969 -3.941 3.316 49 HG23 ILE 4 3HG2 ILE 4 3.972 -4.897 2.206 50 HD11 ILE 4 3HD1 ILE 4 -0.302 -6.844 1.900 51 HD12 ILE 4 1HD1 ILE 4 0.892 -6.870 0.589 52 HD13 ILE 4 2HD1 ILE 4 0.977 -8.066 1.906 53 H HIS 5 H HIS 5 2.127 -1.620 1.420 54 HA HIS 5 HA HIS 5 1.602 -1.347 -1.359 55 HB2 HIS 5 2HB HIS 5 0.612 1.073 -0.747 56 HB3 HIS 5 3HB HIS 5 -0.293 -0.327 -1.201 57 HD1 HIS 5 1HD HIS 5 -0.124 2.200 1.466 58 HD2 HIS 5 2HD HIS 5 -1.448 -1.755 0.942 59 HE1 HIS 5 1HE HIS 5 -1.808 1.743 3.326 60 H ILE 6 H ILE 6 2.315 1.071 -1.845 61 HA ILE 6 HA ILE 6 5.085 1.347 -0.961 62 HB ILE 6 HB ILE 6 3.476 2.845 -3.083 63 HG12 ILE 6 2HG1 ILE 6 4.974 1.238 -4.524 64 HG13 ILE 6 3HG1 ILE 6 5.040 0.248 -3.085 65 HG21 ILE 6 1HG2 ILE 6 5.532 4.063 -2.566 66 HG22 ILE 6 2HG2 ILE 6 6.482 2.552 -2.604 67 HG23 ILE 6 3HG2 ILE 6 5.760 3.228 -4.077 68 HD11 ILE 6 3HD1 ILE 6 2.362 1.157 -4.255 69 HD12 ILE 6 1HD1 ILE 6 3.230 -0.233 -4.935 70 HD13 ILE 6 2HD1 ILE 6 2.670 -0.281 -3.268 71 H GLY 7 H GLY 7 5.728 3.677 -0.574 72 HA2 GLY 7 2HA GLY 7 4.800 4.788 1.745 73 HA3 GLY 7 3HA GLY 7 5.579 5.757 0.494 74 HA PRO 8 HA PRO 8 1.582 7.737 -0.018 75 HB2 PRO 8 2HB PRO 8 1.697 8.809 -2.503 76 HB3 PRO 8 3HB PRO 8 2.896 9.263 -1.257 77 HG2 PRO 8 2HG PRO 8 3.196 7.147 -3.424 78 HG3 PRO 8 3HG PRO 8 4.307 8.511 -3.060 79 HD2 PRO 8 2HD PRO 8 4.679 5.993 -2.038 80 HD3 PRO 8 3HD PRO 8 5.102 7.461 -1.106 81 H GLY 9 H GLY 9 1.752 4.716 -0.761 82 HA2 GLY 9 2HA GLY 9 -0.292 4.585 -2.928 83 HA3 GLY 9 3HA GLY 9 0.832 3.285 -2.468 84 H ARG 10 H ARG 10 -2.116 3.160 -2.464 85 HA ARG 10 HA ARG 10 -2.631 2.977 0.472 86 HB2 ARG 10 2HB ARG 10 -4.833 3.225 0.146 87 HB3 ARG 10 3HB ARG 10 -4.102 4.453 -0.891 88 HG2 ARG 10 2HG ARG 10 -5.215 1.751 -1.847 89 HG3 ARG 10 3HG ARG 10 -6.084 3.269 -1.840 90 HD2 ARG 10 2HD ARG 10 -5.427 3.473 -3.922 91 HD3 ARG 10 3HD ARG 10 -3.910 4.073 -3.225 92 HE ARG 10 HE ARG 10 -3.874 1.193 -3.672 93 HH11 ARG 10 2HH2 ARG 10 -3.806 4.283 -5.422 94 HH12 ARG 10 1HH2 ARG 10 -3.211 3.567 -6.881 95 HH21 ARG 10 1HH1 ARG 10 -3.120 0.262 -5.666 96 HH22 ARG 10 2HH1 ARG 10 -2.974 1.194 -7.036 97 H ALA 11 H ALA 11 -2.286 1.030 -2.305 98 HA ALA 11 HA ALA 11 -2.171 -1.409 -0.940 99 HB1 ALA 11 1HB ALA 11 -4.789 -0.939 -2.390 100 HB2 ALA 11 2HB ALA 11 -4.175 -2.522 -1.769 101 HB3 ALA 11 3HB ALA 11 -4.564 -1.246 -0.631 102 H PHE 12 H PHE 12 -1.647 -3.129 -2.405 103 HA PHE 12 HA PHE 12 -0.440 -2.306 -4.850 104 HB2 PHE 12 2HB PHE 12 -0.061 -4.767 -5.125 105 HB3 PHE 12 3HB PHE 12 0.494 -4.111 -3.588 106 HD1 PHE 12 2HD PHE 12 -2.463 -5.887 -5.140 107 HD2 PHE 12 1HD PHE 12 -0.096 -5.220 -1.599 108 HE1 PHE 12 2HE PHE 12 -3.826 -7.537 -3.915 109 HE2 PHE 12 1HE PHE 12 -1.478 -6.879 -0.371 110 HZ PHE 12 HZ PHE 12 -3.357 -8.024 -1.521 111 H TYR 13 H TYR 13 -3.593 -2.998 -4.238 112 HA TYR 13 HA TYR 13 -4.552 -4.229 -6.639 113 HB2 TYR 13 2HB TYR 13 -5.915 -1.981 -5.110 114 HB3 TYR 13 3HB TYR 13 -6.687 -3.160 -6.156 115 HD1 TYR 13 HD2 TYR 13 -5.726 -5.742 -5.293 116 HD2 TYR 13 HD1 TYR 13 -6.701 -2.278 -2.942 117 HE1 TYR 13 HE2 TYR 13 -6.286 -7.214 -3.377 118 HE2 TYR 13 HE1 TYR 13 -7.221 -3.733 -0.993 119 HH TYR 13 HH TYR 13 -7.160 -7.288 -1.199 Start of MODEL 14 1 H1 ARG 1 H1 ARG 1 -4.179 -10.285 9.446 2 H2 ARG 1 H2 ARG 1 -2.748 -11.079 9.693 3 H3 ARG 1 H3 ARG 1 -2.860 -9.449 9.941 4 HA ARG 1 HA ARG 1 -1.753 -9.791 7.874 5 HB2 ARG 1 2HB ARG 1 -4.009 -11.731 7.549 6 HB3 ARG 1 3HB ARG 1 -3.581 -10.818 6.103 7 HG2 ARG 1 2HG ARG 1 -1.465 -12.244 7.753 8 HG3 ARG 1 3HG ARG 1 -2.378 -13.060 6.474 9 HD2 ARG 1 2HD ARG 1 -1.598 -11.469 4.792 10 HD3 ARG 1 3HD ARG 1 -0.826 -10.478 6.029 11 HE ARG 1 HE ARG 1 0.975 -11.843 6.060 12 HH11 ARG 1 2HH2 ARG 1 -1.600 -13.551 4.326 13 HH12 ARG 1 1HH2 ARG 1 -0.592 -14.852 3.812 14 HH21 ARG 1 1HH1 ARG 1 2.335 -13.577 5.372 15 HH22 ARG 1 2HH1 ARG 1 1.694 -14.854 4.413 16 H LYS 2 H LYS 2 -1.920 -7.966 6.525 17 HA LYS 2 HA LYS 2 -4.524 -6.691 6.148 18 HB2 LYS 2 2HB LYS 2 -2.091 -5.372 7.441 19 HB3 LYS 2 3HB LYS 2 -3.337 -4.447 6.615 20 HG2 LYS 2 2HG LYS 2 -4.698 -6.212 8.426 21 HG3 LYS 2 3HG LYS 2 -3.361 -5.479 9.317 22 HD2 LYS 2 2HD LYS 2 -4.142 -3.238 8.647 23 HD3 LYS 2 3HD LYS 2 -5.450 -3.951 7.692 24 HE2 LYS 2 2HE LYS 2 -5.098 -4.291 10.706 25 HE3 LYS 2 3HE LYS 2 -6.153 -3.093 9.946 26 HZ1 LYS 2 3HZ LYS 2 -6.435 -6.020 9.693 27 HZ2 LYS 2 1HZ LYS 2 -7.391 -5.021 10.581 28 HZ3 LYS 2 2HZ LYS 2 -7.390 -4.905 8.944 29 H ARG 3 H ARG 3 -4.041 -4.823 4.428 30 HA ARG 3 HA ARG 3 -2.649 -6.174 2.232 31 HB2 ARG 3 2HB ARG 3 -4.009 -3.431 2.357 32 HB3 ARG 3 3HB ARG 3 -3.306 -4.163 0.918 33 HG2 ARG 3 2HG ARG 3 -5.496 -4.732 0.617 34 HG3 ARG 3 3HG ARG 3 -4.887 -6.187 1.391 35 HD2 ARG 3 2HD ARG 3 -5.825 -4.259 3.397 36 HD3 ARG 3 3HD ARG 3 -7.056 -4.503 2.153 37 HE ARG 3 HE ARG 3 -6.097 -7.040 2.929 38 HH11 ARG 3 2HH2 ARG 3 -8.041 -4.362 4.140 39 HH12 ARG 3 1HH2 ARG 3 -9.079 -5.328 5.126 40 HH21 ARG 3 1HH1 ARG 3 -7.460 -8.384 4.274 41 HH22 ARG 3 2HH1 ARG 3 -8.714 -7.674 5.218 42 H ILE 4 H ILE 4 -1.078 -4.688 0.855 43 HA ILE 4 HA ILE 4 0.671 -3.185 2.636 44 HB ILE 4 HB ILE 4 2.038 -5.051 0.737 45 HG12 ILE 4 2HG1 ILE 4 2.363 -6.609 2.747 46 HG13 ILE 4 3HG1 ILE 4 0.934 -5.832 3.465 47 HG21 ILE 4 1HG2 ILE 4 3.800 -4.891 2.419 48 HG22 ILE 4 2HG2 ILE 4 3.291 -3.275 1.926 49 HG23 ILE 4 3HG2 ILE 4 2.737 -3.947 3.483 50 HD11 ILE 4 3HD1 ILE 4 -0.478 -6.829 1.940 51 HD12 ILE 4 1HD1 ILE 4 0.727 -6.786 0.638 52 HD13 ILE 4 2HD1 ILE 4 0.815 -8.039 1.902 53 H HIS 5 H HIS 5 2.008 -1.610 1.466 54 HA HIS 5 HA HIS 5 1.584 -1.363 -1.342 55 HB2 HIS 5 2HB HIS 5 0.600 1.075 -0.772 56 HB3 HIS 5 3HB HIS 5 -0.302 -0.323 -1.243 57 HD1 HIS 5 1HD HIS 5 -0.207 2.229 1.415 58 HD2 HIS 5 2HD HIS 5 -1.502 -1.742 0.901 59 HE1 HIS 5 1HE HIS 5 -1.928 1.767 3.247 60 H ILE 6 H ILE 6 2.319 1.065 -1.804 61 HA ILE 6 HA ILE 6 5.068 1.303 -0.840 62 HB ILE 6 HB ILE 6 3.550 2.815 -3.014 63 HG12 ILE 6 2HG1 ILE 6 5.054 1.207 -4.413 64 HG13 ILE 6 3HG1 ILE 6 5.127 0.223 -2.970 65 HG21 ILE 6 1HG2 ILE 6 5.890 3.161 -3.916 66 HG22 ILE 6 2HG2 ILE 6 5.589 4.022 -2.431 67 HG23 ILE 6 3HG2 ILE 6 6.528 2.506 -2.396 68 HD11 ILE 6 3HD1 ILE 6 2.817 -0.403 -3.189 69 HD12 ILE 6 1HD1 ILE 6 2.416 1.077 -4.077 70 HD13 ILE 6 2HD1 ILE 6 3.316 -0.233 -4.868 71 H GLY 7 H GLY 7 5.720 3.637 -0.426 72 HA2 GLY 7 2HA GLY 7 4.732 4.744 1.864 73 HA3 GLY 7 3HA GLY 7 5.545 5.717 0.639 74 HA PRO 8 HA PRO 8 1.569 7.712 0.026 75 HB2 PRO 8 2HB PRO 8 1.685 8.660 -2.525 76 HB3 PRO 8 3HB PRO 8 2.801 9.232 -1.251 77 HG2 PRO 8 2HG PRO 8 3.314 7.150 -3.393 78 HG3 PRO 8 3HG PRO 8 4.369 8.503 -2.878 79 HD2 PRO 8 2HD PRO 8 4.614 5.896 -1.968 80 HD3 PRO 8 3HD PRO 8 5.129 7.322 -1.018 81 H GLY 9 H GLY 9 1.964 4.658 -0.969 82 HA2 GLY 9 2HA GLY 9 -0.196 4.502 -2.982 83 HA3 GLY 9 3HA GLY 9 0.885 3.193 -2.449 84 H ARG 10 H ARG 10 -2.005 3.060 -2.517 85 HA ARG 10 HA ARG 10 -2.644 2.956 0.405 86 HB2 ARG 10 2HB ARG 10 -4.837 3.265 -0.030 87 HB3 ARG 10 3HB ARG 10 -4.009 4.481 -1.008 88 HG2 ARG 10 2HG ARG 10 -5.149 1.831 -2.054 89 HG3 ARG 10 3HG ARG 10 -5.968 3.378 -2.088 90 HD2 ARG 10 2HD ARG 10 -5.162 3.631 -4.107 91 HD3 ARG 10 3HD ARG 10 -3.637 4.074 -3.327 92 HE ARG 10 HE ARG 10 -3.752 1.222 -3.789 93 HH11 ARG 10 2HH2 ARG 10 -3.560 4.276 -5.593 94 HH12 ARG 10 1HH2 ARG 10 -3.008 3.511 -7.046 95 HH21 ARG 10 1HH1 ARG 10 -3.036 0.224 -5.779 96 HH22 ARG 10 2HH1 ARG 10 -2.873 1.117 -7.165 97 H ALA 11 H ALA 11 -2.173 1.011 -2.311 98 HA ALA 11 HA ALA 11 -2.186 -1.459 -1.026 99 HB1 ALA 11 1HB ALA 11 -4.300 -2.393 -2.112 100 HB2 ALA 11 2HB ALA 11 -4.483 -1.431 -0.647 101 HB3 ALA 11 3HB ALA 11 -4.823 -0.673 -2.250 102 H PHE 12 H PHE 12 -1.695 -3.153 -2.497 103 HA PHE 12 HA PHE 12 -0.493 -2.311 -4.942 104 HB2 PHE 12 2HB PHE 12 -0.088 -4.776 -5.196 105 HB3 PHE 12 3HB PHE 12 0.465 -4.092 -3.666 106 HD1 PHE 12 2HD PHE 12 -2.529 -5.863 -5.166 107 HD2 PHE 12 1HD PHE 12 -0.065 -5.233 -1.684 108 HE1 PHE 12 2HE PHE 12 -3.918 -7.456 -3.897 109 HE2 PHE 12 1HE PHE 12 -1.452 -6.863 -0.421 110 HZ PHE 12 HZ PHE 12 -3.393 -7.958 -1.518 111 H TYR 13 H TYR 13 -3.633 -2.932 -4.357 112 HA TYR 13 HA TYR 13 -4.672 -4.155 -6.708 113 HB2 TYR 13 2HB TYR 13 -5.747 -1.682 -5.293 114 HB3 TYR 13 3HB TYR 13 -6.642 -2.689 -6.413 115 HD1 TYR 13 HD1 TYR 13 -6.483 -5.365 -5.659 116 HD2 TYR 13 HD2 TYR 13 -6.467 -1.912 -3.119 117 HE1 TYR 13 HE1 TYR 13 -7.554 -6.703 -3.858 118 HE2 TYR 13 HE2 TYR 13 -7.494 -3.236 -1.274 119 HH TYR 13 HH TYR 13 -8.611 -6.576 -1.746 Start of MODEL 15 1 H1 ARG 1 H1 ARG 1 -2.677 -4.314 10.020 2 H2 ARG 1 H2 ARG 1 -2.939 -2.794 10.606 3 H3 ARG 1 H3 ARG 1 -4.213 -3.741 10.167 4 HA ARG 1 HA ARG 1 -3.867 -2.087 8.536 5 HB2 ARG 1 2HB ARG 1 -1.042 -3.190 8.458 6 HB3 ARG 1 3HB ARG 1 -1.785 -2.357 7.073 7 HG2 ARG 1 2HG ARG 1 -2.434 -0.490 8.651 8 HG3 ARG 1 3HG ARG 1 -1.385 -1.215 9.873 9 HD2 ARG 1 2HD ARG 1 0.563 -0.649 8.727 10 HD3 ARG 1 3HD ARG 1 -0.235 -0.650 7.141 11 HE ARG 1 HE ARG 1 -1.484 1.397 8.425 12 HH11 ARG 1 2HH2 ARG 1 1.929 0.727 7.792 13 HH12 ARG 1 1HH2 ARG 1 2.373 2.386 7.613 14 HH21 ARG 1 1HH1 ARG 1 -0.919 3.609 8.165 15 HH22 ARG 1 2HH1 ARG 1 0.707 4.055 7.827 16 H LYS 2 H LYS 2 -2.116 -4.988 7.378 17 HA LYS 2 HA LYS 2 -2.854 -6.805 6.188 18 HB2 LYS 2 2HB LYS 2 -5.584 -5.511 5.792 19 HB3 LYS 2 3HB LYS 2 -5.092 -7.103 5.313 20 HG2 LYS 2 2HG LYS 2 -4.817 -6.671 8.240 21 HG3 LYS 2 3HG LYS 2 -6.456 -6.445 7.624 22 HD2 LYS 2 2HD LYS 2 -6.189 -8.721 6.448 23 HD3 LYS 2 3HD LYS 2 -4.725 -8.927 7.435 24 HE2 LYS 2 2HE LYS 2 -6.560 -8.099 9.325 25 HE3 LYS 2 3HE LYS 2 -7.630 -8.917 8.184 26 HZ1 LYS 2 3HZ LYS 2 -6.196 -10.885 8.413 27 HZ2 LYS 2 1HZ LYS 2 -5.293 -10.101 9.548 28 HZ3 LYS 2 2HZ LYS 2 -6.872 -10.437 9.842 29 H ARG 3 H ARG 3 -3.119 -7.054 3.843 30 HA ARG 3 HA ARG 3 -2.320 -6.545 1.794 31 HB2 ARG 3 2HB ARG 3 -4.191 -4.300 2.336 32 HB3 ARG 3 3HB ARG 3 -2.957 -3.935 1.151 33 HG2 ARG 3 2HG ARG 3 -4.897 -4.751 0.032 34 HG3 ARG 3 3HG ARG 3 -3.598 -5.914 -0.192 35 HD2 ARG 3 2HD ARG 3 -5.638 -6.265 2.029 36 HD3 ARG 3 3HD ARG 3 -6.034 -6.704 0.358 37 HE ARG 3 HE ARG 3 -3.621 -7.958 0.847 38 HH11 ARG 3 2HH2 ARG 3 -6.932 -8.087 2.025 39 HH12 ARG 3 1HH2 ARG 3 -6.909 -9.766 2.435 40 HH21 ARG 3 1HH1 ARG 3 -3.524 -10.224 1.421 41 HH22 ARG 3 2HH1 ARG 3 -4.912 -11.001 2.075 42 H ILE 4 H ILE 4 -0.887 -4.789 0.511 43 HA ILE 4 HA ILE 4 0.962 -3.537 2.339 44 HB ILE 4 HB ILE 4 2.275 -5.215 0.226 45 HG12 ILE 4 2HG1 ILE 4 2.817 -6.871 2.101 46 HG13 ILE 4 3HG1 ILE 4 1.419 -6.212 2.969 47 HG21 ILE 4 1HG2 ILE 4 3.549 -3.468 1.442 48 HG22 ILE 4 2HG2 ILE 4 3.112 -4.244 2.987 49 HG23 ILE 4 3HG2 ILE 4 4.141 -5.086 1.814 50 HD11 ILE 4 3HD1 ILE 4 1.125 -7.087 0.105 51 HD12 ILE 4 1HD1 ILE 4 1.215 -8.334 1.376 52 HD13 ILE 4 2HD1 ILE 4 -0.070 -7.118 1.416 53 H HIS 5 H HIS 5 2.194 -1.830 1.242 54 HA HIS 5 HA HIS 5 1.658 -1.406 -1.518 55 HB2 HIS 5 2HB HIS 5 0.608 0.943 -0.784 56 HB3 HIS 5 3HB HIS 5 -0.271 -0.463 -1.274 57 HD1 HIS 5 1HD HIS 5 -0.121 1.971 1.490 58 HD2 HIS 5 2HD HIS 5 -1.303 -2.018 0.855 59 HE1 HIS 5 1HE HIS 5 -1.733 1.370 3.378 60 H ILE 6 H ILE 6 2.306 1.041 -1.871 61 HA ILE 6 HA ILE 6 5.065 1.348 -0.978 62 HB ILE 6 HB ILE 6 3.400 2.936 -2.986 63 HG12 ILE 6 2HG1 ILE 6 4.912 1.479 -4.544 64 HG13 ILE 6 3HG1 ILE 6 5.064 0.405 -3.174 65 HG21 ILE 6 1HG2 ILE 6 5.677 3.438 -3.957 66 HG22 ILE 6 2HG2 ILE 6 5.419 4.177 -2.400 67 HG23 ILE 6 3HG2 ILE 6 6.413 2.700 -2.521 68 HD11 ILE 6 3HD1 ILE 6 2.759 -0.273 -3.356 69 HD12 ILE 6 1HD1 ILE 6 2.296 1.242 -4.153 70 HD13 ILE 6 2HD1 ILE 6 3.211 0.000 -5.034 71 H GLY 7 H GLY 7 5.642 3.669 -0.437 72 HA2 GLY 7 2HA GLY 7 4.718 4.584 1.961 73 HA3 GLY 7 3HA GLY 7 5.437 5.667 0.769 74 HA PRO 8 HA PRO 8 1.370 7.541 0.450 75 HB2 PRO 8 2HB PRO 8 1.352 8.672 -2.021 76 HB3 PRO 8 3HB PRO 8 2.527 9.176 -0.771 77 HG2 PRO 8 2HG PRO 8 2.955 7.218 -3.051 78 HG3 PRO 8 3HG PRO 8 4.001 8.588 -2.554 79 HD2 PRO 8 2HD PRO 8 4.418 5.979 -1.758 80 HD3 PRO 8 3HD PRO 8 4.880 7.383 -0.750 81 H GLY 9 H GLY 9 1.837 4.575 -0.777 82 HA2 GLY 9 2HA GLY 9 -0.392 4.482 -2.719 83 HA3 GLY 9 3HA GLY 9 0.741 3.173 -2.302 84 H ARG 10 H ARG 10 -2.141 2.934 -2.280 85 HA ARG 10 HA ARG 10 -2.660 2.648 0.653 86 HB2 ARG 10 2HB ARG 10 -4.878 2.886 0.330 87 HB3 ARG 10 3HB ARG 10 -4.145 4.187 -0.614 88 HG2 ARG 10 2HG ARG 10 -5.221 1.550 -1.757 89 HG3 ARG 10 3HG ARG 10 -6.107 3.057 -1.663 90 HD2 ARG 10 2HD ARG 10 -5.411 3.460 -3.699 91 HD3 ARG 10 3HD ARG 10 -3.874 3.932 -2.960 92 HE ARG 10 HE ARG 10 -3.900 1.103 -3.595 93 HH11 ARG 10 2HH2 ARG 10 -3.878 4.282 -5.185 94 HH12 ARG 10 1HH2 ARG 10 -3.330 3.646 -6.699 95 HH21 ARG 10 1HH1 ARG 10 -3.194 0.280 -5.669 96 HH22 ARG 10 2HH1 ARG 10 -3.092 1.281 -6.989 97 H ALA 11 H ALA 11 -2.249 0.872 -2.199 98 HA ALA 11 HA ALA 11 -2.097 -1.664 -1.042 99 HB1 ALA 11 1HB ALA 11 -4.819 -0.910 -2.091 100 HB2 ALA 11 2HB ALA 11 -4.233 -2.616 -2.079 101 HB3 ALA 11 3HB ALA 11 -4.366 -1.744 -0.549 102 H PHE 12 H PHE 12 -1.609 -3.250 -2.630 103 HA PHE 12 HA PHE 12 -0.554 -2.230 -5.069 104 HB2 PHE 12 2HB PHE 12 -0.077 -4.656 -5.491 105 HB3 PHE 12 3HB PHE 12 0.511 -4.050 -3.944 106 HD1 PHE 12 2HD PHE 12 -2.484 -5.830 -5.436 107 HD2 PHE 12 1HD PHE 12 0.115 -5.343 -2.028 108 HE1 PHE 12 2HE PHE 12 -3.731 -7.583 -4.238 109 HE2 PHE 12 1HE PHE 12 -1.117 -7.140 -0.844 110 HZ PHE 12 HZ PHE 12 -3.061 -8.253 -1.944 111 H TYR 13 H TYR 13 -3.646 -2.990 -4.408 112 HA TYR 13 HA TYR 13 -4.732 -4.095 -6.802 113 HB2 TYR 13 2HB TYR 13 -5.837 -1.773 -5.172 114 HB3 TYR 13 3HB TYR 13 -6.742 -2.740 -6.319 115 HD1 TYR 13 HD1 TYR 13 -6.407 -5.455 -5.748 116 HD2 TYR 13 HD2 TYR 13 -6.474 -2.171 -2.992 117 HE1 TYR 13 HE1 TYR 13 -7.351 -6.958 -4.005 118 HE2 TYR 13 HE2 TYR 13 -7.378 -3.659 -1.209 119 HH TYR 13 HH TYR 13 -8.507 -6.913 -1.893 Start of MODEL 16 1 H1 ARG 1 H1 ARG 1 -3.076 -11.100 7.990 2 H2 ARG 1 H2 ARG 1 -1.927 -11.176 9.185 3 H3 ARG 1 H3 ARG 1 -3.190 -10.114 9.286 4 HA ARG 1 HA ARG 1 -1.267 -8.884 8.643 5 HB2 ARG 1 2HB ARG 1 -1.136 -11.041 6.507 6 HB3 ARG 1 3HB ARG 1 -0.410 -9.448 6.246 7 HG2 ARG 1 2HG ARG 1 0.988 -9.711 8.263 8 HG3 ARG 1 3HG ARG 1 0.253 -11.286 8.581 9 HD2 ARG 1 2HD ARG 1 1.896 -12.206 7.377 10 HD3 ARG 1 3HD ARG 1 1.112 -11.543 5.935 11 HE ARG 1 HE ARG 1 2.769 -9.532 7.048 12 HH11 ARG 1 2HH2 ARG 1 3.087 -12.689 5.496 13 HH12 ARG 1 1HH2 ARG 1 4.679 -12.413 4.890 14 HH21 ARG 1 1HH1 ARG 1 4.922 -9.135 6.249 15 HH22 ARG 1 2HH1 ARG 1 5.734 -10.344 5.329 16 H LYS 2 H LYS 2 -1.645 -7.011 7.283 17 HA LYS 2 HA LYS 2 -4.345 -7.030 6.032 18 HB2 LYS 2 2HB LYS 2 -4.185 -4.558 6.201 19 HB3 LYS 2 3HB LYS 2 -4.168 -5.359 7.766 20 HG2 LYS 2 2HG LYS 2 -1.858 -4.960 8.108 21 HG3 LYS 2 3HG LYS 2 -1.558 -4.566 6.409 22 HD2 LYS 2 2HD LYS 2 -3.439 -2.903 8.111 23 HD3 LYS 2 3HD LYS 2 -1.686 -2.614 8.089 24 HE2 LYS 2 2HE LYS 2 -1.707 -2.310 5.654 25 HE3 LYS 2 3HE LYS 2 -3.432 -2.666 5.588 26 HZ1 LYS 2 3HZ LYS 2 -3.859 -0.695 6.876 27 HZ2 LYS 2 1HZ LYS 2 -2.252 -0.375 7.024 28 HZ3 LYS 2 2HZ LYS 2 -2.964 -0.304 5.544 29 H ARG 3 H ARG 3 -4.339 -5.308 4.154 30 HA ARG 3 HA ARG 3 -2.677 -6.217 2.039 31 HB2 ARG 3 2HB ARG 3 -3.677 -4.478 0.737 32 HB3 ARG 3 3HB ARG 3 -4.915 -5.097 1.833 33 HG2 ARG 3 2HG ARG 3 -4.217 -3.117 3.408 34 HG3 ARG 3 3HG ARG 3 -3.384 -2.477 1.976 35 HD2 ARG 3 2HD ARG 3 -5.593 -2.784 0.727 36 HD3 ARG 3 3HD ARG 3 -6.316 -3.132 2.304 37 HE ARG 3 HE ARG 3 -4.811 -0.586 1.825 38 HH11 ARG 3 2HH2 ARG 3 -7.973 -2.130 2.280 39 HH12 ARG 3 1HH2 ARG 3 -8.770 -0.701 2.817 40 HH21 ARG 3 1HH1 ARG 3 -5.855 1.320 2.551 41 HH22 ARG 3 2HH1 ARG 3 -7.532 1.320 2.981 42 H ILE 4 H ILE 4 -1.044 -4.861 0.819 43 HA ILE 4 HA ILE 4 0.531 -3.179 2.640 44 HB ILE 4 HB ILE 4 1.948 -5.072 0.781 45 HG12 ILE 4 2HG1 ILE 4 2.331 -6.460 2.941 46 HG13 ILE 4 3HG1 ILE 4 0.856 -5.681 3.554 47 HG21 ILE 4 1HG2 ILE 4 3.258 -3.254 1.782 48 HG22 ILE 4 2HG2 ILE 4 2.682 -3.718 3.407 49 HG23 ILE 4 3HG2 ILE 4 3.732 -4.800 2.471 50 HD11 ILE 4 3HD1 ILE 4 0.806 -6.927 0.817 51 HD12 ILE 4 1HD1 ILE 4 0.829 -8.014 2.226 52 HD13 ILE 4 2HD1 ILE 4 -0.475 -6.832 2.042 53 H HIS 5 H HIS 5 1.959 -1.627 1.494 54 HA HIS 5 HA HIS 5 1.555 -1.356 -1.304 55 HB2 HIS 5 2HB HIS 5 0.623 1.090 -0.788 56 HB3 HIS 5 3HB HIS 5 -0.324 -0.295 -1.199 57 HD1 HIS 5 1HD HIS 5 -0.111 2.335 1.380 58 HD2 HIS 5 2HD HIS 5 -1.536 -1.595 0.971 59 HE1 HIS 5 1HE HIS 5 -1.853 2.012 3.206 60 H ILE 6 H ILE 6 2.362 1.003 -1.802 61 HA ILE 6 HA ILE 6 5.089 1.282 -0.811 62 HB ILE 6 HB ILE 6 3.555 2.788 -2.983 63 HG12 ILE 6 2HG1 ILE 6 5.088 1.182 -4.380 64 HG13 ILE 6 3HG1 ILE 6 5.116 0.189 -2.942 65 HG21 ILE 6 1HG2 ILE 6 6.541 2.489 -2.403 66 HG22 ILE 6 2HG2 ILE 6 5.868 3.167 -3.899 67 HG23 ILE 6 3HG2 ILE 6 5.588 3.999 -2.395 68 HD11 ILE 6 3HD1 ILE 6 3.348 -0.268 -4.856 69 HD12 ILE 6 1HD1 ILE 6 2.770 -0.362 -3.196 70 HD13 ILE 6 2HD1 ILE 6 2.459 1.098 -4.149 71 H GLY 7 H GLY 7 5.720 3.602 -0.392 72 HA2 GLY 7 2HA GLY 7 4.719 4.732 1.883 73 HA3 GLY 7 3HA GLY 7 5.541 5.690 0.651 74 HA PRO 8 HA PRO 8 1.585 7.700 0.002 75 HB2 PRO 8 2HB PRO 8 1.763 8.713 -2.509 76 HB3 PRO 8 3HB PRO 8 2.911 9.206 -1.229 77 HG2 PRO 8 2HG PRO 8 3.313 7.070 -3.354 78 HG3 PRO 8 3HG PRO 8 4.402 8.436 -2.946 79 HD2 PRO 8 2HD PRO 8 4.726 5.918 -1.905 80 HD3 PRO 8 3HD PRO 8 5.128 7.389 -0.968 81 H GLY 9 H GLY 9 1.869 4.655 -0.850 82 HA2 GLY 9 2HA GLY 9 -0.194 4.515 -2.981 83 HA3 GLY 9 3HA GLY 9 0.866 3.199 -2.425 84 H ARG 10 H ARG 10 -1.998 2.992 -2.520 85 HA ARG 10 HA ARG 10 -2.690 2.989 0.393 86 HB2 ARG 10 2HB ARG 10 -4.883 3.288 -0.088 87 HB3 ARG 10 3HB ARG 10 -4.031 4.476 -1.077 88 HG2 ARG 10 2HG ARG 10 -5.134 1.800 -2.096 89 HG3 ARG 10 3HG ARG 10 -5.978 3.332 -2.158 90 HD2 ARG 10 2HD ARG 10 -5.155 3.582 -4.167 91 HD3 ARG 10 3HD ARG 10 -3.640 4.048 -3.377 92 HE ARG 10 HE ARG 10 -3.736 1.185 -3.829 93 HH11 ARG 10 2HH2 ARG 10 -3.519 4.248 -5.628 94 HH12 ARG 10 1HH2 ARG 10 -2.926 3.486 -7.065 95 HH21 ARG 10 1HH1 ARG 10 -2.976 0.199 -5.801 96 HH22 ARG 10 2HH1 ARG 10 -2.777 1.095 -7.180 97 H ALA 11 H ALA 11 -2.196 0.980 -2.267 98 HA ALA 11 HA ALA 11 -2.208 -1.481 -0.974 99 HB1 ALA 11 1HB ALA 11 -4.519 -1.391 -0.638 100 HB2 ALA 11 2HB ALA 11 -4.819 -0.709 -2.285 101 HB3 ALA 11 3HB ALA 11 -4.297 -2.421 -2.056 102 H PHE 12 H PHE 12 -1.640 -3.140 -2.436 103 HA PHE 12 HA PHE 12 -0.403 -2.297 -4.840 104 HB2 PHE 12 2HB PHE 12 -0.019 -4.771 -5.117 105 HB3 PHE 12 3HB PHE 12 0.515 -4.096 -3.580 106 HD1 PHE 12 1HD PHE 12 -2.470 -5.844 -5.127 107 HD2 PHE 12 2HD PHE 12 -0.048 -5.236 -1.610 108 HE1 PHE 12 1HE PHE 12 -3.858 -7.465 -3.892 109 HE2 PHE 12 2HE PHE 12 -1.433 -6.899 -0.384 110 HZ PHE 12 HZ PHE 12 -3.353 -7.993 -1.514 111 H TYR 13 H TYR 13 -3.572 -2.945 -4.379 112 HA TYR 13 HA TYR 13 -4.475 -4.210 -6.764 113 HB2 TYR 13 2HB TYR 13 -5.768 -1.791 -5.452 114 HB3 TYR 13 3HB TYR 13 -6.555 -2.967 -6.487 115 HD1 TYR 13 HD2 TYR 13 -5.973 -5.561 -5.481 116 HD2 TYR 13 HD1 TYR 13 -6.583 -1.913 -3.294 117 HE1 TYR 13 HE2 TYR 13 -6.778 -6.877 -3.537 118 HE2 TYR 13 HE1 TYR 13 -7.357 -3.212 -1.318 119 HH TYR 13 HH TYR 13 -7.750 -6.748 -1.392 Start of MODEL 17 1 H1 ARG 1 H1 ARG 1 -3.666 -9.954 9.340 2 H2 ARG 1 H2 ARG 1 -2.479 -9.754 10.481 3 H3 ARG 1 H3 ARG 1 -3.680 -8.629 10.287 4 HA ARG 1 HA ARG 1 -1.683 -7.794 9.314 5 HB2 ARG 1 2HB ARG 1 -1.789 -10.463 7.890 6 HB3 ARG 1 3HB ARG 1 -1.055 -9.070 7.084 7 HG2 ARG 1 2HG ARG 1 0.485 -8.714 8.946 8 HG3 ARG 1 3HG ARG 1 -0.233 -10.065 9.845 9 HD2 ARG 1 2HD ARG 1 0.483 -11.647 8.122 10 HD3 ARG 1 3HD ARG 1 1.100 -10.319 7.116 11 HE ARG 1 HE ARG 1 2.371 -10.114 9.608 12 HH11 ARG 1 2HH2 ARG 1 2.259 -12.397 6.915 13 HH12 ARG 1 1HH2 ARG 1 3.863 -12.992 7.143 14 HH21 ARG 1 1HH1 ARG 1 4.537 -10.893 9.933 15 HH22 ARG 1 2HH1 ARG 1 5.180 -12.109 8.900 16 H LYS 2 H LYS 2 -1.730 -6.920 6.833 17 HA LYS 2 HA LYS 2 -4.520 -6.526 5.986 18 HB2 LYS 2 2HB LYS 2 -2.758 -4.590 7.419 19 HB3 LYS 2 3HB LYS 2 -3.426 -3.941 5.947 20 HG2 LYS 2 2HG LYS 2 -5.252 -5.304 7.969 21 HG3 LYS 2 3HG LYS 2 -4.686 -3.648 8.202 22 HD2 LYS 2 2HD LYS 2 -5.525 -3.206 5.782 23 HD3 LYS 2 3HD LYS 2 -6.472 -4.695 5.988 24 HE2 LYS 2 2HE LYS 2 -7.848 -3.741 7.602 25 HE3 LYS 2 3HE LYS 2 -6.564 -2.703 8.230 26 HZ1 LYS 2 3HZ LYS 2 -6.809 -1.274 6.339 27 HZ2 LYS 2 1HZ LYS 2 -7.990 -2.226 5.692 28 HZ3 LYS 2 2HZ LYS 2 -8.251 -1.428 7.106 29 H ARG 3 H ARG 3 -4.048 -4.695 3.996 30 HA ARG 3 HA ARG 3 -2.343 -6.171 2.114 31 HB2 ARG 3 2HB ARG 3 -4.072 -3.663 1.936 32 HB3 ARG 3 3HB ARG 3 -2.915 -4.047 0.667 33 HG2 ARG 3 2HG ARG 3 -4.304 -5.513 -0.267 34 HG3 ARG 3 3HG ARG 3 -4.318 -6.474 1.208 35 HD2 ARG 3 2HD ARG 3 -6.126 -4.869 2.088 36 HD3 ARG 3 3HD ARG 3 -6.179 -4.189 0.458 37 HE ARG 3 HE ARG 3 -7.332 -6.016 -0.279 38 HH11 ARG 3 2HH2 ARG 3 -5.814 -6.854 2.787 39 HH12 ARG 3 1HH2 ARG 3 -6.651 -8.354 2.993 40 HH21 ARG 3 1HH1 ARG 3 -8.437 -8.058 -0.065 41 HH22 ARG 3 2HH1 ARG 3 -8.168 -9.055 1.314 42 H ILE 4 H ILE 4 -0.818 -4.658 0.759 43 HA ILE 4 HA ILE 4 0.916 -3.181 2.576 44 HB ILE 4 HB ILE 4 2.272 -5.074 0.702 45 HG12 ILE 4 2HG1 ILE 4 2.357 -6.777 2.655 46 HG13 ILE 4 3HG1 ILE 4 0.899 -5.974 3.258 47 HG21 ILE 4 1HG2 ILE 4 2.870 -4.129 3.525 48 HG22 ILE 4 2HG2 ILE 4 3.938 -5.096 2.483 49 HG23 ILE 4 3HG2 ILE 4 3.536 -3.435 2.023 50 HD11 ILE 4 3HD1 ILE 4 -0.147 -7.461 1.833 51 HD12 ILE 4 1HD1 ILE 4 0.311 -6.279 0.582 52 HD13 ILE 4 2HD1 ILE 4 1.332 -7.686 0.850 53 H HIS 5 H HIS 5 2.167 -1.566 1.489 54 HA HIS 5 HA HIS 5 1.922 -1.322 -1.333 55 HB2 HIS 5 2HB HIS 5 0.752 1.005 -0.973 56 HB3 HIS 5 3HB HIS 5 -0.114 -0.465 -1.292 57 HD1 HIS 5 1HD HIS 5 -0.118 2.330 1.191 58 HD2 HIS 5 2HD HIS 5 -1.208 -1.713 0.860 59 HE1 HIS 5 1HE HIS 5 -1.929 1.935 2.918 60 H ILE 6 H ILE 6 2.585 1.125 -1.751 61 HA ILE 6 HA ILE 6 5.220 1.474 -0.558 62 HB ILE 6 HB ILE 6 3.809 2.968 -2.814 63 HG12 ILE 6 2HG1 ILE 6 5.484 1.431 -4.117 64 HG13 ILE 6 3HG1 ILE 6 5.451 0.421 -2.691 65 HG21 ILE 6 1HG2 ILE 6 5.768 4.229 -2.066 66 HG22 ILE 6 2HG2 ILE 6 6.749 2.739 -2.001 67 HG23 ILE 6 3HG2 ILE 6 6.191 3.411 -3.545 68 HD11 ILE 6 3HD1 ILE 6 3.840 -0.061 -4.738 69 HD12 ILE 6 1HD1 ILE 6 3.172 -0.235 -3.120 70 HD13 ILE 6 2HD1 ILE 6 2.844 1.239 -4.051 71 H GLY 7 H GLY 7 5.750 3.829 -0.085 72 HA2 GLY 7 2HA GLY 7 4.567 4.846 2.165 73 HA3 GLY 7 3HA GLY 7 5.450 5.864 1.024 74 HA PRO 8 HA PRO 8 1.464 7.757 0.116 75 HB2 PRO 8 2HB PRO 8 1.773 8.794 -2.372 76 HB3 PRO 8 3HB PRO 8 2.811 9.324 -1.017 77 HG2 PRO 8 2HG PRO 8 3.444 7.235 -3.130 78 HG3 PRO 8 3HG PRO 8 4.450 8.630 -2.619 79 HD2 PRO 8 2HD PRO 8 4.763 6.087 -1.607 80 HD3 PRO 8 3HD PRO 8 5.100 7.552 -0.638 81 H GLY 9 H GLY 9 1.815 4.761 -0.520 82 HA2 GLY 9 2HA GLY 9 0.026 4.432 -2.867 83 HA3 GLY 9 3HA GLY 9 1.118 3.201 -2.192 84 H ARG 10 H ARG 10 -1.364 2.413 -2.446 85 HA ARG 10 HA ARG 10 -2.686 2.722 0.222 86 HB2 ARG 10 2HB ARG 10 -4.866 2.773 -1.269 87 HB3 ARG 10 3HB ARG 10 -3.921 4.161 -0.792 88 HG2 ARG 10 2HG ARG 10 -4.639 4.340 -3.112 89 HG3 ARG 10 3HG ARG 10 -2.901 4.407 -2.939 90 HD2 ARG 10 2HD ARG 10 -3.600 3.087 -4.913 91 HD3 ARG 10 3HD ARG 10 -2.647 2.140 -3.796 92 HE ARG 10 HE ARG 10 -4.344 0.683 -3.578 93 HH11 ARG 10 2HH2 ARG 10 -5.699 3.681 -4.850 94 HH12 ARG 10 1HH2 ARG 10 -7.252 3.012 -5.203 95 HH21 ARG 10 1HH1 ARG 10 -6.378 -0.239 -4.046 96 HH22 ARG 10 2HH1 ARG 10 -7.653 0.717 -4.698 97 H ALA 11 H ALA 11 -2.260 0.639 -2.459 98 HA ALA 11 HA ALA 11 -2.040 -1.772 -1.289 99 HB1 ALA 11 1HB ALA 11 -4.227 -1.778 -0.264 100 HB2 ALA 11 2HB ALA 11 -4.971 -1.190 -1.781 101 HB3 ALA 11 3HB ALA 11 -4.311 -2.851 -1.665 102 H PHE 12 H PHE 12 -1.661 -3.328 -2.907 103 HA PHE 12 HA PHE 12 -1.830 -2.357 -5.634 104 HB2 PHE 12 2HB PHE 12 -0.686 -4.578 -6.117 105 HB3 PHE 12 3HB PHE 12 0.178 -3.422 -5.121 106 HD1 PHE 12 1HD PHE 12 -2.045 -6.431 -4.816 107 HD2 PHE 12 2HD PHE 12 1.117 -4.118 -3.010 108 HE1 PHE 12 1HE PHE 12 -1.818 -8.118 -3.045 109 HE2 PHE 12 2HE PHE 12 1.436 -5.855 -1.347 110 HZ PHE 12 HZ PHE 12 -0.031 -7.881 -1.320 111 H TYR 13 H TYR 13 -3.629 -4.426 -3.704 112 HA TYR 13 HA TYR 13 -5.557 -5.582 -3.844 113 HB2 TYR 13 2HB TYR 13 -5.906 -3.688 -6.128 114 HB3 TYR 13 3HB TYR 13 -6.874 -5.134 -6.113 115 HD1 TYR 13 HD1 TYR 13 -5.783 -2.522 -3.677 116 HD2 TYR 13 HD2 TYR 13 -8.950 -5.050 -5.086 117 HE1 TYR 13 HE1 TYR 13 -7.356 -1.460 -2.023 118 HE2 TYR 13 HE2 TYR 13 -10.530 -4.004 -3.474 119 HH TYR 13 HH TYR 13 -9.593 -1.327 -1.305 Start of MODEL 18 1 H1 ARG 1 H1 ARG 1 -5.060 -10.064 9.000 2 H2 ARG 1 H2 ARG 1 -4.014 -11.331 8.864 3 H3 ARG 1 H3 ARG 1 -3.440 -9.808 9.104 4 HA ARG 1 HA ARG 1 -3.128 -10.424 6.810 5 HB2 ARG 1 2HB ARG 1 -6.131 -10.867 6.963 6 HB3 ARG 1 3HB ARG 1 -5.269 -10.650 5.432 7 HG2 ARG 1 2HG ARG 1 -3.880 -12.610 5.856 8 HG3 ARG 1 3HG ARG 1 -4.556 -12.785 7.483 9 HD2 ARG 1 2HD ARG 1 -6.849 -13.055 6.323 10 HD3 ARG 1 3HD ARG 1 -5.924 -13.287 4.825 11 HE ARG 1 HE ARG 1 -4.923 -14.939 6.959 12 HH11 ARG 1 2HH2 ARG 1 -7.532 -14.784 4.581 13 HH12 ARG 1 1HH2 ARG 1 -7.913 -16.466 4.666 14 HH21 ARG 1 1HH1 ARG 1 -5.442 -17.181 7.121 15 HH22 ARG 1 2HH1 ARG 1 -6.687 -17.852 6.142 16 H LYS 2 H LYS 2 -2.290 -8.291 6.832 17 HA LYS 2 HA LYS 2 -4.268 -6.075 6.766 18 HB2 LYS 2 2HB LYS 2 -2.401 -4.588 7.124 19 HB3 LYS 2 3HB LYS 2 -2.472 -5.784 8.414 20 HG2 LYS 2 2HG LYS 2 -0.582 -7.014 7.475 21 HG3 LYS 2 3HG LYS 2 -0.618 -6.032 6.009 22 HD2 LYS 2 2HD LYS 2 0.979 -4.807 6.987 23 HD3 LYS 2 3HD LYS 2 -0.333 -4.060 7.902 24 HE2 LYS 2 2HE LYS 2 0.026 -5.736 9.731 25 HE3 LYS 2 3HE LYS 2 1.333 -6.462 8.781 26 HZ1 LYS 2 3HZ LYS 2 2.248 -4.968 10.374 27 HZ2 LYS 2 1HZ LYS 2 2.472 -4.309 8.887 28 HZ3 LYS 2 2HZ LYS 2 1.298 -3.722 9.878 29 H ARG 3 H ARG 3 -3.102 -4.274 5.099 30 HA ARG 3 HA ARG 3 -2.727 -5.753 2.534 31 HB2 ARG 3 2HB ARG 3 -3.588 -2.851 2.993 32 HB3 ARG 3 3HB ARG 3 -3.268 -3.608 1.440 33 HG2 ARG 3 2HG ARG 3 -5.505 -3.780 1.441 34 HG3 ARG 3 3HG ARG 3 -5.134 -5.343 2.157 35 HD2 ARG 3 2HD ARG 3 -5.582 -2.955 3.966 36 HD3 ARG 3 3HD ARG 3 -6.975 -3.636 3.119 37 HE ARG 3 HE ARG 3 -5.805 -5.836 4.256 38 HH11 ARG 3 2HH2 ARG 3 -7.154 -2.775 5.378 39 HH12 ARG 3 1HH2 ARG 3 -7.772 -3.385 6.869 40 HH21 ARG 3 1HH1 ARG 3 -6.605 -6.704 6.314 41 HH22 ARG 3 2HH1 ARG 3 -7.473 -5.673 7.381 42 H ILE 4 H ILE 4 -1.162 -4.382 1.053 43 HA ILE 4 HA ILE 4 1.049 -3.299 2.589 44 HB ILE 4 HB ILE 4 1.841 -5.319 0.541 45 HG12 ILE 4 2HG1 ILE 4 1.965 -7.053 2.473 46 HG13 ILE 4 3HG1 ILE 4 0.728 -6.063 3.260 47 HG21 ILE 4 1HG2 ILE 4 3.724 -5.609 2.066 48 HG22 ILE 4 2HG2 ILE 4 3.494 -3.900 1.660 49 HG23 ILE 4 3HG2 ILE 4 2.961 -4.519 3.246 50 HD11 ILE 4 3HD1 ILE 4 0.599 -7.752 0.791 51 HD12 ILE 4 1HD1 ILE 4 -0.666 -7.440 2.023 52 HD13 ILE 4 2HD1 ILE 4 -0.315 -6.248 0.751 53 H HIS 5 H HIS 5 2.186 -1.719 1.420 54 HA HIS 5 HA HIS 5 1.775 -1.454 -1.379 55 HB2 HIS 5 2HB HIS 5 0.657 0.930 -0.835 56 HB3 HIS 5 3HB HIS 5 -0.170 -0.518 -1.322 57 HD1 HIS 5 1HD HIS 5 -0.116 1.970 1.459 58 HD2 HIS 5 2HD HIS 5 -1.472 -1.914 0.619 59 HE1 HIS 5 1HE HIS 5 -1.858 1.402 3.249 60 H ILE 6 H ILE 6 2.411 1.013 -1.813 61 HA ILE 6 HA ILE 6 5.135 1.351 -0.816 62 HB ILE 6 HB ILE 6 3.561 2.846 -2.962 63 HG12 ILE 6 2HG1 ILE 6 5.159 1.334 -4.385 64 HG13 ILE 6 3HG1 ILE 6 5.229 0.316 -2.967 65 HG21 ILE 6 1HG2 ILE 6 5.876 3.327 -3.855 66 HG22 ILE 6 2HG2 ILE 6 5.556 4.126 -2.341 67 HG23 ILE 6 3HG2 ILE 6 6.556 2.647 -2.364 68 HD11 ILE 6 3HD1 ILE 6 2.536 1.131 -4.159 69 HD12 ILE 6 1HD1 ILE 6 3.487 -0.175 -4.896 70 HD13 ILE 6 2HD1 ILE 6 2.918 -0.337 -3.239 71 H GLY 7 H GLY 7 5.707 3.689 -0.348 72 HA2 GLY 7 2HA GLY 7 4.674 4.712 1.963 73 HA3 GLY 7 3HA GLY 7 5.467 5.736 0.766 74 HA PRO 8 HA PRO 8 1.441 7.637 0.186 75 HB2 PRO 8 2HB PRO 8 1.578 8.730 -2.296 76 HB3 PRO 8 3HB PRO 8 2.706 9.227 -1.000 77 HG2 PRO 8 2HG PRO 8 3.189 7.191 -3.203 78 HG3 PRO 8 3HG PRO 8 4.233 8.570 -2.725 79 HD2 PRO 8 2HD PRO 8 4.613 6.006 -1.801 80 HD3 PRO 8 3HD PRO 8 5.001 7.446 -0.812 81 H GLY 9 H GLY 9 1.804 4.629 -0.732 82 HA2 GLY 9 2HA GLY 9 -0.258 4.501 -2.872 83 HA3 GLY 9 3HA GLY 9 0.890 3.217 -2.427 84 H ARG 10 H ARG 10 -2.028 3.026 -2.485 85 HA ARG 10 HA ARG 10 -2.606 2.673 0.428 86 HB2 ARG 10 2HB ARG 10 -4.802 2.993 0.053 87 HB3 ARG 10 3HB ARG 10 -3.995 4.287 -0.842 88 HG2 ARG 10 2HG ARG 10 -5.148 1.724 -2.070 89 HG3 ARG 10 3HG ARG 10 -5.976 3.264 -1.958 90 HD2 ARG 10 2HD ARG 10 -5.235 3.627 -3.994 91 HD3 ARG 10 3HD ARG 10 -3.729 4.116 -3.197 92 HE ARG 10 HE ARG 10 -3.696 1.295 -3.807 93 HH11 ARG 10 2HH2 ARG 10 -3.685 4.438 -5.437 94 HH12 ARG 10 1HH2 ARG 10 -3.082 3.821 -6.934 95 HH21 ARG 10 1HH1 ARG 10 -2.789 0.490 -5.782 96 HH22 ARG 10 2HH1 ARG 10 -2.659 1.499 -7.166 97 H ALA 11 H ALA 11 -2.063 0.945 -2.369 98 HA ALA 11 HA ALA 11 -2.089 -1.634 -1.399 99 HB1 ALA 11 1HB ALA 11 -4.777 -0.768 -2.511 100 HB2 ALA 11 2HB ALA 11 -4.220 -2.471 -2.494 101 HB3 ALA 11 3HB ALA 11 -4.407 -1.624 -0.965 102 H PHE 12 H PHE 12 -2.169 -3.206 -3.235 103 HA PHE 12 HA PHE 12 -1.069 -2.011 -5.726 104 HB2 PHE 12 2HB PHE 12 -0.207 -4.404 -5.955 105 HB3 PHE 12 3HB PHE 12 0.508 -3.356 -4.732 106 HD1 PHE 12 2HD PHE 12 -2.589 -5.598 -4.690 107 HD2 PHE 12 1HD PHE 12 1.263 -4.672 -2.948 108 HE1 PHE 12 2HE PHE 12 -2.974 -7.260 -2.936 109 HE2 PHE 12 1HE PHE 12 0.912 -6.426 -1.280 110 HZ PHE 12 HZ PHE 12 -1.227 -7.708 -1.223 111 H TYR 13 H TYR 13 -3.891 -3.183 -4.691 112 HA TYR 13 HA TYR 13 -4.796 -5.016 -6.683 113 HB2 TYR 13 2HB TYR 13 -6.479 -2.860 -5.365 114 HB3 TYR 13 3HB TYR 13 -7.048 -4.362 -6.069 115 HD1 TYR 13 HD2 TYR 13 -5.749 -6.546 -4.964 116 HD2 TYR 13 HD1 TYR 13 -6.597 -2.788 -3.050 117 HE1 TYR 13 HE2 TYR 13 -5.636 -7.659 -2.759 118 HE2 TYR 13 HE1 TYR 13 -6.445 -3.874 -0.825 119 HH TYR 13 HH TYR 13 -5.866 -7.377 -0.441 Start of MODEL 19 1 H1 ARG 1 H1 ARG 1 -7.562 -8.851 8.004 2 H2 ARG 1 H2 ARG 1 -7.458 -10.507 8.001 3 H3 ARG 1 H3 ARG 1 -6.424 -9.591 8.911 4 HA ARG 1 HA ARG 1 -5.234 -10.328 6.995 5 HB2 ARG 1 2HB ARG 1 -7.657 -9.146 5.584 6 HB3 ARG 1 3HB ARG 1 -6.086 -9.233 4.779 7 HG2 ARG 1 2HG ARG 1 -5.982 -11.660 5.135 8 HG3 ARG 1 3HG ARG 1 -7.573 -11.634 5.928 9 HD2 ARG 1 2HD ARG 1 -8.658 -10.906 3.890 10 HD3 ARG 1 3HD ARG 1 -7.094 -10.600 3.106 11 HE ARG 1 HE ARG 1 -7.346 -13.342 3.948 12 HH11 ARG 1 2HH2 ARG 1 -8.396 -11.104 1.425 13 HH12 ARG 1 1HH2 ARG 1 -8.458 -12.290 0.172 14 HH21 ARG 1 1HH1 ARG 1 -7.415 -14.960 2.278 15 HH22 ARG 1 2HH1 ARG 1 -7.900 -14.534 0.684 16 H LYS 2 H LYS 2 -3.593 -8.883 6.126 17 HA LYS 2 HA LYS 2 -3.971 -6.029 6.852 18 HB2 LYS 2 2HB LYS 2 -1.591 -5.772 6.979 19 HB3 LYS 2 3HB LYS 2 -2.135 -6.973 8.149 20 HG2 LYS 2 2HG LYS 2 -1.359 -8.799 6.731 21 HG3 LYS 2 3HG LYS 2 -0.997 -7.672 5.408 22 HD2 LYS 2 2HD LYS 2 0.680 -6.528 6.876 23 HD3 LYS 2 3HD LYS 2 0.400 -7.792 8.113 24 HE2 LYS 2 2HE LYS 2 0.923 -9.525 6.440 25 HE3 LYS 2 3HE LYS 2 1.143 -8.275 5.206 26 HZ1 LYS 2 3HZ LYS 2 3.027 -7.438 6.470 27 HZ2 LYS 2 1HZ LYS 2 2.824 -8.594 7.624 28 HZ3 LYS 2 2HZ LYS 2 3.263 -9.022 6.101 29 H ARG 3 H ARG 3 -2.426 -4.727 5.211 30 HA ARG 3 HA ARG 3 -2.539 -5.873 2.509 31 HB2 ARG 3 2HB ARG 3 -3.392 -3.771 1.581 32 HB3 ARG 3 3HB ARG 3 -4.593 -4.541 2.626 33 HG2 ARG 3 2HG ARG 3 -4.114 -2.982 4.442 34 HG3 ARG 3 3HG ARG 3 -2.727 -2.310 3.563 35 HD2 ARG 3 2HD ARG 3 -4.283 -1.658 1.715 36 HD3 ARG 3 3HD ARG 3 -5.650 -2.111 2.739 37 HE ARG 3 HE ARG 3 -3.865 0.179 2.894 38 HH11 ARG 3 2HH2 ARG 3 -6.175 -1.771 4.723 39 HH12 ARG 3 1HH2 ARG 3 -6.436 -0.622 5.989 40 HH21 ARG 3 1HH1 ARG 3 -4.218 1.774 4.583 41 HH22 ARG 3 2HH1 ARG 3 -5.292 1.456 5.898 42 H ILE 4 H ILE 4 -1.074 -4.403 1.056 43 HA ILE 4 HA ILE 4 1.046 -3.178 2.616 44 HB ILE 4 HB ILE 4 1.987 -5.191 0.619 45 HG12 ILE 4 2HG1 ILE 4 2.215 -6.833 2.632 46 HG13 ILE 4 3HG1 ILE 4 0.893 -5.906 3.350 47 HG21 ILE 4 1HG2 ILE 4 3.523 -3.609 1.757 48 HG22 ILE 4 2HG2 ILE 4 3.023 -4.281 3.330 49 HG23 ILE 4 3HG2 ILE 4 3.881 -5.297 2.149 50 HD11 ILE 4 3HD1 ILE 4 -0.297 -7.536 2.164 51 HD12 ILE 4 1HD1 ILE 4 -0.167 -6.281 0.912 52 HD13 ILE 4 2HD1 ILE 4 0.955 -7.638 0.889 53 H HIS 5 H HIS 5 2.235 -1.627 1.414 54 HA HIS 5 HA HIS 5 1.786 -1.433 -1.380 55 HB2 HIS 5 2HB HIS 5 0.725 0.958 -0.981 56 HB3 HIS 5 3HB HIS 5 -0.177 -0.494 -1.255 57 HD1 HIS 5 1HD HIS 5 0.201 2.248 1.267 58 HD2 HIS 5 2HD HIS 5 -1.338 -1.647 0.902 59 HE1 HIS 5 1HE HIS 5 -1.445 1.960 3.180 60 H ILE 6 H ILE 6 2.469 0.994 -1.903 61 HA ILE 6 HA ILE 6 5.182 1.403 -0.922 62 HB ILE 6 HB ILE 6 3.543 2.825 -3.077 63 HG12 ILE 6 2HG1 ILE 6 5.209 1.313 -4.475 64 HG13 ILE 6 3HG1 ILE 6 5.224 0.309 -3.044 65 HG21 ILE 6 1HG2 ILE 6 6.551 2.706 -2.545 66 HG22 ILE 6 2HG2 ILE 6 5.804 3.377 -4.010 67 HG23 ILE 6 3HG2 ILE 6 5.509 4.153 -2.478 68 HD11 ILE 6 3HD1 ILE 6 3.553 -0.262 -4.961 69 HD12 ILE 6 1HD1 ILE 6 2.852 -0.244 -3.347 70 HD13 ILE 6 2HD1 ILE 6 2.618 1.146 -4.424 71 H GLY 7 H GLY 7 5.720 3.707 -0.455 72 HA2 GLY 7 2HA GLY 7 4.680 4.744 1.845 73 HA3 GLY 7 3HA GLY 7 5.492 5.754 0.648 74 HA PRO 8 HA PRO 8 1.504 7.712 0.037 75 HB2 PRO 8 2HB PRO 8 1.701 8.845 -2.415 76 HB3 PRO 8 3HB PRO 8 2.853 9.276 -1.117 77 HG2 PRO 8 2HG PRO 8 3.242 7.195 -3.305 78 HG3 PRO 8 3HG PRO 8 4.322 8.570 -2.900 79 HD2 PRO 8 2HD PRO 8 4.718 6.064 -1.883 80 HD3 PRO 8 3HD PRO 8 5.052 7.525 -0.908 81 H GLY 9 H GLY 9 1.690 4.724 -0.699 82 HA2 GLY 9 2HA GLY 9 -0.297 4.587 -2.916 83 HA3 GLY 9 3HA GLY 9 0.830 3.291 -2.446 84 H ARG 10 H ARG 10 -2.013 2.951 -2.464 85 HA ARG 10 HA ARG 10 -2.593 2.813 0.470 86 HB2 ARG 10 2HB ARG 10 -4.797 3.089 0.128 87 HB3 ARG 10 3HB ARG 10 -4.047 4.330 -0.876 88 HG2 ARG 10 2HG ARG 10 -5.162 1.655 -1.890 89 HG3 ARG 10 3HG ARG 10 -6.038 3.167 -1.861 90 HD2 ARG 10 2HD ARG 10 -5.324 3.620 -3.864 91 HD3 ARG 10 3HD ARG 10 -3.694 3.847 -3.219 92 HE ARG 10 HE ARG 10 -4.004 1.078 -3.779 93 HH11 ARG 10 2HH2 ARG 10 -3.970 4.137 -5.542 94 HH12 ARG 10 1HH2 ARG 10 -3.685 3.399 -7.081 95 HH21 ARG 10 1HH1 ARG 10 -3.765 0.067 -5.875 96 HH22 ARG 10 2HH1 ARG 10 -3.577 1.024 -7.256 97 H ALA 11 H ALA 11 -2.208 0.942 -2.326 98 HA ALA 11 HA ALA 11 -2.059 -1.584 -1.188 99 HB1 ALA 11 1HB ALA 11 -4.838 -0.811 -2.126 100 HB2 ALA 11 2HB ALA 11 -4.249 -2.503 -2.107 101 HB3 ALA 11 3HB ALA 11 -4.328 -1.605 -0.590 102 H PHE 12 H PHE 12 -1.693 -3.168 -2.870 103 HA PHE 12 HA PHE 12 -1.020 -1.977 -5.468 104 HB2 PHE 12 2HB PHE 12 -0.134 -4.327 -5.844 105 HB3 PHE 12 3HB PHE 12 0.646 -3.336 -4.615 106 HD1 PHE 12 1HD PHE 12 -2.254 -5.809 -4.747 107 HD2 PHE 12 2HD PHE 12 1.342 -4.509 -2.729 108 HE1 PHE 12 1HE PHE 12 -2.523 -7.607 -3.087 109 HE2 PHE 12 2HE PHE 12 1.112 -6.366 -1.144 110 HZ PHE 12 HZ PHE 12 -0.840 -7.907 -1.278 111 H TYR 13 H TYR 13 -3.727 -3.290 -4.247 112 HA TYR 13 HA TYR 13 -4.825 -4.728 -6.510 113 HB2 TYR 13 2HB TYR 13 -6.451 -2.845 -4.802 114 HB3 TYR 13 3HB TYR 13 -6.976 -4.291 -5.646 115 HD1 TYR 13 HD1 TYR 13 -5.341 -6.454 -4.804 116 HD2 TYR 13 HD2 TYR 13 -6.661 -3.061 -2.512 117 HE1 TYR 13 HE1 TYR 13 -5.052 -7.757 -2.746 118 HE2 TYR 13 HE2 TYR 13 -6.351 -4.346 -0.412 119 HH TYR 13 HH TYR 13 -5.235 -7.739 -0.381 Start of MODEL 20 1 H1 ARG 1 H1 ARG 1 -5.276 -9.836 8.697 2 H2 ARG 1 H2 ARG 1 -4.124 -10.315 9.789 3 H3 ARG 1 H3 ARG 1 -4.737 -8.773 9.809 4 HA ARG 1 HA ARG 1 -2.593 -8.662 8.820 5 HB2 ARG 1 2HB ARG 1 -3.615 -11.102 7.458 6 HB3 ARG 1 3HB ARG 1 -2.876 -9.949 6.363 7 HG2 ARG 1 2HG ARG 1 -0.866 -10.653 6.919 8 HG3 ARG 1 3HG ARG 1 -1.077 -10.095 8.570 9 HD2 ARG 1 2HD ARG 1 -2.062 -12.815 7.606 10 HD3 ARG 1 3HD ARG 1 -0.406 -12.552 8.166 11 HE ARG 1 HE ARG 1 -1.692 -11.590 10.273 12 HH11 ARG 1 2HH2 ARG 1 -1.923 -14.660 8.538 13 HH12 ARG 1 1HH2 ARG 1 -2.418 -15.575 9.912 14 HH21 ARG 1 1HH1 ARG 1 -2.433 -12.797 12.129 15 HH22 ARG 1 2HH1 ARG 1 -2.709 -14.487 11.980 16 H LYS 2 H LYS 2 -2.255 -7.218 6.830 17 HA LYS 2 HA LYS 2 -4.796 -6.249 5.683 18 HB2 LYS 2 2HB LYS 2 -2.690 -4.605 7.144 19 HB3 LYS 2 3HB LYS 2 -3.610 -3.902 5.827 20 HG2 LYS 2 2HG LYS 2 -5.496 -5.215 7.571 21 HG3 LYS 2 3HG LYS 2 -4.420 -4.224 8.565 22 HD2 LYS 2 2HD LYS 2 -4.904 -2.252 7.154 23 HD3 LYS 2 3HD LYS 2 -5.911 -3.255 6.086 24 HE2 LYS 2 2HE LYS 2 -7.337 -3.812 8.117 25 HE3 LYS 2 3HE LYS 2 -6.426 -2.590 9.016 26 HZ1 LYS 2 3HZ LYS 2 -8.478 -1.717 8.102 27 HZ2 LYS 2 1HZ LYS 2 -7.191 -0.944 7.433 28 HZ3 LYS 2 2HZ LYS 2 -8.010 -2.084 6.572 29 H ARG 3 H ARG 3 -4.121 -4.729 3.790 30 HA ARG 3 HA ARG 3 -2.434 -6.321 2.026 31 HB2 ARG 3 2HB ARG 3 -3.885 -3.649 1.688 32 HB3 ARG 3 3HB ARG 3 -3.013 -4.479 0.386 33 HG2 ARG 3 2HG ARG 3 -4.477 -6.427 0.563 34 HG3 ARG 3 3HG ARG 3 -5.346 -5.705 1.933 35 HD2 ARG 3 2HD ARG 3 -6.153 -3.880 0.540 36 HD3 ARG 3 3HD ARG 3 -5.165 -4.452 -0.827 37 HE ARG 3 HE ARG 3 -6.934 -6.506 0.099 38 HH11 ARG 3 2HH2 ARG 3 -6.915 -3.510 -1.781 39 HH12 ARG 3 1HH2 ARG 3 -8.143 -3.995 -2.886 40 HH21 ARG 3 1HH1 ARG 3 -8.626 -7.178 -1.344 41 HH22 ARG 3 2HH1 ARG 3 -9.164 -6.126 -2.597 42 H ILE 4 H ILE 4 -0.769 -4.910 0.632 43 HA ILE 4 HA ILE 4 0.827 -3.277 2.489 44 HB ILE 4 HB ILE 4 2.152 -5.190 0.558 45 HG12 ILE 4 2HG1 ILE 4 2.726 -6.511 2.707 46 HG13 ILE 4 3HG1 ILE 4 1.318 -5.719 3.442 47 HG21 ILE 4 1HG2 ILE 4 4.065 -4.861 2.084 48 HG22 ILE 4 2HG2 ILE 4 3.529 -3.331 1.407 49 HG23 ILE 4 3HG2 ILE 4 3.087 -3.765 3.081 50 HD11 ILE 4 3HD1 ILE 4 1.062 -7.110 0.773 51 HD12 ILE 4 1HD1 ILE 4 1.131 -8.083 2.260 52 HD13 ILE 4 2HD1 ILE 4 -0.157 -6.891 2.053 53 H HIS 5 H HIS 5 2.187 -1.666 1.370 54 HA HIS 5 HA HIS 5 1.721 -1.329 -1.411 55 HB2 HIS 5 2HB HIS 5 0.706 1.042 -0.898 56 HB3 HIS 5 3HB HIS 5 -0.220 -0.391 -1.173 57 HD1 HIS 5 1HD HIS 5 0.116 2.345 1.326 58 HD2 HIS 5 2HD HIS 5 -1.219 -1.636 1.087 59 HE1 HIS 5 1HE HIS 5 -1.490 1.998 3.274 60 H ILE 6 H ILE 6 2.434 1.071 -1.857 61 HA ILE 6 HA ILE 6 5.166 1.428 -0.900 62 HB ILE 6 HB ILE 6 3.551 2.917 -3.024 63 HG12 ILE 6 2HG1 ILE 6 5.117 1.392 -4.471 64 HG13 ILE 6 3HG1 ILE 6 5.202 0.374 -3.054 65 HG21 ILE 6 1HG2 ILE 6 5.554 4.179 -2.429 66 HG22 ILE 6 2HG2 ILE 6 6.552 2.701 -2.491 67 HG23 ILE 6 3HG2 ILE 6 5.834 3.395 -3.960 68 HD11 ILE 6 3HD1 ILE 6 3.418 -0.098 -4.957 69 HD12 ILE 6 1HD1 ILE 6 2.888 -0.272 -3.289 70 HD13 ILE 6 2HD1 ILE 6 2.490 1.204 -4.185 71 H GLY 7 H GLY 7 5.718 3.744 -0.428 72 HA2 GLY 7 2HA GLY 7 4.728 4.805 1.870 73 HA3 GLY 7 3HA GLY 7 5.471 5.819 0.633 74 HA PRO 8 HA PRO 8 1.412 7.666 0.124 75 HB2 PRO 8 2HB PRO 8 1.450 8.683 -2.386 76 HB3 PRO 8 3HB PRO 8 2.634 9.224 -1.157 77 HG2 PRO 8 2HG PRO 8 3.024 7.109 -3.306 78 HG3 PRO 8 3HG PRO 8 4.084 8.507 -2.931 79 HD2 PRO 8 2HD PRO 8 4.514 5.985 -1.925 80 HD3 PRO 8 3HD PRO 8 4.936 7.461 -1.007 81 H GLY 9 H GLY 9 1.964 4.660 -1.026 82 HA2 GLY 9 2HA GLY 9 -0.257 4.427 -2.951 83 HA3 GLY 9 3HA GLY 9 0.860 3.149 -2.407 84 H ARG 10 H ARG 10 -1.928 2.739 -2.390 85 HA ARG 10 HA ARG 10 -2.552 2.828 0.542 86 HB2 ARG 10 2HB ARG 10 -4.736 3.154 0.144 87 HB3 ARG 10 3HB ARG 10 -3.940 4.291 -0.948 88 HG2 ARG 10 2HG ARG 10 -5.118 1.580 -1.744 89 HG3 ARG 10 3HG ARG 10 -5.957 3.106 -1.856 90 HD2 ARG 10 2HD ARG 10 -5.241 3.329 -3.891 91 HD3 ARG 10 3HD ARG 10 -3.621 3.641 -3.255 92 HE ARG 10 HE ARG 10 -3.818 0.843 -3.540 93 HH11 ARG 10 2HH2 ARG 10 -4.174 3.679 -5.629 94 HH12 ARG 10 1HH2 ARG 10 -3.749 2.852 -7.083 95 HH21 ARG 10 1HH1 ARG 10 -3.086 -0.250 -5.524 96 HH22 ARG 10 2HH1 ARG 10 -3.210 0.559 -7.022 97 H ALA 11 H ALA 11 -2.116 0.763 -2.063 98 HA ALA 11 HA ALA 11 -2.060 -1.674 -0.750 99 HB1 ALA 11 1HB ALA 11 -4.306 -1.725 -0.207 100 HB2 ALA 11 2HB ALA 11 -4.791 -0.880 -1.722 101 HB3 ALA 11 3HB ALA 11 -4.280 -2.592 -1.765 102 H PHE 12 H PHE 12 -1.436 -3.305 -2.250 103 HA PHE 12 HA PHE 12 -0.605 -2.470 -4.783 104 HB2 PHE 12 2HB PHE 12 -0.363 -4.905 -5.303 105 HB3 PHE 12 3HB PHE 12 0.444 -4.342 -3.855 106 HD1 PHE 12 1HD PHE 12 -2.363 -6.392 -5.124 107 HD2 PHE 12 2HD PHE 12 -0.085 -5.224 -1.669 108 HE1 PHE 12 1HE PHE 12 -3.475 -8.156 -3.807 109 HE2 PHE 12 2HE PHE 12 -1.187 -7.021 -0.343 110 HZ PHE 12 HZ PHE 12 -2.897 -8.474 -1.404 111 H TYR 13 H TYR 13 -3.393 -4.217 -3.991 112 HA TYR 13 HA TYR 13 -5.486 -4.549 -4.784 113 HB2 TYR 13 2HB TYR 13 -4.768 -2.316 -6.663 114 HB3 TYR 13 3HB TYR 13 -6.079 -3.403 -7.013 115 HD1 TYR 13 HD2 TYR 13 -4.819 -1.176 -4.319 116 HD2 TYR 13 HD1 TYR 13 -8.226 -3.024 -6.154 117 HE1 TYR 13 HE2 TYR 13 -6.339 0.240 -2.920 118 HE2 TYR 13 HE1 TYR 13 -9.750 -1.651 -4.737 119 HH TYR 13 HH TYR 13 -8.548 0.778 -2.406 Start of MODEL 21 1 H1 ARG 1 H1 ARG 1 -2.590 -5.133 10.742 2 H2 ARG 1 H2 ARG 1 -2.382 -3.537 11.141 3 H3 ARG 1 H3 ARG 1 -3.799 -4.067 10.470 4 HA ARG 1 HA ARG 1 -2.568 -2.961 8.770 5 HB2 ARG 1 2HB ARG 1 -0.386 -4.765 9.836 6 HB3 ARG 1 3HB ARG 1 -0.381 -4.339 8.120 7 HG2 ARG 1 2HG ARG 1 -0.332 -1.979 8.597 8 HG3 ARG 1 3HG ARG 1 -0.526 -2.257 10.339 9 HD2 ARG 1 2HD ARG 1 1.643 -3.287 10.509 10 HD3 ARG 1 3HD ARG 1 1.837 -3.327 8.744 11 HE ARG 1 HE ARG 1 1.485 -0.677 9.226 12 HH11 ARG 1 2HH2 ARG 1 3.738 -3.055 10.562 13 HH12 ARG 1 1HH2 ARG 1 5.014 -1.925 10.827 14 HH21 ARG 1 1HH1 ARG 1 3.192 0.850 9.553 15 HH22 ARG 1 2HH1 ARG 1 4.690 0.342 10.230 16 H LYS 2 H LYS 2 -3.005 -3.710 6.603 17 HA LYS 2 HA LYS 2 -3.250 -6.561 6.134 18 HB2 LYS 2 2HB LYS 2 -5.617 -4.644 5.789 19 HB3 LYS 2 3HB LYS 2 -5.482 -6.220 5.003 20 HG2 LYS 2 2HG LYS 2 -5.275 -7.254 7.332 21 HG3 LYS 2 3HG LYS 2 -5.764 -5.668 7.976 22 HD2 LYS 2 2HD LYS 2 -7.825 -5.776 6.546 23 HD3 LYS 2 3HD LYS 2 -7.325 -7.392 5.999 24 HE2 LYS 2 2HE LYS 2 -7.334 -8.154 8.393 25 HE3 LYS 2 3HE LYS 2 -7.956 -6.563 8.865 26 HZ1 LYS 2 3HZ LYS 2 -9.896 -6.992 7.489 27 HZ2 LYS 2 1HZ LYS 2 -9.316 -8.473 7.067 28 HZ3 LYS 2 2HZ LYS 2 -9.725 -8.165 8.627 29 H ARG 3 H ARG 3 -3.159 -6.915 3.848 30 HA ARG 3 HA ARG 3 -2.159 -6.642 1.847 31 HB2 ARG 3 2HB ARG 3 -3.556 -3.955 2.002 32 HB3 ARG 3 3HB ARG 3 -2.844 -4.609 0.523 33 HG2 ARG 3 2HG ARG 3 -5.005 -6.079 2.087 34 HG3 ARG 3 3HG ARG 3 -5.375 -4.900 0.831 35 HD2 ARG 3 2HD ARG 3 -4.401 -6.180 -0.883 36 HD3 ARG 3 3HD ARG 3 -3.499 -7.202 0.230 37 HE ARG 3 HE ARG 3 -6.325 -7.397 -0.529 38 HH11 ARG 3 2HH2 ARG 3 -3.815 -8.531 1.675 39 HH12 ARG 3 1HH2 ARG 3 -4.640 -9.977 2.141 40 HH21 ARG 3 1HH1 ARG 3 -7.432 -9.337 0.037 41 HH22 ARG 3 2HH1 ARG 3 -6.756 -10.448 1.173 42 H ILE 4 H ILE 4 -0.671 -4.858 0.490 43 HA ILE 4 HA ILE 4 1.042 -3.499 2.369 44 HB ILE 4 HB ILE 4 2.543 -5.119 0.370 45 HG12 ILE 4 2HG1 ILE 4 2.939 -6.891 2.132 46 HG13 ILE 4 3HG1 ILE 4 1.500 -6.289 2.980 47 HG21 ILE 4 1HG2 ILE 4 4.251 -5.022 2.102 48 HG22 ILE 4 2HG2 ILE 4 3.614 -3.397 1.823 49 HG23 ILE 4 3HG2 ILE 4 3.092 -4.325 3.253 50 HD11 ILE 4 3HD1 ILE 4 0.098 -7.206 1.418 51 HD12 ILE 4 1HD1 ILE 4 1.185 -6.805 0.073 52 HD13 ILE 4 2HD1 ILE 4 1.487 -8.253 1.069 53 H HIS 5 H HIS 5 2.300 -1.810 1.267 54 HA HIS 5 HA HIS 5 1.823 -1.456 -1.517 55 HB2 HIS 5 2HB HIS 5 0.694 0.867 -0.915 56 HB3 HIS 5 3HB HIS 5 -0.172 -0.578 -1.286 57 HD1 HIS 5 1HD HIS 5 0.038 2.015 1.351 58 HD2 HIS 5 2HD HIS 5 -1.113 -2.010 0.924 59 HE1 HIS 5 1HE HIS 5 -1.643 1.555 3.184 60 H ILE 6 H ILE 6 2.420 1.002 -1.894 61 HA ILE 6 HA ILE 6 5.138 1.415 -0.935 62 HB ILE 6 HB ILE 6 3.434 2.909 -2.986 63 HG12 ILE 6 2HG1 ILE 6 5.068 1.524 -4.498 64 HG13 ILE 6 3HG1 ILE 6 5.232 0.466 -3.116 65 HG21 ILE 6 1HG2 ILE 6 6.443 2.852 -2.467 66 HG22 ILE 6 2HG2 ILE 6 5.678 3.550 -3.911 67 HG23 ILE 6 3HG2 ILE 6 5.350 4.260 -2.354 68 HD11 ILE 6 3HD1 ILE 6 2.958 -0.306 -3.344 69 HD12 ILE 6 1HD1 ILE 6 2.462 1.169 -4.191 70 HD13 ILE 6 2HD1 ILE 6 3.457 -0.052 -5.012 71 H GLY 7 H GLY 7 5.644 3.714 -0.352 72 HA2 GLY 7 2HA GLY 7 4.649 4.605 2.017 73 HA3 GLY 7 3HA GLY 7 5.378 5.704 0.848 74 HA PRO 8 HA PRO 8 1.320 7.562 0.476 75 HB2 PRO 8 2HB PRO 8 1.315 8.686 -1.999 76 HB3 PRO 8 3HB PRO 8 2.483 9.194 -0.743 77 HG2 PRO 8 2HG PRO 8 2.925 7.206 -2.997 78 HG3 PRO 8 3HG PRO 8 3.957 8.598 -2.534 79 HD2 PRO 8 2HD PRO 8 4.430 6.033 -1.676 80 HD3 PRO 8 3HD PRO 8 4.818 7.458 -0.669 81 H GLY 9 H GLY 9 1.815 4.603 -0.771 82 HA2 GLY 9 2HA GLY 9 -0.504 4.467 -2.613 83 HA3 GLY 9 3HA GLY 9 0.693 3.192 -2.270 84 H ARG 10 H ARG 10 -2.073 2.736 -2.120 85 HA ARG 10 HA ARG 10 -2.570 2.440 0.796 86 HB2 ARG 10 2HB ARG 10 -3.874 4.058 -0.022 87 HB3 ARG 10 3HB ARG 10 -4.224 3.300 -1.566 88 HG2 ARG 10 2HG ARG 10 -5.233 2.260 1.101 89 HG3 ARG 10 3HG ARG 10 -6.092 3.459 0.133 90 HD2 ARG 10 2HD ARG 10 -5.690 0.521 -0.496 91 HD3 ARG 10 3HD ARG 10 -7.174 1.418 -0.370 92 HE ARG 10 HE ARG 10 -5.402 1.169 -2.661 93 HH11 ARG 10 2HH2 ARG 10 -7.916 3.171 -1.201 94 HH12 ARG 10 1HH2 ARG 10 -8.424 3.914 -2.675 95 HH21 ARG 10 1HH1 ARG 10 -6.085 2.121 -4.681 96 HH22 ARG 10 2HH1 ARG 10 -7.336 3.305 -4.698 97 H ALA 11 H ALA 11 -2.469 0.789 -2.270 98 HA ALA 11 HA ALA 11 -1.977 -1.653 -1.073 99 HB1 ALA 11 1HB ALA 11 -4.849 -1.314 -1.910 100 HB2 ALA 11 2HB ALA 11 -4.046 -2.915 -1.925 101 HB3 ALA 11 3HB ALA 11 -4.168 -2.023 -0.408 102 H PHE 12 H PHE 12 -1.875 -3.372 -2.755 103 HA PHE 12 HA PHE 12 -0.847 -2.302 -5.244 104 HB2 PHE 12 2HB PHE 12 -0.327 -4.724 -5.637 105 HB3 PHE 12 3HB PHE 12 0.337 -4.060 -4.144 106 HD1 PHE 12 1HD PHE 12 -2.684 -5.974 -5.398 107 HD2 PHE 12 2HD PHE 12 0.109 -5.317 -2.176 108 HE1 PHE 12 1HE PHE 12 -3.754 -7.778 -4.106 109 HE2 PHE 12 2HE PHE 12 -0.947 -7.167 -0.900 110 HZ PHE 12 HZ PHE 12 -2.883 -8.400 -1.863 111 H TYR 13 H TYR 13 -3.857 -3.034 -4.363 112 HA TYR 13 HA TYR 13 -5.084 -4.491 -6.440 113 HB2 TYR 13 2HB TYR 13 -6.086 -2.039 -4.932 114 HB3 TYR 13 3HB TYR 13 -7.093 -3.014 -5.986 115 HD1 TYR 13 HD2 TYR 13 -6.749 -5.706 -5.439 116 HD2 TYR 13 HD1 TYR 13 -6.547 -2.431 -2.688 117 HE1 TYR 13 HE2 TYR 13 -7.565 -7.206 -3.621 118 HE2 TYR 13 HE1 TYR 13 -7.349 -3.901 -0.838 119 HH TYR 13 HH TYR 13 -8.870 -6.147 -0.829