*HEADER VIRAL PROTEIN 09-APR-08 SMS20015 *TITLE NMR STRUCTURE OF A V3 (SF2 ISOLATE) PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ENVELOPE GLYCOPROTEIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: PND DOMAIN, UNP RESIDUES 36-48; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: V3 (SF2 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: CHEMICAL SYNTHESIS *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 9.00 102 LYS+ HA 102 LYS+ QD 6.50 HA 102 LYS+ QE 9.00 HA 103 SER HN 3.60 HB2 102 LYS+ QE 9.00 HB2 103 SER HN 7.20 HB3 102 LYS+ QE 9.00 HB3 103 SER HN 7.20 QB 103 SER HN 6.52 103 SER HN 104 ILE HN 8.00 HA 104 ILE HN 3.10 HA 104 ILE HB 4.80 HA 104 ILE HG12 5.20 HA 104 ILE HG13 5.20 HA 104 ILE QG1 4.78 HA 104 ILE QD1 4.30 104 ILE HN 104 ILE HB 3.70 HN 104 ILE HG12 3.60 HN 104 ILE HG13 3.60 HN 104 ILE QD1 6.70 HN 105 ASN HN 4.20 HA 104 ILE HG12 3.60 HA 104 ILE HG13 3.60 HA 105 ASN HN 3.00 HB 105 ASN HN 4.30 QG2 105 ASN HN 3.00 QG2 111 ALA HN 4.60 QG2 112 PHE CG 8.70 QG2 112 PHE CZ 10.00 HG12 105 ASN HN 4.40 HG13 105 ASN HN 4.40 QG1 105 ASN HN 4.16 105 ASN HN 105 ASN HB2 3.50 HN 105 ASN HB3 3.50 HN 105 ASN HD21 5.30 HN 105 ASN HD22 5.30 HN 105 ASN QD2 4.45 HN 106 ILE HN 4.60 HA 105 ASN HD21 4.70 HA 105 ASN HD22 4.70 HA 105 ASN QD2 3.89 HA 106 ILE HN 3.00 HA 106 ILE HA 4.90 HA 106 ILE HB 5.40 HB2 105 ASN HD21 4.00 HB2 105 ASN HD22 4.00 HB2 106 ILE HN 4.30 HB3 105 ASN HD21 4.00 HB3 105 ASN HD22 4.00 HB3 106 ILE HN 4.30 QB 105 ASN QD2 3.25 QB 106 ILE HN 4.11 HD21 106 ILE HN 4.40 HD21 107 GLY HN 4.30 HD21 107 GLY QA 5.10 HD22 106 ILE HN 4.40 HD22 107 GLY HN 4.30 HD22 107 GLY QA 5.10 QD2 106 ILE HN 3.88 QD2 106 ILE HA 4.87 QD2 106 ILE QD1 6.67 QD2 107 GLY HN 4.06 QD2 107 GLY QA 4.73 QD2 109 GLY HN 6.27 QD2 109 GLY QA 6.27 QD2 110 ARG+ HA 5.27 QD2 110 ARG+ QG 7.17 106 ILE HN 106 ILE HB 3.60 HN 106 ILE HG12 3.60 HN 106 ILE HG13 3.60 HN 106 ILE QG1 3.39 HN 106 ILE QD1 6.80 HN 107 GLY HN 3.90 HA 106 ILE HG12 3.60 HA 106 ILE HG13 3.60 HA 107 GLY HN 3.40 HA 107 GLY QA 6.10 HB 107 GLY HN 4.20 QG2 107 GLY HN 3.00 QG2 107 GLY QA 4.70 QG2 109 GLY QA 7.90 HG12 107 GLY HN 4.60 HG13 107 GLY HN 4.60 QG1 107 GLY HN 4.42 QD1 107 GLY HN 5.10 107 GLY HN 108 PRO HD2 4.00 HN 108 PRO HD3 4.00 QA 108 PRO QB 5.78 QA 109 GLY HN 6.60 108 PRO HA 109 GLY HN 3.50 HA 109 GLY QA 5.90 QB 109 GLY QA 8.58 QG 109 GLY HN 5.50 QG 109 GLY QA 7.70 109 GLY HN 110 ARG+ HN 4.90 HN 110 ARG+ QG 8.80 QA 110 ARG+ HA 6.40 QA 110 ARG+ HB2 7.80 QA 110 ARG+ HB3 7.80 QA 110 ARG+ QG 7.10 QA 111 ALA HN 7.40 QA 111 ALA HA 6.90 110 ARG+ HN 110 ARG+ HB2 4.10 HN 110 ARG+ HB3 4.10 HN 110 ARG+ QG 4.90 HN 110 ARG+ QD 5.90 HN 111 ALA HN 4.70 HN 111 ALA HA 4.80 HA 110 ARG+ QD 5.20 HA 111 ALA HN 3.20 HA 111 ALA QB 4.60 HB2 111 ALA HN 4.70 HB3 111 ALA HN 4.70 QB 111 ALA HN 4.52 QG 111 ALA HN 5.30 QD 111 ALA HN 7.40 QD 111 ALA QB 8.80 111 ALA HN 111 ALA QB 3.10 HN 112 PHE HN 4.50 HN 113 TYR CG 9.80 HA 112 PHE HN 3.20 HA 112 PHE HA 4.50 HA 112 PHE QB 5.48 HA 112 PHE CG 6.90 HA 113 TYR HN 6.60 HA 113 TYR CG 6.20 QB 112 PHE HN 3.50 QB 112 PHE HA 4.90 QB 112 PHE QB 6.38 QB 112 PHE CG 6.30 QB 112 PHE CZ 8.10 QB 113 TYR HN 4.60 QB 113 TYR CG 6.90 QB 113 TYR CZ 9.70 112 PHE HN 112 PHE HB2 4.10 HN 112 PHE HB3 4.10 HN 112 PHE QB 3.76 HN 112 PHE CZ 9.00 HN 113 TYR HN 4.10 HN 113 TYR CG 6.10 HA 112 PHE CZ 5.90 HA 113 TYR HN 3.20 HB2 113 TYR HN 4.50 HB3 113 TYR HN 4.50 CG 113 TYR HN 6.40 CG 113 TYR HA 7.20 113 TYR HN 113 TYR CZ 9.00 HA 113 TYR CZ 6.00 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 H1 ARG 1 -2.624 -1.526 13.374 2 H2 ARG 1 H2 ARG 1 -1.506 -0.777 12.438 3 H3 ARG 1 H3 ARG 1 -2.854 0.044 12.924 4 HA ARG 1 HA ARG 1 -2.760 -2.246 11.097 5 HB2 ARG 1 HB3 ARG 1 -5.126 -2.193 10.949 6 HB3 ARG 1 HB2 ARG 1 -4.704 -2.273 12.652 7 HG2 ARG 1 HG2 ARG 1 -4.979 0.428 12.447 8 HG3 ARG 1 HG3 ARG 1 -5.988 -0.051 11.079 9 HD2 ARG 1 HD2 ARG 1 -7.521 0.060 12.778 10 HD3 ARG 1 HD3 ARG 1 -7.168 -1.660 12.716 11 HE ARG 1 HE ARG 1 -5.784 -1.455 14.673 12 HH11 ARG 1 HH12 ARG 1 -7.937 1.336 14.088 13 HH12 ARG 1 HH11 ARG 1 -7.929 1.839 15.731 14 HH21 ARG 1 HH21 ARG 1 -5.743 -0.700 16.859 15 HH22 ARG 1 HH22 ARG 1 -6.667 0.679 17.306 16 H LYS 2 H LYS 2 -1.072 0.042 10.447 17 HA LYS 2 HA LYS 2 -2.731 1.412 8.400 18 HB2 LYS 2 2HB LYS 2 0.274 1.536 8.981 19 HB3 LYS 2 3HB LYS 2 -0.532 2.189 7.551 20 HG2 LYS 2 3HG LYS 2 -0.575 4.075 8.767 21 HG3 LYS 2 2HG LYS 2 -2.098 3.370 9.343 22 HD2 LYS 2 2HD LYS 2 -0.755 2.470 11.323 23 HD3 LYS 2 3HD LYS 2 0.619 3.424 10.696 24 HE2 LYS 2 2HE LYS 2 -0.977 5.426 10.636 25 HE3 LYS 2 3HE LYS 2 -2.132 4.440 11.530 26 HZ1 LYS 2 3HZ LYS 2 -0.393 4.201 13.262 27 HZ2 LYS 2 1HZ LYS 2 -0.869 5.764 13.044 28 HZ3 LYS 2 2HZ LYS 2 0.563 5.250 12.425 29 H SER 3 H SER 3 -3.539 -0.473 7.345 30 HA SER 3 HA SER 3 -1.603 -2.380 6.275 31 HB2 SER 3 2HB SER 3 -4.419 -1.659 5.303 32 HB3 SER 3 3HB SER 3 -3.483 -3.111 4.873 33 HG SER 3 HG SER 3 -4.946 -3.544 6.565 34 H ILE 4 H ILE 4 -0.081 -1.678 5.101 35 HA ILE 4 HA ILE 4 -0.200 0.827 3.652 36 HB ILE 4 HB ILE 4 2.093 -1.143 3.452 37 HG12 ILE 4 2HG1 ILE 4 2.871 0.358 5.505 38 HG13 ILE 4 3HG1 ILE 4 1.190 0.273 5.920 39 HG21 ILE 4 1HG2 ILE 4 2.035 1.888 3.887 40 HG22 ILE 4 2HG2 ILE 4 3.385 0.908 3.282 41 HG23 ILE 4 3HG2 ILE 4 1.969 1.220 2.265 42 HD11 ILE 4 3HD1 ILE 4 3.135 -2.058 5.454 43 HD12 ILE 4 1HD1 ILE 4 2.560 -1.485 7.030 44 HD13 ILE 4 2HD1 ILE 4 1.440 -2.283 5.920 45 H ASN 5 H ASN 5 1.635 -0.551 1.612 46 HA ASN 5 HA ASN 5 -0.539 -1.379 -0.243 47 HB2 ASN 5 2HB ASN 5 0.446 0.732 -0.805 48 HB3 ASN 5 3HB ASN 5 2.090 0.063 -0.661 49 HD21 ASN 5 1HD2 ASN 5 2.786 -1.502 -2.160 50 HD22 ASN 5 2HD2 ASN 5 1.986 -1.615 -3.699 51 H ILE 6 H ILE 6 -0.048 -3.028 -1.684 52 HA ILE 6 HA ILE 6 1.593 -5.226 -0.697 53 HB ILE 6 HB ILE 6 -0.033 -4.856 -3.251 54 HG12 ILE 6 2HG1 ILE 6 -0.859 -6.283 -0.691 55 HG13 ILE 6 3HG1 ILE 6 -1.385 -4.657 -1.132 56 HG21 ILE 6 1HG2 ILE 6 1.730 -6.764 -3.246 57 HG22 ILE 6 2HG2 ILE 6 0.803 -7.474 -1.923 58 HG23 ILE 6 3HG2 ILE 6 0.065 -7.247 -3.526 59 HD11 ILE 6 3HD1 ILE 6 -3.117 -6.152 -1.787 60 HD12 ILE 6 1HD1 ILE 6 -1.996 -7.186 -2.685 61 HD13 ILE 6 2HD1 ILE 6 -2.334 -5.529 -3.256 62 H GLY 7 H GLY 7 1.749 -4.806 -4.114 63 HA2 GLY 7 2HA GLY 7 4.585 -3.864 -3.918 64 HA3 GLY 7 3HA GLY 7 3.987 -5.017 -5.115 65 HA PRO 8 HA PRO 8 3.203 -1.444 -7.650 66 HB2 PRO 8 2HB PRO 8 1.367 -2.375 -9.449 67 HB3 PRO 8 3HB PRO 8 3.061 -2.952 -9.411 68 HG2 PRO 8 2HG PRO 8 0.631 -4.271 -8.155 69 HG3 PRO 8 3HG PRO 8 1.882 -5.021 -9.196 70 HD2 PRO 8 2HD PRO 8 1.979 -5.160 -6.466 71 HD3 PRO 8 3HD PRO 8 3.469 -5.015 -7.450 72 H GLY 9 H GLY 9 2.293 -0.107 -5.938 73 HA2 GLY 9 2HA GLY 9 -0.241 0.955 -6.491 74 HA3 GLY 9 3HA GLY 9 -0.450 -0.212 -5.176 75 H ARG 10 H ARG 10 -1.050 1.990 -4.114 76 HA ARG 10 HA ARG 10 1.149 2.612 -2.363 77 HB2 ARG 10 2HB ARG 10 -0.272 4.886 -3.845 78 HB3 ARG 10 3HB ARG 10 0.750 5.081 -2.413 79 HG2 ARG 10 2HG ARG 10 2.650 4.021 -3.709 80 HG3 ARG 10 3HG ARG 10 1.623 4.117 -5.161 81 HD2 ARG 10 2HD ARG 10 1.431 6.573 -4.832 82 HD3 ARG 10 3HD ARG 10 2.477 6.443 -3.407 83 HE ARG 10 HE ARG 10 3.371 5.495 -6.083 84 HH11 ARG 10 2HH2 ARG 10 3.906 7.713 -3.368 85 HH12 ARG 10 1HH2 ARG 10 5.462 8.229 -3.902 86 HH21 ARG 10 2HH1 ARG 10 5.439 6.193 -6.812 87 HH22 ARG 10 1HH1 ARG 10 6.343 7.350 -5.910 88 H ALA 11 H ALA 11 0.227 3.782 -0.378 89 HA ALA 11 HA ALA 11 -2.680 3.593 -0.132 90 HB1 ALA 11 1HB ALA 11 -0.667 2.111 1.623 91 HB2 ALA 11 2HB ALA 11 -2.397 2.275 1.992 92 HB3 ALA 11 3HB ALA 11 -1.878 1.354 0.560 93 H PHE 12 H PHE 12 -3.401 5.025 1.596 94 HA PHE 12 HA PHE 12 -1.314 6.452 3.105 95 HB2 PHE 12 2HB PHE 12 -3.392 7.790 1.343 96 HB3 PHE 12 3HB PHE 12 -2.463 8.621 2.581 97 HD1 PHE 12 HD2 PHE 12 -0.015 8.959 2.348 98 HD2 PHE 12 HD1 PHE 12 -2.363 7.199 -0.806 99 HE1 PHE 12 HE2 PHE 12 1.823 9.390 0.741 100 HE2 PHE 12 HE1 PHE 12 -0.523 7.626 -2.414 101 HZ PHE 12 HZ PHE 12 1.574 8.730 -1.642 102 H TYR 13 H TYR 13 -2.074 5.258 4.862 103 HA TYR 13 HA TYR 13 -4.487 6.230 6.152 104 HB2 TYR 13 2HB TYR 13 -3.941 3.257 5.713 105 HB3 TYR 13 3HB TYR 13 -5.193 3.930 6.744 106 HD1 TYR 13 HD2 TYR 13 -7.169 5.092 5.753 107 HD2 TYR 13 HD1 TYR 13 -4.237 3.103 3.320 108 HE1 TYR 13 HE2 TYR 13 -8.767 5.089 3.842 109 HE2 TYR 13 HE1 TYR 13 -5.804 3.117 1.392 110 HH TYR 13 HH TYR 13 -7.941 3.719 0.647 Start of MODEL 2 1 H1 ARG 1 H1 ARG 1 -1.324 -2.589 13.709 2 H2 ARG 1 H2 ARG 1 0.001 -2.083 14.572 3 H3 ARG 1 H3 ARG 1 -1.238 -1.045 14.236 4 HA ARG 1 HA ARG 1 0.545 -0.536 12.766 5 HB2 ARG 1 HB2 ARG 1 0.357 -3.516 12.137 6 HB3 ARG 1 HB3 ARG 1 1.086 -2.341 11.029 7 HG2 ARG 1 HG2 ARG 1 2.552 -1.569 12.953 8 HG3 ARG 1 HG3 ARG 1 2.015 -2.984 13.867 9 HD2 ARG 1 HD2 ARG 1 3.236 -3.183 11.086 10 HD3 ARG 1 HD3 ARG 1 4.238 -3.104 12.540 11 HE ARG 1 HE ARG 1 2.631 -5.145 13.193 12 HH11 ARG 1 HH22 ARG 1 4.497 -4.505 10.255 13 HH12 ARG 1 HH21 ARG 1 4.910 -6.154 9.970 14 HH21 ARG 1 HH11 ARG 1 3.202 -7.375 12.837 15 HH22 ARG 1 HH12 ARG 1 4.156 -7.809 11.472 16 H LYS 2 H LYS 2 -0.131 0.427 10.753 17 HA LYS 2 HA LYS 2 -2.975 -0.038 10.092 18 HB2 LYS 2 2HB LYS 2 -1.512 2.296 10.138 19 HB3 LYS 2 3HB LYS 2 -1.204 1.785 8.484 20 HG2 LYS 2 2HG LYS 2 -3.109 2.970 8.090 21 HG3 LYS 2 3HG LYS 2 -3.901 1.453 8.513 22 HD2 LYS 2 2HD LYS 2 -3.403 3.854 10.327 23 HD3 LYS 2 3HD LYS 2 -4.954 3.337 9.655 24 HE2 LYS 2 2HE LYS 2 -4.746 1.183 10.942 25 HE3 LYS 2 3HE LYS 2 -3.255 1.806 11.673 26 HZ1 LYS 2 3HZ LYS 2 -5.946 2.995 11.930 27 HZ2 LYS 2 1HZ LYS 2 -5.127 2.195 13.109 28 HZ3 LYS 2 2HZ LYS 2 -4.578 3.648 12.561 29 H SER 3 H SER 3 -3.336 -0.305 7.566 30 HA SER 3 HA SER 3 -1.421 -2.366 6.601 31 HB2 SER 3 2HB SER 3 -3.958 -2.806 6.684 32 HB3 SER 3 3HB SER 3 -4.110 -1.572 5.416 33 HG SER 3 HG SER 3 -2.881 -4.108 5.332 34 H ILE 4 H ILE 4 -0.175 -1.938 4.833 35 HA ILE 4 HA ILE 4 -0.166 0.793 3.752 36 HB ILE 4 HB ILE 4 1.903 -1.350 3.240 37 HG12 ILE 4 2HG1 ILE 4 3.041 -0.142 5.211 38 HG13 ILE 4 3HG1 ILE 4 1.421 0.149 5.797 39 HG21 ILE 4 1HG2 ILE 4 1.882 1.048 2.118 40 HG22 ILE 4 2HG2 ILE 4 2.153 1.661 3.743 41 HG23 ILE 4 3HG2 ILE 4 3.351 0.589 2.994 42 HD11 ILE 4 3HD1 ILE 4 1.627 -2.656 5.069 43 HD12 ILE 4 1HD1 ILE 4 3.085 -2.226 5.965 44 HD13 ILE 4 2HD1 ILE 4 1.495 -1.958 6.700 45 H ASN 5 H ASN 5 1.313 -0.694 1.488 46 HA ASN 5 HA ASN 5 -0.990 -1.508 -0.217 47 HB2 ASN 5 2HB ASN 5 -0.268 0.602 -0.966 48 HB3 ASN 5 3HB ASN 5 1.441 0.193 -0.767 49 HD21 ASN 5 1HD2 ASN 5 2.303 -1.501 -2.131 50 HD22 ASN 5 2HD2 ASN 5 1.772 -1.456 -3.791 51 H ILE 6 H ILE 6 -0.405 -3.114 -1.790 52 HA ILE 6 HA ILE 6 1.324 -5.236 -0.852 53 HB ILE 6 HB ILE 6 -0.176 -4.751 -3.468 54 HG12 ILE 6 2HG1 ILE 6 -1.052 -6.638 -1.276 55 HG13 ILE 6 3HG1 ILE 6 -1.537 -4.951 -1.235 56 HG21 ILE 6 1HG2 ILE 6 0.030 -7.546 -3.033 57 HG22 ILE 6 2HG2 ILE 6 0.877 -6.620 -4.256 58 HG23 ILE 6 3HG2 ILE 6 1.642 -6.931 -2.675 59 HD11 ILE 6 3HD1 ILE 6 -1.997 -6.610 -3.734 60 HD12 ILE 6 1HD1 ILE 6 -3.164 -6.542 -2.396 61 HD13 ILE 6 2HD1 ILE 6 -2.724 -5.060 -3.269 62 H GLY 7 H GLY 7 1.778 -4.900 -4.202 63 HA2 GLY 7 2HA GLY 7 4.513 -3.772 -3.784 64 HA3 GLY 7 3HA GLY 7 4.063 -4.937 -5.034 65 HA PRO 8 HA PRO 8 3.439 -1.493 -7.681 66 HB2 PRO 8 2HB PRO 8 1.689 -2.429 -9.563 67 HB3 PRO 8 3HB PRO 8 3.348 -3.070 -9.378 68 HG2 PRO 8 2HG PRO 8 0.782 -4.228 -8.241 69 HG3 PRO 8 3HG PRO 8 2.070 -5.077 -9.156 70 HD2 PRO 8 2HD PRO 8 1.970 -5.089 -6.425 71 HD3 PRO 8 3HD PRO 8 3.531 -5.052 -7.304 72 H GLY 9 H GLY 9 2.502 -0.112 -6.020 73 HA2 GLY 9 2HA GLY 9 0.142 1.176 -6.732 74 HA3 GLY 9 3HA GLY 9 -0.306 -0.014 -5.497 75 H ARG 10 H ARG 10 -0.805 1.953 -4.203 76 HA ARG 10 HA ARG 10 1.341 2.576 -2.404 77 HB2 ARG 10 2HB ARG 10 1.097 5.059 -2.579 78 HB3 ARG 10 3HB ARG 10 1.829 4.364 -4.022 79 HG2 ARG 10 2HG ARG 10 0.141 5.083 -5.368 80 HG3 ARG 10 3HG ARG 10 -1.096 4.461 -4.292 81 HD2 ARG 10 2HD ARG 10 -1.550 6.705 -4.294 82 HD3 ARG 10 3HD ARG 10 -0.642 6.497 -2.789 83 HE ARG 10 HE ARG 10 1.251 7.131 -4.731 84 HH11 ARG 10 2HH2 ARG 10 -1.641 8.655 -3.400 85 HH12 ARG 10 1HH2 ARG 10 -1.179 10.273 -3.781 86 HH21 ARG 10 1HH1 ARG 10 1.886 9.307 -5.312 87 HH22 ARG 10 2HH1 ARG 10 0.875 10.643 -4.906 88 H ALA 11 H ALA 11 0.374 3.814 -0.462 89 HA ALA 11 HA ALA 11 -2.570 3.670 -0.422 90 HB1 ALA 11 1HB ALA 11 -2.420 2.523 1.795 91 HB2 ALA 11 2HB ALA 11 -1.875 1.490 0.445 92 HB3 ALA 11 3HB ALA 11 -0.681 2.277 1.517 93 H PHE 12 H PHE 12 -3.397 5.285 0.835 94 HA PHE 12 HA PHE 12 -1.853 6.458 3.000 95 HB2 PHE 12 2HB PHE 12 -2.827 8.108 0.639 96 HB3 PHE 12 3HB PHE 12 -2.367 8.787 2.195 97 HD1 PHE 12 1HD PHE 12 0.038 8.110 3.082 98 HD2 PHE 12 2HD PHE 12 -1.161 7.896 -1.033 99 HE1 PHE 12 1HE PHE 12 2.418 8.274 2.390 100 HE2 PHE 12 2HE PHE 12 1.238 8.063 -1.736 101 HZ PHE 12 HZ PHE 12 3.016 8.260 -0.021 102 H TYR 13 H TYR 13 -3.379 5.545 4.329 103 HA TYR 13 HA TYR 13 -6.074 6.692 4.370 104 HB2 TYR 13 2HB TYR 13 -5.366 3.729 4.595 105 HB3 TYR 13 3HB TYR 13 -6.841 4.423 5.227 106 HD1 TYR 13 HD2 TYR 13 -4.983 3.791 2.055 107 HD2 TYR 13 HD1 TYR 13 -8.769 4.662 3.898 108 HE1 TYR 13 HE2 TYR 13 -6.155 3.222 -0.081 109 HE2 TYR 13 HE1 TYR 13 -9.946 4.078 1.806 110 HH TYR 13 HH TYR 13 -9.712 3.263 -0.378 Start of MODEL 3 1 H1 ARG 1 H1 ARG 1 -4.954 2.660 7.977 2 H2 ARG 1 H2 ARG 1 -6.108 3.592 8.711 3 H3 ARG 1 H3 ARG 1 -4.529 4.061 8.691 4 HA ARG 1 HA ARG 1 -5.030 3.282 10.836 5 HB2 ARG 1 HB2 ARG 1 -5.943 0.765 9.388 6 HB3 ARG 1 HB3 ARG 1 -5.378 0.751 11.063 7 HG2 ARG 1 HG2 ARG 1 -7.096 2.584 11.548 8 HG3 ARG 1 HG3 ARG 1 -7.813 2.190 9.971 9 HD2 ARG 1 HD2 ARG 1 -8.046 -0.200 10.727 10 HD3 ARG 1 HD3 ARG 1 -7.329 0.240 12.274 11 HE ARG 1 HE ARG 1 -9.235 1.314 12.951 12 HH11 ARG 1 HH22 ARG 1 -9.675 0.154 9.635 13 HH12 ARG 1 HH21 ARG 1 -11.385 0.383 9.620 14 HH21 ARG 1 HH11 ARG 1 -11.532 1.619 12.947 15 HH22 ARG 1 HH12 ARG 1 -12.456 1.227 11.548 16 H LYS 2 H LYS 2 -3.687 0.621 8.762 17 HA LYS 2 HA LYS 2 -0.989 1.386 9.503 18 HB2 LYS 2 2HB LYS 2 -2.385 -0.917 10.878 19 HB3 LYS 2 3HB LYS 2 -0.712 -1.135 10.361 20 HG2 LYS 2 2HG LYS 2 -0.080 0.970 11.600 21 HG3 LYS 2 3HG LYS 2 -1.732 1.025 12.241 22 HD2 LYS 2 2HD LYS 2 -0.385 0.011 13.908 23 HD3 LYS 2 3HD LYS 2 -1.396 -1.261 13.196 24 HE2 LYS 2 2HE LYS 2 0.593 -1.843 11.696 25 HE3 LYS 2 3HE LYS 2 1.549 -0.679 12.623 26 HZ1 LYS 2 3HZ LYS 2 1.828 -2.914 13.443 27 HZ2 LYS 2 1HZ LYS 2 1.089 -2.003 14.596 28 HZ3 LYS 2 2HZ LYS 2 0.214 -3.081 13.710 29 H SER 3 H SER 3 -3.078 -1.253 8.129 30 HA SER 3 HA SER 3 -1.166 -2.462 6.565 31 HB2 SER 3 2HB SER 3 -4.055 -1.841 5.813 32 HB3 SER 3 3HB SER 3 -3.060 -3.159 5.154 33 HG SER 3 HG SER 3 -3.323 -4.248 6.964 34 H ILE 4 H ILE 4 0.061 -1.896 4.906 35 HA ILE 4 HA ILE 4 -0.216 0.745 3.709 36 HB ILE 4 HB ILE 4 2.018 -1.218 3.187 37 HG12 ILE 4 2HG1 ILE 4 3.137 0.085 5.053 38 HG13 ILE 4 3HG1 ILE 4 1.547 0.366 5.717 39 HG21 ILE 4 1HG2 ILE 4 3.268 0.844 2.873 40 HG22 ILE 4 2HG2 ILE 4 1.744 1.139 2.025 41 HG23 ILE 4 3HG2 ILE 4 1.990 1.811 3.631 42 HD11 ILE 4 3HD1 ILE 4 2.511 -2.455 5.055 43 HD12 ILE 4 1HD1 ILE 4 3.051 -1.649 6.535 44 HD13 ILE 4 2HD1 ILE 4 1.336 -1.955 6.302 45 H ASN 5 H ASN 5 1.332 -0.649 1.435 46 HA ASN 5 HA ASN 5 -0.937 -1.637 -0.214 47 HB2 ASN 5 2HB ASN 5 -0.298 0.527 -0.903 48 HB3 ASN 5 3HB ASN 5 1.429 0.148 -0.798 49 HD21 ASN 5 1HD2 ASN 5 2.279 -1.431 -2.261 50 HD22 ASN 5 2HD2 ASN 5 1.635 -1.418 -3.876 51 H ILE 6 H ILE 6 -0.222 -3.157 -1.843 52 HA ILE 6 HA ILE 6 1.626 -5.200 -0.877 53 HB ILE 6 HB ILE 6 0.113 -4.886 -3.510 54 HG12 ILE 6 2HG1 ILE 6 -0.778 -6.498 -1.083 55 HG13 ILE 6 3HG1 ILE 6 -1.420 -4.907 -1.489 56 HG21 ILE 6 1HG2 ILE 6 0.642 -7.052 -4.062 57 HG22 ILE 6 2HG2 ILE 6 2.084 -6.750 -3.075 58 HG23 ILE 6 3HG2 ILE 6 0.726 -7.601 -2.376 59 HD11 ILE 6 3HD1 ILE 6 -1.611 -7.342 -3.299 60 HD12 ILE 6 1HD1 ILE 6 -2.912 -6.640 -2.320 61 HD13 ILE 6 2HD1 ILE 6 -2.217 -5.709 -3.661 62 H GLY 7 H GLY 7 2.087 -5.074 -4.183 63 HA2 GLY 7 2HA GLY 7 4.663 -3.613 -3.887 64 HA3 GLY 7 3HA GLY 7 4.266 -4.801 -5.134 65 HA PRO 8 HA PRO 8 3.254 -1.445 -7.755 66 HB2 PRO 8 2HB PRO 8 1.421 -2.491 -9.502 67 HB3 PRO 8 3HB PRO 8 3.124 -3.036 -9.436 68 HG2 PRO 8 2HG PRO 8 0.723 -4.324 -8.097 69 HG3 PRO 8 3HG PRO 8 1.975 -5.110 -9.113 70 HD2 PRO 8 2HD PRO 8 2.113 -5.123 -6.394 71 HD3 PRO 8 3HD PRO 8 3.591 -4.960 -7.393 72 H GLY 9 H GLY 9 2.352 -0.053 -6.085 73 HA2 GLY 9 2HA GLY 9 -0.164 1.039 -6.619 74 HA3 GLY 9 3HA GLY 9 -0.396 -0.164 -5.341 75 H ARG 10 H ARG 10 -0.993 1.923 -4.168 76 HA ARG 10 HA ARG 10 1.139 2.438 -2.334 77 HB2 ARG 10 2HB ARG 10 0.029 4.740 -4.006 78 HB3 ARG 10 3HB ARG 10 0.444 4.987 -2.320 79 HG2 ARG 10 2HG ARG 10 2.766 3.823 -3.129 80 HG3 ARG 10 3HG ARG 10 2.253 4.613 -4.641 81 HD2 ARG 10 2HD ARG 10 1.756 6.681 -3.125 82 HD3 ARG 10 3HD ARG 10 2.688 5.824 -1.881 83 HE ARG 10 HE ARG 10 4.124 6.013 -4.371 84 HH11 ARG 10 2HH2 ARG 10 3.240 7.799 -1.458 85 HH12 ARG 10 1HH2 ARG 10 4.441 9.028 -1.630 86 HH21 ARG 10 1HH1 ARG 10 5.735 7.687 -4.664 87 HH22 ARG 10 2HH1 ARG 10 5.898 8.951 -3.503 88 H ALA 11 H ALA 11 0.217 3.675 -0.433 89 HA ALA 11 HA ALA 11 -2.685 3.560 -0.237 90 HB1 ALA 11 1HB ALA 11 -2.476 2.400 1.991 91 HB2 ALA 11 2HB ALA 11 -1.954 1.371 0.638 92 HB3 ALA 11 3HB ALA 11 -0.741 2.171 1.664 93 H PHE 12 H PHE 12 -3.301 4.801 1.846 94 HA PHE 12 HA PHE 12 -1.265 6.816 2.587 95 HB2 PHE 12 2HB PHE 12 -4.030 7.414 1.463 96 HB3 PHE 12 3HB PHE 12 -2.889 8.610 2.058 97 HD1 PHE 12 2HD PHE 12 -3.691 6.281 -0.713 98 HD2 PHE 12 1HD PHE 12 -0.996 9.339 0.684 99 HE1 PHE 12 2HE PHE 12 -2.777 6.521 -3.006 100 HE2 PHE 12 1HE PHE 12 -0.104 9.599 -1.618 101 HZ PHE 12 HZ PHE 12 -0.990 8.186 -3.466 102 H TYR 13 H TYR 13 -1.522 5.304 4.593 103 HA TYR 13 HA TYR 13 -3.838 5.915 6.245 104 HB2 TYR 13 2HB TYR 13 -3.338 3.281 4.786 105 HB3 TYR 13 3HB TYR 13 -4.228 3.297 6.279 106 HD1 TYR 13 HD2 TYR 13 -5.983 5.606 6.182 107 HD2 TYR 13 HD1 TYR 13 -4.866 2.841 3.067 108 HE1 TYR 13 HE2 TYR 13 -8.123 6.060 5.022 109 HE2 TYR 13 HE1 TYR 13 -6.991 3.306 1.888 110 HH TYR 13 HH TYR 13 -8.969 4.565 1.894 Start of MODEL 4 1 H1 ARG 1 H1 ARG 1 -3.653 -0.412 14.131 2 H2 ARG 1 H2 ARG 1 -2.532 -1.166 15.103 3 H3 ARG 1 H3 ARG 1 -2.259 0.347 14.489 4 HA ARG 1 HA ARG 1 -0.968 -1.165 13.253 5 HB2 ARG 1 HB2 ARG 1 -1.952 -2.924 11.938 6 HB3 ARG 1 HB3 ARG 1 -2.279 -3.211 13.635 7 HG2 ARG 1 HG2 ARG 1 -4.428 -1.793 12.050 8 HG3 ARG 1 HG3 ARG 1 -4.109 -3.481 11.672 9 HD2 ARG 1 HD2 ARG 1 -4.442 -4.085 14.076 10 HD3 ARG 1 HD3 ARG 1 -4.836 -2.400 14.422 11 HE ARG 1 HE ARG 1 -6.905 -2.656 13.497 12 HH11 ARG 1 HH22 ARG 1 -4.966 -5.489 12.623 13 HH12 ARG 1 HH21 ARG 1 -6.289 -6.377 11.959 14 HH21 ARG 1 HH11 ARG 1 -8.690 -3.843 12.616 15 HH22 ARG 1 HH12 ARG 1 -8.446 -5.418 11.968 16 H LYS 2 H LYS 2 -0.925 -1.086 10.714 17 HA LYS 2 HA LYS 2 -2.870 0.758 9.554 18 HB2 LYS 2 2HB LYS 2 -1.050 2.225 8.675 19 HB3 LYS 2 3HB LYS 2 -1.262 2.328 10.422 20 HG2 LYS 2 2HG LYS 2 0.682 0.655 10.636 21 HG3 LYS 2 3HG LYS 2 0.991 0.925 8.919 22 HD2 LYS 2 2HD LYS 2 0.873 3.185 10.957 23 HD3 LYS 2 3HD LYS 2 2.345 2.264 10.615 24 HE2 LYS 2 2HE LYS 2 2.133 2.866 8.194 25 HE3 LYS 2 3HE LYS 2 0.757 3.907 8.598 26 HZ1 LYS 2 3HZ LYS 2 2.226 5.186 10.014 27 HZ2 LYS 2 1HZ LYS 2 3.500 4.202 9.663 28 HZ3 LYS 2 2HZ LYS 2 2.829 5.133 8.486 29 H SER 3 H SER 3 -3.333 -0.140 7.533 30 HA SER 3 HA SER 3 -1.474 -2.222 6.512 31 HB2 SER 3 2HB SER 3 -4.356 -1.479 5.949 32 HB3 SER 3 3HB SER 3 -3.383 -2.319 4.722 33 HG SER 3 HG SER 3 -4.073 -3.975 5.858 34 H ILE 4 H ILE 4 -0.121 -1.778 4.957 35 HA ILE 4 HA ILE 4 -0.102 0.868 3.703 36 HB ILE 4 HB ILE 4 1.972 -1.299 3.268 37 HG12 ILE 4 2HG1 ILE 4 3.061 0.023 5.270 38 HG13 ILE 4 3HG1 ILE 4 1.410 0.148 5.820 39 HG21 ILE 4 1HG2 ILE 4 2.209 1.722 3.726 40 HG22 ILE 4 2HG2 ILE 4 3.421 0.642 3.012 41 HG23 ILE 4 3HG2 ILE 4 1.960 1.079 2.110 42 HD11 ILE 4 3HD1 ILE 4 1.529 -2.553 5.275 43 HD12 ILE 4 1HD1 ILE 4 3.238 -2.230 5.561 44 HD13 ILE 4 2HD1 ILE 4 2.051 -1.864 6.829 45 H ASN 5 H ASN 5 1.382 -0.663 1.506 46 HA ASN 5 HA ASN 5 -0.927 -1.508 -0.185 47 HB2 ASN 5 2HB ASN 5 -0.253 0.596 -0.955 48 HB3 ASN 5 3HB ASN 5 1.466 0.238 -0.748 49 HD21 ASN 5 1HD2 ASN 5 2.365 -1.470 -2.093 50 HD22 ASN 5 2HD2 ASN 5 1.850 -1.431 -3.761 51 H ILE 6 H ILE 6 -0.341 -3.087 -1.776 52 HA ILE 6 HA ILE 6 1.370 -5.215 -0.817 53 HB ILE 6 HB ILE 6 -0.133 -4.781 -3.442 54 HG12 ILE 6 2HG1 ILE 6 -1.062 -6.583 -1.201 55 HG13 ILE 6 3HG1 ILE 6 -1.489 -4.877 -1.195 56 HG21 ILE 6 1HG2 ILE 6 -0.030 -7.519 -3.078 57 HG22 ILE 6 2HG2 ILE 6 1.086 -6.635 -4.097 58 HG23 ILE 6 3HG2 ILE 6 1.538 -7.043 -2.424 59 HD11 ILE 6 3HD1 ILE 6 -2.523 -5.029 -3.396 60 HD12 ILE 6 1HD1 ILE 6 -2.110 -6.752 -3.508 61 HD13 ILE 6 2HD1 ILE 6 -3.253 -6.189 -2.272 62 H GLY 7 H GLY 7 1.765 -4.847 -4.185 63 HA2 GLY 7 2HA GLY 7 4.523 -3.750 -3.801 64 HA3 GLY 7 3HA GLY 7 4.065 -4.931 -5.032 65 HA PRO 8 HA PRO 8 3.397 -1.517 -7.710 66 HB2 PRO 8 2HB PRO 8 1.640 -2.489 -9.568 67 HB3 PRO 8 3HB PRO 8 3.306 -3.118 -9.388 68 HG2 PRO 8 2HG PRO 8 0.758 -4.275 -8.210 69 HG3 PRO 8 3HG PRO 8 2.036 -5.129 -9.133 70 HD2 PRO 8 2HD PRO 8 1.979 -5.118 -6.404 71 HD3 PRO 8 3HD PRO 8 3.528 -5.065 -7.304 72 H GLY 9 H GLY 9 2.456 -0.115 -6.072 73 HA2 GLY 9 2HA GLY 9 0.048 1.109 -6.768 74 HA3 GLY 9 3HA GLY 9 -0.336 -0.069 -5.498 75 H ARG 10 H ARG 10 -0.858 1.938 -4.241 76 HA ARG 10 HA ARG 10 1.300 2.459 -2.455 77 HB2 ARG 10 2HB ARG 10 1.267 4.899 -2.516 78 HB3 ARG 10 3HB ARG 10 1.772 4.277 -4.093 79 HG2 ARG 10 2HG ARG 10 -0.488 4.700 -5.014 80 HG3 ARG 10 3HG ARG 10 -1.060 5.198 -3.416 81 HD2 ARG 10 2HD ARG 10 -0.672 7.222 -4.447 82 HD3 ARG 10 3HD ARG 10 0.771 6.998 -3.466 83 HE ARG 10 HE ARG 10 0.494 6.920 -6.390 84 HH11 ARG 10 2HH2 ARG 10 2.695 6.398 -3.667 85 HH12 ARG 10 1HH2 ARG 10 4.137 6.621 -4.587 86 HH21 ARG 10 1HH1 ARG 10 2.409 7.246 -7.631 87 HH22 ARG 10 2HH1 ARG 10 3.962 7.109 -6.898 88 H ALA 11 H ALA 11 0.366 3.785 -0.503 89 HA ALA 11 HA ALA 11 -2.574 3.644 -0.425 90 HB1 ALA 11 1HB ALA 11 -1.864 1.481 0.474 91 HB2 ALA 11 2HB ALA 11 -0.648 2.288 1.505 92 HB3 ALA 11 3HB ALA 11 -2.380 2.530 1.818 93 H PHE 12 H PHE 12 -3.427 5.037 1.182 94 HA PHE 12 HA PHE 12 -1.636 6.437 2.994 95 HB2 PHE 12 2HB PHE 12 -3.246 7.843 0.843 96 HB3 PHE 12 3HB PHE 12 -2.759 8.643 2.327 97 HD1 PHE 12 1HD PHE 12 -0.283 8.726 2.938 98 HD2 PHE 12 2HD PHE 12 -1.677 7.674 -0.984 99 HE1 PHE 12 1HE PHE 12 1.906 9.430 1.987 100 HE2 PHE 12 2HE PHE 12 0.487 8.478 -1.958 101 HZ PHE 12 HZ PHE 12 2.280 9.324 -0.468 102 H TYR 13 H TYR 13 -2.708 5.383 4.622 103 HA TYR 13 HA TYR 13 -5.419 6.194 5.268 104 HB2 TYR 13 2HB TYR 13 -4.545 3.272 5.236 105 HB3 TYR 13 3HB TYR 13 -6.078 3.894 5.820 106 HD1 TYR 13 HD1 TYR 13 -7.414 5.362 3.950 107 HD2 TYR 13 HD2 TYR 13 -4.588 2.213 3.158 108 HE1 TYR 13 HE1 TYR 13 -8.515 4.931 1.757 109 HE2 TYR 13 HE2 TYR 13 -5.661 1.782 0.970 110 HH TYR 13 HH TYR 13 -7.423 2.357 -0.470 Start of MODEL 5 1 H1 ARG 1 H1 ARG 1 -5.651 1.674 11.809 2 H2 ARG 1 H2 ARG 1 -6.863 1.918 10.711 3 H3 ARG 1 H3 ARG 1 -5.889 0.591 10.598 4 HA ARG 1 HA ARG 1 -5.194 2.184 8.951 5 HB2 ARG 1 HB2 ARG 1 -4.909 3.963 11.406 6 HB3 ARG 1 HB3 ARG 1 -4.213 4.334 9.841 7 HG2 ARG 1 HG2 ARG 1 -6.188 5.073 8.988 8 HG3 ARG 1 HG3 ARG 1 -7.067 3.669 9.596 9 HD2 ARG 1 HD2 ARG 1 -6.880 4.788 11.934 10 HD3 ARG 1 HD3 ARG 1 -6.444 6.261 11.043 11 HE ARG 1 HE ARG 1 -8.798 5.170 9.902 12 HH11 ARG 1 HH22 ARG 1 -7.716 6.819 12.821 13 HH12 ARG 1 HH21 ARG 1 -9.288 7.333 13.320 14 HH21 ARG 1 HH11 ARG 1 -10.944 5.802 10.564 15 HH22 ARG 1 HH12 ARG 1 -11.161 6.753 11.984 16 H LYS 2 H LYS 2 -3.376 1.019 8.433 17 HA LYS 2 HA LYS 2 -0.957 1.317 9.632 18 HB2 LYS 2 2HB LYS 2 -2.222 -0.312 11.481 19 HB3 LYS 2 3HB LYS 2 -1.606 -1.518 10.356 20 HG2 LYS 2 2HG LYS 2 0.621 -0.100 10.469 21 HG3 LYS 2 3HG LYS 2 -0.076 0.572 11.945 22 HD2 LYS 2 2HD LYS 2 0.300 -2.410 11.425 23 HD3 LYS 2 3HD LYS 2 1.517 -1.389 12.201 24 HE2 LYS 2 2HE LYS 2 0.009 -0.843 14.029 25 HE3 LYS 2 3HE LYS 2 -1.315 -1.735 13.263 26 HZ1 LYS 2 3HZ LYS 2 -0.182 -3.016 14.989 27 HZ2 LYS 2 1HZ LYS 2 -0.055 -3.752 13.524 28 HZ3 LYS 2 2HZ LYS 2 1.230 -2.941 14.153 29 H SER 3 H SER 3 -3.102 -1.125 8.098 30 HA SER 3 HA SER 3 -1.109 -2.477 6.642 31 HB2 SER 3 2HB SER 3 -3.633 -3.031 6.931 32 HB3 SER 3 3HB SER 3 -3.901 -1.940 5.556 33 HG SER 3 HG SER 3 -2.705 -3.287 4.276 34 H ILE 4 H ILE 4 0.087 -1.961 4.945 35 HA ILE 4 HA ILE 4 -0.185 0.680 3.728 36 HB ILE 4 HB ILE 4 2.010 -1.313 3.143 37 HG12 ILE 4 2HG1 ILE 4 3.158 0.057 5.048 38 HG13 ILE 4 3HG1 ILE 4 1.568 0.086 5.758 39 HG21 ILE 4 1HG2 ILE 4 2.090 1.703 3.665 40 HG22 ILE 4 2HG2 ILE 4 3.290 0.720 2.804 41 HG23 ILE 4 3HG2 ILE 4 1.727 1.097 2.058 42 HD11 ILE 4 3HD1 ILE 4 3.108 -2.430 4.900 43 HD12 ILE 4 1HD1 ILE 4 3.096 -1.776 6.545 44 HD13 ILE 4 2HD1 ILE 4 1.611 -2.420 5.855 45 H ASN 5 H ASN 5 1.287 -0.648 1.421 46 HA ASN 5 HA ASN 5 -1.004 -1.716 -0.151 47 HB2 ASN 5 2HB ASN 5 -0.444 0.450 -0.940 48 HB3 ASN 5 3HB ASN 5 1.294 0.130 -0.835 49 HD21 ASN 5 1HD2 ASN 5 2.161 -1.564 -2.234 50 HD22 ASN 5 2HD2 ASN 5 1.529 -1.527 -3.861 51 H ILE 6 H ILE 6 -0.317 -3.263 -1.742 52 HA ILE 6 HA ILE 6 1.579 -5.273 -0.863 53 HB ILE 6 HB ILE 6 0.012 -4.850 -3.443 54 HG12 ILE 6 2HG1 ILE 6 -0.826 -6.803 -1.290 55 HG13 ILE 6 3HG1 ILE 6 -1.328 -5.124 -1.193 56 HG21 ILE 6 1HG2 ILE 6 1.996 -6.854 -2.843 57 HG22 ILE 6 2HG2 ILE 6 0.432 -7.659 -2.873 58 HG23 ILE 6 3HG2 ILE 6 0.939 -6.729 -4.276 59 HD11 ILE 6 3HD1 ILE 6 -2.370 -5.191 -3.379 60 HD12 ILE 6 1HD1 ILE 6 -1.824 -6.864 -3.634 61 HD13 ILE 6 2HD1 ILE 6 -3.011 -6.494 -2.363 62 H GLY 7 H GLY 7 1.981 -5.000 -4.191 63 HA2 GLY 7 2HA GLY 7 4.598 -3.614 -3.851 64 HA3 GLY 7 3HA GLY 7 4.197 -4.785 -5.106 65 HA PRO 8 HA PRO 8 3.280 -1.388 -7.707 66 HB2 PRO 8 2HB PRO 8 1.583 -2.424 -9.574 67 HB3 PRO 8 3HB PRO 8 3.270 -2.990 -9.383 68 HG2 PRO 8 2HG PRO 8 0.757 -4.250 -8.237 69 HG3 PRO 8 3HG PRO 8 2.084 -5.049 -9.141 70 HD2 PRO 8 2HD PRO 8 1.970 -5.026 -6.405 71 HD3 PRO 8 3HD PRO 8 3.528 -4.961 -7.287 72 H GLY 9 H GLY 9 2.292 -0.168 -5.960 73 HA2 GLY 9 2HA GLY 9 -0.066 1.157 -6.614 74 HA3 GLY 9 3HA GLY 9 -0.518 -0.113 -5.453 75 H ARG 10 H ARG 10 -0.884 2.309 -4.368 76 HA ARG 10 HA ARG 10 1.260 2.492 -2.384 77 HB2 ARG 10 2HB ARG 10 0.617 4.706 -4.298 78 HB3 ARG 10 3HB ARG 10 0.466 5.153 -2.612 79 HG2 ARG 10 2HG ARG 10 2.621 5.757 -3.134 80 HG3 ARG 10 3HG ARG 10 2.814 4.274 -2.210 81 HD2 ARG 10 2HD ARG 10 2.625 3.869 -5.150 82 HD3 ARG 10 3HD ARG 10 3.974 4.900 -4.684 83 HE ARG 10 HE ARG 10 3.696 2.068 -4.324 84 HH11 ARG 10 2HH2 ARG 10 5.271 4.874 -2.907 85 HH12 ARG 10 1HH2 ARG 10 6.536 3.978 -2.135 86 HH21 ARG 10 1HH1 ARG 10 5.313 0.840 -3.327 87 HH22 ARG 10 2HH1 ARG 10 6.564 1.591 -2.400 88 H ALA 11 H ALA 11 0.334 3.775 -0.442 89 HA ALA 11 HA ALA 11 -2.592 3.681 -0.328 90 HB1 ALA 11 1HB ALA 11 -0.685 2.058 1.404 91 HB2 ALA 11 2HB ALA 11 -2.312 2.502 1.958 92 HB3 ALA 11 3HB ALA 11 -2.117 1.487 0.511 93 H PHE 12 H PHE 12 -3.374 4.985 1.420 94 HA PHE 12 HA PHE 12 -1.406 6.752 2.757 95 HB2 PHE 12 2HB PHE 12 -3.910 7.633 1.264 96 HB3 PHE 12 3HB PHE 12 -2.837 8.676 2.186 97 HD1 PHE 12 1HD PHE 12 -3.148 6.602 -0.896 98 HD2 PHE 12 2HD PHE 12 -0.759 9.499 1.216 99 HE1 PHE 12 1HE PHE 12 -1.798 6.977 -2.942 100 HE2 PHE 12 2HE PHE 12 0.574 9.892 -0.840 101 HZ PHE 12 HZ PHE 12 0.063 8.628 -2.919 102 H TYR 13 H TYR 13 -1.802 5.537 4.672 103 HA TYR 13 HA TYR 13 -4.441 5.774 5.941 104 HB2 TYR 13 2HB TYR 13 -2.879 3.212 5.396 105 HB3 TYR 13 3HB TYR 13 -3.850 3.383 6.837 106 HD1 TYR 13 HD1 TYR 13 -4.259 3.837 3.126 107 HD2 TYR 13 HD2 TYR 13 -5.989 2.505 6.821 108 HE1 TYR 13 HE1 TYR 13 -6.234 3.013 1.883 109 HE2 TYR 13 HE2 TYR 13 -7.963 1.626 5.587 110 HH TYR 13 HH TYR 13 -8.293 1.904 2.049 Start of MODEL 6 1 H1 ARG 1 H1 ARG 1 1.501 -0.771 12.604 2 H2 ARG 1 H2 ARG 1 2.329 0.566 13.139 3 H3 ARG 1 H3 ARG 1 0.698 0.406 13.388 4 HA ARG 1 HA ARG 1 1.042 1.952 11.621 5 HB2 ARG 1 HB2 ARG 1 3.096 0.064 10.873 6 HB3 ARG 1 HB3 ARG 1 1.897 0.071 9.589 7 HG2 ARG 1 HG2 ARG 1 3.139 1.830 8.834 8 HG3 ARG 1 HG3 ARG 1 2.082 2.739 9.909 9 HD2 ARG 1 HD2 ARG 1 4.324 3.471 10.339 10 HD3 ARG 1 HD3 ARG 1 3.861 2.462 11.722 11 HE ARG 1 HE ARG 1 5.205 1.048 9.545 12 HH11 ARG 1 HH22 ARG 1 5.809 2.981 12.446 13 HH12 ARG 1 HH21 ARG 1 7.364 2.301 12.761 14 HH21 ARG 1 HH11 ARG 1 7.307 0.156 9.929 15 HH22 ARG 1 HH12 ARG 1 8.239 0.683 11.275 16 H LYS 2 H LYS 2 -0.445 1.768 9.550 17 HA LYS 2 HA LYS 2 -2.503 -0.306 10.128 18 HB2 LYS 2 2HB LYS 2 -2.552 2.272 8.496 19 HB3 LYS 2 3HB LYS 2 -3.885 1.114 8.552 20 HG2 LYS 2 2HG LYS 2 -4.618 1.899 10.528 21 HG3 LYS 2 3HG LYS 2 -3.035 1.683 11.279 22 HD2 LYS 2 2HD LYS 2 -2.311 3.870 10.247 23 HD3 LYS 2 3HD LYS 2 -3.986 4.077 9.677 24 HE2 LYS 2 2HE LYS 2 -4.585 3.636 12.216 25 HE3 LYS 2 3HE LYS 2 -2.887 4.055 12.500 26 HZ1 LYS 2 3HZ LYS 2 -4.912 5.739 11.174 27 HZ2 LYS 2 1HZ LYS 2 -4.238 6.009 12.653 28 HZ3 LYS 2 2HZ LYS 2 -3.326 6.132 11.276 29 H SER 3 H SER 3 -3.561 -0.901 7.767 30 HA SER 3 HA SER 3 -1.496 -2.437 6.431 31 HB2 SER 3 2HB SER 3 -4.432 -1.872 5.913 32 HB3 SER 3 3HB SER 3 -3.426 -2.681 4.694 33 HG SER 3 HG SER 3 -3.660 -3.537 7.400 34 H ILE 4 H ILE 4 -0.205 -1.844 4.883 35 HA ILE 4 HA ILE 4 -0.397 0.798 3.642 36 HB ILE 4 HB ILE 4 1.836 -1.210 3.200 37 HG12 ILE 4 2HG1 ILE 4 2.821 0.220 5.195 38 HG13 ILE 4 3HG1 ILE 4 1.176 0.150 5.766 39 HG21 ILE 4 1HG2 ILE 4 1.659 1.138 2.032 40 HG22 ILE 4 2HG2 ILE 4 1.841 1.820 3.642 41 HG23 ILE 4 3HG2 ILE 4 3.141 0.829 2.948 42 HD11 ILE 4 3HD1 ILE 4 2.313 -1.730 6.739 43 HD12 ILE 4 1HD1 ILE 4 1.451 -2.472 5.379 44 HD13 ILE 4 2HD1 ILE 4 3.167 -2.095 5.226 45 H ASN 5 H ASN 5 1.194 -0.648 1.440 46 HA ASN 5 HA ASN 5 -1.056 -1.650 -0.237 47 HB2 ASN 5 2HB ASN 5 -0.421 0.510 -0.973 48 HB3 ASN 5 3HB ASN 5 1.305 0.143 -0.822 49 HD21 ASN 5 1HD2 ASN 5 2.192 -1.484 -2.220 50 HD22 ASN 5 2HD2 ASN 5 1.595 -1.486 -3.852 51 H ILE 6 H ILE 6 -0.348 -3.238 -1.816 52 HA ILE 6 HA ILE 6 1.520 -5.234 -0.842 53 HB ILE 6 HB ILE 6 0.069 -4.947 -3.486 54 HG12 ILE 6 2HG1 ILE 6 -1.652 -4.964 -1.871 55 HG13 ILE 6 3HG1 ILE 6 -1.500 -6.613 -2.445 56 HG21 ILE 6 1HG2 ILE 6 2.034 -6.764 -3.170 57 HG22 ILE 6 2HG2 ILE 6 0.791 -7.624 -2.292 58 HG23 ILE 6 3HG2 ILE 6 0.504 -7.155 -3.973 59 HD11 ILE 6 3HD1 ILE 6 -1.814 -6.688 -0.066 60 HD12 ILE 6 1HD1 ILE 6 -0.137 -7.162 -0.380 61 HD13 ILE 6 2HD1 ILE 6 -0.504 -5.532 0.216 62 H GLY 7 H GLY 7 2.024 -5.047 -4.143 63 HA2 GLY 7 2HA GLY 7 4.641 -3.678 -3.769 64 HA3 GLY 7 3HA GLY 7 4.242 -4.851 -5.029 65 HA PRO 8 HA PRO 8 3.469 -1.413 -7.635 66 HB2 PRO 8 2HB PRO 8 1.814 -2.416 -9.563 67 HB3 PRO 8 3HB PRO 8 3.499 -2.980 -9.343 68 HG2 PRO 8 2HG PRO 8 0.966 -4.266 -8.271 69 HG3 PRO 8 3HG PRO 8 2.309 -5.046 -9.167 70 HD2 PRO 8 2HD PRO 8 2.155 -5.087 -6.438 71 HD3 PRO 8 3HD PRO 8 3.729 -4.971 -7.286 72 H GLY 9 H GLY 9 2.436 -0.149 -5.942 73 HA2 GLY 9 2HA GLY 9 -0.025 1.030 -6.613 74 HA3 GLY 9 3HA GLY 9 -0.333 -0.217 -5.387 75 H ARG 10 H ARG 10 -0.876 2.150 -4.347 76 HA ARG 10 HA ARG 10 1.214 2.502 -2.377 77 HB2 ARG 10 2HB ARG 10 0.236 4.866 -4.056 78 HB3 ARG 10 3HB ARG 10 0.860 5.059 -2.424 79 HG2 ARG 10 2HG ARG 10 2.951 5.131 -3.180 80 HG3 ARG 10 3HG ARG 10 2.819 3.487 -3.722 81 HD2 ARG 10 2HD ARG 10 3.345 4.436 -5.725 82 HD3 ARG 10 3HD ARG 10 1.589 4.649 -5.830 83 HE ARG 10 HE ARG 10 2.783 6.860 -4.462 84 HH11 ARG 10 2HH2 ARG 10 2.468 5.528 -7.707 85 HH12 ARG 10 1HH2 ARG 10 2.876 6.991 -8.534 86 HH21 ARG 10 1HH1 ARG 10 3.382 8.830 -5.525 87 HH22 ARG 10 2HH1 ARG 10 3.401 8.922 -7.247 88 H ALA 11 H ALA 11 0.238 3.777 -0.479 89 HA ALA 11 HA ALA 11 -2.685 3.647 -0.401 90 HB1 ALA 11 1HB ALA 11 -0.792 2.147 1.463 91 HB2 ALA 11 2HB ALA 11 -2.502 2.447 1.835 92 HB3 ALA 11 3HB ALA 11 -2.069 1.444 0.437 93 H PHE 12 H PHE 12 -3.394 4.725 1.766 94 HA PHE 12 HA PHE 12 -1.472 6.843 2.551 95 HB2 PHE 12 2HB PHE 12 -4.268 7.266 1.420 96 HB3 PHE 12 3HB PHE 12 -3.223 8.528 2.049 97 HD1 PHE 12 1HD PHE 12 -3.725 6.127 -0.750 98 HD2 PHE 12 2HD PHE 12 -1.440 9.476 0.709 99 HE1 PHE 12 1HE PHE 12 -2.775 6.463 -3.015 100 HE2 PHE 12 2HE PHE 12 -0.517 9.832 -1.565 101 HZ PHE 12 HZ PHE 12 -1.177 8.325 -3.431 102 H TYR 13 H TYR 13 -1.723 5.146 4.495 103 HA TYR 13 HA TYR 13 -3.781 6.136 6.318 104 HB2 TYR 13 2HB TYR 13 -3.461 3.194 5.567 105 HB3 TYR 13 3HB TYR 13 -4.449 3.810 6.885 106 HD1 TYR 13 HD2 TYR 13 -6.268 5.610 6.223 107 HD2 TYR 13 HD1 TYR 13 -4.502 2.803 3.481 108 HE1 TYR 13 HE2 TYR 13 -8.216 5.886 4.697 109 HE2 TYR 13 HE1 TYR 13 -6.423 3.085 1.937 110 HH TYR 13 HH TYR 13 -8.483 4.156 1.584 Start of MODEL 7 1 H1 ARG 1 H1 ARG 1 -6.605 1.677 11.589 2 H2 ARG 1 H2 ARG 1 -8.050 0.965 11.232 3 H3 ARG 1 H3 ARG 1 -6.825 0.070 11.875 4 HA ARG 1 HA ARG 1 -7.087 -0.373 9.556 5 HB2 ARG 1 HB2 ARG 1 -6.317 2.552 9.219 6 HB3 ARG 1 HB3 ARG 1 -6.329 1.337 7.923 7 HG2 ARG 1 HG2 ARG 1 -8.743 0.942 8.281 8 HG3 ARG 1 HG3 ARG 1 -8.753 2.107 9.606 9 HD2 ARG 1 HD2 ARG 1 -9.222 3.728 8.187 10 HD3 ARG 1 HD3 ARG 1 -7.627 3.532 7.446 11 HE ARG 1 HE ARG 1 -9.168 1.591 6.238 12 HH11 ARG 1 HH22 ARG 1 -9.430 5.100 6.599 13 HH12 ARG 1 HH21 ARG 1 -10.274 5.345 5.114 14 HH21 ARG 1 HH11 ARG 1 -10.354 1.901 4.260 15 HH22 ARG 1 HH12 ARG 1 -10.797 3.487 3.763 16 H LYS 2 H LYS 2 -4.317 1.783 9.345 17 HA LYS 2 HA LYS 2 -2.142 1.308 9.147 18 HB2 LYS 2 2HB LYS 2 -2.601 -1.041 11.061 19 HB3 LYS 2 3HB LYS 2 -1.122 -0.774 10.207 20 HG2 LYS 2 2HG LYS 2 -0.586 0.153 12.149 21 HG3 LYS 2 3HG LYS 2 -1.051 1.581 11.243 22 HD2 LYS 2 2HD LYS 2 -3.185 0.220 12.884 23 HD3 LYS 2 3HD LYS 2 -1.870 0.962 13.783 24 HE2 LYS 2 2HE LYS 2 -3.569 2.423 11.727 25 HE3 LYS 2 3HE LYS 2 -3.824 2.464 13.482 26 HZ1 LYS 2 3HZ LYS 2 -1.429 3.451 12.063 27 HZ2 LYS 2 1HZ LYS 2 -2.574 4.366 12.794 28 HZ3 LYS 2 2HZ LYS 2 -1.598 3.404 13.700 29 H SER 3 H SER 3 -0.786 -0.643 8.241 30 HA SER 3 HA SER 3 -0.483 -2.299 6.689 31 HB2 SER 3 2HB SER 3 -2.848 -3.170 6.930 32 HB3 SER 3 3HB SER 3 -3.351 -1.973 5.708 33 HG SER 3 HG SER 3 -2.067 -2.952 4.214 34 H ILE 4 H ILE 4 0.585 -1.816 4.879 35 HA ILE 4 HA ILE 4 0.151 0.813 3.661 36 HB ILE 4 HB ILE 4 2.398 -1.082 3.008 37 HG12 ILE 4 2HG1 ILE 4 3.620 0.285 4.761 38 HG13 ILE 4 3HG1 ILE 4 2.082 0.536 5.546 39 HG21 ILE 4 1HG2 ILE 4 3.552 1.022 2.570 40 HG22 ILE 4 2HG2 ILE 4 1.952 1.256 1.850 41 HG23 ILE 4 3HG2 ILE 4 2.308 1.954 3.422 42 HD11 ILE 4 3HD1 ILE 4 3.692 -1.392 6.319 43 HD12 ILE 4 1HD1 ILE 4 1.988 -1.795 6.175 44 HD13 ILE 4 2HD1 ILE 4 3.127 -2.260 4.882 45 H ASN 5 H ASN 5 1.531 -0.520 1.298 46 HA ASN 5 HA ASN 5 -0.801 -1.701 -0.119 47 HB2 ASN 5 2HB ASN 5 -0.334 0.493 -0.941 48 HB3 ASN 5 3HB ASN 5 1.409 0.183 -0.976 49 HD21 ASN 5 1HD2 ASN 5 2.195 -1.371 -2.485 50 HD22 ASN 5 2HD2 ASN 5 1.346 -1.553 -3.989 51 H ILE 6 H ILE 6 -0.126 -3.278 -1.736 52 HA ILE 6 HA ILE 6 1.967 -5.097 -0.864 53 HB ILE 6 HB ILE 6 0.180 -5.073 -3.312 54 HG12 ILE 6 2HG1 ILE 6 -1.266 -5.106 -1.413 55 HG13 ILE 6 3HG1 ILE 6 -1.133 -6.743 -2.010 56 HG21 ILE 6 1HG2 ILE 6 1.198 -6.954 -3.975 57 HG22 ILE 6 2HG2 ILE 6 2.372 -6.817 -2.637 58 HG23 ILE 6 3HG2 ILE 6 0.880 -7.729 -2.426 59 HD11 ILE 6 3HD1 ILE 6 -1.066 -6.824 0.391 60 HD12 ILE 6 1HD1 ILE 6 0.558 -7.234 -0.190 61 HD13 ILE 6 2HD1 ILE 6 0.222 -5.616 0.469 62 H GLY 7 H GLY 7 2.255 -5.235 -4.144 63 HA2 GLY 7 2HA GLY 7 4.713 -3.591 -4.137 64 HA3 GLY 7 3HA GLY 7 4.262 -4.821 -5.322 65 HA PRO 8 HA PRO 8 2.913 -1.599 -7.947 66 HB2 PRO 8 2HB PRO 8 0.929 -2.730 -9.462 67 HB3 PRO 8 3HB PRO 8 2.636 -3.260 -9.543 68 HG2 PRO 8 2HG PRO 8 0.391 -4.507 -7.923 69 HG3 PRO 8 3HG PRO 8 1.547 -5.325 -9.023 70 HD2 PRO 8 2HD PRO 8 1.948 -5.226 -6.332 71 HD3 PRO 8 3HD PRO 8 3.320 -5.095 -7.477 72 H GLY 9 H GLY 9 2.165 -0.189 -6.185 73 HA2 GLY 9 2HA GLY 9 -0.408 0.852 -6.551 74 HA3 GLY 9 3HA GLY 9 -0.511 -0.309 -5.228 75 H ARG 10 H ARG 10 -1.100 1.786 -4.114 76 HA ARG 10 HA ARG 10 1.150 2.864 -2.627 77 HB2 ARG 10 2HB ARG 10 -0.676 4.569 -4.403 78 HB3 ARG 10 3HB ARG 10 0.110 5.249 -2.981 79 HG2 ARG 10 2HG ARG 10 1.647 3.976 -5.285 80 HG3 ARG 10 3HG ARG 10 1.290 5.687 -5.154 81 HD2 ARG 10 2HD ARG 10 2.929 6.062 -3.726 82 HD3 ARG 10 3HD ARG 10 2.394 4.789 -2.626 83 HE ARG 10 HE ARG 10 3.565 3.254 -4.405 84 HH11 ARG 10 2HH2 ARG 10 4.711 6.322 -3.029 85 HH12 ARG 10 1HH2 ARG 10 6.389 5.962 -3.180 86 HH21 ARG 10 1HH1 ARG 10 5.846 2.748 -4.591 87 HH22 ARG 10 2HH1 ARG 10 7.045 3.878 -4.073 88 H ALA 11 H ALA 11 0.274 4.022 -0.663 89 HA ALA 11 HA ALA 11 -2.571 3.603 -0.172 90 HB1 ALA 11 1HB ALA 11 -0.331 2.490 1.579 91 HB2 ALA 11 2HB ALA 11 -2.067 2.466 1.980 92 HB3 ALA 11 3HB ALA 11 -1.466 1.515 0.617 93 H PHE 12 H PHE 12 -3.089 4.728 2.019 94 HA PHE 12 HA PHE 12 -1.217 6.958 2.558 95 HB2 PHE 12 2HB PHE 12 -4.181 7.318 2.012 96 HB3 PHE 12 3HB PHE 12 -2.994 8.583 2.297 97 HD1 PHE 12 1HD PHE 12 -0.906 8.481 0.520 98 HD2 PHE 12 2HD PHE 12 -4.886 6.982 -0.184 99 HE1 PHE 12 1HE PHE 12 -0.545 8.656 -1.928 100 HE2 PHE 12 2HE PHE 12 -4.518 7.155 -2.628 101 HZ PHE 12 HZ PHE 12 -2.351 7.991 -3.507 102 H TYR 13 H TYR 13 -0.900 5.451 4.501 103 HA TYR 13 HA TYR 13 -2.822 5.967 6.624 104 HB2 TYR 13 2HB TYR 13 -2.009 3.140 5.816 105 HB3 TYR 13 3HB TYR 13 -2.973 3.578 7.218 106 HD1 TYR 13 HD1 TYR 13 -5.139 5.069 6.611 107 HD2 TYR 13 HD2 TYR 13 -3.160 2.329 3.963 108 HE1 TYR 13 HE1 TYR 13 -7.206 4.924 5.231 109 HE2 TYR 13 HE2 TYR 13 -5.194 2.197 2.546 110 HH TYR 13 HH TYR 13 -7.349 3.067 2.198 Start of MODEL 8 1 H1 ARG 1 H1 ARG 1 -5.836 -1.612 10.906 2 H2 ARG 1 H2 ARG 1 -7.090 -1.136 11.865 3 H3 ARG 1 H3 ARG 1 -6.601 -0.186 10.610 4 HA ARG 1 HA ARG 1 -5.864 0.743 12.656 5 HB2 ARG 1 HB2 ARG 1 -5.149 -2.035 13.201 6 HB3 ARG 1 HB3 ARG 1 -3.772 -0.963 13.471 7 HG2 ARG 1 HG2 ARG 1 -4.810 0.255 15.134 8 HG3 ARG 1 HG3 ARG 1 -6.449 -0.109 14.569 9 HD2 ARG 1 HD2 ARG 1 -6.540 -2.164 15.574 10 HD3 ARG 1 HD3 ARG 1 -4.790 -2.428 15.502 11 HE ARG 1 HE ARG 1 -4.865 -0.424 17.256 12 HH11 ARG 1 HH22 ARG 1 -6.899 -3.325 17.150 13 HH12 ARG 1 HH21 ARG 1 -6.943 -3.536 18.860 14 HH21 ARG 1 HH11 ARG 1 -4.881 -0.729 19.555 15 HH22 ARG 1 HH12 ARG 1 -5.775 -2.027 20.245 16 H LYS 2 H LYS 2 -3.328 -1.345 10.965 17 HA LYS 2 HA LYS 2 -2.512 1.116 9.577 18 HB2 LYS 2 2HB LYS 2 -0.201 0.794 10.111 19 HB3 LYS 2 3HB LYS 2 -1.085 0.863 11.636 20 HG2 LYS 2 2HG LYS 2 -1.047 -1.732 11.597 21 HG3 LYS 2 3HG LYS 2 0.082 -1.581 10.243 22 HD2 LYS 2 2HD LYS 2 1.582 -1.728 12.000 23 HD3 LYS 2 3HD LYS 2 1.404 0.022 11.866 24 HE2 LYS 2 2HE LYS 2 1.186 -0.379 14.175 25 HE3 LYS 2 3HE LYS 2 -0.488 -0.209 13.626 26 HZ1 LYS 2 3HZ LYS 2 0.960 -2.733 14.149 27 HZ2 LYS 2 1HZ LYS 2 -0.264 -2.113 15.048 28 HZ3 LYS 2 2HZ LYS 2 -0.556 -2.668 13.522 29 H SER 3 H SER 3 -1.921 0.590 7.407 30 HA SER 3 HA SER 3 -0.941 -1.972 6.682 31 HB2 SER 3 2HB SER 3 -3.738 -2.011 6.901 32 HB3 SER 3 3HB SER 3 -3.487 -1.588 5.198 33 HG SER 3 HG SER 3 -3.496 -3.853 5.559 34 H ILE 4 H ILE 4 0.267 -1.593 4.883 35 HA ILE 4 HA ILE 4 0.025 1.038 3.617 36 HB ILE 4 HB ILE 4 2.187 -1.010 3.106 37 HG12 ILE 4 2HG1 ILE 4 3.342 0.460 4.956 38 HG13 ILE 4 3HG1 ILE 4 1.747 0.469 5.662 39 HG21 ILE 4 1HG2 ILE 4 1.915 1.370 1.911 40 HG22 ILE 4 2HG2 ILE 4 2.335 2.029 3.479 41 HG23 ILE 4 3HG2 ILE 4 3.489 0.982 2.627 42 HD11 ILE 4 3HD1 ILE 4 3.259 -1.349 6.512 43 HD12 ILE 4 1HD1 ILE 4 1.846 -2.059 5.728 44 HD13 ILE 4 2HD1 ILE 4 3.399 -1.998 4.870 45 H ASN 5 H ASN 5 1.493 -0.431 1.358 46 HA ASN 5 HA ASN 5 -0.830 -1.459 -0.196 47 HB2 ASN 5 2HB ASN 5 -0.241 0.651 -1.054 48 HB3 ASN 5 3HB ASN 5 1.492 0.328 -0.924 49 HD21 ASN 5 1HD2 ASN 5 2.361 -1.379 -2.275 50 HD22 ASN 5 2HD2 ASN 5 1.731 -1.454 -3.897 51 H ILE 6 H ILE 6 -0.211 -3.061 -1.742 52 HA ILE 6 HA ILE 6 1.644 -5.083 -0.777 53 HB ILE 6 HB ILE 6 0.030 -4.806 -3.348 54 HG12 ILE 6 2HG1 ILE 6 -0.807 -6.462 -0.942 55 HG13 ILE 6 3HG1 ILE 6 -1.343 -4.802 -1.156 56 HG21 ILE 6 1HG2 ILE 6 0.643 -6.900 -3.976 57 HG22 ILE 6 2HG2 ILE 6 1.994 -6.740 -2.826 58 HG23 ILE 6 3HG2 ILE 6 0.523 -7.554 -2.338 59 HD11 ILE 6 3HD1 ILE 6 -3.003 -6.356 -2.051 60 HD12 ILE 6 1HD1 ILE 6 -2.345 -5.304 -3.317 61 HD13 ILE 6 2HD1 ILE 6 -1.812 -6.998 -3.201 62 H GLY 7 H GLY 7 1.967 -5.065 -4.113 63 HA2 GLY 7 2HA GLY 7 4.600 -3.679 -3.953 64 HA3 GLY 7 3HA GLY 7 4.137 -4.910 -5.130 65 HA PRO 8 HA PRO 8 3.198 -1.639 -7.876 66 HB2 PRO 8 2HB PRO 8 1.371 -2.722 -9.597 67 HB3 PRO 8 3HB PRO 8 3.059 -3.306 -9.481 68 HG2 PRO 8 2HG PRO 8 0.604 -4.471 -8.127 69 HG3 PRO 8 3HG PRO 8 1.856 -5.333 -9.080 70 HD2 PRO 8 2HD PRO 8 1.934 -5.210 -6.354 71 HD3 PRO 8 3HD PRO 8 3.433 -5.163 -7.332 72 H GLY 9 H GLY 9 2.313 -0.217 -6.218 73 HA2 GLY 9 2HA GLY 9 -0.159 0.939 -6.843 74 HA3 GLY 9 3HA GLY 9 -0.444 -0.194 -5.511 75 H ARG 10 H ARG 10 -0.952 1.775 -4.270 76 HA ARG 10 HA ARG 10 1.234 2.526 -2.630 77 HB2 ARG 10 2HB ARG 10 0.657 4.324 -4.815 78 HB3 ARG 10 3HB ARG 10 0.002 5.082 -3.378 79 HG2 ARG 10 2HG ARG 10 2.039 5.656 -2.624 80 HG3 ARG 10 3HG ARG 10 2.703 4.035 -2.839 81 HD2 ARG 10 2HD ARG 10 2.275 5.925 -5.179 82 HD3 ARG 10 3HD ARG 10 3.766 5.910 -4.215 83 HE ARG 10 HE ARG 10 3.268 3.256 -4.927 84 HH11 ARG 10 2HH2 ARG 10 3.773 6.229 -6.733 85 HH12 ARG 10 1HH2 ARG 10 4.747 5.517 -7.973 86 HH21 ARG 10 1HH1 ARG 10 4.638 2.280 -6.477 87 HH22 ARG 10 2HH1 ARG 10 5.271 3.185 -7.810 88 H ALA 11 H ALA 11 0.290 3.899 -0.717 89 HA ALA 11 HA ALA 11 -2.611 3.621 -0.474 90 HB1 ALA 11 1HB ALA 11 -1.852 1.465 0.378 91 HB2 ALA 11 2HB ALA 11 -0.554 2.250 1.316 92 HB3 ALA 11 3HB ALA 11 -2.255 2.473 1.774 93 H PHE 12 H PHE 12 -3.257 4.683 1.699 94 HA PHE 12 HA PHE 12 -1.374 6.842 2.455 95 HB2 PHE 12 2HB PHE 12 -4.270 7.277 1.626 96 HB3 PHE 12 3HB PHE 12 -3.112 8.510 2.108 97 HD1 PHE 12 1HD PHE 12 -0.989 8.801 0.614 98 HD2 PHE 12 2HD PHE 12 -4.495 6.640 -0.645 99 HE1 PHE 12 1HE PHE 12 -0.324 9.099 -1.761 100 HE2 PHE 12 2HE PHE 12 -3.819 6.918 -3.015 101 HZ PHE 12 HZ PHE 12 -1.740 8.159 -3.579 102 H TYR 13 H TYR 13 -1.348 5.071 4.246 103 HA TYR 13 HA TYR 13 -3.188 5.744 6.381 104 HB2 TYR 13 2HB TYR 13 -2.861 2.908 5.325 105 HB3 TYR 13 3HB TYR 13 -3.674 3.343 6.817 106 HD1 TYR 13 HD2 TYR 13 -5.729 4.946 6.615 107 HD2 TYR 13 HD1 TYR 13 -4.120 2.639 3.364 108 HE1 TYR 13 HE2 TYR 13 -7.925 5.083 5.440 109 HE2 TYR 13 HE1 TYR 13 -6.285 2.793 2.161 110 HH TYR 13 HH TYR 13 -8.482 3.602 2.236 Start of MODEL 9 1 H1 ARG 1 H1 ARG 1 -5.686 -3.010 10.828 2 H2 ARG 1 H2 ARG 1 -5.659 -3.125 12.484 3 H3 ARG 1 H3 ARG 1 -6.189 -1.750 11.730 4 HA ARG 1 HA ARG 1 -4.005 -1.333 12.552 5 HB2 ARG 1 HB2 ARG 1 -3.412 -3.888 11.014 6 HB3 ARG 1 HB3 ARG 1 -2.155 -2.671 11.264 7 HG2 ARG 1 HG2 ARG 1 -2.428 -2.787 13.690 8 HG3 ARG 1 HG3 ARG 1 -3.723 -3.993 13.516 9 HD2 ARG 1 HD2 ARG 1 -2.183 -5.577 12.492 10 HD3 ARG 1 HD3 ARG 1 -0.878 -4.372 12.480 11 HE ARG 1 HE ARG 1 -1.510 -4.463 15.107 12 HH11 ARG 1 HH22 ARG 1 -0.708 -7.011 12.785 13 HH12 ARG 1 HH21 ARG 1 -0.009 -8.069 13.956 14 HH21 ARG 1 HH11 ARG 1 -0.556 -5.864 16.688 15 HH22 ARG 1 HH12 ARG 1 0.086 -7.389 16.217 16 H LYS 2 H LYS 2 -2.443 -0.098 11.229 17 HA LYS 2 HA LYS 2 -3.603 1.503 9.308 18 HB2 LYS 2 2HB LYS 2 -1.568 1.881 10.720 19 HB3 LYS 2 3HB LYS 2 -0.637 0.836 9.662 20 HG2 LYS 2 2HG LYS 2 -1.967 3.467 8.887 21 HG3 LYS 2 3HG LYS 2 -0.267 3.233 9.288 22 HD2 LYS 2 2HD LYS 2 -0.310 1.486 7.299 23 HD3 LYS 2 3HD LYS 2 -1.769 2.398 6.832 24 HE2 LYS 2 2HE LYS 2 -0.204 3.617 5.700 25 HE3 LYS 2 3HE LYS 2 -0.224 4.490 7.230 26 HZ1 LYS 2 3HZ LYS 2 1.749 2.457 6.428 27 HZ2 LYS 2 1HZ LYS 2 2.000 4.079 6.563 28 HZ3 LYS 2 2HZ LYS 2 1.700 3.186 7.912 29 H SER 3 H SER 3 -1.061 -0.889 8.542 30 HA SER 3 HA SER 3 -0.673 -2.223 6.795 31 HB2 SER 3 2HB SER 3 -3.321 -2.564 7.083 32 HB3 SER 3 3HB SER 3 -3.310 -1.863 5.447 33 HG SER 3 HG SER 3 -2.996 -4.218 5.633 34 H ILE 4 H ILE 4 0.431 -1.937 4.923 35 HA ILE 4 HA ILE 4 0.375 0.769 3.777 36 HB ILE 4 HB ILE 4 2.398 -1.405 3.167 37 HG12 ILE 4 2HG1 ILE 4 3.637 -0.054 5.082 38 HG13 ILE 4 3HG1 ILE 4 2.032 0.018 5.762 39 HG21 ILE 4 1HG2 ILE 4 2.268 1.033 2.055 40 HG22 ILE 4 2HG2 ILE 4 2.808 1.591 3.627 41 HG23 ILE 4 3HG2 ILE 4 3.822 0.471 2.697 42 HD11 ILE 4 3HD1 ILE 4 3.812 -2.371 5.139 43 HD12 ILE 4 1HD1 ILE 4 3.066 -1.933 6.686 44 HD13 ILE 4 2HD1 ILE 4 2.081 -2.624 5.383 45 H ASN 5 H ASN 5 1.707 -0.721 1.453 46 HA ASN 5 HA ASN 5 -0.711 -1.496 -0.106 47 HB2 ASN 5 2HB ASN 5 -0.025 0.617 -0.880 48 HB3 ASN 5 3HB ASN 5 1.693 0.198 -0.795 49 HD21 ASN 5 1HD2 ASN 5 2.457 -1.494 -2.216 50 HD22 ASN 5 2HD2 ASN 5 1.822 -1.430 -3.841 51 H ILE 6 H ILE 6 -0.246 -3.097 -1.712 52 HA ILE 6 HA ILE 6 1.499 -5.232 -0.844 53 HB ILE 6 HB ILE 6 -0.169 -4.808 -3.367 54 HG12 ILE 6 2HG1 ILE 6 -0.927 -6.585 -1.044 55 HG13 ILE 6 3HG1 ILE 6 -1.360 -4.881 -1.033 56 HG21 ILE 6 1HG2 ILE 6 1.139 -6.628 -4.042 57 HG22 ILE 6 2HG2 ILE 6 1.486 -7.121 -2.367 58 HG23 ILE 6 3HG2 ILE 6 -0.065 -7.504 -3.119 59 HD11 ILE 6 3HD1 ILE 6 -2.543 -5.083 -3.166 60 HD12 ILE 6 1HD1 ILE 6 -2.166 -6.817 -3.237 61 HD13 ILE 6 2HD1 ILE 6 -3.202 -6.184 -1.943 62 H GLY 7 H GLY 7 1.647 -4.772 -4.237 63 HA2 GLY 7 2HA GLY 7 4.465 -3.777 -4.029 64 HA3 GLY 7 3HA GLY 7 3.911 -4.956 -5.221 65 HA PRO 8 HA PRO 8 3.118 -1.522 -7.857 66 HB2 PRO 8 2HB PRO 8 1.244 -2.482 -9.603 67 HB3 PRO 8 3HB PRO 8 2.919 -3.108 -9.534 68 HG2 PRO 8 2HG PRO 8 0.453 -4.281 -8.206 69 HG3 PRO 8 3HG PRO 8 1.676 -5.125 -9.212 70 HD2 PRO 8 2HD PRO 8 1.785 -5.130 -6.483 71 HD3 PRO 8 3HD PRO 8 3.275 -5.069 -7.477 72 H GLY 9 H GLY 9 2.289 -0.132 -6.152 73 HA2 GLY 9 2HA GLY 9 -0.137 1.132 -6.685 74 HA3 GLY 9 3HA GLY 9 -0.461 -0.078 -5.424 75 H ARG 10 H ARG 10 -0.880 2.191 -4.294 76 HA ARG 10 HA ARG 10 1.241 2.336 -2.392 77 HB2 ARG 10 2HB ARG 10 0.501 4.849 -3.963 78 HB3 ARG 10 3HB ARG 10 1.026 4.930 -2.280 79 HG2 ARG 10 2HG ARG 10 2.994 3.336 -3.213 80 HG3 ARG 10 3HG ARG 10 2.632 4.217 -4.705 81 HD2 ARG 10 2HD ARG 10 3.194 5.469 -1.975 82 HD3 ARG 10 3HD ARG 10 4.438 5.197 -3.186 83 HE ARG 10 HE ARG 10 2.454 7.304 -3.108 84 HH11 ARG 10 2HH2 ARG 10 4.531 5.441 -5.260 85 HH12 ARG 10 1HH2 ARG 10 4.775 6.707 -6.411 86 HH21 ARG 10 1HH1 ARG 10 2.733 9.034 -4.645 87 HH22 ARG 10 2HH1 ARG 10 3.702 8.795 -6.051 88 H ALA 11 H ALA 11 0.382 3.638 -0.412 89 HA ALA 11 HA ALA 11 -2.565 3.587 -0.289 90 HB1 ALA 11 1HB ALA 11 -0.650 2.122 1.586 91 HB2 ALA 11 2HB ALA 11 -2.382 2.355 1.881 92 HB3 ALA 11 3HB ALA 11 -1.852 1.362 0.510 93 H PHE 12 H PHE 12 -3.348 5.053 1.251 94 HA PHE 12 HA PHE 12 -1.460 6.426 3.032 95 HB2 PHE 12 2HB PHE 12 -3.214 7.803 0.979 96 HB3 PHE 12 3HB PHE 12 -2.635 8.608 2.430 97 HD1 PHE 12 2HD PHE 12 -0.243 9.076 2.791 98 HD2 PHE 12 1HD PHE 12 -1.646 7.297 -0.868 99 HE1 PHE 12 2HE PHE 12 1.896 9.672 1.688 100 HE2 PHE 12 1HE PHE 12 0.477 7.920 -1.986 101 HZ PHE 12 HZ PHE 12 2.265 9.110 -0.699 102 H TYR 13 H TYR 13 -2.391 5.157 4.560 103 HA TYR 13 HA TYR 13 -4.892 6.077 5.704 104 HB2 TYR 13 2HB TYR 13 -4.235 3.158 5.090 105 HB3 TYR 13 3HB TYR 13 -5.276 3.618 6.420 106 HD1 TYR 13 HD1 TYR 13 -7.310 5.128 5.918 107 HD2 TYR 13 HD2 TYR 13 -5.255 2.776 2.959 108 HE1 TYR 13 HE1 TYR 13 -9.370 5.103 4.515 109 HE2 TYR 13 HE2 TYR 13 -7.291 2.749 1.548 110 HH TYR 13 HH TYR 13 -9.536 3.402 1.378 Start of MODEL 10 1 H1 ARG 1 H1 ARG 1 -1.794 -1.267 14.640 2 H2 ARG 1 H2 ARG 1 -0.237 -1.194 15.212 3 H3 ARG 1 H3 ARG 1 -0.982 0.144 14.577 4 HA ARG 1 HA ARG 1 0.555 -0.712 12.978 5 HB2 ARG 1 HB2 ARG 1 -0.253 -3.197 13.975 6 HB3 ARG 1 HB3 ARG 1 -1.059 -3.136 12.407 7 HG2 ARG 1 HG2 ARG 1 1.193 -2.596 11.358 8 HG3 ARG 1 HG3 ARG 1 1.915 -2.783 12.972 9 HD2 ARG 1 HD2 ARG 1 0.626 -5.103 12.935 10 HD3 ARG 1 HD3 ARG 1 0.653 -4.871 11.178 11 HE ARG 1 HE ARG 1 3.268 -4.438 12.079 12 HH11 ARG 1 HH22 ARG 1 0.943 -7.090 11.976 13 HH12 ARG 1 HH21 ARG 1 2.112 -8.348 12.143 14 HH21 ARG 1 HH11 ARG 1 4.878 -6.118 12.322 15 HH22 ARG 1 HH12 ARG 1 4.401 -7.772 12.320 16 H LYS 2 H LYS 2 -0.188 -0.808 10.526 17 HA LYS 2 HA LYS 2 -3.042 -0.440 10.181 18 HB2 LYS 2 2HB LYS 2 -1.824 1.860 10.747 19 HB3 LYS 2 3HB LYS 2 -1.284 1.758 9.065 20 HG2 LYS 2 2HG LYS 2 -3.629 1.620 8.318 21 HG3 LYS 2 3HG LYS 2 -4.200 1.561 9.997 22 HD2 LYS 2 2HD LYS 2 -2.565 3.838 8.859 23 HD3 LYS 2 3HD LYS 2 -4.338 3.787 8.771 24 HE2 LYS 2 2HE LYS 2 -4.366 3.597 11.300 25 HE3 LYS 2 3HE LYS 2 -2.626 3.965 11.260 26 HZ1 LYS 2 3HZ LYS 2 -4.823 5.666 10.267 27 HZ2 LYS 2 1HZ LYS 2 -3.767 6.020 11.490 28 HZ3 LYS 2 2HZ LYS 2 -3.274 5.953 9.908 29 H SER 3 H SER 3 -3.307 -0.105 7.560 30 HA SER 3 HA SER 3 -1.507 -2.182 6.426 31 HB2 SER 3 2HB SER 3 -4.352 -1.342 5.731 32 HB3 SER 3 3HB SER 3 -3.391 -2.541 4.835 33 HG SER 3 HG SER 3 -4.041 -2.670 7.605 34 H ILE 4 H ILE 4 -0.173 -1.628 4.889 35 HA ILE 4 HA ILE 4 -0.260 1.026 3.658 36 HB ILE 4 HB ILE 4 1.899 -1.072 3.256 37 HG12 ILE 4 2HG1 ILE 4 2.913 0.350 5.250 38 HG13 ILE 4 3HG1 ILE 4 1.267 0.307 5.819 39 HG21 ILE 4 1HG2 ILE 4 2.031 1.959 3.670 40 HG22 ILE 4 2HG2 ILE 4 3.298 0.904 3.013 41 HG23 ILE 4 3HG2 ILE 4 1.848 1.265 2.063 42 HD11 ILE 4 3HD1 ILE 4 2.583 -1.562 6.743 43 HD12 ILE 4 1HD1 ILE 4 1.415 -2.263 5.612 44 HD13 ILE 4 2HD1 ILE 4 3.103 -2.048 5.120 45 H ASN 5 H ASN 5 1.308 -0.493 1.490 46 HA ASN 5 HA ASN 5 -0.951 -1.405 -0.226 47 HB2 ASN 5 2HB ASN 5 -0.213 0.695 -0.998 48 HB3 ASN 5 3HB ASN 5 1.492 0.282 -0.773 49 HD21 ASN 5 1HD2 ASN 5 2.362 -1.454 -2.092 50 HD22 ASN 5 2HD2 ASN 5 1.871 -1.382 -3.763 51 H ILE 6 H ILE 6 -0.301 -3.009 -1.772 52 HA ILE 6 HA ILE 6 1.394 -5.134 -0.736 53 HB ILE 6 HB ILE 6 -0.022 -4.747 -3.409 54 HG12 ILE 6 2HG1 ILE 6 -1.117 -6.390 -1.101 55 HG13 ILE 6 3HG1 ILE 6 -1.554 -4.702 -1.319 56 HG21 ILE 6 1HG2 ILE 6 1.810 -6.711 -3.021 57 HG22 ILE 6 2HG2 ILE 6 0.462 -7.482 -2.218 58 HG23 ILE 6 3HG2 ILE 6 0.307 -6.988 -3.914 59 HD11 ILE 6 3HD1 ILE 6 -1.984 -6.843 -3.432 60 HD12 ILE 6 1HD1 ILE 6 -3.218 -6.161 -2.355 61 HD13 ILE 6 2HD1 ILE 6 -2.425 -5.124 -3.555 62 H GLY 7 H GLY 7 1.887 -4.966 -4.077 63 HA2 GLY 7 2HA GLY 7 4.574 -3.720 -3.714 64 HA3 GLY 7 3HA GLY 7 4.150 -4.934 -4.924 65 HA PRO 8 HA PRO 8 3.449 -1.587 -7.677 66 HB2 PRO 8 2HB PRO 8 1.748 -2.630 -9.545 67 HB3 PRO 8 3HB PRO 8 3.423 -3.219 -9.321 68 HG2 PRO 8 2HG PRO 8 0.881 -4.408 -8.160 69 HG3 PRO 8 3HG PRO 8 2.190 -5.252 -9.052 70 HD2 PRO 8 2HD PRO 8 2.100 -5.197 -6.325 71 HD3 PRO 8 3HD PRO 8 3.657 -5.114 -7.206 72 H GLY 9 H GLY 9 2.458 -0.191 -6.073 73 HA2 GLY 9 2HA GLY 9 0.060 1.036 -6.802 74 HA3 GLY 9 3HA GLY 9 -0.343 -0.154 -5.545 75 H ARG 10 H ARG 10 -0.837 2.211 -4.581 76 HA ARG 10 HA ARG 10 1.189 2.461 -2.543 77 HB2 ARG 10 2HB ARG 10 0.287 4.944 -4.094 78 HB3 ARG 10 3HB ARG 10 1.022 4.977 -2.493 79 HG2 ARG 10 2HG ARG 10 2.872 3.459 -3.762 80 HG3 ARG 10 3HG ARG 10 2.280 4.376 -5.146 81 HD2 ARG 10 2HD ARG 10 3.596 6.091 -4.515 82 HD3 ARG 10 3HD ARG 10 2.728 6.249 -2.991 83 HE ARG 10 HE ARG 10 5.303 5.001 -3.494 84 HH11 ARG 10 2HH2 ARG 10 2.638 5.179 -1.185 85 HH12 ARG 10 1HH2 ARG 10 3.431 4.281 0.058 86 HH21 ARG 10 1HH1 ARG 10 6.406 3.813 -1.839 87 HH22 ARG 10 2HH1 ARG 10 5.645 3.516 -0.321 88 H ALA 11 H ALA 11 0.209 3.775 -0.666 89 HA ALA 11 HA ALA 11 -2.712 3.732 -0.619 90 HB1 ALA 11 1HB ALA 11 -0.888 2.221 1.312 91 HB2 ALA 11 2HB ALA 11 -2.616 2.505 1.582 92 HB3 ALA 11 3HB ALA 11 -2.095 1.495 0.219 93 H PHE 12 H PHE 12 -3.423 4.859 1.502 94 HA PHE 12 HA PHE 12 -1.424 6.837 2.425 95 HB2 PHE 12 2HB PHE 12 -4.112 7.532 1.187 96 HB3 PHE 12 3HB PHE 12 -2.932 8.670 1.818 97 HD1 PHE 12 2HD PHE 12 -0.584 8.695 0.627 98 HD2 PHE 12 1HD PHE 12 -4.153 7.003 -1.097 99 HE1 PHE 12 2HE PHE 12 0.388 8.948 -1.645 100 HE2 PHE 12 1HE PHE 12 -3.178 7.248 -3.361 101 HZ PHE 12 HZ PHE 12 -0.910 8.229 -3.643 102 H TYR 13 H TYR 13 -1.791 5.464 4.481 103 HA TYR 13 HA TYR 13 -4.238 6.338 5.889 104 HB2 TYR 13 2HB TYR 13 -3.293 3.451 5.575 105 HB3 TYR 13 3HB TYR 13 -4.602 3.991 6.622 106 HD1 TYR 13 HD2 TYR 13 -6.435 5.504 5.423 107 HD2 TYR 13 HD1 TYR 13 -3.951 2.579 3.481 108 HE1 TYR 13 HE2 TYR 13 -8.058 5.402 3.566 109 HE2 TYR 13 HE1 TYR 13 -5.565 2.486 1.569 110 HH TYR 13 HH TYR 13 -8.534 4.473 1.480 Start of MODEL 11 1 H1 ARG 1 H1 ARG 1 -2.836 -3.874 10.847 2 H2 ARG 1 H2 ARG 1 -4.224 -4.158 11.707 3 H3 ARG 1 H3 ARG 1 -4.286 -3.402 10.239 4 HA ARG 1 HA ARG 1 -4.563 -1.758 11.899 5 HB2 ARG 1 HB2 ARG 1 -3.179 -3.318 13.528 6 HB3 ARG 1 HB3 ARG 1 -1.790 -2.390 12.973 7 HG2 ARG 1 HG2 ARG 1 -2.499 -0.447 14.050 8 HG3 ARG 1 HG3 ARG 1 -4.207 -0.801 13.745 9 HD2 ARG 1 HD2 ARG 1 -3.767 -2.791 15.462 10 HD3 ARG 1 HD3 ARG 1 -2.467 -1.727 16.025 11 HE ARG 1 HE ARG 1 -4.512 -0.005 15.977 12 HH11 ARG 1 HH22 ARG 1 -4.328 -3.268 17.325 13 HH12 ARG 1 HH21 ARG 1 -5.729 -3.112 18.317 14 HH21 ARG 1 HH11 ARG 1 -6.406 0.230 17.311 15 HH22 ARG 1 HH12 ARG 1 -6.902 -1.060 18.337 16 H LYS 2 H LYS 2 -4.026 0.272 10.946 17 HA LYS 2 HA LYS 2 -3.265 1.576 9.296 18 HB2 LYS 2 2HB LYS 2 -1.313 1.726 10.779 19 HB3 LYS 2 3HB LYS 2 -0.544 0.382 9.967 20 HG2 LYS 2 2HG LYS 2 -1.377 2.427 8.024 21 HG3 LYS 2 3HG LYS 2 -0.476 3.163 9.332 22 HD2 LYS 2 2HD LYS 2 1.103 0.911 8.674 23 HD3 LYS 2 3HD LYS 2 0.457 1.462 7.127 24 HE2 LYS 2 2HE LYS 2 2.508 2.627 7.446 25 HE3 LYS 2 3HE LYS 2 1.219 3.804 7.736 26 HZ1 LYS 2 3HZ LYS 2 2.916 3.948 9.415 27 HZ2 LYS 2 1HZ LYS 2 1.528 3.415 10.114 28 HZ3 LYS 2 2HZ LYS 2 2.758 2.361 9.809 29 H SER 3 H SER 3 -0.896 -0.893 8.441 30 HA SER 3 HA SER 3 -0.732 -2.332 6.700 31 HB2 SER 3 2HB SER 3 -3.326 -2.634 7.006 32 HB3 SER 3 3HB SER 3 -3.430 -1.601 5.557 33 HG SER 3 HG SER 3 -3.251 -3.685 4.853 34 H ILE 4 H ILE 4 0.382 -1.964 4.828 35 HA ILE 4 HA ILE 4 0.318 0.767 3.745 36 HB ILE 4 HB ILE 4 2.340 -1.385 3.092 37 HG12 ILE 4 2HG1 ILE 4 3.621 -0.103 4.967 38 HG13 ILE 4 3HG1 ILE 4 2.050 0.036 5.713 39 HG21 ILE 4 1HG2 ILE 4 2.634 1.627 3.587 40 HG22 ILE 4 2HG2 ILE 4 3.762 0.560 2.727 41 HG23 ILE 4 3HG2 ILE 4 2.220 1.022 1.991 42 HD11 ILE 4 3HD1 ILE 4 3.436 -2.557 4.821 43 HD12 ILE 4 1HD1 ILE 4 3.438 -1.927 6.476 44 HD13 ILE 4 2HD1 ILE 4 1.925 -2.480 5.755 45 H ASN 5 H ASN 5 1.621 -0.709 1.391 46 HA ASN 5 HA ASN 5 -0.801 -1.571 -0.111 47 HB2 ASN 5 2HB ASN 5 -0.142 0.565 -0.893 48 HB3 ASN 5 3HB ASN 5 1.575 0.136 -0.870 49 HD21 ASN 5 1HD2 ASN 5 2.299 -1.506 -2.333 50 HD22 ASN 5 2HD2 ASN 5 1.581 -1.486 -3.919 51 H ILE 6 H ILE 6 -0.272 -3.181 -1.741 52 HA ILE 6 HA ILE 6 1.603 -5.235 -0.909 53 HB ILE 6 HB ILE 6 -0.030 -4.889 -3.438 54 HG12 ILE 6 2HG1 ILE 6 -1.626 -4.869 -1.699 55 HG13 ILE 6 3HG1 ILE 6 -1.563 -6.519 -2.289 56 HG21 ILE 6 1HG2 ILE 6 0.332 -7.092 -3.984 57 HG22 ILE 6 2HG2 ILE 6 1.912 -6.764 -3.250 58 HG23 ILE 6 3HG2 ILE 6 0.683 -7.599 -2.329 59 HD11 ILE 6 3HD1 ILE 6 -0.350 -5.476 0.295 60 HD12 ILE 6 1HD1 ILE 6 -1.694 -6.610 0.104 61 HD13 ILE 6 2HD1 ILE 6 -0.051 -7.107 -0.335 62 H GLY 7 H GLY 7 1.863 -5.026 -4.241 63 HA2 GLY 7 2HA GLY 7 4.533 -3.713 -4.052 64 HA3 GLY 7 3HA GLY 7 4.033 -4.890 -5.270 65 HA PRO 8 HA PRO 8 3.104 -1.485 -7.863 66 HB2 PRO 8 2HB PRO 8 1.249 -2.470 -9.610 67 HB3 PRO 8 3HB PRO 8 2.927 -3.088 -9.533 68 HG2 PRO 8 2HG PRO 8 0.460 -4.268 -8.217 69 HG3 PRO 8 3HG PRO 8 1.700 -5.109 -9.203 70 HD2 PRO 8 2HD PRO 8 1.764 -5.078 -6.466 71 HD3 PRO 8 3HD PRO 8 3.264 -5.059 -7.444 72 H GLY 9 H GLY 9 2.258 -0.167 -6.085 73 HA2 GLY 9 2HA GLY 9 -0.202 1.069 -6.589 74 HA3 GLY 9 3HA GLY 9 -0.480 -0.174 -5.352 75 H ARG 10 H ARG 10 -0.933 2.087 -4.205 76 HA ARG 10 HA ARG 10 1.279 2.478 -2.391 77 HB2 ARG 10 2HB ARG 10 0.253 4.764 -4.131 78 HB3 ARG 10 3HB ARG 10 0.816 5.065 -2.480 79 HG2 ARG 10 2HG ARG 10 2.991 4.042 -2.983 80 HG3 ARG 10 3HG ARG 10 2.482 3.759 -4.660 81 HD2 ARG 10 2HD ARG 10 2.424 6.072 -5.174 82 HD3 ARG 10 3HD ARG 10 2.398 6.530 -3.469 83 HE ARG 10 HE ARG 10 4.634 6.540 -3.421 84 HH11 ARG 10 2HH2 ARG 10 3.724 4.461 -6.129 85 HH12 ARG 10 1HH2 ARG 10 5.342 4.141 -6.639 86 HH21 ARG 10 1HH1 ARG 10 6.809 6.131 -4.077 87 HH22 ARG 10 2HH1 ARG 10 7.136 5.130 -5.442 88 H ALA 11 H ALA 11 0.416 3.697 -0.407 89 HA ALA 11 HA ALA 11 -2.522 3.586 -0.216 90 HB1 ALA 11 1HB ALA 11 -0.557 2.111 1.588 91 HB2 ALA 11 2HB ALA 11 -2.280 2.354 1.942 92 HB3 ALA 11 3HB ALA 11 -1.801 1.365 0.545 93 H PHE 12 H PHE 12 -3.258 5.163 1.133 94 HA PHE 12 HA PHE 12 -1.544 6.383 3.153 95 HB2 PHE 12 2HB PHE 12 -2.700 7.927 0.808 96 HB3 PHE 12 3HB PHE 12 -2.219 8.687 2.320 97 HD1 PHE 12 1HD PHE 12 0.190 8.452 3.124 98 HD2 PHE 12 2HD PHE 12 -1.026 7.424 -0.872 99 HE1 PHE 12 1HE PHE 12 2.541 8.675 2.357 100 HE2 PHE 12 2HE PHE 12 1.322 7.685 -1.651 101 HZ PHE 12 HZ PHE 12 3.110 8.306 -0.033 102 H TYR 13 H TYR 13 -2.945 5.353 4.531 103 HA TYR 13 HA TYR 13 -5.590 6.539 4.934 104 HB2 TYR 13 2HB TYR 13 -4.888 3.571 4.865 105 HB3 TYR 13 3HB TYR 13 -6.137 4.184 5.922 106 HD1 TYR 13 HD1 TYR 13 -8.260 5.027 5.106 107 HD2 TYR 13 HD2 TYR 13 -5.305 3.416 2.428 108 HE1 TYR 13 HE1 TYR 13 -10.021 4.685 3.380 109 HE2 TYR 13 HE2 TYR 13 -7.044 3.079 0.691 110 HH TYR 13 HH TYR 13 -9.326 3.264 0.177 Start of MODEL 12 1 H1 ARG 1 H1 ARG 1 -1.791 0.115 14.734 2 H2 ARG 1 H2 ARG 1 -0.184 0.007 15.131 3 H3 ARG 1 H3 ARG 1 -0.744 1.260 14.212 4 HA ARG 1 HA ARG 1 0.348 -0.223 12.769 5 HB2 ARG 1 HB2 ARG 1 -0.302 -2.544 12.566 6 HB3 ARG 1 HB3 ARG 1 0.174 -2.208 14.231 7 HG2 ARG 1 HG2 ARG 1 -2.283 -2.028 14.836 8 HG3 ARG 1 HG3 ARG 1 -2.669 -2.515 13.174 9 HD2 ARG 1 HD2 ARG 1 -1.244 -4.607 13.590 10 HD3 ARG 1 HD3 ARG 1 -1.157 -4.113 15.280 11 HE ARG 1 HE ARG 1 -3.307 -4.788 15.620 12 HH11 ARG 1 HH22 ARG 1 -2.700 -4.727 12.138 13 HH12 ARG 1 HH21 ARG 1 -4.206 -5.444 11.698 14 HH21 ARG 1 HH11 ARG 1 -5.341 -5.772 15.050 15 HH22 ARG 1 HH12 ARG 1 -5.728 -6.062 13.397 16 H LYS 2 H LYS 2 -0.480 -0.430 10.568 17 HA LYS 2 HA LYS 2 -3.335 -0.172 10.110 18 HB2 LYS 2 2HB LYS 2 -1.344 2.036 9.410 19 HB3 LYS 2 3HB LYS 2 -2.657 1.673 8.307 20 HG2 LYS 2 2HG LYS 2 -3.745 3.237 9.514 21 HG3 LYS 2 3HG LYS 2 -4.182 1.813 10.452 22 HD2 LYS 2 2HD LYS 2 -1.977 2.448 11.818 23 HD3 LYS 2 3HD LYS 2 -2.218 4.028 11.096 24 HE2 LYS 2 2HE LYS 2 -4.688 2.782 12.226 25 HE3 LYS 2 3HE LYS 2 -3.420 3.043 13.420 26 HZ1 LYS 2 3HZ LYS 2 -4.583 5.117 11.674 27 HZ2 LYS 2 1HZ LYS 2 -4.827 4.950 13.292 28 HZ3 LYS 2 2HZ LYS 2 -3.342 5.367 12.723 29 H SER 3 H SER 3 -3.169 0.044 7.278 30 HA SER 3 HA SER 3 -1.344 -2.176 6.573 31 HB2 SER 3 2HB SER 3 -3.109 -2.984 5.018 32 HB3 SER 3 3HB SER 3 -3.524 -3.183 6.728 33 HG SER 3 HG SER 3 -4.802 -1.270 6.539 34 H ILE 4 H ILE 4 -0.145 -1.729 4.776 35 HA ILE 4 HA ILE 4 -0.464 0.945 3.588 36 HB ILE 4 HB ILE 4 1.842 -0.914 3.212 37 HG12 ILE 4 2HG1 ILE 4 1.763 -0.916 5.556 38 HG13 ILE 4 3HG1 ILE 4 2.890 0.317 5.063 39 HG21 ILE 4 1HG2 ILE 4 3.034 1.062 2.682 40 HG22 ILE 4 2HG2 ILE 4 1.461 1.404 1.939 41 HG23 ILE 4 3HG2 ILE 4 1.868 2.122 3.482 42 HD11 ILE 4 3HD1 ILE 4 0.238 0.679 6.426 43 HD12 ILE 4 1HD1 ILE 4 1.806 1.381 6.805 44 HD13 ILE 4 2HD1 ILE 4 0.879 1.999 5.428 45 H ASN 5 H ASN 5 1.212 -0.462 1.374 46 HA ASN 5 HA ASN 5 -0.970 -1.640 -0.267 47 HB2 ASN 5 2HB ASN 5 -0.528 0.518 -1.120 48 HB3 ASN 5 3HB ASN 5 1.225 0.326 -0.941 49 HD21 ASN 5 1HD2 ASN 5 2.267 -1.299 -2.252 50 HD22 ASN 5 2HD2 ASN 5 1.663 -1.476 -3.879 51 H ILE 6 H ILE 6 -0.195 -3.229 -1.735 52 HA ILE 6 HA ILE 6 1.749 -5.091 -0.687 53 HB ILE 6 HB ILE 6 0.212 -4.910 -3.313 54 HG12 ILE 6 2HG1 ILE 6 -0.508 -6.758 -1.031 55 HG13 ILE 6 3HG1 ILE 6 -1.118 -5.110 -1.062 56 HG21 ILE 6 1HG2 ILE 6 2.243 -6.838 -2.426 57 HG22 ILE 6 2HG2 ILE 6 0.703 -7.638 -2.736 58 HG23 ILE 6 3HG2 ILE 6 1.444 -6.685 -4.011 59 HD11 ILE 6 3HD1 ILE 6 -1.506 -7.087 -3.341 60 HD12 ILE 6 1HD1 ILE 6 -2.719 -6.637 -2.122 61 HD13 ILE 6 2HD1 ILE 6 -2.119 -5.421 -3.264 62 H GLY 7 H GLY 7 2.096 -4.822 -4.071 63 HA2 GLY 7 2HA GLY 7 4.723 -3.425 -3.770 64 HA3 GLY 7 3HA GLY 7 4.392 -4.721 -4.927 65 HA PRO 8 HA PRO 8 3.267 -1.615 -7.804 66 HB2 PRO 8 2HB PRO 8 1.504 -2.851 -9.488 67 HB3 PRO 8 3HB PRO 8 3.216 -3.347 -9.343 68 HG2 PRO 8 2HG PRO 8 0.810 -4.587 -7.975 69 HG3 PRO 8 3HG PRO 8 2.125 -5.413 -8.868 70 HD2 PRO 8 2HD PRO 8 2.120 -5.160 -6.143 71 HD3 PRO 8 3HD PRO 8 3.639 -5.131 -7.091 72 H GLY 9 H GLY 9 2.315 -0.215 -6.136 73 HA2 GLY 9 2HA GLY 9 -0.149 0.894 -6.803 74 HA3 GLY 9 3HA GLY 9 -0.472 -0.252 -5.493 75 H ARG 10 H ARG 10 -1.041 1.857 -4.366 76 HA ARG 10 HA ARG 10 1.139 2.532 -2.628 77 HB2 ARG 10 2HB ARG 10 0.876 5.009 -2.835 78 HB3 ARG 10 3HB ARG 10 1.615 4.264 -4.254 79 HG2 ARG 10 2HG ARG 10 -0.493 4.384 -5.484 80 HG3 ARG 10 3HG ARG 10 -1.339 5.042 -4.065 81 HD2 ARG 10 2HD ARG 10 -0.161 7.088 -4.155 82 HD3 ARG 10 3HD ARG 10 1.135 6.391 -5.153 83 HE ARG 10 HE ARG 10 -1.424 6.310 -6.477 84 HH11 ARG 10 2HH2 ARG 10 1.267 8.449 -5.706 85 HH12 ARG 10 1HH2 ARG 10 1.203 9.355 -7.176 86 HH21 ARG 10 1HH1 ARG 10 -1.546 7.499 -8.479 87 HH22 ARG 10 2HH1 ARG 10 -0.465 8.808 -8.781 88 H ALA 11 H ALA 11 0.208 3.931 -0.767 89 HA ALA 11 HA ALA 11 -2.691 3.745 -0.552 90 HB1 ALA 11 1HB ALA 11 -1.941 1.589 0.356 91 HB2 ALA 11 2HB ALA 11 -0.717 2.414 1.356 92 HB3 ALA 11 3HB ALA 11 -2.451 2.623 1.695 93 H PHE 12 H PHE 12 -3.103 4.723 1.927 94 HA PHE 12 HA PHE 12 -1.319 7.074 2.202 95 HB2 PHE 12 2HB PHE 12 -4.344 7.173 1.903 96 HB3 PHE 12 3HB PHE 12 -3.274 8.548 2.130 97 HD1 PHE 12 2HD PHE 12 -1.885 9.387 0.255 98 HD2 PHE 12 1HD PHE 12 -4.547 6.041 -0.255 99 HE1 PHE 12 2HE PHE 12 -1.760 9.662 -2.209 100 HE2 PHE 12 1HE PHE 12 -4.410 6.304 -2.719 101 HZ PHE 12 HZ PHE 12 -3.026 8.124 -3.701 102 H TYR 13 H TYR 13 -0.792 5.514 4.147 103 HA TYR 13 HA TYR 13 -2.418 6.222 6.451 104 HB2 TYR 13 2HB TYR 13 -1.867 3.317 5.693 105 HB3 TYR 13 3HB TYR 13 -2.615 3.881 7.182 106 HD1 TYR 13 HD2 TYR 13 -4.819 5.245 6.965 107 HD2 TYR 13 HD1 TYR 13 -3.221 2.749 3.855 108 HE1 TYR 13 HE2 TYR 13 -7.046 5.208 5.883 109 HE2 TYR 13 HE1 TYR 13 -5.444 2.747 2.708 110 HH TYR 13 HH TYR 13 -8.273 4.487 4.028 Start of MODEL 13 1 H1 ARG 1 H1 ARG 1 -3.151 -0.053 14.711 2 H2 ARG 1 H2 ARG 1 -3.776 -1.539 15.086 3 H3 ARG 1 H3 ARG 1 -2.376 -1.412 14.218 4 HA ARG 1 HA ARG 1 -4.136 -1.968 12.710 5 HB2 ARG 1 HB2 ARG 1 -5.460 0.310 14.177 6 HB3 ARG 1 HB3 ARG 1 -5.757 0.168 12.442 7 HG2 ARG 1 HG2 ARG 1 -6.474 -2.195 12.748 8 HG3 ARG 1 HG3 ARG 1 -6.307 -1.994 14.511 9 HD2 ARG 1 HD2 ARG 1 -7.928 -0.113 14.434 10 HD3 ARG 1 HD3 ARG 1 -8.083 -0.314 12.678 11 HE ARG 1 HE ARG 1 -8.670 -2.798 13.837 12 HH11 ARG 1 HH22 ARG 1 -10.010 0.468 13.757 13 HH12 ARG 1 HH21 ARG 1 -11.644 -0.014 14.035 14 HH21 ARG 1 HH11 ARG 1 -10.867 -3.483 14.212 15 HH22 ARG 1 HH12 ARG 1 -12.133 -2.319 14.291 16 H LYS 2 H LYS 2 -2.917 -1.655 10.864 17 HA LYS 2 HA LYS 2 -2.841 0.835 9.590 18 HB2 LYS 2 2HB LYS 2 -0.630 0.362 11.453 19 HB3 LYS 2 3HB LYS 2 -0.010 0.343 9.806 20 HG2 LYS 2 2HG LYS 2 -0.618 2.538 9.369 21 HG3 LYS 2 3HG LYS 2 -1.924 2.552 10.551 22 HD2 LYS 2 2HD LYS 2 -0.651 3.335 12.182 23 HD3 LYS 2 3HD LYS 2 0.645 2.171 11.913 24 HE2 LYS 2 2HE LYS 2 0.277 4.465 9.976 25 HE3 LYS 2 3HE LYS 2 1.017 4.783 11.550 26 HZ1 LYS 2 3HZ LYS 2 2.634 4.249 9.818 27 HZ2 LYS 2 1HZ LYS 2 2.707 3.201 11.081 28 HZ3 LYS 2 2HZ LYS 2 1.999 2.739 9.666 29 H SER 3 H SER 3 -2.244 0.421 7.356 30 HA SER 3 HA SER 3 -1.085 -2.178 6.662 31 HB2 SER 3 2HB SER 3 -3.137 -2.603 5.177 32 HB3 SER 3 3HB SER 3 -3.398 -2.853 6.916 33 HG SER 3 HG SER 3 -3.981 -0.440 5.530 34 H ILE 4 H ILE 4 0.206 -1.764 4.931 35 HA ILE 4 HA ILE 4 0.024 0.894 3.698 36 HB ILE 4 HB ILE 4 2.140 -1.168 3.238 37 HG12 ILE 4 2HG1 ILE 4 2.165 -1.120 5.584 38 HG13 ILE 4 3HG1 ILE 4 3.373 0.012 5.031 39 HG21 ILE 4 1HG2 ILE 4 1.847 1.275 2.036 40 HG22 ILE 4 2HG2 ILE 4 2.637 1.799 3.506 41 HG23 ILE 4 3HG2 ILE 4 3.433 0.607 2.477 42 HD11 ILE 4 3HD1 ILE 4 2.407 1.160 6.808 43 HD12 ILE 4 1HD1 ILE 4 1.554 1.867 5.424 44 HD13 ILE 4 2HD1 ILE 4 0.773 0.628 6.424 45 H ASN 5 H ASN 5 1.486 -0.572 1.401 46 HA ASN 5 HA ASN 5 -0.844 -1.556 -0.167 47 HB2 ASN 5 2HB ASN 5 -0.311 0.586 -1.002 48 HB3 ASN 5 3HB ASN 5 1.432 0.295 -0.895 49 HD21 ASN 5 1HD2 ASN 5 2.325 -1.373 -2.269 50 HD22 ASN 5 2HD2 ASN 5 1.653 -1.492 -3.877 51 H ILE 6 H ILE 6 -0.257 -3.175 -1.684 52 HA ILE 6 HA ILE 6 1.584 -5.177 -0.751 53 HB ILE 6 HB ILE 6 -0.023 -4.848 -3.323 54 HG12 ILE 6 2HG1 ILE 6 -0.788 -6.701 -1.071 55 HG13 ILE 6 3HG1 ILE 6 -1.238 -5.005 -0.975 56 HG21 ILE 6 1HG2 ILE 6 1.772 -7.043 -2.355 57 HG22 ILE 6 2HG2 ILE 6 0.207 -7.561 -2.994 58 HG23 ILE 6 3HG2 ILE 6 1.284 -6.627 -4.016 59 HD11 ILE 6 3HD1 ILE 6 -3.033 -6.315 -2.019 60 HD12 ILE 6 1HD1 ILE 6 -2.387 -5.090 -3.124 61 HD13 ILE 6 2HD1 ILE 6 -1.939 -6.796 -3.333 62 H GLY 7 H GLY 7 1.793 -4.739 -4.150 63 HA2 GLY 7 2HA GLY 7 4.569 -3.640 -3.900 64 HA3 GLY 7 3HA GLY 7 4.096 -4.883 -5.065 65 HA PRO 8 HA PRO 8 3.180 -1.598 -7.835 66 HB2 PRO 8 2HB PRO 8 1.351 -2.686 -9.552 67 HB3 PRO 8 3HB PRO 8 3.040 -3.263 -9.440 68 HG2 PRO 8 2HG PRO 8 0.588 -4.453 -8.113 69 HG3 PRO 8 3HG PRO 8 1.870 -5.297 -9.039 70 HD2 PRO 8 2HD PRO 8 1.868 -5.144 -6.300 71 HD3 PRO 8 3HD PRO 8 3.386 -5.156 -7.250 72 H GLY 9 H GLY 9 2.300 -0.192 -6.142 73 HA2 GLY 9 2HA GLY 9 -0.157 0.980 -6.782 74 HA3 GLY 9 3HA GLY 9 -0.466 -0.144 -5.449 75 H ARG 10 H ARG 10 -0.972 1.869 -4.228 76 HA ARG 10 HA ARG 10 1.224 2.465 -2.549 77 HB2 ARG 10 2HB ARG 10 0.882 4.342 -4.673 78 HB3 ARG 10 3HB ARG 10 0.174 5.121 -3.251 79 HG2 ARG 10 2HG ARG 10 2.237 4.811 -1.984 80 HG3 ARG 10 3HG ARG 10 2.899 3.763 -3.249 81 HD2 ARG 10 2HD ARG 10 2.661 5.792 -4.840 82 HD3 ARG 10 3HD ARG 10 2.387 6.753 -3.386 83 HE ARG 10 HE ARG 10 4.618 6.640 -2.900 84 HH11 ARG 10 2HH2 ARG 10 3.864 4.034 -5.186 85 HH12 ARG 10 1HH2 ARG 10 5.505 3.651 -5.541 86 HH21 ARG 10 1HH1 ARG 10 6.840 6.081 -3.304 87 HH22 ARG 10 2HH1 ARG 10 7.234 4.821 -4.413 88 H ALA 11 H ALA 11 0.360 3.882 -0.627 89 HA ALA 11 HA ALA 11 -2.561 3.725 -0.412 90 HB1 ALA 11 1HB ALA 11 -2.261 2.617 1.845 91 HB2 ALA 11 2HB ALA 11 -1.881 1.556 0.470 92 HB3 ALA 11 3HB ALA 11 -0.567 2.316 1.413 93 H PHE 12 H PHE 12 -3.329 5.248 1.100 94 HA PHE 12 HA PHE 12 -1.441 6.746 2.760 95 HB2 PHE 12 2HB PHE 12 -3.094 7.991 0.529 96 HB3 PHE 12 3HB PHE 12 -2.342 8.912 1.825 97 HD1 PHE 12 2HD PHE 12 0.235 8.548 2.173 98 HD2 PHE 12 1HD PHE 12 -1.849 7.618 -1.469 99 HE1 PHE 12 2HE PHE 12 2.349 8.835 0.901 100 HE2 PHE 12 1HE PHE 12 0.253 7.942 -2.759 101 HZ PHE 12 HZ PHE 12 2.357 8.564 -1.570 102 H TYR 13 H TYR 13 -2.862 5.264 4.128 103 HA TYR 13 HA TYR 13 -5.152 6.715 5.149 104 HB2 TYR 13 2HB TYR 13 -5.328 3.815 4.213 105 HB3 TYR 13 3HB TYR 13 -6.527 4.640 5.194 106 HD1 TYR 13 HD2 TYR 13 -7.618 6.788 4.199 107 HD2 TYR 13 HD1 TYR 13 -5.582 3.811 1.851 108 HE1 TYR 13 HE2 TYR 13 -8.898 7.508 2.205 109 HE2 TYR 13 HE1 TYR 13 -6.850 4.537 -0.170 110 HH TYR 13 HH TYR 13 -9.347 7.082 -0.056 Start of MODEL 14 1 H1 ARG 1 H1 ARG 1 -6.077 2.429 10.942 2 H2 ARG 1 H2 ARG 1 -7.699 2.209 10.749 3 H3 ARG 1 H3 ARG 1 -6.816 1.127 11.624 4 HA ARG 1 HA ARG 1 -7.354 0.202 9.511 5 HB2 ARG 1 HB2 ARG 1 -5.890 2.637 8.430 6 HB3 ARG 1 HB3 ARG 1 -6.172 1.147 7.517 7 HG2 ARG 1 HG2 ARG 1 -8.720 1.705 8.390 8 HG3 ARG 1 HG3 ARG 1 -8.042 3.336 8.200 9 HD2 ARG 1 HD2 ARG 1 -7.209 2.525 5.876 10 HD3 ARG 1 HD3 ARG 1 -8.225 1.112 6.128 11 HE ARG 1 HE ARG 1 -10.145 2.368 5.884 12 HH11 ARG 1 HH22 ARG 1 -7.293 4.464 5.681 13 HH12 ARG 1 HH21 ARG 1 -8.150 5.837 5.091 14 HH21 ARG 1 HH11 ARG 1 -11.310 4.204 5.066 15 HH22 ARG 1 HH12 ARG 1 -10.480 5.672 4.717 16 H LYS 2 H LYS 2 -4.095 1.805 9.586 17 HA LYS 2 HA LYS 2 -2.054 0.961 9.428 18 HB2 LYS 2 2HB LYS 2 -2.900 -0.296 11.585 19 HB3 LYS 2 3HB LYS 2 -2.914 -1.713 10.545 20 HG2 LYS 2 2HG LYS 2 -0.363 -0.363 10.205 21 HG3 LYS 2 3HG LYS 2 -0.720 -0.445 11.925 22 HD2 LYS 2 2HD LYS 2 -1.182 -2.888 11.714 23 HD3 LYS 2 3HD LYS 2 -0.686 -2.834 10.019 24 HE2 LYS 2 2HE LYS 2 1.062 -1.989 12.378 25 HE3 LYS 2 3HE LYS 2 1.079 -3.609 11.672 26 HZ1 LYS 2 3HZ LYS 2 2.835 -2.223 10.805 27 HZ2 LYS 2 1HZ LYS 2 1.816 -2.671 9.603 28 HZ3 LYS 2 2HZ LYS 2 1.764 -1.134 10.213 29 H SER 3 H SER 3 -0.847 -1.097 8.486 30 HA SER 3 HA SER 3 -0.334 -2.427 6.768 31 HB2 SER 3 2HB SER 3 -2.910 -3.230 7.208 32 HB3 SER 3 3HB SER 3 -3.028 -2.628 5.537 33 HG SER 3 HG SER 3 -2.336 -4.774 5.532 34 H ILE 4 H ILE 4 0.685 -1.801 4.944 35 HA ILE 4 HA ILE 4 -0.128 0.769 3.773 36 HB ILE 4 HB ILE 4 2.328 -0.771 3.086 37 HG12 ILE 4 2HG1 ILE 4 2.585 -0.811 5.403 38 HG13 ILE 4 3HG1 ILE 4 3.439 0.592 4.817 39 HG21 ILE 4 1HG2 ILE 4 1.535 1.493 1.914 40 HG22 ILE 4 2HG2 ILE 4 1.959 2.247 3.431 41 HG23 ILE 4 3HG2 ILE 4 3.197 1.385 2.511 42 HD11 ILE 4 3HD1 ILE 4 2.455 1.457 6.714 43 HD12 ILE 4 1HD1 ILE 4 1.259 1.928 5.495 44 HD13 ILE 4 2HD1 ILE 4 0.977 0.516 6.531 45 H ASN 5 H ASN 5 1.414 -0.342 1.336 46 HA ASN 5 HA ASN 5 -0.802 -1.741 -0.074 47 HB2 ASN 5 2HB ASN 5 -0.534 0.399 -1.031 48 HB3 ASN 5 3HB ASN 5 1.235 0.303 -0.969 49 HD21 ASN 5 1HD2 ASN 5 2.263 -1.308 -2.312 50 HD22 ASN 5 2HD2 ASN 5 1.549 -1.554 -3.888 51 H ILE 6 H ILE 6 -0.092 -3.328 -1.562 52 HA ILE 6 HA ILE 6 2.008 -5.103 -0.704 53 HB ILE 6 HB ILE 6 0.262 -4.941 -3.196 54 HG12 ILE 6 2HG1 ILE 6 -0.220 -6.889 -0.945 55 HG13 ILE 6 3HG1 ILE 6 -0.846 -5.256 -0.813 56 HG21 ILE 6 1HG2 ILE 6 2.446 -6.781 -2.568 57 HG22 ILE 6 2HG2 ILE 6 0.925 -7.666 -2.676 58 HG23 ILE 6 3HG2 ILE 6 1.442 -6.687 -4.036 59 HD11 ILE 6 3HD1 ILE 6 -2.117 -5.426 -2.836 60 HD12 ILE 6 1HD1 ILE 6 -1.383 -6.989 -3.252 61 HD13 ILE 6 2HD1 ILE 6 -2.471 -6.859 -1.851 62 H GLY 7 H GLY 7 2.071 -4.781 -4.103 63 HA2 GLY 7 2HA GLY 7 4.677 -3.316 -3.987 64 HA3 GLY 7 3HA GLY 7 4.312 -4.641 -5.100 65 HA PRO 8 HA PRO 8 2.882 -1.602 -7.935 66 HB2 PRO 8 2HB PRO 8 1.048 -2.911 -9.478 67 HB3 PRO 8 3HB PRO 8 2.781 -3.354 -9.449 68 HG2 PRO 8 2HG PRO 8 0.510 -4.658 -7.924 69 HG3 PRO 8 3HG PRO 8 1.806 -5.447 -8.877 70 HD2 PRO 8 2HD PRO 8 1.916 -5.136 -6.147 71 HD3 PRO 8 3HD PRO 8 3.384 -5.124 -7.172 72 H GLY 9 H GLY 9 2.020 -0.274 -6.157 73 HA2 GLY 9 2HA GLY 9 -0.479 0.825 -6.650 74 HA3 GLY 9 3HA GLY 9 -0.726 -0.353 -5.353 75 H ARG 10 H ARG 10 -1.214 1.902 -4.277 76 HA ARG 10 HA ARG 10 1.154 2.781 -2.793 77 HB2 ARG 10 2HB ARG 10 -0.523 4.575 -4.591 78 HB3 ARG 10 3HB ARG 10 0.306 5.233 -3.175 79 HG2 ARG 10 2HG ARG 10 2.469 4.664 -4.010 80 HG3 ARG 10 3HG ARG 10 1.801 3.644 -5.284 81 HD2 ARG 10 2HD ARG 10 1.882 5.323 -6.703 82 HD3 ARG 10 3HD ARG 10 0.604 6.111 -5.788 83 HE ARG 10 HE ARG 10 2.098 7.654 -5.068 84 HH11 ARG 10 2HH2 ARG 10 3.925 4.788 -6.027 85 HH12 ARG 10 1HH2 ARG 10 5.477 5.544 -5.963 86 HH21 ARG 10 1HH1 ARG 10 4.169 8.705 -4.972 87 HH22 ARG 10 2HH1 ARG 10 5.610 7.832 -5.332 88 H ALA 11 H ALA 11 0.299 4.241 -0.894 89 HA ALA 11 HA ALA 11 -2.497 3.616 -0.248 90 HB1 ALA 11 1HB ALA 11 -0.198 3.080 1.671 91 HB2 ALA 11 2HB ALA 11 -1.906 2.594 1.824 92 HB3 ALA 11 3HB ALA 11 -0.884 1.797 0.641 93 H PHE 12 H PHE 12 -2.803 4.696 2.142 94 HA PHE 12 HA PHE 12 -1.394 7.306 2.141 95 HB2 PHE 12 2HB PHE 12 -4.374 7.001 2.615 96 HB3 PHE 12 3HB PHE 12 -3.449 8.480 2.393 97 HD1 PHE 12 1HD PHE 12 -2.285 8.781 0.051 98 HD2 PHE 12 2HD PHE 12 -5.394 5.903 0.808 99 HE1 PHE 12 1HE PHE 12 -2.803 8.699 -2.381 100 HE2 PHE 12 2HE PHE 12 -5.907 5.811 -1.620 101 HZ PHE 12 HZ PHE 12 -4.621 7.219 -3.216 102 H TYR 13 H TYR 13 -0.089 6.585 3.892 103 HA TYR 13 HA TYR 13 -1.393 6.396 6.506 104 HB2 TYR 13 2HB TYR 13 0.512 4.334 5.307 105 HB3 TYR 13 3HB TYR 13 0.144 4.461 7.020 106 HD1 TYR 13 HD1 TYR 13 -1.278 3.661 3.712 107 HD2 TYR 13 HD2 TYR 13 -1.909 3.657 7.944 108 HE1 TYR 13 HE1 TYR 13 -3.336 2.205 3.398 109 HE2 TYR 13 HE2 TYR 13 -3.892 2.175 7.630 110 HH TYR 13 HH TYR 13 -4.455 0.374 5.701 Start of MODEL 15 1 H1 ARG 1 H1 ARG 1 -1.284 -3.099 12.183 2 H2 ARG 1 H2 ARG 1 -1.765 -3.548 13.695 3 H3 ARG 1 H3 ARG 1 -2.886 -3.226 12.533 4 HA ARG 1 HA ARG 1 -2.782 -1.447 14.091 5 HB2 ARG 1 HB2 ARG 1 -0.134 -1.930 14.314 6 HB3 ARG 1 HB3 ARG 1 -0.059 -0.606 13.146 7 HG2 ARG 1 HG2 ARG 1 -1.643 0.678 14.754 8 HG3 ARG 1 HG3 ARG 1 -1.319 -0.631 15.909 9 HD2 ARG 1 HD2 ARG 1 1.218 -0.098 15.339 10 HD3 ARG 1 HD3 ARG 1 0.560 1.454 14.781 11 HE ARG 1 HE ARG 1 -0.402 0.749 17.408 12 HH11 ARG 1 HH22 ARG 1 2.375 2.121 15.711 13 HH12 ARG 1 HH21 ARG 1 3.079 2.845 17.111 14 HH21 ARG 1 HH11 ARG 1 0.543 1.679 19.317 15 HH22 ARG 1 HH12 ARG 1 2.001 2.589 19.204 16 H LYS 2 H LYS 2 -0.769 -1.099 11.056 17 HA LYS 2 HA LYS 2 -3.019 0.334 9.814 18 HB2 LYS 2 2HB LYS 2 -0.344 1.356 10.544 19 HB3 LYS 2 3HB LYS 2 -0.572 1.409 8.809 20 HG2 LYS 2 2HG LYS 2 -2.636 2.550 10.747 21 HG3 LYS 2 3HG LYS 2 -1.237 3.463 10.187 22 HD2 LYS 2 2HD LYS 2 -2.495 4.131 8.469 23 HD3 LYS 2 3HD LYS 2 -2.241 2.528 7.783 24 HE2 LYS 2 2HE LYS 2 -4.353 1.752 8.893 25 HE3 LYS 2 3HE LYS 2 -4.568 3.382 9.561 26 HZ1 LYS 2 3HZ LYS 2 -4.716 4.260 7.385 27 HZ2 LYS 2 1HZ LYS 2 -4.387 2.889 6.650 28 HZ3 LYS 2 2HZ LYS 2 -5.820 3.085 7.477 29 H SER 3 H SER 3 -2.985 -0.105 7.461 30 HA SER 3 HA SER 3 -1.177 -2.332 6.692 31 HB2 SER 3 2HB SER 3 -3.867 -2.654 6.881 32 HB3 SER 3 3HB SER 3 -3.784 -1.901 5.275 33 HG SER 3 HG SER 3 -2.718 -4.340 6.188 34 H ILE 4 H ILE 4 -0.041 -1.928 4.816 35 HA ILE 4 HA ILE 4 -0.163 0.798 3.749 36 HB ILE 4 HB ILE 4 1.942 -1.283 3.172 37 HG12 ILE 4 2HG1 ILE 4 3.164 -0.085 5.023 38 HG13 ILE 4 3HG1 ILE 4 1.608 0.321 5.714 39 HG21 ILE 4 1HG2 ILE 4 2.146 1.733 3.649 40 HG22 ILE 4 2HG2 ILE 4 3.301 0.684 2.804 41 HG23 ILE 4 3HG2 ILE 4 1.761 1.123 2.048 42 HD11 ILE 4 3HD1 ILE 4 2.985 -1.821 6.480 43 HD12 ILE 4 1HD1 ILE 4 1.237 -1.957 6.325 44 HD13 ILE 4 2HD1 ILE 4 2.299 -2.569 5.029 45 H ASN 5 H ASN 5 1.279 -0.659 1.432 46 HA ASN 5 HA ASN 5 -1.039 -1.551 -0.202 47 HB2 ASN 5 2HB ASN 5 -0.342 0.610 -0.907 48 HB3 ASN 5 3HB ASN 5 1.370 0.173 -0.818 49 HD21 ASN 5 1HD2 ASN 5 2.159 -1.422 -2.290 50 HD22 ASN 5 2HD2 ASN 5 1.472 -1.440 -3.888 51 H ILE 6 H ILE 6 -0.361 -3.148 -1.836 52 HA ILE 6 HA ILE 6 1.467 -5.161 -0.871 53 HB ILE 6 HB ILE 6 0.055 -4.899 -3.561 54 HG12 ILE 6 2HG1 ILE 6 -1.526 -6.592 -2.360 55 HG13 ILE 6 3HG1 ILE 6 -1.006 -5.833 -0.871 56 HG21 ILE 6 1HG2 ILE 6 0.309 -7.243 -3.744 57 HG22 ILE 6 2HG2 ILE 6 1.892 -6.748 -3.131 58 HG23 ILE 6 3HG2 ILE 6 0.714 -7.435 -2.023 59 HD11 ILE 6 3HD1 ILE 6 -2.196 -4.270 -3.215 60 HD12 ILE 6 1HD1 ILE 6 -3.199 -5.062 -1.991 61 HD13 ILE 6 2HD1 ILE 6 -2.115 -3.771 -1.502 62 H GLY 7 H GLY 7 2.028 -5.095 -4.157 63 HA2 GLY 7 2HA GLY 7 4.608 -3.669 -3.809 64 HA3 GLY 7 3HA GLY 7 4.218 -4.864 -5.053 65 HA PRO 8 HA PRO 8 3.338 -1.525 -7.734 66 HB2 PRO 8 2HB PRO 8 1.544 -2.545 -9.526 67 HB3 PRO 8 3HB PRO 8 3.221 -3.152 -9.387 68 HG2 PRO 8 2HG PRO 8 0.721 -4.325 -8.126 69 HG3 PRO 8 3HG PRO 8 1.989 -5.175 -9.067 70 HD2 PRO 8 2HD PRO 8 1.987 -5.115 -6.335 71 HD3 PRO 8 3HD PRO 8 3.514 -5.081 -7.270 72 H GLY 9 H GLY 9 2.423 -0.136 -6.052 73 HA2 GLY 9 2HA GLY 9 -0.092 0.975 -6.636 74 HA3 GLY 9 3HA GLY 9 -0.309 -0.210 -5.337 75 H ARG 10 H ARG 10 -0.890 1.922 -4.187 76 HA ARG 10 HA ARG 10 1.261 2.476 -2.405 77 HB2 ARG 10 2HB ARG 10 1.022 4.983 -2.486 78 HB3 ARG 10 3HB ARG 10 1.894 4.303 -3.858 79 HG2 ARG 10 2HG ARG 10 0.192 4.750 -5.371 80 HG3 ARG 10 3HG ARG 10 -1.086 4.757 -4.149 81 HD2 ARG 10 2HD ARG 10 -0.737 6.917 -3.525 82 HD3 ARG 10 3HD ARG 10 1.000 6.861 -3.790 83 HE ARG 10 HE ARG 10 -1.085 7.576 -5.703 84 HH11 ARG 10 2HH2 ARG 10 2.273 6.553 -5.312 85 HH12 ARG 10 1HH2 ARG 10 2.845 7.269 -6.774 86 HH21 ARG 10 1HH1 ARG 10 -0.354 8.519 -7.711 87 HH22 ARG 10 2HH1 ARG 10 1.300 8.390 -8.181 88 H ALA 11 H ALA 11 0.353 3.840 -0.505 89 HA ALA 11 HA ALA 11 -2.584 3.751 -0.417 90 HB1 ALA 11 1HB ALA 11 -0.706 2.408 1.570 91 HB2 ALA 11 2HB ALA 11 -2.448 2.677 1.826 92 HB3 ALA 11 3HB ALA 11 -1.899 1.591 0.524 93 H PHE 12 H PHE 12 -3.342 5.449 0.775 94 HA PHE 12 HA PHE 12 -1.744 6.776 2.804 95 HB2 PHE 12 2HB PHE 12 -2.501 8.169 0.222 96 HB3 PHE 12 3HB PHE 12 -2.262 9.053 1.723 97 HD1 PHE 12 2HD PHE 12 -0.052 8.851 2.968 98 HD2 PHE 12 1HD PHE 12 -0.563 7.529 -1.092 99 HE1 PHE 12 2HE PHE 12 2.401 8.988 2.622 100 HE2 PHE 12 1HE PHE 12 1.904 7.698 -1.450 101 HZ PHE 12 HZ PHE 12 3.379 8.426 0.409 102 H TYR 13 H TYR 13 -3.440 5.591 3.826 103 HA TYR 13 HA TYR 13 -5.790 7.183 4.399 104 HB2 TYR 13 2HB TYR 13 -5.940 4.253 3.537 105 HB3 TYR 13 3HB TYR 13 -7.207 5.090 4.407 106 HD1 TYR 13 HD1 TYR 13 -8.252 7.194 3.315 107 HD2 TYR 13 HD2 TYR 13 -6.053 4.174 1.178 108 HE1 TYR 13 HE1 TYR 13 -9.489 7.775 1.250 109 HE2 TYR 13 HE2 TYR 13 -7.279 4.754 -0.910 110 HH TYR 13 HH TYR 13 -9.835 7.244 -1.005 Start of MODEL 16 1 H1 ARG 1 H1 ARG 1 -0.439 -1.633 13.817 2 H2 ARG 1 H2 ARG 1 0.921 -0.822 14.298 3 H3 ARG 1 H3 ARG 1 -0.423 0.006 13.805 4 HA ARG 1 HA ARG 1 1.173 0.053 12.032 5 HB2 ARG 1 HB2 ARG 1 1.425 -2.768 12.873 6 HB3 ARG 1 HB3 ARG 1 1.233 -2.612 11.130 7 HG2 ARG 1 HG2 ARG 1 3.191 -1.396 10.850 8 HG3 ARG 1 HG3 ARG 1 3.246 -0.846 12.537 9 HD2 ARG 1 HD2 ARG 1 3.973 -2.922 13.351 10 HD3 ARG 1 HD3 ARG 1 3.465 -3.797 11.897 11 HE ARG 1 HE ARG 1 5.301 -2.295 10.784 12 HH11 ARG 1 HH22 ARG 1 5.555 -3.957 13.908 13 HH12 ARG 1 HH21 ARG 1 7.233 -4.316 13.745 14 HH21 ARG 1 HH11 ARG 1 7.541 -2.814 10.545 15 HH22 ARG 1 HH12 ARG 1 8.375 -3.653 11.794 16 H LYS 2 H LYS 2 -0.224 0.872 10.452 17 HA LYS 2 HA LYS 2 -2.822 -0.468 10.029 18 HB2 LYS 2 2HB LYS 2 -1.484 2.078 9.060 19 HB3 LYS 2 3HB LYS 2 -2.812 1.391 8.124 20 HG2 LYS 2 2HG LYS 2 -3.274 1.625 11.073 21 HG3 LYS 2 3HG LYS 2 -3.179 3.140 10.180 22 HD2 LYS 2 2HD LYS 2 -5.020 0.874 9.297 23 HD3 LYS 2 3HD LYS 2 -5.499 2.134 10.451 24 HE2 LYS 2 2HE LYS 2 -4.464 3.737 8.570 25 HE3 LYS 2 3HE LYS 2 -4.872 2.391 7.506 26 HZ1 LYS 2 3HZ LYS 2 -7.161 2.601 8.268 27 HZ2 LYS 2 1HZ LYS 2 -6.743 3.825 9.293 28 HZ3 LYS 2 2HZ LYS 2 -6.620 4.044 7.678 29 H SER 3 H SER 3 -3.359 -1.386 7.948 30 HA SER 3 HA SER 3 -1.283 -2.860 6.597 31 HB2 SER 3 2HB SER 3 -3.270 -3.112 4.950 32 HB3 SER 3 3HB SER 3 -3.587 -3.665 6.613 33 HG SER 3 HG SER 3 -4.232 -1.102 5.559 34 H ILE 4 H ILE 4 -0.050 -2.204 4.850 35 HA ILE 4 HA ILE 4 -0.395 0.546 3.881 36 HB ILE 4 HB ILE 4 1.897 -1.336 3.296 37 HG12 ILE 4 2HG1 ILE 4 2.893 0.017 5.290 38 HG13 ILE 4 3HG1 ILE 4 1.267 -0.007 5.914 39 HG21 ILE 4 1HG2 ILE 4 1.827 1.676 3.868 40 HG22 ILE 4 2HG2 ILE 4 3.111 0.759 3.058 41 HG23 ILE 4 3HG2 ILE 4 1.578 1.085 2.235 42 HD11 ILE 4 3HD1 ILE 4 2.948 -2.447 5.105 43 HD12 ILE 4 1HD1 ILE 4 2.804 -1.824 6.757 44 HD13 ILE 4 2HD1 ILE 4 1.393 -2.517 5.965 45 H ASN 5 H ASN 5 1.212 -0.685 1.568 46 HA ASN 5 HA ASN 5 -1.025 -1.605 -0.183 47 HB2 ASN 5 2HB ASN 5 -0.395 0.560 -0.889 48 HB3 ASN 5 3HB ASN 5 1.328 0.228 -0.655 49 HD21 ASN 5 1HD2 ASN 5 2.308 -1.367 -2.007 50 HD22 ASN 5 2HD2 ASN 5 1.814 -1.373 -3.686 51 H ILE 6 H ILE 6 -0.424 -3.227 -1.693 52 HA ILE 6 HA ILE 6 1.335 -5.264 -0.712 53 HB ILE 6 HB ILE 6 -0.157 -4.905 -3.346 54 HG12 ILE 6 2HG1 ILE 6 -0.912 -6.766 -1.094 55 HG13 ILE 6 3HG1 ILE 6 -1.443 -5.090 -1.073 56 HG21 ILE 6 1HG2 ILE 6 1.540 -6.564 -3.806 57 HG22 ILE 6 2HG2 ILE 6 1.377 -7.271 -2.184 58 HG23 ILE 6 3HG2 ILE 6 0.106 -7.487 -3.397 59 HD11 ILE 6 3HD1 ILE 6 -2.529 -5.321 -3.252 60 HD12 ILE 6 1HD1 ILE 6 -2.038 -7.025 -3.345 61 HD13 ILE 6 2HD1 ILE 6 -3.163 -6.495 -2.084 62 H GLY 7 H GLY 7 1.623 -4.435 -4.071 63 HA2 GLY 7 2HA GLY 7 4.480 -3.627 -3.685 64 HA3 GLY 7 3HA GLY 7 4.006 -4.854 -4.870 65 HA PRO 8 HA PRO 8 3.370 -1.490 -7.686 66 HB2 PRO 8 2HB PRO 8 1.583 -2.516 -9.487 67 HB3 PRO 8 3HB PRO 8 3.261 -3.119 -9.335 68 HG2 PRO 8 2HG PRO 8 0.756 -4.285 -8.073 69 HG3 PRO 8 3HG PRO 8 2.021 -5.142 -9.014 70 HD2 PRO 8 2HD PRO 8 2.038 -5.091 -6.287 71 HD3 PRO 8 3HD PRO 8 3.562 -5.015 -7.225 72 H GLY 9 H GLY 9 2.453 -0.109 -6.022 73 HA2 GLY 9 2HA GLY 9 0.026 1.132 -6.607 74 HA3 GLY 9 3HA GLY 9 -0.317 -0.111 -5.388 75 H ARG 10 H ARG 10 -0.788 2.146 -4.250 76 HA ARG 10 HA ARG 10 1.304 2.555 -2.316 77 HB2 ARG 10 2HB ARG 10 0.772 4.624 -4.435 78 HB3 ARG 10 3HB ARG 10 0.745 5.223 -2.776 79 HG2 ARG 10 2HG ARG 10 2.963 4.449 -2.325 80 HG3 ARG 10 3HG ARG 10 3.082 3.604 -3.868 81 HD2 ARG 10 2HD ARG 10 2.492 6.561 -3.869 82 HD3 ARG 10 3HD ARG 10 4.144 5.998 -3.542 83 HE ARG 10 HE ARG 10 3.304 4.619 -5.808 84 HH11 ARG 10 2HH2 ARG 10 3.862 7.976 -4.891 85 HH12 ARG 10 1HH2 ARG 10 4.470 8.483 -6.426 86 HH21 ARG 10 1HH1 ARG 10 4.149 5.254 -7.892 87 HH22 ARG 10 2HH1 ARG 10 4.629 6.885 -8.175 88 H ALA 11 H ALA 11 0.345 3.917 -0.453 89 HA ALA 11 HA ALA 11 -2.602 4.003 -0.581 90 HB1 ALA 11 1HB ALA 11 -0.944 2.585 1.550 91 HB2 ALA 11 2HB ALA 11 -2.689 2.908 1.643 92 HB3 ALA 11 3HB ALA 11 -2.049 1.805 0.390 93 H PHE 12 H PHE 12 -3.420 5.690 0.606 94 HA PHE 12 HA PHE 12 -1.806 7.025 2.656 95 HB2 PHE 12 2HB PHE 12 -2.907 8.390 0.171 96 HB3 PHE 12 3HB PHE 12 -2.485 9.252 1.644 97 HD1 PHE 12 1HD PHE 12 -0.133 9.411 2.416 98 HD2 PHE 12 2HD PHE 12 -1.152 7.572 -1.343 99 HE1 PHE 12 1HE PHE 12 2.228 9.606 1.683 100 HE2 PHE 12 2HE PHE 12 1.211 7.773 -2.078 101 HZ PHE 12 HZ PHE 12 2.907 8.790 -0.563 102 H TYR 13 H TYR 13 -3.260 6.175 4.095 103 HA TYR 13 HA TYR 13 -6.112 6.973 3.894 104 HB2 TYR 13 2HB TYR 13 -6.452 5.042 5.527 105 HB3 TYR 13 3HB TYR 13 -6.087 4.633 3.859 106 HD1 TYR 13 HD2 TYR 13 -4.151 5.447 7.026 107 HD2 TYR 13 HD1 TYR 13 -4.438 3.076 3.432 108 HE1 TYR 13 HE2 TYR 13 -2.040 4.377 7.583 109 HE2 TYR 13 HE1 TYR 13 -2.327 1.988 3.982 110 HH TYR 13 HH TYR 13 -0.893 1.513 5.830 Start of MODEL 17 1 H1 ARG 1 H1 ARG 1 -1.648 -1.212 14.211 2 H2 ARG 1 H2 ARG 1 -0.364 -0.504 14.987 3 H3 ARG 1 H3 ARG 1 -1.619 0.403 14.393 4 HA ARG 1 HA ARG 1 0.253 0.625 12.949 5 HB2 ARG 1 HB2 ARG 1 0.915 -1.888 13.597 6 HB3 ARG 1 HB3 ARG 1 -0.072 -2.286 12.195 7 HG2 ARG 1 HG2 ARG 1 2.197 -2.156 11.453 8 HG3 ARG 1 HG3 ARG 1 1.418 -0.715 10.835 9 HD2 ARG 1 HD2 ARG 1 3.103 0.458 11.744 10 HD3 ARG 1 HD3 ARG 1 2.366 0.139 13.324 11 HE ARG 1 HE ARG 1 4.011 -2.062 12.548 12 HH11 ARG 1 HH22 ARG 1 4.306 1.295 13.621 13 HH12 ARG 1 HH21 ARG 1 5.892 1.111 14.273 14 HH21 ARG 1 HH11 ARG 1 6.160 -2.321 13.389 15 HH22 ARG 1 HH12 ARG 1 6.965 -0.990 14.125 16 H LYS 2 H LYS 2 -0.186 0.129 10.280 17 HA LYS 2 HA LYS 2 -3.090 -0.130 9.876 18 HB2 LYS 2 2HB LYS 2 -1.276 2.184 9.076 19 HB3 LYS 2 3HB LYS 2 -2.651 1.749 8.083 20 HG2 LYS 2 2HG LYS 2 -3.607 1.879 10.806 21 HG3 LYS 2 3HG LYS 2 -2.612 3.311 10.509 22 HD2 LYS 2 2HD LYS 2 -4.909 3.810 9.882 23 HD3 LYS 2 3HD LYS 2 -3.911 3.746 8.420 24 HE2 LYS 2 2HE LYS 2 -4.663 1.263 8.243 25 HE3 LYS 2 3HE LYS 2 -5.882 1.670 9.466 26 HZ1 LYS 2 3HZ LYS 2 -6.789 1.966 7.252 27 HZ2 LYS 2 1HZ LYS 2 -6.547 3.495 7.869 28 HZ3 LYS 2 2HZ LYS 2 -5.510 2.938 6.823 29 H SER 3 H SER 3 -3.557 -0.757 7.642 30 HA SER 3 HA SER 3 -1.545 -2.503 6.484 31 HB2 SER 3 2HB SER 3 -3.504 -2.748 4.809 32 HB3 SER 3 3HB SER 3 -3.896 -3.187 6.489 33 HG SER 3 HG SER 3 -4.363 -0.667 5.261 34 H ILE 4 H ILE 4 -0.149 -1.913 4.945 35 HA ILE 4 HA ILE 4 -0.307 0.774 3.755 36 HB ILE 4 HB ILE 4 1.858 -1.278 3.459 37 HG12 ILE 4 2HG1 ILE 4 1.649 -1.106 5.807 38 HG13 ILE 4 3HG1 ILE 4 2.952 -0.067 5.308 39 HG21 ILE 4 1HG2 ILE 4 1.607 1.151 2.162 40 HG22 ILE 4 2HG2 ILE 4 2.426 1.664 3.621 41 HG23 ILE 4 3HG2 ILE 4 3.159 0.417 2.615 42 HD11 ILE 4 3HD1 ILE 4 0.189 0.843 6.192 43 HD12 ILE 4 1HD1 ILE 4 1.721 1.067 7.034 44 HD13 ILE 4 2HD1 ILE 4 1.414 1.938 5.526 45 H ASN 5 H ASN 5 1.311 -0.742 1.572 46 HA ASN 5 HA ASN 5 -0.922 -1.623 -0.189 47 HB2 ASN 5 2HB ASN 5 -0.299 0.531 -0.885 48 HB3 ASN 5 3HB ASN 5 1.428 0.209 -0.671 49 HD21 ASN 5 1HD2 ASN 5 2.394 -1.388 -2.071 50 HD22 ASN 5 2HD2 ASN 5 1.857 -1.372 -3.728 51 H ILE 6 H ILE 6 -0.204 -3.123 -1.811 52 HA ILE 6 HA ILE 6 1.605 -5.185 -0.820 53 HB ILE 6 HB ILE 6 0.130 -4.892 -3.479 54 HG12 ILE 6 2HG1 ILE 6 -0.825 -6.479 -1.065 55 HG13 ILE 6 3HG1 ILE 6 -1.403 -4.856 -1.429 56 HG21 ILE 6 1HG2 ILE 6 0.438 -7.241 -3.797 57 HG22 ILE 6 2HG2 ILE 6 2.027 -6.702 -3.267 58 HG23 ILE 6 3HG2 ILE 6 0.962 -7.489 -2.116 59 HD11 ILE 6 3HD1 ILE 6 -2.981 -6.450 -2.299 60 HD12 ILE 6 1HD1 ILE 6 -2.207 -5.584 -3.640 61 HD13 ILE 6 2HD1 ILE 6 -1.730 -7.257 -3.257 62 H GLY 7 H GLY 7 2.016 -4.917 -4.176 63 HA2 GLY 7 2HA GLY 7 4.644 -3.541 -3.829 64 HA3 GLY 7 3HA GLY 7 4.273 -4.766 -5.048 65 HA PRO 8 HA PRO 8 3.259 -1.478 -7.778 66 HB2 PRO 8 2HB PRO 8 1.457 -2.594 -9.511 67 HB3 PRO 8 3HB PRO 8 3.165 -3.118 -9.417 68 HG2 PRO 8 2HG PRO 8 0.770 -4.398 -8.061 69 HG3 PRO 8 3HG PRO 8 2.034 -5.195 -9.049 70 HD2 PRO 8 2HD PRO 8 2.158 -5.137 -6.330 71 HD3 PRO 8 3HD PRO 8 3.640 -4.985 -7.325 72 H GLY 9 H GLY 9 2.330 -0.078 -6.132 73 HA2 GLY 9 2HA GLY 9 -0.220 0.954 -6.637 74 HA3 GLY 9 3HA GLY 9 -0.396 -0.232 -5.335 75 H ARG 10 H ARG 10 -0.975 1.791 -4.079 76 HA ARG 10 HA ARG 10 1.266 2.531 -2.480 77 HB2 ARG 10 2HB ARG 10 1.035 4.977 -2.635 78 HB3 ARG 10 3HB ARG 10 1.557 4.311 -4.184 79 HG2 ARG 10 2HG ARG 10 -0.697 4.528 -5.109 80 HG3 ARG 10 3HG ARG 10 -1.349 4.989 -3.526 81 HD2 ARG 10 2HD ARG 10 0.224 6.966 -3.543 82 HD3 ARG 10 3HD ARG 10 0.583 6.608 -5.231 83 HE ARG 10 HE ARG 10 -1.829 7.757 -4.057 84 HH11 ARG 10 2HH2 ARG 10 -0.535 6.147 -6.917 85 HH12 ARG 10 1HH2 ARG 10 -1.815 6.627 -7.973 86 HH21 ARG 10 1HH1 ARG 10 -3.577 8.392 -5.430 87 HH22 ARG 10 2HH1 ARG 10 -3.591 7.942 -7.093 88 H ALA 11 H ALA 11 0.427 3.884 -0.527 89 HA ALA 11 HA ALA 11 -2.471 3.609 -0.205 90 HB1 ALA 11 1HB ALA 11 -1.545 1.511 0.704 91 HB2 ALA 11 2HB ALA 11 -0.375 2.440 1.677 92 HB3 ALA 11 3HB ALA 11 -2.113 2.539 2.032 93 H PHE 12 H PHE 12 -3.296 5.181 1.209 94 HA PHE 12 HA PHE 12 -1.548 6.804 2.868 95 HB2 PHE 12 2HB PHE 12 -2.871 7.875 0.359 96 HB3 PHE 12 3HB PHE 12 -2.571 8.927 1.730 97 HD1 PHE 12 2HD PHE 12 -0.308 9.424 2.549 98 HD2 PHE 12 1HD PHE 12 -0.983 7.294 -1.132 99 HE1 PHE 12 2HE PHE 12 1.996 9.973 1.816 100 HE2 PHE 12 1HE PHE 12 1.345 7.854 -1.862 101 HZ PHE 12 HZ PHE 12 2.819 9.188 -0.394 102 H TYR 13 H TYR 13 -3.263 5.232 4.044 103 HA TYR 13 HA TYR 13 -5.424 6.872 4.953 104 HB2 TYR 13 2HB TYR 13 -7.143 5.022 4.285 105 HB3 TYR 13 3HB TYR 13 -6.745 6.338 3.195 106 HD1 TYR 13 HD1 TYR 13 -5.566 2.863 4.035 107 HD2 TYR 13 HD2 TYR 13 -6.068 5.886 1.018 108 HE1 TYR 13 HE1 TYR 13 -4.645 1.325 2.366 109 HE2 TYR 13 HE2 TYR 13 -5.165 4.366 -0.680 110 HH TYR 13 HH TYR 13 -4.123 2.209 -1.079 Start of MODEL 18 1 H1 ARG 1 H1 ARG 1 0.686 3.362 9.044 2 H2 ARG 1 H2 ARG 1 0.105 4.914 9.076 3 H3 ARG 1 H3 ARG 1 -0.216 3.861 10.312 4 HA ARG 1 HA ARG 1 -2.162 4.044 8.965 5 HB2 ARG 1 HB2 ARG 1 -0.580 4.555 6.885 6 HB3 ARG 1 HB3 ARG 1 -0.607 2.801 6.682 7 HG2 ARG 1 HG2 ARG 1 -2.382 3.716 5.334 8 HG3 ARG 1 HG3 ARG 1 -3.162 2.952 6.724 9 HD2 ARG 1 HD2 ARG 1 -2.540 5.665 7.483 10 HD3 ARG 1 HD3 ARG 1 -3.196 5.728 5.849 11 HE ARG 1 HE ARG 1 -5.127 4.485 6.592 12 HH11 ARG 1 HH22 ARG 1 -3.435 6.404 9.060 13 HH12 ARG 1 HH21 ARG 1 -4.866 6.691 9.984 14 HH21 ARG 1 HH11 ARG 1 -6.952 5.226 7.546 15 HH22 ARG 1 HH12 ARG 1 -6.978 5.933 9.133 16 H LYS 2 H LYS 2 -3.542 2.040 8.982 17 HA LYS 2 HA LYS 2 -2.006 -0.155 10.221 18 HB2 LYS 2 2HB LYS 2 -4.241 0.612 11.154 19 HB3 LYS 2 3HB LYS 2 -5.003 -0.092 9.711 20 HG2 LYS 2 2HG LYS 2 -3.763 -2.267 10.265 21 HG3 LYS 2 3HG LYS 2 -3.241 -1.504 11.776 22 HD2 LYS 2 2HD LYS 2 -5.654 -1.215 12.407 23 HD3 LYS 2 3HD LYS 2 -6.103 -2.056 10.900 24 HE2 LYS 2 2HE LYS 2 -4.555 -3.961 11.689 25 HE3 LYS 2 3HE LYS 2 -4.506 -3.148 13.260 26 HZ1 LYS 2 3HZ LYS 2 -6.925 -4.167 11.903 27 HZ2 LYS 2 1HZ LYS 2 -6.194 -4.841 13.210 28 HZ3 LYS 2 2HZ LYS 2 -6.924 -3.374 13.348 29 H SER 3 H SER 3 -0.830 -1.043 8.631 30 HA SER 3 HA SER 3 -0.399 -2.551 6.968 31 HB2 SER 3 2HB SER 3 -2.938 -3.276 7.158 32 HB3 SER 3 3HB SER 3 -3.101 -2.321 5.664 33 HG SER 3 HG SER 3 -2.516 -4.572 5.373 34 H ILE 4 H ILE 4 0.205 -2.243 4.742 35 HA ILE 4 HA ILE 4 0.089 0.556 3.832 36 HB ILE 4 HB ILE 4 2.246 -1.462 3.147 37 HG12 ILE 4 2HG1 ILE 4 3.383 -0.207 5.126 38 HG13 ILE 4 3HG1 ILE 4 1.793 -0.211 5.823 39 HG21 ILE 4 1HG2 ILE 4 2.032 0.961 2.121 40 HG22 ILE 4 2HG2 ILE 4 2.366 1.538 3.749 41 HG23 ILE 4 3HG2 ILE 4 3.572 0.553 2.896 42 HD11 ILE 4 3HD1 ILE 4 3.546 -2.564 4.939 43 HD12 ILE 4 1HD1 ILE 4 3.056 -2.160 6.593 44 HD13 ILE 4 2HD1 ILE 4 1.866 -2.799 5.447 45 H ASN 5 H ASN 5 1.519 -0.801 1.467 46 HA ASN 5 HA ASN 5 -0.831 -1.683 -0.133 47 HB2 ASN 5 2HB ASN 5 -0.169 0.483 -0.834 48 HB3 ASN 5 3HB ASN 5 1.550 0.071 -0.758 49 HD21 ASN 5 1HD2 ASN 5 2.342 -1.547 -2.233 50 HD22 ASN 5 2HD2 ASN 5 1.705 -1.446 -3.851 51 H ILE 6 H ILE 6 -0.236 -3.219 -1.787 52 HA ILE 6 HA ILE 6 1.616 -5.306 -0.944 53 HB ILE 6 HB ILE 6 -0.011 -4.895 -3.490 54 HG12 ILE 6 2HG1 ILE 6 -0.784 -6.683 -1.155 55 HG13 ILE 6 3HG1 ILE 6 -1.380 -5.036 -1.315 56 HG21 ILE 6 1HG2 ILE 6 1.971 -6.762 -3.317 57 HG22 ILE 6 2HG2 ILE 6 0.707 -7.652 -2.503 58 HG23 ILE 6 3HG2 ILE 6 0.441 -7.061 -4.154 59 HD11 ILE 6 3HD1 ILE 6 -2.981 -6.657 -2.235 60 HD12 ILE 6 1HD1 ILE 6 -2.406 -5.513 -3.464 61 HD13 ILE 6 2HD1 ILE 6 -1.785 -7.180 -3.434 62 H GLY 7 H GLY 7 1.866 -4.970 -4.307 63 HA2 GLY 7 2HA GLY 7 4.546 -3.685 -4.048 64 HA3 GLY 7 3HA GLY 7 4.068 -4.849 -5.288 65 HA PRO 8 HA PRO 8 3.119 -1.413 -7.853 66 HB2 PRO 8 2HB PRO 8 1.238 -2.390 -9.586 67 HB3 PRO 8 3HB PRO 8 2.928 -2.976 -9.554 68 HG2 PRO 8 2HG PRO 8 0.515 -4.227 -8.199 69 HG3 PRO 8 3HG PRO 8 1.735 -5.026 -9.244 70 HD2 PRO 8 2HD PRO 8 1.908 -5.082 -6.524 71 HD3 PRO 8 3HD PRO 8 3.374 -4.947 -7.543 72 H GLY 9 H GLY 9 2.288 -0.099 -6.075 73 HA2 GLY 9 2HA GLY 9 -0.169 1.139 -6.513 74 HA3 GLY 9 3HA GLY 9 -0.455 -0.137 -5.317 75 H ARG 10 H ARG 10 -0.907 2.108 -4.149 76 HA ARG 10 HA ARG 10 1.302 2.621 -2.322 77 HB2 ARG 10 2HB ARG 10 0.059 4.745 -4.128 78 HB3 ARG 10 3HB ARG 10 0.664 5.186 -2.542 79 HG2 ARG 10 2HG ARG 10 2.531 3.761 -4.451 80 HG3 ARG 10 3HG ARG 10 2.158 5.466 -4.682 81 HD2 ARG 10 2HD ARG 10 2.825 5.942 -2.356 82 HD3 ARG 10 3HD ARG 10 3.315 4.247 -2.143 83 HE ARG 10 HE ARG 10 4.738 4.841 -4.295 84 HH11 ARG 10 2HH2 ARG 10 4.371 6.707 -1.318 85 HH12 ARG 10 1HH2 ARG 10 5.793 7.663 -1.547 86 HH21 ARG 10 1HH1 ARG 10 6.686 6.065 -4.592 87 HH22 ARG 10 2HH1 ARG 10 7.167 7.239 -3.426 88 H ALA 11 H ALA 11 0.369 3.763 -0.335 89 HA ALA 11 HA ALA 11 -2.573 3.753 -0.255 90 HB1 ALA 11 1HB ALA 11 -1.930 1.492 0.461 91 HB2 ALA 11 2HB ALA 11 -0.741 2.182 1.599 92 HB3 ALA 11 3HB ALA 11 -2.484 2.457 1.857 93 H PHE 12 H PHE 12 -3.297 5.350 1.081 94 HA PHE 12 HA PHE 12 -1.640 6.579 3.139 95 HB2 PHE 12 2HB PHE 12 -2.225 7.971 0.500 96 HB3 PHE 12 3HB PHE 12 -1.941 8.887 1.967 97 HD1 PHE 12 2HD PHE 12 0.182 8.268 3.369 98 HD2 PHE 12 1HD PHE 12 -0.305 7.512 -0.834 99 HE1 PHE 12 2HE PHE 12 2.644 8.393 3.073 100 HE2 PHE 12 1HE PHE 12 2.149 7.718 -1.155 101 HZ PHE 12 HZ PHE 12 3.635 8.143 0.814 102 H TYR 13 H TYR 13 -4.272 5.204 3.125 103 HA TYR 13 HA TYR 13 -5.786 7.304 4.391 104 HB2 TYR 13 2HB TYR 13 -7.765 7.129 3.235 105 HB3 TYR 13 3HB TYR 13 -6.556 7.317 1.971 106 HD1 TYR 13 HD1 TYR 13 -5.869 5.321 0.607 107 HD2 TYR 13 HD2 TYR 13 -8.955 5.098 3.593 108 HE1 TYR 13 HE1 TYR 13 -6.518 3.090 -0.239 109 HE2 TYR 13 HE2 TYR 13 -9.633 2.909 2.774 110 HH TYR 13 HH TYR 13 -9.237 1.213 1.168 Start of MODEL 19 1 H1 ARG 1 H1 ARG 1 -5.752 1.552 11.928 2 H2 ARG 1 H2 ARG 1 -7.008 1.720 10.848 3 H3 ARG 1 H3 ARG 1 -6.072 0.356 10.865 4 HA ARG 1 HA ARG 1 -5.404 1.676 9.024 5 HB2 ARG 1 HB2 ARG 1 -4.394 3.894 9.441 6 HB3 ARG 1 HB3 ARG 1 -6.128 3.851 9.699 7 HG2 ARG 1 HG2 ARG 1 -4.450 3.452 12.161 8 HG3 ARG 1 HG3 ARG 1 -4.350 5.027 11.388 9 HD2 ARG 1 HD2 ARG 1 -6.774 5.341 11.551 10 HD3 ARG 1 HD3 ARG 1 -6.975 3.709 12.187 11 HE ARG 1 HE ARG 1 -6.378 4.408 14.259 12 HH11 ARG 1 HH22 ARG 1 -5.429 6.939 11.980 13 HH12 ARG 1 HH21 ARG 1 -4.954 8.068 13.193 14 HH21 ARG 1 HH11 ARG 1 -5.751 5.909 15.905 15 HH22 ARG 1 HH12 ARG 1 -5.157 7.465 15.472 16 H LYS 2 H LYS 2 -3.243 1.286 8.392 17 HA LYS 2 HA LYS 2 -0.892 1.344 9.451 18 HB2 LYS 2 2HB LYS 2 -0.279 -0.736 10.580 19 HB3 LYS 2 3HB LYS 2 -1.261 0.300 11.569 20 HG2 LYS 2 2HG LYS 2 -2.784 -1.341 11.879 21 HG3 LYS 2 3HG LYS 2 -2.992 -1.598 10.146 22 HD2 LYS 2 2HD LYS 2 -1.023 -3.093 10.104 23 HD3 LYS 2 3HD LYS 2 -0.692 -2.718 11.802 24 HE2 LYS 2 2HE LYS 2 -1.764 -4.805 11.879 25 HE3 LYS 2 3HE LYS 2 -2.992 -3.635 12.369 26 HZ1 LYS 2 3HZ LYS 2 -3.888 -5.200 10.810 27 HZ2 LYS 2 1HZ LYS 2 -3.829 -3.733 10.061 28 HZ3 LYS 2 2HZ LYS 2 -2.720 -4.878 9.697 29 H SER 3 H SER 3 -3.071 -1.181 8.086 30 HA SER 3 HA SER 3 -1.062 -2.570 6.675 31 HB2 SER 3 2HB SER 3 -3.964 -2.064 5.877 32 HB3 SER 3 3HB SER 3 -2.939 -3.419 5.368 33 HG SER 3 HG SER 3 -4.254 -4.062 7.038 34 H ILE 4 H ILE 4 0.138 -2.029 4.982 35 HA ILE 4 HA ILE 4 -0.182 0.593 3.763 36 HB ILE 4 HB ILE 4 2.014 -1.391 3.142 37 HG12 ILE 4 2HG1 ILE 4 3.167 0.022 5.046 38 HG13 ILE 4 3HG1 ILE 4 1.577 -0.018 5.760 39 HG21 ILE 4 1HG2 ILE 4 2.093 1.627 3.654 40 HG22 ILE 4 2HG2 ILE 4 3.302 0.643 2.806 41 HG23 ILE 4 3HG2 ILE 4 1.744 1.014 2.049 42 HD11 ILE 4 3HD1 ILE 4 3.241 -2.442 4.874 43 HD12 ILE 4 1HD1 ILE 4 3.135 -1.837 6.536 44 HD13 ILE 4 2HD1 ILE 4 1.711 -2.539 5.768 45 H ASN 5 H ASN 5 1.295 -0.730 1.422 46 HA ASN 5 HA ASN 5 -1.015 -1.719 -0.168 47 HB2 ASN 5 2HB ASN 5 -0.433 0.481 -0.880 48 HB3 ASN 5 3HB ASN 5 1.300 0.115 -0.840 49 HD21 ASN 5 1HD2 ASN 5 2.109 -1.468 -2.348 50 HD22 ASN 5 2HD2 ASN 5 1.339 -1.525 -3.909 51 H ILE 6 H ILE 6 -0.333 -3.267 -1.796 52 HA ILE 6 HA ILE 6 1.642 -5.201 -0.919 53 HB ILE 6 HB ILE 6 0.013 -4.996 -3.469 54 HG12 ILE 6 2HG1 ILE 6 -1.538 -5.062 -1.646 55 HG13 ILE 6 3HG1 ILE 6 -1.438 -6.662 -2.339 56 HG21 ILE 6 1HG2 ILE 6 0.487 -7.707 -2.809 57 HG22 ILE 6 2HG2 ILE 6 1.173 -6.809 -4.150 58 HG23 ILE 6 3HG2 ILE 6 2.050 -6.914 -2.598 59 HD11 ILE 6 3HD1 ILE 6 -0.193 -5.750 0.278 60 HD12 ILE 6 1HD1 ILE 6 -1.502 -6.916 0.040 61 HD13 ILE 6 2HD1 ILE 6 0.144 -7.329 -0.474 62 H GLY 7 H GLY 7 2.107 -5.142 -4.200 63 HA2 GLY 7 2HA GLY 7 4.651 -3.652 -3.924 64 HA3 GLY 7 3HA GLY 7 4.239 -4.820 -5.182 65 HA PRO 8 HA PRO 8 3.208 -1.449 -7.770 66 HB2 PRO 8 2HB PRO 8 1.350 -2.458 -9.503 67 HB3 PRO 8 3HB PRO 8 3.034 -3.059 -9.435 68 HG2 PRO 8 2HG PRO 8 0.588 -4.260 -8.099 69 HG3 PRO 8 3HG PRO 8 1.828 -5.091 -9.091 70 HD2 PRO 8 2HD PRO 8 1.916 -5.056 -6.358 71 HD3 PRO 8 3HD PRO 8 3.408 -5.015 -7.347 72 H GLY 9 H GLY 9 2.356 -0.145 -5.968 73 HA2 GLY 9 2HA GLY 9 -0.092 1.094 -6.489 74 HA3 GLY 9 3HA GLY 9 -0.405 -0.154 -5.274 75 H ARG 10 H ARG 10 -0.902 2.066 -4.139 76 HA ARG 10 HA ARG 10 1.262 2.558 -2.277 77 HB2 ARG 10 2HB ARG 10 0.071 4.738 -4.042 78 HB3 ARG 10 3HB ARG 10 0.658 5.128 -2.434 79 HG2 ARG 10 2HG ARG 10 2.471 3.822 -4.500 80 HG3 ARG 10 3HG ARG 10 2.207 5.550 -4.410 81 HD2 ARG 10 2HD ARG 10 4.202 5.140 -3.190 82 HD3 ARG 10 3HD ARG 10 2.949 5.577 -2.040 83 HE ARG 10 HE ARG 10 3.177 3.566 -1.021 84 HH11 ARG 10 2HH2 ARG 10 4.619 3.283 -4.225 85 HH12 ARG 10 1HH2 ARG 10 5.416 1.785 -3.919 86 HH21 ARG 10 1HH1 ARG 10 4.209 1.524 -0.589 87 HH22 ARG 10 2HH1 ARG 10 5.145 0.758 -1.817 88 H ALA 11 H ALA 11 0.285 3.821 -0.338 89 HA ALA 11 HA ALA 11 -2.630 3.674 -0.211 90 HB1 ALA 11 1HB ALA 11 -2.434 2.410 1.961 91 HB2 ALA 11 2HB ALA 11 -1.956 1.438 0.552 92 HB3 ALA 11 3HB ALA 11 -0.710 2.153 1.609 93 H PHE 12 H PHE 12 -3.378 5.244 1.252 94 HA PHE 12 HA PHE 12 -1.520 6.569 3.091 95 HB2 PHE 12 2HB PHE 12 -2.772 7.927 0.676 96 HB3 PHE 12 3HB PHE 12 -2.221 8.827 2.080 97 HD1 PHE 12 2HD PHE 12 0.191 8.637 2.836 98 HD2 PHE 12 1HD PHE 12 -1.160 7.338 -1.038 99 HE1 PHE 12 2HE PHE 12 2.504 8.850 1.966 100 HE2 PHE 12 1HE PHE 12 1.154 7.589 -1.923 101 HZ PHE 12 HZ PHE 12 2.987 8.341 -0.418 102 H TYR 13 H TYR 13 -3.387 5.089 4.146 103 HA TYR 13 HA TYR 13 -5.240 6.847 5.332 104 HB2 TYR 13 2HB TYR 13 -7.272 6.179 4.646 105 HB3 TYR 13 3HB TYR 13 -6.411 6.331 3.128 106 HD1 TYR 13 HD1 TYR 13 -4.856 3.690 3.211 107 HD2 TYR 13 HD2 TYR 13 -8.954 4.649 4.135 108 HE1 TYR 13 HE1 TYR 13 -5.451 1.393 2.818 109 HE2 TYR 13 HE2 TYR 13 -9.597 2.329 3.714 110 HH TYR 13 HH TYR 13 -8.855 0.185 3.060 Start of MODEL 20 1 H1 ARG 1 H1 ARG 1 -5.079 2.784 11.734 2 H2 ARG 1 H2 ARG 1 -6.472 2.665 10.837 3 H3 ARG 1 H3 ARG 1 -5.515 1.343 11.086 4 HA ARG 1 HA ARG 1 -5.172 2.174 8.863 5 HB2 ARG 1 HB2 ARG 1 -4.303 4.720 10.328 6 HB3 ARG 1 HB3 ARG 1 -4.051 4.358 8.615 7 HG2 ARG 1 HG2 ARG 1 -5.981 5.610 8.500 8 HG3 ARG 1 HG3 ARG 1 -6.608 3.955 8.530 9 HD2 ARG 1 HD2 ARG 1 -6.525 4.730 11.244 10 HD3 ARG 1 HD3 ARG 1 -7.016 6.192 10.385 11 HE ARG 1 HE ARG 1 -8.541 4.143 9.290 12 HH11 ARG 1 HH22 ARG 1 -8.248 5.922 12.321 13 HH12 ARG 1 HH21 ARG 1 -9.857 5.601 12.857 14 HH21 ARG 1 HH11 ARG 1 -10.697 3.630 10.019 15 HH22 ARG 1 HH12 ARG 1 -11.285 4.286 11.498 16 H LYS 2 H LYS 2 -3.417 0.886 8.356 17 HA LYS 2 HA LYS 2 -0.870 1.372 9.419 18 HB2 LYS 2 2HB LYS 2 -2.105 0.119 11.429 19 HB3 LYS 2 3HB LYS 2 -1.808 -1.320 10.470 20 HG2 LYS 2 2HG LYS 2 0.400 -1.335 11.051 21 HG3 LYS 2 3HG LYS 2 0.606 0.335 10.534 22 HD2 LYS 2 2HD LYS 2 -0.598 0.948 12.786 23 HD3 LYS 2 3HD LYS 2 -0.134 -0.687 13.282 24 HE2 LYS 2 2HE LYS 2 1.740 1.473 12.196 25 HE3 LYS 2 3HE LYS 2 1.478 1.155 13.914 26 HZ1 LYS 2 3HZ LYS 2 2.378 -1.046 13.601 27 HZ2 LYS 2 1HZ LYS 2 2.604 -0.778 11.988 28 HZ3 LYS 2 2HZ LYS 2 3.459 0.084 13.097 29 H SER 3 H SER 3 -3.057 -1.153 8.088 30 HA SER 3 HA SER 3 -1.185 -2.560 6.544 31 HB2 SER 3 2HB SER 3 -4.066 -2.296 6.685 32 HB3 SER 3 3HB SER 3 -3.575 -2.162 4.987 33 HG SER 3 HG SER 3 -3.794 -4.316 5.469 34 H ILE 4 H ILE 4 0.079 -2.019 4.933 35 HA ILE 4 HA ILE 4 -0.053 0.653 3.757 36 HB ILE 4 HB ILE 4 2.058 -1.440 3.161 37 HG12 ILE 4 2HG1 ILE 4 3.202 -0.102 5.152 38 HG13 ILE 4 3HG1 ILE 4 1.583 -0.132 5.791 39 HG21 ILE 4 1HG2 ILE 4 1.916 0.993 2.105 40 HG22 ILE 4 2HG2 ILE 4 2.299 1.557 3.722 41 HG23 ILE 4 3HG2 ILE 4 3.447 0.515 2.857 42 HD11 ILE 4 3HD1 ILE 4 2.727 -2.073 6.649 43 HD12 ILE 4 1HD1 ILE 4 1.725 -2.740 5.349 44 HD13 ILE 4 2HD1 ILE 4 3.444 -2.440 5.069 45 H ASN 5 H ASN 5 1.398 -0.740 1.445 46 HA ASN 5 HA ASN 5 -0.931 -1.666 -0.163 47 HB2 ASN 5 2HB ASN 5 -0.337 0.476 -0.925 48 HB3 ASN 5 3HB ASN 5 1.398 0.139 -0.822 49 HD21 ASN 5 1HD2 ASN 5 2.260 -1.486 -2.241 50 HD22 ASN 5 2HD2 ASN 5 1.607 -1.520 -3.858 51 H ILE 6 H ILE 6 -0.318 -3.202 -1.767 52 HA ILE 6 HA ILE 6 1.427 -5.333 -0.887 53 HB ILE 6 HB ILE 6 -0.062 -4.786 -3.485 54 HG12 ILE 6 2HG1 ILE 6 -1.058 -6.669 -1.331 55 HG13 ILE 6 3HG1 ILE 6 -1.466 -4.962 -1.285 56 HG21 ILE 6 1HG2 ILE 6 1.824 -6.731 -3.338 57 HG22 ILE 6 2HG2 ILE 6 0.521 -7.602 -2.557 58 HG23 ILE 6 3HG2 ILE 6 0.293 -6.964 -4.195 59 HD11 ILE 6 3HD1 ILE 6 -2.040 -6.776 -3.654 60 HD12 ILE 6 1HD1 ILE 6 -3.211 -6.222 -2.440 61 HD13 ILE 6 2HD1 ILE 6 -2.442 -5.047 -3.521 62 H GLY 7 H GLY 7 1.776 -4.804 -4.249 63 HA2 GLY 7 2HA GLY 7 4.525 -3.686 -3.863 64 HA3 GLY 7 3HA GLY 7 4.071 -4.854 -5.109 65 HA PRO 8 HA PRO 8 3.298 -1.403 -7.711 66 HB2 PRO 8 2HB PRO 8 1.525 -2.360 -9.560 67 HB3 PRO 8 3HB PRO 8 3.201 -2.962 -9.417 68 HG2 PRO 8 2HG PRO 8 0.683 -4.207 -8.283 69 HG3 PRO 8 3HG PRO 8 2.013 -5.005 -9.180 70 HD2 PRO 8 2HD PRO 8 1.842 -4.989 -6.435 71 HD3 PRO 8 3HD PRO 8 3.410 -5.008 -7.299 72 H GLY 9 H GLY 9 2.372 -0.103 -5.951 73 HA2 GLY 9 2HA GLY 9 -0.021 1.183 -6.582 74 HA3 GLY 9 3HA GLY 9 -0.420 -0.047 -5.370 75 H ARG 10 H ARG 10 -0.916 2.023 -4.108 76 HA ARG 10 HA ARG 10 1.273 2.456 -2.284 77 HB2 ARG 10 2HB ARG 10 1.130 4.907 -2.258 78 HB3 ARG 10 3HB ARG 10 1.722 4.354 -3.826 79 HG2 ARG 10 2HG ARG 10 -0.360 4.830 -4.912 80 HG3 ARG 10 3HG ARG 10 -1.234 4.908 -3.382 81 HD2 ARG 10 2HD ARG 10 0.439 6.914 -2.887 82 HD3 ARG 10 3HD ARG 10 0.496 6.991 -4.659 83 HE ARG 10 HE ARG 10 -2.202 6.740 -3.812 84 HH11 ARG 10 2HH2 ARG 10 0.392 9.125 -3.760 85 HH12 ARG 10 1HH2 ARG 10 -0.644 10.494 -3.562 86 HH21 ARG 10 1HH1 ARG 10 -3.623 8.539 -3.520 87 HH22 ARG 10 2HH1 ARG 10 -2.995 10.141 -3.438 88 H ALA 11 H ALA 11 0.335 3.723 -0.284 89 HA ALA 11 HA ALA 11 -2.593 3.563 -0.159 90 HB1 ALA 11 1HB ALA 11 -1.899 1.340 0.588 91 HB2 ALA 11 2HB ALA 11 -0.658 2.058 1.650 92 HB3 ALA 11 3HB ALA 11 -2.385 2.294 2.008 93 H PHE 12 H PHE 12 -3.383 5.107 1.286 94 HA PHE 12 HA PHE 12 -1.660 6.414 3.237 95 HB2 PHE 12 2HB PHE 12 -2.569 7.749 0.673 96 HB3 PHE 12 3HB PHE 12 -2.309 8.704 2.123 97 HD1 PHE 12 2HD PHE 12 -0.091 8.516 3.362 98 HD2 PHE 12 1HD PHE 12 -0.642 7.314 -0.728 99 HE1 PHE 12 2HE PHE 12 2.334 8.854 2.949 100 HE2 PHE 12 1HE PHE 12 1.800 7.693 -1.156 101 HZ PHE 12 HZ PHE 12 3.272 8.463 0.681 102 H TYR 13 H TYR 13 -3.715 4.976 4.081 103 HA TYR 13 HA TYR 13 -5.621 6.821 5.025 104 HB2 TYR 13 2HB TYR 13 -7.569 6.321 4.035 105 HB3 TYR 13 3HB TYR 13 -6.494 6.403 2.654 106 HD1 TYR 13 HD2 TYR 13 -5.160 3.753 2.696 107 HD2 TYR 13 HD1 TYR 13 -9.242 4.814 3.564 108 HE1 TYR 13 HE2 TYR 13 -5.830 1.477 2.214 109 HE2 TYR 13 HE1 TYR 13 -9.956 2.536 3.052 110 HH TYR 13 HH TYR 13 -9.274 0.392 2.337 Start of MODEL 21 1 H1 ARG 1 H1 ARG 1 -1.359 4.925 7.665 2 H2 ARG 1 H2 ARG 1 -2.211 6.111 8.449 3 H3 ARG 1 H3 ARG 1 -1.125 5.155 9.264 4 HA ARG 1 HA ARG 1 -3.351 4.446 9.762 5 HB2 ARG 1 HB2 ARG 1 -3.487 4.571 6.784 6 HB3 ARG 1 HB3 ARG 1 -4.277 3.182 7.510 7 HG2 ARG 1 HG2 ARG 1 -4.895 5.739 8.909 8 HG3 ARG 1 HG3 ARG 1 -5.401 5.700 7.218 9 HD2 ARG 1 HD2 ARG 1 -6.460 3.453 7.655 10 HD3 ARG 1 HD3 ARG 1 -6.146 3.688 9.383 11 HE ARG 1 HE ARG 1 -7.464 5.976 8.666 12 HH11 ARG 1 HH22 ARG 1 -8.183 2.642 7.867 13 HH12 ARG 1 HH21 ARG 1 -9.900 2.787 7.958 14 HH21 ARG 1 HH11 ARG 1 -9.768 6.276 8.631 15 HH22 ARG 1 HH12 ARG 1 -10.810 4.938 8.318 16 H LYS 2 H LYS 2 -3.980 1.928 9.442 17 HA LYS 2 HA LYS 2 -1.441 0.433 9.764 18 HB2 LYS 2 2HB LYS 2 -4.373 -0.029 10.418 19 HB3 LYS 2 3HB LYS 2 -3.309 -1.420 10.254 20 HG2 LYS 2 2HG LYS 2 -2.370 0.859 11.990 21 HG3 LYS 2 3HG LYS 2 -3.681 -0.145 12.599 22 HD2 LYS 2 2HD LYS 2 -1.483 -1.798 11.526 23 HD3 LYS 2 3HD LYS 2 -0.939 -0.688 12.795 24 HE2 LYS 2 2HE LYS 2 -2.895 -1.448 14.208 25 HE3 LYS 2 3HE LYS 2 -3.250 -2.674 12.982 26 HZ1 LYS 2 3HZ LYS 2 -0.750 -2.457 14.546 27 HZ2 LYS 2 1HZ LYS 2 -1.937 -3.570 14.773 28 HZ3 LYS 2 2HZ LYS 2 -1.044 -3.598 13.393 29 H SER 3 H SER 3 -1.047 -1.377 8.467 30 HA SER 3 HA SER 3 -0.811 -2.520 6.582 31 HB2 SER 3 2HB SER 3 -3.704 -1.801 6.005 32 HB3 SER 3 3HB SER 3 -2.708 -2.925 5.064 33 HG SER 3 HG SER 3 -3.841 -4.052 6.655 34 H ILE 4 H ILE 4 0.417 -2.048 4.940 35 HA ILE 4 HA ILE 4 0.354 0.653 3.811 36 HB ILE 4 HB ILE 4 2.390 -1.474 3.126 37 HG12 ILE 4 2HG1 ILE 4 3.627 -0.241 5.110 38 HG13 ILE 4 3HG1 ILE 4 2.025 -0.191 5.797 39 HG21 ILE 4 1HG2 ILE 4 2.760 1.490 3.767 40 HG22 ILE 4 2HG2 ILE 4 3.798 0.441 2.779 41 HG23 ILE 4 3HG2 ILE 4 2.237 1.014 2.161 42 HD11 ILE 4 3HD1 ILE 4 2.081 -2.827 5.179 43 HD12 ILE 4 1HD1 ILE 4 3.821 -2.540 5.127 44 HD13 ILE 4 2HD1 ILE 4 2.922 -2.224 6.622 45 H ASN 5 H ASN 5 1.695 -0.695 1.440 46 HA ASN 5 HA ASN 5 -0.722 -1.467 -0.130 47 HB2 ASN 5 2HB ASN 5 0.044 0.621 -0.868 48 HB3 ASN 5 3HB ASN 5 1.743 0.141 -0.791 49 HD21 ASN 5 1HD2 ASN 5 2.463 -1.495 -2.234 50 HD22 ASN 5 2HD2 ASN 5 1.816 -1.447 -3.856 51 H ILE 6 H ILE 6 -0.294 -3.018 -1.777 52 HA ILE 6 HA ILE 6 1.276 -5.297 -0.953 53 HB ILE 6 HB ILE 6 -0.268 -4.635 -3.499 54 HG12 ILE 6 2HG1 ILE 6 -1.234 -6.467 -1.297 55 HG13 ILE 6 3HG1 ILE 6 -1.548 -4.738 -1.226 56 HG21 ILE 6 1HG2 ILE 6 1.297 -7.042 -2.672 57 HG22 ILE 6 2HG2 ILE 6 -0.322 -7.390 -3.279 58 HG23 ILE 6 3HG2 ILE 6 0.809 -6.514 -4.298 59 HD11 ILE 6 3HD1 ILE 6 -3.439 -5.832 -2.269 60 HD12 ILE 6 1HD1 ILE 6 -2.626 -4.778 -3.439 61 HD13 ILE 6 2HD1 ILE 6 -2.399 -6.538 -3.522 62 H GLY 7 H GLY 7 1.551 -4.649 -4.317 63 HA2 GLY 7 2HA GLY 7 4.406 -3.799 -3.993 64 HA3 GLY 7 3HA GLY 7 3.860 -4.941 -5.226 65 HA PRO 8 HA PRO 8 3.233 -1.428 -7.805 66 HB2 PRO 8 2HB PRO 8 1.400 -2.302 -9.638 67 HB3 PRO 8 3HB PRO 8 3.052 -2.978 -9.518 68 HG2 PRO 8 2HG PRO 8 0.500 -4.111 -8.334 69 HG3 PRO 8 3HG PRO 8 1.759 -4.965 -9.283 70 HD2 PRO 8 2HD PRO 8 1.695 -4.991 -6.541 71 HD3 PRO 8 3HD PRO 8 3.234 -5.019 -7.454 72 H GLY 9 H GLY 9 2.371 -0.066 -6.054 73 HA2 GLY 9 2HA GLY 9 -0.001 1.265 -6.673 74 HA3 GLY 9 3HA GLY 9 -0.419 0.057 -5.445 75 H ARG 10 H ARG 10 -0.887 2.037 -4.137 76 HA ARG 10 HA ARG 10 1.295 2.472 -2.332 77 HB2 ARG 10 2HB ARG 10 1.027 4.958 -2.234 78 HB3 ARG 10 3HB ARG 10 1.793 4.409 -3.727 79 HG2 ARG 10 2HG ARG 10 -0.123 4.860 -5.038 80 HG3 ARG 10 3HG ARG 10 -1.211 4.861 -3.646 81 HD2 ARG 10 2HD ARG 10 -0.890 7.148 -4.417 82 HD3 ARG 10 3HD ARG 10 -0.251 6.926 -2.794 83 HE ARG 10 HE ARG 10 1.856 7.383 -3.514 84 HH11 ARG 10 2HH2 ARG 10 -0.152 6.762 -6.347 85 HH12 ARG 10 1HH2 ARG 10 0.998 7.341 -7.499 86 HH21 ARG 10 1HH1 ARG 10 3.427 8.167 -5.030 87 HH22 ARG 10 2HH1 ARG 10 3.088 8.154 -6.720 88 H ALA 11 H ALA 11 0.379 3.556 -0.269 89 HA ALA 11 HA ALA 11 -2.557 3.416 -0.126 90 HB1 ALA 11 1HB ALA 11 -2.357 2.011 1.926 91 HB2 ALA 11 2HB ALA 11 -1.851 1.140 0.457 92 HB3 ALA 11 3HB ALA 11 -0.625 1.795 1.577 93 H PHE 12 H PHE 12 -3.299 4.905 1.299 94 HA PHE 12 HA PHE 12 -1.703 6.049 3.442 95 HB2 PHE 12 2HB PHE 12 -2.274 7.587 0.879 96 HB3 PHE 12 3HB PHE 12 -2.100 8.424 2.410 97 HD1 PHE 12 2HD PHE 12 -0.013 8.002 3.835 98 HD2 PHE 12 1HD PHE 12 -0.267 7.154 -0.374 99 HE1 PHE 12 2HE PHE 12 2.456 8.185 3.658 100 HE2 PHE 12 1HE PHE 12 2.215 7.360 -0.558 101 HZ PHE 12 HZ PHE 12 3.569 7.878 1.459 102 H TYR 13 H TYR 13 -4.098 4.571 3.641 103 HA TYR 13 HA TYR 13 -5.970 6.524 4.571 104 HB2 TYR 13 2HB TYR 13 -7.711 6.298 3.192 105 HB3 TYR 13 3HB TYR 13 -6.401 6.300 2.024 106 HD1 TYR 13 HD2 TYR 13 -5.365 3.587 2.034 107 HD2 TYR 13 HD1 TYR 13 -9.430 4.915 2.534 108 HE1 TYR 13 HE2 TYR 13 -6.130 1.385 1.394 109 HE2 TYR 13 HE1 TYR 13 -10.240 2.693 1.858 110 HH TYR 13 HH TYR 13 -8.020 -0.015 1.066