NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628404 | 6axd | 30340 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H ILE 40 H ILE 40 1.807 0.001 0.855 2 HA ILE 40 HA ILE 40 1.719 0.800 -1.863 3 HB ILE 40 HB ILE 40 4.068 0.446 -1.928 4 HG12 ILE 40 1HG1 ILE 40 4.699 -0.718 0.578 5 HG13 ILE 40 2HG1 ILE 40 3.461 -1.730 -0.159 6 HG21 ILE 40 1HG2 ILE 40 2.849 1.999 -0.011 7 HG22 ILE 40 2HG2 ILE 40 4.087 1.134 0.898 8 HG23 ILE 40 3HG2 ILE 40 4.539 2.100 -0.506 9 HD11 ILE 40 1HD1 ILE 40 5.088 -1.401 -2.262 10 HD12 ILE 40 2HD1 ILE 40 6.258 -1.278 -0.948 11 HD13 ILE 40 3HD1 ILE 40 5.248 -2.715 -1.097 12 H ALA 41 H ALA 41 3.438 -0.856 -3.209 13 HA ALA 41 HA ALA 41 3.543 -2.743 -4.480 14 HB1 ALA 41 1HB ALA 41 3.201 -4.821 -3.478 15 HB2 ALA 41 2HB ALA 41 3.623 -3.766 -2.128 16 HB3 ALA 41 3HB ALA 41 1.938 -4.205 -2.411 17 H LEU 42 H LEU 42 0.999 -0.939 -4.171 18 HA LEU 42 HA LEU 42 -0.905 -2.721 -5.518 19 HB2 LEU 42 1HB LEU 42 -1.170 -0.173 -3.987 20 HB3 LEU 42 2HB LEU 42 -2.399 -0.601 -5.175 21 HG LEU 42 HG LEU 42 -1.624 -2.313 -2.815 22 HD11 LEU 42 1HD1 LEU 42 -3.377 -1.452 -1.612 23 HD12 LEU 42 2HD1 LEU 42 -4.227 -0.881 -3.048 24 HD13 LEU 42 3HD1 LEU 42 -2.813 -0.010 -2.456 25 HD21 LEU 42 1HD2 LEU 42 -3.901 -2.509 -4.783 26 HD22 LEU 42 2HD2 LEU 42 -3.671 -3.538 -3.369 27 HD23 LEU 42 3HD2 LEU 42 -2.506 -3.585 -4.693 28 HA PRO 43 HA PRO 43 -0.426 -0.815 -9.440 29 HB2 PRO 43 1HB PRO 43 -2.980 -0.724 -10.356 30 HB3 PRO 43 2HB PRO 43 -2.062 -2.228 -10.219 31 HG2 PRO 43 1HG PRO 43 -4.115 -1.086 -8.364 32 HG3 PRO 43 2HG PRO 43 -3.910 -2.760 -8.911 33 HD2 PRO 43 1HD PRO 43 -3.054 -1.904 -6.489 34 HD3 PRO 43 2HD PRO 43 -2.221 -3.180 -7.400 35 H ALA 44 H ALA 44 -2.095 0.745 -6.951 36 HA ALA 44 HA ALA 44 -3.207 2.985 -8.160 37 HB1 ALA 44 1HB ALA 44 -2.118 2.399 -5.459 38 HB2 ALA 44 2HB ALA 44 -2.444 4.081 -5.877 39 HB3 ALA 44 3HB ALA 44 -3.741 2.889 -5.944 40 H PHE 45 H PHE 45 0.119 2.158 -7.635 41 HA PHE 45 HA PHE 45 1.249 4.737 -7.813 42 HB2 PHE 45 1HB PHE 45 2.333 1.978 -8.346 43 HB3 PHE 45 2HB PHE 45 3.320 3.419 -8.567 44 HD1 PHE 45 HD1 PHE 45 4.560 4.205 -6.795 45 HD2 PHE 45 HD2 PHE 45 1.153 1.775 -6.021 46 HE1 PHE 45 HE1 PHE 45 5.119 4.192 -4.399 47 HE2 PHE 45 HE2 PHE 45 1.706 1.758 -3.624 48 HZ PHE 45 HZ PHE 45 3.690 2.968 -2.810 49 H SER 46 H SER 46 -0.295 2.812 -10.126 50 HA SER 46 HA SER 46 1.042 3.275 -12.486 51 HB2 SER 46 1HB SER 46 -0.784 1.893 -12.778 52 HB3 SER 46 2HB SER 46 -1.839 2.902 -11.788 53 HG SER 46 HG SER 46 -1.397 2.963 -14.473 54 H GLN 47 H GLN 47 -1.875 5.152 -11.734 55 HA GLN 47 HA GLN 47 -0.742 7.694 -11.745 56 HB2 GLN 47 1HB GLN 47 -0.986 6.508 -14.377 57 HB3 GLN 47 2HB GLN 47 -1.947 7.976 -14.250 58 HG2 GLN 47 1HG GLN 47 0.780 8.159 -13.172 59 HG3 GLN 47 2HG GLN 47 0.663 7.917 -14.914 60 HE21 GLN 47 1HE2 GLN 47 -1.120 11.268 -13.370 61 HE22 GLN 47 2HE2 GLN 47 -1.210 9.763 -12.528 62 H VAL 48 H VAL 48 -3.504 6.504 -13.648 63 HA VAL 48 HA VAL 48 -5.751 6.794 -13.422 64 HB VAL 48 HB VAL 48 -5.020 7.271 -10.532 65 HG11 VAL 48 1HG1 VAL 48 -7.065 8.247 -10.491 66 HG12 VAL 48 2HG1 VAL 48 -7.612 7.419 -11.950 67 HG13 VAL 48 3HG1 VAL 48 -7.595 6.568 -10.405 68 HG21 VAL 48 1HG2 VAL 48 -6.027 4.989 -10.272 69 HG22 VAL 48 2HG2 VAL 48 -6.061 4.873 -12.032 70 HG23 VAL 48 3HG2 VAL 48 -4.521 5.032 -11.188 71 H ASP 49 H ASP 49 -4.826 9.128 -10.929 72 HA ASP 49 HA ASP 49 -5.036 11.400 -12.649 73 HB2 ASP 49 1HB ASP 49 -7.462 10.374 -11.581 74 HB3 ASP 49 2HB ASP 49 -7.104 11.875 -10.732 75 HA PRO 50 HA PRO 50 -2.699 13.187 -9.391 76 HB2 PRO 50 1HB PRO 50 -3.225 15.822 -9.779 77 HB3 PRO 50 2HB PRO 50 -2.189 14.880 -10.858 78 HG2 PRO 50 1HG PRO 50 -5.066 15.642 -11.183 79 HG3 PRO 50 2HG PRO 50 -3.761 15.658 -12.384 80 HD2 PRO 50 1HD PRO 50 -5.594 13.669 -12.251 81 HD3 PRO 50 2HD PRO 50 -3.920 13.392 -12.773 82 H GLU 51 H GLU 51 -5.974 14.553 -9.726 83 HA GLU 51 HA GLU 51 -6.249 15.688 -7.226 84 HB2 GLU 51 1HB GLU 51 -8.153 14.538 -9.205 85 HB3 GLU 51 2HB GLU 51 -8.762 14.883 -7.593 86 HG2 GLU 51 1HG GLU 51 -7.249 17.119 -8.502 87 HG3 GLU 51 2HG GLU 51 -8.409 16.662 -9.748 88 H VAL 52 H VAL 52 -6.308 12.333 -8.131 89 HA VAL 52 HA VAL 52 -7.554 11.328 -5.784 90 HB VAL 52 HB VAL 52 -5.588 9.799 -7.476 91 HG11 VAL 52 1HG1 VAL 52 -6.286 8.617 -5.521 92 HG12 VAL 52 2HG1 VAL 52 -7.979 9.019 -5.817 93 HG13 VAL 52 3HG1 VAL 52 -7.130 7.918 -6.902 94 HG21 VAL 52 1HG2 VAL 52 -7.655 9.129 -8.798 95 HG22 VAL 52 2HG2 VAL 52 -8.439 10.537 -8.081 96 HG23 VAL 52 3HG2 VAL 52 -7.011 10.744 -9.096 97 H PHE 53 H PHE 53 -4.154 11.651 -6.768 98 HA PHE 53 HA PHE 53 -3.054 10.543 -4.419 99 HB2 PHE 53 1HB PHE 53 -2.008 11.222 -6.793 100 HB3 PHE 53 2HB PHE 53 -1.525 12.640 -5.868 101 HD1 PHE 53 HD1 PHE 53 -0.522 9.488 -6.896 102 HD2 PHE 53 HD2 PHE 53 -0.500 12.017 -3.472 103 HE1 PHE 53 HE1 PHE 53 1.391 8.235 -5.987 104 HE2 PHE 53 HE2 PHE 53 1.413 10.768 -2.558 105 HZ PHE 53 HZ PHE 53 2.361 8.875 -3.816 106 H ALA 54 H ALA 54 -3.776 13.880 -5.359 107 HA ALA 54 HA ALA 54 -2.754 15.011 -2.937 108 HB1 ALA 54 1HB ALA 54 -2.914 16.212 -5.132 109 HB2 ALA 54 2HB ALA 54 -4.658 16.304 -4.878 110 HB3 ALA 54 3HB ALA 54 -3.559 17.098 -3.750 111 H ALA 55 H ALA 55 -5.672 13.479 -3.821 112 HA ALA 55 HA ALA 55 -7.476 14.796 -2.088 113 HB1 ALA 55 1HB ALA 55 -8.790 13.555 -3.393 114 HB2 ALA 55 2HB ALA 55 -7.487 12.430 -3.777 115 HB3 ALA 55 3HB ALA 55 -8.427 12.218 -2.300 116 H LEU 56 H LEU 56 -5.321 12.033 -1.661 117 HA LEU 56 HA LEU 56 -6.267 11.482 1.003 118 HB2 LEU 56 1HB LEU 56 -4.116 10.398 -0.761 119 HB3 LEU 56 2HB LEU 56 -4.088 10.039 0.964 120 HG LEU 56 HG LEU 56 -6.624 9.499 -0.466 121 HD11 LEU 56 1HD1 LEU 56 -4.048 8.277 -1.202 122 HD12 LEU 56 2HD1 LEU 56 -5.551 8.405 -2.116 123 HD13 LEU 56 3HD1 LEU 56 -5.370 7.152 -0.888 124 HD21 LEU 56 1HD2 LEU 56 -6.763 8.844 1.721 125 HD22 LEU 56 2HD2 LEU 56 -5.054 8.419 1.820 126 HD23 LEU 56 3HD2 LEU 56 -6.183 7.348 0.989 127 HA PRO 57 HA PRO 57 -3.605 14.042 3.371 128 HB2 PRO 57 1HB PRO 57 -2.889 12.415 5.423 129 HB3 PRO 57 2HB PRO 57 -4.513 13.090 5.254 130 HG2 PRO 57 1HG PRO 57 -3.509 10.367 4.522 131 HG3 PRO 57 2HG PRO 57 -5.022 10.822 5.326 132 HD2 PRO 57 1HD PRO 57 -4.899 10.213 2.691 133 HD3 PRO 57 2HD PRO 57 -6.049 11.397 3.344 134 H ALA 58 H ALA 58 -1.509 14.658 3.423 135 HA ALA 58 HA ALA 58 0.436 13.467 1.882 136 HB1 ALA 58 1HB ALA 58 0.268 15.795 3.233 137 HB2 ALA 58 2HB ALA 58 1.453 14.939 4.220 138 HB3 ALA 58 3HB ALA 58 1.753 15.187 2.500 139 H GLU 59 H GLU 59 -0.229 13.003 5.317 140 HA GLU 59 HA GLU 59 2.013 11.578 6.080 141 HB2 GLU 59 1HB GLU 59 0.438 12.220 7.746 142 HB3 GLU 59 2HB GLU 59 -0.862 11.339 6.954 143 HG2 GLU 59 1HG GLU 59 -0.106 10.180 8.944 144 HG3 GLU 59 2HG GLU 59 0.218 9.228 7.497 145 H LEU 60 H LEU 60 -0.849 10.466 4.356 146 HA LEU 60 HA LEU 60 0.095 7.720 4.334 147 HB2 LEU 60 1HB LEU 60 -2.199 7.761 4.532 148 HB3 LEU 60 2HB LEU 60 -2.372 9.134 3.440 149 HG LEU 60 HG LEU 60 -1.442 6.544 2.306 150 HD11 LEU 60 1HD1 LEU 60 -3.256 5.774 3.652 151 HD12 LEU 60 2HD1 LEU 60 -3.827 5.885 1.988 152 HD13 LEU 60 3HD1 LEU 60 -4.271 7.128 3.157 153 HD21 LEU 60 1HD2 LEU 60 -3.457 7.787 0.791 154 HD22 LEU 60 2HD2 LEU 60 -1.726 7.734 0.455 155 HD23 LEU 60 3HD2 LEU 60 -2.405 9.076 1.377 156 H GLN 61 H GLN 61 -0.296 10.420 2.097 157 HA GLN 61 HA GLN 61 0.367 9.053 -0.267 158 HB2 GLN 61 1HB GLN 61 -0.035 11.046 -1.193 159 HB3 GLN 61 2HB GLN 61 -0.329 11.660 0.428 160 HG2 GLN 61 1HG GLN 61 1.898 12.449 0.627 161 HG3 GLN 61 2HG GLN 61 2.394 11.605 -0.839 162 HE21 GLN 61 1HE2 GLN 61 -0.196 14.679 -1.526 163 HE22 GLN 61 2HE2 GLN 61 -0.561 13.445 -0.374 164 H ARG 62 H ARG 62 2.314 10.308 2.318 165 HA ARG 62 HA ARG 62 4.783 10.198 0.827 166 HB2 ARG 62 1HB ARG 62 5.801 11.118 2.689 167 HB3 ARG 62 2HB ARG 62 4.160 11.729 2.850 168 HG2 ARG 62 1HG ARG 62 3.749 9.689 4.341 169 HG3 ARG 62 2HG ARG 62 5.507 9.546 4.394 170 HD2 ARG 62 1HD ARG 62 5.637 11.870 5.218 171 HD3 ARG 62 2HD ARG 62 3.876 11.941 5.230 172 HE ARG 62 HE ARG 62 4.361 9.806 6.778 173 HH11 ARG 62 1HH1 ARG 62 5.686 13.025 6.768 174 HH12 ARG 62 2HH1 ARG 62 5.984 13.049 8.474 175 HH21 ARG 62 1HH2 ARG 62 4.748 9.825 9.026 176 HH22 ARG 62 2HH2 ARG 62 5.450 11.227 9.758 177 H GLU 63 H GLU 63 2.916 8.088 2.840 178 HA GLU 63 HA GLU 63 5.020 6.289 3.523 179 HB2 GLU 63 1HB GLU 63 3.063 6.313 4.901 180 HB3 GLU 63 2HB GLU 63 2.016 6.005 3.523 181 HG2 GLU 63 1HG GLU 63 2.438 3.786 3.517 182 HG3 GLU 63 2HG GLU 63 4.098 3.987 4.074 183 H LEU 64 H LEU 64 2.885 6.649 0.799 184 HA LEU 64 HA LEU 64 3.482 4.031 -0.277 185 HB2 LEU 64 1HB LEU 64 1.935 4.489 -1.934 186 HB3 LEU 64 2HB LEU 64 1.303 5.369 -0.544 187 HG LEU 64 HG LEU 64 2.722 7.331 -1.700 188 HD11 LEU 64 1HD1 LEU 64 1.841 6.890 -4.222 189 HD12 LEU 64 2HD1 LEU 64 2.349 5.268 -3.753 190 HD13 LEU 64 3HD1 LEU 64 3.495 6.606 -3.678 191 HD21 LEU 64 1HD2 LEU 64 0.123 6.852 -1.190 192 HD22 LEU 64 2HD2 LEU 64 0.090 6.886 -2.954 193 HD23 LEU 64 3HD2 LEU 64 0.704 8.275 -2.055 194 H LYS 65 H LYS 65 4.550 7.333 -0.696 195 HA LYS 65 HA LYS 65 6.094 6.747 -3.065 196 HB2 LYS 65 1HB LYS 65 6.077 9.197 -1.292 197 HB3 LYS 65 2HB LYS 65 6.880 9.072 -2.852 198 HG2 LYS 65 1HG LYS 65 4.894 9.095 -4.027 199 HG3 LYS 65 2HG LYS 65 3.947 8.551 -2.639 200 HD2 LYS 65 1HD LYS 65 3.385 10.693 -2.353 201 HD3 LYS 65 2HD LYS 65 5.038 10.946 -1.790 202 HE2 LYS 65 1HE LYS 65 5.750 11.592 -3.986 203 HE3 LYS 65 2HE LYS 65 4.191 11.144 -4.676 204 HZ1 LYS 65 1HZ LYS 65 3.742 13.308 -4.419 205 HZ2 LYS 65 2HZ LYS 65 4.964 13.550 -3.275 206 HZ3 LYS 65 3HZ LYS 65 3.471 12.915 -2.796 207 H ALA 66 H ALA 66 6.767 7.441 0.350 208 HA ALA 66 HA ALA 66 9.575 7.286 0.167 209 HB1 ALA 66 1HB ALA 66 7.875 6.677 2.580 210 HB2 ALA 66 2HB ALA 66 9.573 7.155 2.567 211 HB3 ALA 66 3HB ALA 66 8.331 8.299 2.058 212 H ALA 67 H ALA 67 7.122 4.853 0.971 213 HA ALA 67 HA ALA 67 8.752 2.740 1.685 214 HB1 ALA 67 1HB ALA 67 6.825 1.366 0.510 215 HB2 ALA 67 2HB ALA 67 6.549 2.245 2.014 216 HB3 ALA 67 3HB ALA 67 6.045 2.948 0.477 217 H TYR 68 H TYR 68 7.816 3.820 -1.550 218 HA TYR 68 HA TYR 68 9.033 1.665 -2.939 219 HB2 TYR 68 1HB TYR 68 7.765 4.229 -3.633 220 HB3 TYR 68 2HB TYR 68 9.009 3.702 -4.761 221 HD1 TYR 68 HD1 TYR 68 6.622 1.616 -2.813 222 HD2 TYR 68 HD2 TYR 68 7.795 3.041 -6.647 223 HE1 TYR 68 HE1 TYR 68 5.010 0.088 -3.868 224 HE2 TYR 68 HE2 TYR 68 6.185 1.518 -7.712 225 HH TYR 68 HH TYR 68 4.673 -0.073 -7.402 226 H ASP 69 H ASP 69 10.228 4.604 -1.570 227 HA ASP 69 HA ASP 69 12.691 4.573 -3.094 228 HB2 ASP 69 1HB ASP 69 11.307 6.446 -1.373 229 HB3 ASP 69 2HB ASP 69 13.004 6.311 -0.921 230 H GLN 70 H GLN 70 11.576 3.715 0.131 231 HA GLN 70 HA GLN 70 13.991 3.336 1.427 232 HB2 GLN 70 1HB GLN 70 11.403 1.803 1.681 233 HB3 GLN 70 2HB GLN 70 12.759 1.611 2.784 234 HG2 GLN 70 1HG GLN 70 11.006 4.005 2.377 235 HG3 GLN 70 2HG GLN 70 11.296 3.086 3.853 236 HE21 GLN 70 1HE2 GLN 70 13.620 6.208 2.867 237 HE22 GLN 70 2HE2 GLN 70 12.255 5.713 1.932 238 H ARG 71 H ARG 71 12.141 0.953 -0.466 239 HA ARG 71 HA ARG 71 14.084 -1.099 -0.226 240 HB2 ARG 71 1HB ARG 71 11.960 -0.775 -2.353 241 HB3 ARG 71 2HB ARG 71 12.802 -2.261 -1.936 242 HG2 ARG 71 1HG ARG 71 10.897 -0.731 -0.177 243 HG3 ARG 71 2HG ARG 71 10.583 -2.265 -0.991 244 HD2 ARG 71 1HD ARG 71 12.545 -3.198 0.310 245 HD3 ARG 71 2HD ARG 71 12.502 -1.713 1.260 246 HE ARG 71 HE ARG 71 9.938 -2.728 1.313 247 HH11 ARG 71 1HH1 ARG 71 13.111 -3.781 2.284 248 HH12 ARG 71 2HH1 ARG 71 12.529 -4.759 3.591 249 HH21 ARG 71 1HH2 ARG 71 9.160 -4.011 3.030 250 HH22 ARG 71 2HH2 ARG 71 10.281 -4.890 4.013 251 H GLN 72 H GLN 72 13.850 1.683 -2.211 252 HA GLN 72 HA GLN 72 15.535 0.680 -4.326 253 HB2 GLN 72 1HB GLN 72 13.730 2.736 -4.150 254 HB3 GLN 72 2HB GLN 72 15.264 3.592 -4.074 255 HG2 GLN 72 1HG GLN 72 15.538 1.725 -6.139 256 HG3 GLN 72 2HG GLN 72 13.933 2.429 -6.330 257 HE21 GLN 72 1HE2 GLN 72 17.283 4.682 -6.885 258 HE22 GLN 72 2HE2 GLN 72 17.355 3.157 -6.077 Start of MODEL 2 1 H ILE 40 H ILE 40 2.846 -1.304 -3.517 2 HA ILE 40 HA ILE 40 4.014 -2.532 -1.135 3 HB ILE 40 HB ILE 40 4.957 -0.351 -0.646 4 HG12 ILE 40 1HG1 ILE 40 4.586 1.316 -2.735 5 HG13 ILE 40 2HG1 ILE 40 3.023 0.506 -2.724 6 HG21 ILE 40 1HG2 ILE 40 6.203 -1.782 -2.150 7 HG22 ILE 40 2HG2 ILE 40 5.313 -1.146 -3.532 8 HG23 ILE 40 3HG2 ILE 40 6.401 -0.095 -2.626 9 HD11 ILE 40 1HD1 ILE 40 3.187 1.082 -0.139 10 HD12 ILE 40 2HD1 ILE 40 4.208 2.375 -0.768 11 HD13 ILE 40 3HD1 ILE 40 2.543 2.214 -1.328 12 H ALA 41 H ALA 41 1.272 -0.676 -2.156 13 HA ALA 41 HA ALA 41 -0.171 -1.150 0.206 14 HB1 ALA 41 1HB ALA 41 1.022 1.607 -0.021 15 HB2 ALA 41 2HB ALA 41 -0.321 1.194 1.046 16 HB3 ALA 41 3HB ALA 41 1.256 0.440 1.280 17 H LEU 42 H LEU 42 0.302 0.890 -2.618 18 HA LEU 42 HA LEU 42 -2.603 1.234 -2.864 19 HB2 LEU 42 1HB LEU 42 -0.244 2.693 -3.985 20 HB3 LEU 42 2HB LEU 42 -1.818 2.811 -4.770 21 HG LEU 42 HG LEU 42 -1.193 3.625 -1.931 22 HD11 LEU 42 1HD1 LEU 42 -1.773 5.286 -4.379 23 HD12 LEU 42 2HD1 LEU 42 -0.206 5.121 -3.587 24 HD13 LEU 42 3HD1 LEU 42 -1.544 5.897 -2.740 25 HD21 LEU 42 1HD2 LEU 42 -3.458 2.851 -2.067 26 HD22 LEU 42 2HD2 LEU 42 -3.732 3.763 -3.551 27 HD23 LEU 42 3HD2 LEU 42 -3.475 4.615 -2.027 28 HA PRO 43 HA PRO 43 -2.956 -1.541 -6.244 29 HB2 PRO 43 1HB PRO 43 -4.771 -0.279 -7.820 30 HB3 PRO 43 2HB PRO 43 -5.199 -1.043 -6.284 31 HG2 PRO 43 1HG PRO 43 -4.680 1.844 -6.885 32 HG3 PRO 43 2HG PRO 43 -5.954 1.120 -5.886 33 HD2 PRO 43 1HD PRO 43 -3.721 2.227 -4.825 34 HD3 PRO 43 2HD PRO 43 -4.553 0.849 -4.075 35 H ALA 44 H ALA 44 -2.161 1.796 -6.935 36 HA ALA 44 HA ALA 44 -0.146 1.166 -8.775 37 HB1 ALA 44 1HB ALA 44 -2.820 1.798 -9.967 38 HB2 ALA 44 2HB ALA 44 -1.328 2.215 -10.812 39 HB3 ALA 44 3HB ALA 44 -1.672 0.533 -10.408 40 H PHE 45 H PHE 45 -0.298 2.829 -6.595 41 HA PHE 45 HA PHE 45 0.099 4.947 -5.852 42 HB2 PHE 45 1HB PHE 45 1.451 4.741 -8.488 43 HB3 PHE 45 2HB PHE 45 1.303 6.354 -7.797 44 HD1 PHE 45 HD1 PHE 45 3.502 6.858 -7.209 45 HD2 PHE 45 HD2 PHE 45 1.798 3.148 -6.002 46 HE1 PHE 45 HE1 PHE 45 5.461 6.425 -5.784 47 HE2 PHE 45 HE2 PHE 45 3.754 2.711 -4.575 48 HZ PHE 45 HZ PHE 45 5.588 4.350 -4.463 49 H SER 46 H SER 46 -2.462 4.402 -7.275 50 HA SER 46 HA SER 46 -4.314 5.514 -7.995 51 HB2 SER 46 1HB SER 46 -3.713 6.754 -5.831 52 HB3 SER 46 2HB SER 46 -3.068 8.021 -6.874 53 HG SER 46 HG SER 46 -5.173 8.096 -7.862 54 H GLN 47 H GLN 47 -2.323 5.201 -9.922 55 HA GLN 47 HA GLN 47 -1.625 7.540 -11.302 56 HB2 GLN 47 1HB GLN 47 -1.983 4.691 -12.218 57 HB3 GLN 47 2HB GLN 47 -1.433 5.967 -13.296 58 HG2 GLN 47 1HG GLN 47 0.068 5.875 -10.811 59 HG3 GLN 47 2HG GLN 47 0.152 4.368 -11.721 60 HE21 GLN 47 1HE2 GLN 47 1.824 7.785 -13.198 61 HE22 GLN 47 2HE2 GLN 47 0.637 7.846 -11.945 62 H VAL 48 H VAL 48 -4.632 5.983 -10.954 63 HA VAL 48 HA VAL 48 -5.971 6.394 -13.309 64 HB VAL 48 HB VAL 48 -7.078 5.321 -11.467 65 HG11 VAL 48 1HG1 VAL 48 -7.183 7.981 -10.058 66 HG12 VAL 48 2HG1 VAL 48 -7.709 6.413 -9.443 67 HG13 VAL 48 3HG1 VAL 48 -5.993 6.729 -9.703 68 HG21 VAL 48 1HG2 VAL 48 -8.625 7.858 -11.883 69 HG22 VAL 48 2HG2 VAL 48 -8.385 6.698 -13.189 70 HG23 VAL 48 3HG2 VAL 48 -9.229 6.209 -11.720 71 H ASP 49 H ASP 49 -5.337 8.769 -10.758 72 HA ASP 49 HA ASP 49 -5.407 10.929 -12.634 73 HB2 ASP 49 1HB ASP 49 -7.863 10.221 -11.432 74 HB3 ASP 49 2HB ASP 49 -7.322 11.693 -10.630 75 HA PRO 50 HA PRO 50 -2.708 12.644 -9.622 76 HB2 PRO 50 1HB PRO 50 -2.896 15.277 -10.256 77 HB3 PRO 50 2HB PRO 50 -2.033 14.107 -11.260 78 HG2 PRO 50 1HG PRO 50 -4.794 15.215 -11.592 79 HG3 PRO 50 2HG PRO 50 -3.543 14.942 -12.819 80 HD2 PRO 50 1HD PRO 50 -5.615 13.239 -12.449 81 HD3 PRO 50 2HD PRO 50 -4.012 12.691 -12.979 82 H GLU 51 H GLU 51 -5.800 14.370 -10.011 83 HA GLU 51 HA GLU 51 -5.842 15.792 -7.650 84 HB2 GLU 51 1HB GLU 51 -7.618 15.356 -9.692 85 HB3 GLU 51 2HB GLU 51 -8.428 14.583 -8.337 86 HG2 GLU 51 1HG GLU 51 -7.341 17.362 -8.113 87 HG3 GLU 51 2HG GLU 51 -8.927 17.047 -8.814 88 H VAL 52 H VAL 52 -6.351 12.385 -8.166 89 HA VAL 52 HA VAL 52 -7.578 11.795 -5.679 90 HB VAL 52 HB VAL 52 -5.868 9.876 -7.247 91 HG11 VAL 52 1HG1 VAL 52 -7.565 8.252 -6.405 92 HG12 VAL 52 2HG1 VAL 52 -6.600 9.012 -5.138 93 HG13 VAL 52 3HG1 VAL 52 -8.253 9.552 -5.434 94 HG21 VAL 52 1HG2 VAL 52 -8.542 11.019 -7.901 95 HG22 VAL 52 2HG2 VAL 52 -7.203 10.600 -8.971 96 HG23 VAL 52 3HG2 VAL 52 -8.215 9.328 -8.286 97 H PHE 53 H PHE 53 -4.209 11.606 -6.796 98 HA PHE 53 HA PHE 53 -3.058 10.571 -4.492 99 HB2 PHE 53 1HB PHE 53 -2.061 11.212 -6.866 100 HB3 PHE 53 2HB PHE 53 -1.579 12.673 -6.010 101 HD1 PHE 53 HD1 PHE 53 -0.367 9.697 -7.080 102 HD2 PHE 53 HD2 PHE 53 -0.650 11.967 -3.491 103 HE1 PHE 53 HE1 PHE 53 1.596 8.515 -6.182 104 HE2 PHE 53 HE2 PHE 53 1.313 10.791 -2.588 105 HZ PHE 53 HZ PHE 53 2.439 9.063 -3.934 106 H ALA 54 H ALA 54 -3.624 13.965 -5.369 107 HA ALA 54 HA ALA 54 -2.549 14.998 -2.934 108 HB1 ALA 54 1HB ALA 54 -2.453 16.690 -4.406 109 HB2 ALA 54 2HB ALA 54 -3.820 16.087 -5.344 110 HB3 ALA 54 3HB ALA 54 -4.103 17.015 -3.872 111 H ALA 55 H ALA 55 -5.537 13.603 -3.801 112 HA ALA 55 HA ALA 55 -7.236 14.968 -1.981 113 HB1 ALA 55 1HB ALA 55 -8.854 13.289 -2.460 114 HB2 ALA 55 2HB ALA 55 -7.989 13.628 -3.960 115 HB3 ALA 55 3HB ALA 55 -7.615 12.173 -3.036 116 H LEU 56 H LEU 56 -5.020 12.302 -1.680 117 HA LEU 56 HA LEU 56 -6.049 11.480 0.898 118 HB2 LEU 56 1HB LEU 56 -3.390 10.577 -0.042 119 HB3 LEU 56 2HB LEU 56 -4.684 9.668 0.735 120 HG LEU 56 HG LEU 56 -4.572 10.488 -2.167 121 HD11 LEU 56 1HD1 LEU 56 -4.468 7.730 -0.967 122 HD12 LEU 56 2HD1 LEU 56 -3.035 8.649 -1.428 123 HD13 LEU 56 3HD1 LEU 56 -4.219 8.190 -2.652 124 HD21 LEU 56 1HD2 LEU 56 -6.763 9.630 -0.459 125 HD22 LEU 56 2HD2 LEU 56 -6.536 8.579 -1.858 126 HD23 LEU 56 3HD2 LEU 56 -6.794 10.310 -2.086 127 HA PRO 57 HA PRO 57 -3.535 13.982 3.481 128 HB2 PRO 57 1HB PRO 57 -2.939 12.274 5.506 129 HB3 PRO 57 2HB PRO 57 -4.550 12.965 5.274 130 HG2 PRO 57 1HG PRO 57 -3.517 10.265 4.495 131 HG3 PRO 57 2HG PRO 57 -5.071 10.699 5.231 132 HD2 PRO 57 1HD PRO 57 -4.805 10.189 2.585 133 HD3 PRO 57 2HD PRO 57 -5.985 11.355 3.219 134 H ALA 58 H ALA 58 -1.440 14.578 3.691 135 HA ALA 58 HA ALA 58 0.582 13.443 2.207 136 HB1 ALA 58 1HB ALA 58 1.108 15.573 2.819 137 HB2 ALA 58 2HB ALA 58 0.512 15.367 4.466 138 HB3 ALA 58 3HB ALA 58 2.074 14.693 4.003 139 H GLU 59 H GLU 59 -0.441 12.675 5.463 140 HA GLU 59 HA GLU 59 1.795 11.254 6.346 141 HB2 GLU 59 1HB GLU 59 -0.025 11.875 7.842 142 HB3 GLU 59 2HB GLU 59 -1.127 10.809 6.981 143 HG2 GLU 59 1HG GLU 59 -0.319 9.874 9.114 144 HG3 GLU 59 2HG GLU 59 0.071 8.872 7.717 145 H LEU 60 H LEU 60 -1.024 10.177 4.492 146 HA LEU 60 HA LEU 60 0.016 7.476 4.301 147 HB2 LEU 60 1HB LEU 60 -2.260 7.365 4.440 148 HB3 LEU 60 2HB LEU 60 -2.496 8.865 3.546 149 HG LEU 60 HG LEU 60 -1.463 6.519 2.046 150 HD11 LEU 60 1HD1 LEU 60 -4.311 6.786 2.991 151 HD12 LEU 60 2HD1 LEU 60 -3.193 5.467 3.338 152 HD13 LEU 60 3HD1 LEU 60 -3.780 5.716 1.693 153 HD21 LEU 60 1HD2 LEU 60 -2.472 9.087 1.478 154 HD22 LEU 60 2HD2 LEU 60 -3.652 7.928 0.867 155 HD23 LEU 60 3HD2 LEU 60 -1.971 7.838 0.338 156 H GLN 61 H GLN 61 -0.381 10.315 2.257 157 HA GLN 61 HA GLN 61 0.331 9.108 -0.190 158 HB2 GLN 61 1HB GLN 61 -0.339 11.123 -0.872 159 HB3 GLN 61 2HB GLN 61 -0.256 11.745 0.771 160 HG2 GLN 61 1HG GLN 61 1.946 12.486 0.502 161 HG3 GLN 61 2HG GLN 61 2.186 11.514 -0.949 162 HE21 GLN 61 1HE2 GLN 61 -0.349 14.671 -1.462 163 HE22 GLN 61 2HE2 GLN 61 -0.565 13.561 -0.156 164 H ARG 62 H ARG 62 2.210 10.324 2.478 165 HA ARG 62 HA ARG 62 4.696 10.341 1.016 166 HB2 ARG 62 1HB ARG 62 5.710 11.063 3.028 167 HB3 ARG 62 2HB ARG 62 4.136 11.846 2.983 168 HG2 ARG 62 1HG ARG 62 3.869 11.096 5.058 169 HG3 ARG 62 2HG ARG 62 3.627 9.505 4.334 170 HD2 ARG 62 1HD ARG 62 5.955 8.970 4.607 171 HD3 ARG 62 2HD ARG 62 6.308 10.607 5.159 172 HE ARG 62 HE ARG 62 4.397 9.563 6.878 173 HH11 ARG 62 1HH1 ARG 62 7.683 8.894 5.945 174 HH12 ARG 62 2HH1 ARG 62 8.118 8.216 7.479 175 HH21 ARG 62 1HH2 ARG 62 4.957 8.673 8.902 176 HH22 ARG 62 2HH2 ARG 62 6.567 8.090 9.160 177 H GLU 63 H GLU 63 2.845 8.066 2.823 178 HA GLU 63 HA GLU 63 5.022 6.309 3.461 179 HB2 GLU 63 1HB GLU 63 3.092 6.237 4.876 180 HB3 GLU 63 2HB GLU 63 2.025 5.957 3.507 181 HG2 GLU 63 1HG GLU 63 2.596 3.748 3.332 182 HG3 GLU 63 2HG GLU 63 4.181 3.986 4.065 183 H LEU 64 H LEU 64 2.882 6.767 0.771 184 HA LEU 64 HA LEU 64 3.455 4.190 -0.409 185 HB2 LEU 64 1HB LEU 64 1.896 4.711 -2.021 186 HB3 LEU 64 2HB LEU 64 1.297 5.600 -0.622 187 HG LEU 64 HG LEU 64 2.731 7.546 -1.741 188 HD11 LEU 64 1HD1 LEU 64 1.853 7.006 -4.306 189 HD12 LEU 64 2HD1 LEU 64 2.573 5.486 -3.774 190 HD13 LEU 64 3HD1 LEU 64 3.523 6.971 -3.739 191 HD21 LEU 64 1HD2 LEU 64 0.072 6.969 -1.412 192 HD22 LEU 64 2HD2 LEU 64 0.196 7.231 -3.151 193 HD23 LEU 64 3HD2 LEU 64 0.724 8.486 -2.030 194 H LYS 65 H LYS 65 4.545 7.501 -0.709 195 HA LYS 65 HA LYS 65 6.100 6.982 -3.087 196 HB2 LYS 65 1HB LYS 65 6.073 9.378 -1.242 197 HB3 LYS 65 2HB LYS 65 6.893 9.298 -2.795 198 HG2 LYS 65 1HG LYS 65 4.950 9.444 -3.988 199 HG3 LYS 65 2HG LYS 65 3.977 8.727 -2.702 200 HD2 LYS 65 1HD LYS 65 3.305 10.914 -2.556 201 HD3 LYS 65 2HD LYS 65 4.654 10.923 -1.418 202 HE2 LYS 65 1HE LYS 65 6.075 11.994 -2.937 203 HE3 LYS 65 2HE LYS 65 5.050 11.594 -4.315 204 HZ1 LYS 65 1HZ LYS 65 3.897 13.453 -4.039 205 HZ2 LYS 65 2HZ LYS 65 5.052 13.946 -2.906 206 HZ3 LYS 65 3HZ LYS 65 3.648 13.156 -2.392 207 H ALA 66 H ALA 66 6.713 7.455 0.366 208 HA ALA 66 HA ALA 66 9.537 7.340 0.197 209 HB1 ALA 66 1HB ALA 66 9.527 7.171 2.574 210 HB2 ALA 66 2HB ALA 66 8.222 8.266 2.115 211 HB3 ALA 66 3HB ALA 66 7.856 6.606 2.585 212 H ALA 67 H ALA 67 7.060 4.888 0.826 213 HA ALA 67 HA ALA 67 8.653 2.737 1.506 214 HB1 ALA 67 1HB ALA 67 6.004 2.994 0.171 215 HB2 ALA 67 2HB ALA 67 6.778 1.410 0.232 216 HB3 ALA 67 3HB ALA 67 6.420 2.275 1.727 217 H TYR 68 H TYR 68 7.792 3.911 -1.725 218 HA TYR 68 HA TYR 68 9.058 1.834 -3.161 219 HB2 TYR 68 1HB TYR 68 7.801 4.403 -3.769 220 HB3 TYR 68 2HB TYR 68 9.144 4.023 -4.842 221 HD1 TYR 68 HD1 TYR 68 6.406 2.007 -3.274 222 HD2 TYR 68 HD2 TYR 68 8.406 3.167 -6.846 223 HE1 TYR 68 HE1 TYR 68 4.939 0.519 -4.571 224 HE2 TYR 68 HE2 TYR 68 6.943 1.683 -8.153 225 HH TYR 68 HH TYR 68 5.519 -0.168 -7.922 226 H ASP 69 H ASP 69 10.245 4.687 -1.612 227 HA ASP 69 HA ASP 69 12.769 4.675 -3.036 228 HB2 ASP 69 1HB ASP 69 11.568 6.755 -2.136 229 HB3 ASP 69 2HB ASP 69 12.145 6.257 -0.548 230 H GLN 70 H GLN 70 11.530 3.767 0.140 231 HA GLN 70 HA GLN 70 13.914 3.250 1.458 232 HB2 GLN 70 1HB GLN 70 11.246 1.849 1.674 233 HB3 GLN 70 2HB GLN 70 12.578 1.593 2.793 234 HG2 GLN 70 1HG GLN 70 10.946 4.069 2.368 235 HG3 GLN 70 2HG GLN 70 11.167 3.132 3.845 236 HE21 GLN 70 1HE2 GLN 70 13.649 6.146 2.915 237 HE22 GLN 70 2HE2 GLN 70 12.273 5.722 1.960 238 H ARG 71 H ARG 71 11.954 1.010 -0.496 239 HA ARG 71 HA ARG 71 14.178 -0.896 -0.485 240 HB2 ARG 71 1HB ARG 71 12.502 -2.449 -1.518 241 HB3 ARG 71 2HB ARG 71 12.084 -1.894 0.097 242 HG2 ARG 71 1HG ARG 71 10.954 -0.081 -1.768 243 HG3 ARG 71 2HG ARG 71 10.562 -1.722 -2.284 244 HD2 ARG 71 1HD ARG 71 10.122 -0.631 0.492 245 HD3 ARG 71 2HD ARG 71 8.879 -0.750 -0.752 246 HE ARG 71 HE ARG 71 9.847 -2.857 0.908 247 HH11 ARG 71 1HH1 ARG 71 8.555 -2.142 -2.245 248 HH12 ARG 71 2HH1 ARG 71 7.904 -3.729 -2.482 249 HH21 ARG 71 1HH2 ARG 71 8.994 -4.951 0.608 250 HH22 ARG 71 2HH2 ARG 71 8.153 -5.326 -0.858 251 H GLN 72 H GLN 72 14.386 1.532 -2.001 252 HA GLN 72 HA GLN 72 14.960 2.295 -4.068 253 HB2 GLN 72 1HB GLN 72 15.842 -0.500 -3.937 254 HB3 GLN 72 2HB GLN 72 15.650 0.109 -5.576 255 HG2 GLN 72 1HG GLN 72 17.004 2.150 -4.405 256 HG3 GLN 72 2HG GLN 72 17.654 0.756 -3.543 257 HE21 GLN 72 1HE2 GLN 72 19.560 1.522 -6.699 258 HE22 GLN 72 2HE2 GLN 72 18.999 2.513 -5.399 Start of MODEL 3 1 H ILE 40 H ILE 40 3.923 -1.166 -3.139 2 HA ILE 40 HA ILE 40 5.253 -2.522 -0.888 3 HB ILE 40 HB ILE 40 5.228 -0.426 0.309 4 HG12 ILE 40 1HG1 ILE 40 4.544 1.561 -1.465 5 HG13 ILE 40 2HG1 ILE 40 3.346 0.320 -1.815 6 HG21 ILE 40 1HG2 ILE 40 6.625 0.968 -1.301 7 HG22 ILE 40 2HG2 ILE 40 7.174 -0.676 -0.978 8 HG23 ILE 40 3HG2 ILE 40 6.330 -0.309 -2.481 9 HD11 ILE 40 1HD1 ILE 40 3.172 0.319 0.840 10 HD12 ILE 40 2HD1 ILE 40 3.710 1.981 0.595 11 HD13 ILE 40 3HD1 ILE 40 2.235 1.408 -0.183 12 H ALA 41 H ALA 41 2.236 -1.489 -2.204 13 HA ALA 41 HA ALA 41 0.701 -3.070 -0.475 14 HB1 ALA 41 1HB ALA 41 1.035 -1.625 1.317 15 HB2 ALA 41 2HB ALA 41 0.941 -0.186 0.300 16 HB3 ALA 41 3HB ALA 41 -0.518 -1.109 0.660 17 H LEU 42 H LEU 42 0.775 -0.163 -2.476 18 HA LEU 42 HA LEU 42 -1.548 -1.170 -3.937 19 HB2 LEU 42 1HB LEU 42 -1.441 1.745 -3.322 20 HB3 LEU 42 2HB LEU 42 -2.824 0.738 -3.748 21 HG LEU 42 HG LEU 42 -2.322 -0.331 -1.380 22 HD11 LEU 42 1HD1 LEU 42 -1.053 0.832 0.040 23 HD12 LEU 42 2HD1 LEU 42 -1.711 2.379 -0.493 24 HD13 LEU 42 3HD1 LEU 42 -0.399 1.622 -1.395 25 HD21 LEU 42 1HD2 LEU 42 -4.441 0.560 -1.799 26 HD22 LEU 42 2HD2 LEU 42 -3.812 2.190 -2.040 27 HD23 LEU 42 3HD2 LEU 42 -3.850 1.489 -0.421 28 HA PRO 43 HA PRO 43 1.897 0.323 -6.666 29 HB2 PRO 43 1HB PRO 43 1.872 -1.859 -8.282 30 HB3 PRO 43 2HB PRO 43 2.811 -1.782 -6.786 31 HG2 PRO 43 1HG PRO 43 0.147 -3.052 -7.288 32 HG3 PRO 43 2HG PRO 43 1.525 -3.673 -6.362 33 HD2 PRO 43 1HD PRO 43 -0.631 -2.540 -5.180 34 HD3 PRO 43 2HD PRO 43 1.005 -2.414 -4.502 35 H ALA 44 H ALA 44 -0.128 1.755 -7.049 36 HA ALA 44 HA ALA 44 -0.823 1.477 -9.843 37 HB1 ALA 44 1HB ALA 44 -3.222 1.990 -8.231 38 HB2 ALA 44 2HB ALA 44 -3.014 1.010 -9.684 39 HB3 ALA 44 3HB ALA 44 -2.577 0.353 -8.106 40 H PHE 45 H PHE 45 0.547 3.319 -7.852 41 HA PHE 45 HA PHE 45 -1.014 5.761 -8.339 42 HB2 PHE 45 1HB PHE 45 0.345 6.797 -6.589 43 HB3 PHE 45 2HB PHE 45 -0.417 5.327 -5.992 44 HD1 PHE 45 HD1 PHE 45 2.739 6.905 -6.953 45 HD2 PHE 45 HD2 PHE 45 0.893 3.382 -5.437 46 HE1 PHE 45 HE1 PHE 45 4.940 6.056 -6.254 47 HE2 PHE 45 HE2 PHE 45 3.091 2.528 -4.735 48 HZ PHE 45 HZ PHE 45 5.118 3.866 -5.143 49 H SER 46 H SER 46 1.421 4.034 -9.700 50 HA SER 46 HA SER 46 3.472 5.818 -10.236 51 HB2 SER 46 1HB SER 46 4.235 4.139 -11.522 52 HB3 SER 46 2HB SER 46 2.774 3.258 -11.078 53 HG SER 46 HG SER 46 3.268 4.806 -13.389 54 H GLN 47 H GLN 47 0.354 5.439 -11.848 55 HA GLN 47 HA GLN 47 0.403 8.137 -12.779 56 HB2 GLN 47 1HB GLN 47 1.813 7.297 -14.515 57 HB3 GLN 47 2HB GLN 47 0.776 5.899 -14.767 58 HG2 GLN 47 1HG GLN 47 -0.736 8.304 -15.121 59 HG3 GLN 47 2HG GLN 47 0.719 8.353 -16.115 60 HE21 GLN 47 1HE2 GLN 47 -0.291 5.164 -17.701 61 HE22 GLN 47 2HE2 GLN 47 1.025 5.685 -16.711 62 H VAL 48 H VAL 48 -1.613 8.682 -12.282 63 HA VAL 48 HA VAL 48 -3.820 7.205 -13.462 64 HB VAL 48 HB VAL 48 -3.649 7.651 -10.479 65 HG11 VAL 48 1HG1 VAL 48 -5.890 8.021 -10.994 66 HG12 VAL 48 2HG1 VAL 48 -5.897 6.805 -12.273 67 HG13 VAL 48 3HG1 VAL 48 -5.841 6.308 -10.581 68 HG21 VAL 48 1HG2 VAL 48 -3.973 5.114 -10.509 69 HG22 VAL 48 2HG2 VAL 48 -3.497 5.198 -12.205 70 HG23 VAL 48 3HG2 VAL 48 -2.383 5.736 -10.948 71 H ASP 49 H ASP 49 -3.491 9.618 -10.859 72 HA ASP 49 HA ASP 49 -4.140 11.859 -12.412 73 HB2 ASP 49 1HB ASP 49 -6.373 10.230 -11.951 74 HB3 ASP 49 2HB ASP 49 -6.531 11.561 -10.808 75 HA PRO 50 HA PRO 50 -2.749 13.745 -8.693 76 HB2 PRO 50 1HB PRO 50 -3.601 16.286 -9.127 77 HB3 PRO 50 2HB PRO 50 -2.230 15.573 -9.985 78 HG2 PRO 50 1HG PRO 50 -5.065 15.904 -10.888 79 HG3 PRO 50 2HG PRO 50 -3.564 16.184 -11.789 80 HD2 PRO 50 1HD PRO 50 -5.043 13.935 -12.085 81 HD3 PRO 50 2HD PRO 50 -3.275 13.945 -12.251 82 H GLU 51 H GLU 51 -6.103 14.304 -9.682 83 HA GLU 51 HA GLU 51 -7.080 15.375 -7.299 84 HB2 GLU 51 1HB GLU 51 -8.381 13.754 -9.476 85 HB3 GLU 51 2HB GLU 51 -9.291 14.324 -8.084 86 HG2 GLU 51 1HG GLU 51 -7.790 16.488 -9.199 87 HG3 GLU 51 2HG GLU 51 -8.730 15.697 -10.463 88 H VAL 52 H VAL 52 -6.097 12.172 -8.064 89 HA VAL 52 HA VAL 52 -7.546 10.970 -5.849 90 HB VAL 52 HB VAL 52 -5.423 9.500 -7.345 91 HG11 VAL 52 1HG1 VAL 52 -8.057 8.845 -6.067 92 HG12 VAL 52 2HG1 VAL 52 -7.266 7.727 -7.180 93 HG13 VAL 52 3HG1 VAL 52 -6.456 8.211 -5.689 94 HG21 VAL 52 1HG2 VAL 52 -6.374 10.344 -9.252 95 HG22 VAL 52 2HG2 VAL 52 -7.414 8.947 -8.974 96 HG23 VAL 52 3HG2 VAL 52 -7.956 10.558 -8.502 97 H PHE 53 H PHE 53 -4.147 11.443 -6.804 98 HA PHE 53 HA PHE 53 -3.020 10.445 -4.431 99 HB2 PHE 53 1HB PHE 53 -1.993 11.184 -6.803 100 HB3 PHE 53 2HB PHE 53 -1.582 12.613 -5.860 101 HD1 PHE 53 HD1 PHE 53 -0.480 9.465 -6.867 102 HD2 PHE 53 HD2 PHE 53 -0.502 12.067 -3.499 103 HE1 PHE 53 HE1 PHE 53 1.478 8.290 -5.951 104 HE2 PHE 53 HE2 PHE 53 1.456 10.897 -2.578 105 HZ PHE 53 HZ PHE 53 2.449 9.006 -3.805 106 H ALA 54 H ALA 54 -3.916 13.729 -5.404 107 HA ALA 54 HA ALA 54 -2.982 14.942 -2.989 108 HB1 ALA 54 1HB ALA 54 -3.922 16.964 -3.818 109 HB2 ALA 54 2HB ALA 54 -3.222 16.111 -5.194 110 HB3 ALA 54 3HB ALA 54 -4.967 16.091 -4.940 111 H ALA 55 H ALA 55 -5.799 13.221 -3.862 112 HA ALA 55 HA ALA 55 -7.692 14.427 -2.154 113 HB1 ALA 55 1HB ALA 55 -9.001 13.016 -3.253 114 HB2 ALA 55 2HB ALA 55 -7.590 12.182 -3.905 115 HB3 ALA 55 3HB ALA 55 -8.283 11.672 -2.365 116 H LEU 56 H LEU 56 -5.354 11.826 -1.661 117 HA LEU 56 HA LEU 56 -6.258 11.308 1.029 118 HB2 LEU 56 1HB LEU 56 -4.093 10.256 -0.734 119 HB3 LEU 56 2HB LEU 56 -4.005 9.970 1.002 120 HG LEU 56 HG LEU 56 -6.566 9.260 -0.270 121 HD11 LEU 56 1HD1 LEU 56 -5.275 8.445 -2.045 122 HD12 LEU 56 2HD1 LEU 56 -5.525 7.049 -0.997 123 HD13 LEU 56 3HD1 LEU 56 -3.982 7.904 -0.973 124 HD21 LEU 56 1HD2 LEU 56 -4.701 7.979 1.719 125 HD22 LEU 56 2HD2 LEU 56 -6.209 7.247 1.172 126 HD23 LEU 56 3HD2 LEU 56 -6.238 8.781 2.044 127 HA PRO 57 HA PRO 57 -3.692 14.071 3.272 128 HB2 PRO 57 1HB PRO 57 -2.907 12.557 5.384 129 HB3 PRO 57 2HB PRO 57 -4.557 13.163 5.197 130 HG2 PRO 57 1HG PRO 57 -3.452 10.452 4.571 131 HG3 PRO 57 2HG PRO 57 -4.979 10.882 5.363 132 HD2 PRO 57 1HD PRO 57 -4.842 10.171 2.754 133 HD3 PRO 57 2HD PRO 57 -6.034 11.336 3.365 134 H ALA 58 H ALA 58 -1.613 14.761 3.336 135 HA ALA 58 HA ALA 58 0.370 13.615 1.813 136 HB1 ALA 58 1HB ALA 58 1.878 15.189 2.745 137 HB2 ALA 58 2HB ALA 58 0.293 15.965 2.712 138 HB3 ALA 58 3HB ALA 58 0.929 15.323 4.226 139 H GLU 59 H GLU 59 -0.233 13.210 5.274 140 HA GLU 59 HA GLU 59 2.039 11.854 6.041 141 HB2 GLU 59 1HB GLU 59 0.268 12.548 7.598 142 HB3 GLU 59 2HB GLU 59 -0.796 11.313 6.940 143 HG2 GLU 59 1HG GLU 59 -0.039 10.233 8.789 144 HG3 GLU 59 2HG GLU 59 1.177 9.716 7.622 145 H LEU 60 H LEU 60 -0.801 10.617 4.361 146 HA LEU 60 HA LEU 60 0.228 7.904 4.373 147 HB2 LEU 60 1HB LEU 60 -2.218 9.123 3.104 148 HB3 LEU 60 2HB LEU 60 -1.811 7.410 3.041 149 HG LEU 60 HG LEU 60 -2.359 8.941 5.581 150 HD11 LEU 60 1HD1 LEU 60 -4.541 8.156 5.569 151 HD12 LEU 60 2HD1 LEU 60 -4.202 6.933 4.345 152 HD13 LEU 60 3HD1 LEU 60 -4.283 8.635 3.891 153 HD21 LEU 60 1HD2 LEU 60 -0.993 6.603 5.264 154 HD22 LEU 60 2HD2 LEU 60 -2.643 6.028 5.505 155 HD23 LEU 60 3HD2 LEU 60 -1.885 7.066 6.713 156 H GLN 61 H GLN 61 -0.235 10.555 2.090 157 HA GLN 61 HA GLN 61 0.475 9.171 -0.249 158 HB2 GLN 61 1HB GLN 61 0.014 11.136 -1.205 159 HB3 GLN 61 2HB GLN 61 -0.289 11.771 0.407 160 HG2 GLN 61 1HG GLN 61 1.895 12.646 0.580 161 HG3 GLN 61 2HG GLN 61 2.442 11.752 -0.838 162 HE21 GLN 61 1HE2 GLN 61 -0.222 14.711 -1.715 163 HE22 GLN 61 2HE2 GLN 61 -0.577 13.515 -0.520 164 H ARG 62 H ARG 62 2.366 10.374 2.366 165 HA ARG 62 HA ARG 62 4.850 10.361 0.871 166 HB2 ARG 62 1HB ARG 62 5.894 11.073 2.920 167 HB3 ARG 62 2HB ARG 62 4.418 12.003 2.693 168 HG2 ARG 62 1HG ARG 62 3.318 10.927 4.420 169 HG3 ARG 62 2HG ARG 62 4.398 9.532 4.372 170 HD2 ARG 62 1HD ARG 62 6.235 11.088 5.134 171 HD3 ARG 62 2HD ARG 62 4.979 12.290 5.426 172 HE ARG 62 HE ARG 62 4.354 11.136 7.306 173 HH11 ARG 62 1HH1 ARG 62 6.432 9.133 5.360 174 HH12 ARG 62 2HH1 ARG 62 6.590 7.899 6.567 175 HH21 ARG 62 1HH2 ARG 62 4.554 9.519 8.902 176 HH22 ARG 62 2HH2 ARG 62 5.521 8.120 8.580 177 H GLU 63 H GLU 63 3.004 8.215 2.852 178 HA GLU 63 HA GLU 63 5.165 6.466 3.541 179 HB2 GLU 63 1HB GLU 63 3.254 6.491 4.982 180 HB3 GLU 63 2HB GLU 63 2.166 6.150 3.643 181 HG2 GLU 63 1HG GLU 63 2.544 3.944 3.725 182 HG3 GLU 63 2HG GLU 63 4.261 4.144 4.066 183 H LEU 64 H LEU 64 3.000 6.803 0.855 184 HA LEU 64 HA LEU 64 3.533 4.159 -0.191 185 HB2 LEU 64 1HB LEU 64 1.998 4.644 -1.867 186 HB3 LEU 64 2HB LEU 64 1.372 5.496 -0.457 187 HG LEU 64 HG LEU 64 2.731 7.505 -1.535 188 HD11 LEU 64 1HD1 LEU 64 2.727 5.472 -3.590 189 HD12 LEU 64 2HD1 LEU 64 3.574 7.017 -3.532 190 HD13 LEU 64 3HD1 LEU 64 1.915 6.944 -4.126 191 HD21 LEU 64 1HD2 LEU 64 0.174 6.933 -2.915 192 HD22 LEU 64 2HD2 LEU 64 0.703 8.381 -2.058 193 HD23 LEU 64 3HD2 LEU 64 0.149 6.972 -1.152 194 H LYS 65 H LYS 65 4.565 7.469 -0.779 195 HA LYS 65 HA LYS 65 6.086 6.827 -3.125 196 HB2 LYS 65 1HB LYS 65 6.199 9.270 -1.345 197 HB3 LYS 65 2HB LYS 65 6.937 9.125 -2.935 198 HG2 LYS 65 1HG LYS 65 4.892 9.175 -4.029 199 HG3 LYS 65 2HG LYS 65 3.994 8.722 -2.578 200 HD2 LYS 65 1HD LYS 65 3.521 10.920 -2.472 201 HD3 LYS 65 2HD LYS 65 5.138 11.047 -1.775 202 HE2 LYS 65 1HE LYS 65 6.073 11.783 -3.780 203 HE3 LYS 65 2HE LYS 65 4.723 11.179 -4.740 204 HZ1 LYS 65 1HZ LYS 65 5.044 13.711 -3.425 205 HZ2 LYS 65 2HZ LYS 65 3.556 12.982 -3.089 206 HZ3 LYS 65 3HZ LYS 65 4.011 13.276 -4.692 207 H ALA 66 H ALA 66 6.869 7.500 0.272 208 HA ALA 66 HA ALA 66 9.667 7.232 -0.001 209 HB1 ALA 66 1HB ALA 66 9.660 6.978 2.464 210 HB2 ALA 66 2HB ALA 66 8.736 8.372 1.902 211 HB3 ALA 66 3HB ALA 66 7.898 6.909 2.418 212 H ALA 67 H ALA 67 7.132 4.933 0.926 213 HA ALA 67 HA ALA 67 8.672 2.763 1.656 214 HB1 ALA 67 1HB ALA 67 6.005 2.914 0.280 215 HB2 ALA 67 2HB ALA 67 6.730 1.381 0.768 216 HB3 ALA 67 3HB ALA 67 6.349 2.603 1.982 217 H TYR 68 H TYR 68 7.686 3.762 -1.598 218 HA TYR 68 HA TYR 68 8.790 1.545 -2.956 219 HB2 TYR 68 1HB TYR 68 7.633 4.142 -3.673 220 HB3 TYR 68 2HB TYR 68 8.877 3.594 -4.791 221 HD1 TYR 68 HD1 TYR 68 8.047 2.524 -6.648 222 HD2 TYR 68 HD2 TYR 68 6.039 2.006 -2.933 223 HE1 TYR 68 HE1 TYR 68 6.416 1.045 -7.744 224 HE2 TYR 68 HE2 TYR 68 4.402 0.525 -4.018 225 HH TYR 68 HH TYR 68 4.681 -0.319 -7.453 226 H ASP 69 H ASP 69 10.171 4.445 -1.670 227 HA ASP 69 HA ASP 69 12.616 4.223 -3.208 228 HB2 ASP 69 1HB ASP 69 11.360 6.335 -2.013 229 HB3 ASP 69 2HB ASP 69 12.618 5.968 -0.836 230 H GLN 70 H GLN 70 11.504 3.575 0.076 231 HA GLN 70 HA GLN 70 13.913 3.055 1.329 232 HB2 GLN 70 1HB GLN 70 11.225 1.733 1.714 233 HB3 GLN 70 2HB GLN 70 12.590 1.509 2.800 234 HG2 GLN 70 1HG GLN 70 11.000 3.997 2.290 235 HG3 GLN 70 2HG GLN 70 11.246 3.136 3.809 236 HE21 GLN 70 1HE2 GLN 70 13.748 6.048 2.661 237 HE22 GLN 70 2HE2 GLN 70 12.321 5.619 1.788 238 H ARG 71 H ARG 71 11.831 0.759 -0.423 239 HA ARG 71 HA ARG 71 13.592 -1.443 -0.129 240 HB2 ARG 71 1HB ARG 71 11.478 -1.011 -2.247 241 HB3 ARG 71 2HB ARG 71 12.192 -2.549 -1.783 242 HG2 ARG 71 1HG ARG 71 10.445 -0.795 -0.071 243 HG3 ARG 71 2HG ARG 71 9.997 -2.332 -0.814 244 HD2 ARG 71 1HD ARG 71 12.320 -2.878 0.622 245 HD3 ARG 71 2HD ARG 71 11.383 -1.813 1.669 246 HE ARG 71 HE ARG 71 9.587 -3.678 0.794 247 HH11 ARG 71 1HH1 ARG 71 12.650 -3.781 2.446 248 HH12 ARG 71 2HH1 ARG 71 12.282 -5.236 3.311 249 HH21 ARG 71 1HH2 ARG 71 9.091 -5.594 1.927 250 HH22 ARG 71 2HH2 ARG 71 10.258 -6.267 3.015 251 H GLN 72 H GLN 72 13.578 1.273 -2.217 252 HA GLN 72 HA GLN 72 15.584 -0.007 -3.953 253 HB2 GLN 72 1HB GLN 72 13.739 2.318 -4.516 254 HB3 GLN 72 2HB GLN 72 15.020 1.789 -5.597 255 HG2 GLN 72 1HG GLN 72 13.219 -0.358 -4.797 256 HG3 GLN 72 2HG GLN 72 12.419 0.952 -5.665 257 HE21 GLN 72 1HE2 GLN 72 15.133 -1.443 -7.542 258 HE22 GLN 72 2HE2 GLN 72 15.040 -1.381 -5.818 Start of MODEL 4 1 H ILE 40 H ILE 40 6.243 -2.326 1.029 2 HA ILE 40 HA ILE 40 4.101 -2.720 -0.272 3 HB ILE 40 HB ILE 40 5.335 -0.228 0.413 4 HG12 ILE 40 1HG1 ILE 40 2.452 -1.060 0.028 5 HG13 ILE 40 2HG1 ILE 40 3.378 -1.174 1.520 6 HG21 ILE 40 1HG2 ILE 40 3.627 -0.145 -2.070 7 HG22 ILE 40 2HG2 ILE 40 4.163 1.255 -1.143 8 HG23 ILE 40 3HG2 ILE 40 5.344 0.245 -1.975 9 HD11 ILE 40 1HD1 ILE 40 2.112 0.724 1.840 10 HD12 ILE 40 2HD1 ILE 40 3.643 1.382 1.263 11 HD13 ILE 40 3HD1 ILE 40 2.273 1.241 0.162 12 H ALA 41 H ALA 41 3.093 -2.577 -2.284 13 HA ALA 41 HA ALA 41 4.309 -1.616 -4.634 14 HB1 ALA 41 1HB ALA 41 5.418 -3.345 -5.530 15 HB2 ALA 41 2HB ALA 41 5.492 -3.948 -3.874 16 HB3 ALA 41 3HB ALA 41 4.234 -4.524 -4.967 17 H LEU 42 H LEU 42 1.774 -1.480 -3.405 18 HA LEU 42 HA LEU 42 -0.088 -3.241 -4.639 19 HB2 LEU 42 1HB LEU 42 -0.236 -0.725 -3.068 20 HB3 LEU 42 2HB LEU 42 -1.646 -1.186 -4.018 21 HG LEU 42 HG LEU 42 -0.696 -3.410 -2.442 22 HD11 LEU 42 1HD1 LEU 42 -0.964 -0.773 -1.104 23 HD12 LEU 42 2HD1 LEU 42 0.076 -2.142 -0.714 24 HD13 LEU 42 3HD1 LEU 42 -1.636 -2.190 -0.296 25 HD21 LEU 42 1HD2 LEU 42 -3.134 -2.921 -1.516 26 HD22 LEU 42 2HD2 LEU 42 -2.861 -3.650 -3.099 27 HD23 LEU 42 3HD2 LEU 42 -3.210 -1.926 -2.970 28 HA PRO 43 HA PRO 43 -0.731 -1.463 -8.597 29 HB2 PRO 43 1HB PRO 43 -3.425 -1.636 -8.889 30 HB3 PRO 43 2HB PRO 43 -2.361 -3.046 -8.941 31 HG2 PRO 43 1HG PRO 43 -4.026 -2.013 -6.678 32 HG3 PRO 43 2HG PRO 43 -3.794 -3.684 -7.225 33 HD2 PRO 43 1HD PRO 43 -2.485 -2.655 -5.090 34 HD3 PRO 43 2HD PRO 43 -1.768 -3.889 -6.146 35 H ALA 44 H ALA 44 -1.934 0.042 -5.816 36 HA ALA 44 HA ALA 44 -3.466 2.144 -6.846 37 HB1 ALA 44 1HB ALA 44 -2.640 1.362 -4.349 38 HB2 ALA 44 2HB ALA 44 -1.806 2.900 -4.573 39 HB3 ALA 44 3HB ALA 44 -3.562 2.820 -4.720 40 H PHE 45 H PHE 45 -0.095 1.537 -7.033 41 HA PHE 45 HA PHE 45 0.744 4.249 -7.395 42 HB2 PHE 45 1HB PHE 45 2.078 1.597 -7.944 43 HB3 PHE 45 2HB PHE 45 2.858 3.142 -8.267 44 HD1 PHE 45 HD1 PHE 45 4.222 4.015 -6.645 45 HD2 PHE 45 HD2 PHE 45 1.075 1.388 -5.499 46 HE1 PHE 45 HE1 PHE 45 4.994 4.114 -4.310 47 HE2 PHE 45 HE2 PHE 45 1.841 1.483 -3.163 48 HZ PHE 45 HZ PHE 45 3.802 2.848 -2.566 49 H SER 46 H SER 46 -1.031 2.192 -9.296 50 HA SER 46 HA SER 46 -0.048 2.412 -11.860 51 HB2 SER 46 1HB SER 46 -1.906 1.106 -11.928 52 HB3 SER 46 2HB SER 46 -2.721 2.026 -10.663 53 HG SER 46 HG SER 46 -3.824 2.419 -12.532 54 H GLN 47 H GLN 47 -1.679 4.819 -9.918 55 HA GLN 47 HA GLN 47 -1.973 7.058 -10.188 56 HB2 GLN 47 1HB GLN 47 0.471 6.532 -11.327 57 HB3 GLN 47 2HB GLN 47 -0.380 7.348 -12.632 58 HG2 GLN 47 1HG GLN 47 -0.335 8.502 -9.873 59 HG3 GLN 47 2HG GLN 47 1.013 8.744 -10.983 60 HE21 GLN 47 1HE2 GLN 47 -2.536 10.650 -11.546 61 HE22 GLN 47 2HE2 GLN 47 -2.382 9.344 -10.426 62 H VAL 48 H VAL 48 -3.971 7.555 -10.803 63 HA VAL 48 HA VAL 48 -4.709 7.151 -13.629 64 HB VAL 48 HB VAL 48 -6.096 5.791 -12.198 65 HG11 VAL 48 1HG1 VAL 48 -5.736 7.137 -10.135 66 HG12 VAL 48 2HG1 VAL 48 -6.900 8.312 -10.753 67 HG13 VAL 48 3HG1 VAL 48 -7.415 6.663 -10.395 68 HG21 VAL 48 1HG2 VAL 48 -8.085 6.318 -13.173 69 HG22 VAL 48 2HG2 VAL 48 -7.959 8.030 -12.769 70 HG23 VAL 48 3HG2 VAL 48 -7.033 7.372 -14.118 71 H ASP 49 H ASP 49 -4.983 9.325 -10.853 72 HA ASP 49 HA ASP 49 -5.021 11.609 -12.623 73 HB2 ASP 49 1HB ASP 49 -7.469 10.567 -11.585 74 HB3 ASP 49 2HB ASP 49 -7.148 12.110 -10.800 75 HA PRO 50 HA PRO 50 -2.834 13.467 -9.304 76 HB2 PRO 50 1HB PRO 50 -3.455 16.085 -9.668 77 HB3 PRO 50 2HB PRO 50 -2.366 15.198 -10.742 78 HG2 PRO 50 1HG PRO 50 -5.264 15.854 -11.104 79 HG3 PRO 50 2HG PRO 50 -3.943 15.936 -12.283 80 HD2 PRO 50 1HD PRO 50 -5.699 13.877 -12.206 81 HD3 PRO 50 2HD PRO 50 -4.008 13.671 -12.703 82 H GLU 51 H GLU 51 -6.195 14.564 -9.673 83 HA GLU 51 HA GLU 51 -6.524 15.681 -7.136 84 HB2 GLU 51 1HB GLU 51 -8.157 15.121 -9.373 85 HB3 GLU 51 2HB GLU 51 -8.952 14.400 -7.980 86 HG2 GLU 51 1HG GLU 51 -8.931 16.524 -6.825 87 HG3 GLU 51 2HG GLU 51 -8.048 17.264 -8.159 88 H VAL 52 H VAL 52 -6.298 12.395 -8.120 89 HA VAL 52 HA VAL 52 -7.638 11.271 -5.842 90 HB VAL 52 HB VAL 52 -5.662 9.797 -7.563 91 HG11 VAL 52 1HG1 VAL 52 -7.468 7.997 -7.147 92 HG12 VAL 52 2HG1 VAL 52 -6.371 8.420 -5.831 93 HG13 VAL 52 3HG1 VAL 52 -8.011 9.067 -5.856 94 HG21 VAL 52 1HG2 VAL 52 -7.598 9.248 -9.046 95 HG22 VAL 52 2HG2 VAL 52 -8.513 10.515 -8.229 96 HG23 VAL 52 3HG2 VAL 52 -7.061 10.925 -9.142 97 H PHE 53 H PHE 53 -4.239 11.604 -6.840 98 HA PHE 53 HA PHE 53 -3.167 10.461 -4.479 99 HB2 PHE 53 1HB PHE 53 -2.101 11.002 -6.863 100 HB3 PHE 53 2HB PHE 53 -1.579 12.456 -6.018 101 HD1 PHE 53 HD1 PHE 53 -0.643 9.243 -6.890 102 HD2 PHE 53 HD2 PHE 53 -0.571 11.923 -3.584 103 HE1 PHE 53 HE1 PHE 53 1.244 7.994 -5.923 104 HE2 PHE 53 HE2 PHE 53 1.316 10.680 -2.613 105 HZ PHE 53 HZ PHE 53 2.227 8.713 -3.782 106 H ALA 54 H ALA 54 -3.916 13.763 -5.452 107 HA ALA 54 HA ALA 54 -2.748 14.957 -3.120 108 HB1 ALA 54 1HB ALA 54 -4.722 16.168 -5.050 109 HB2 ALA 54 2HB ALA 54 -3.662 17.027 -3.931 110 HB3 ALA 54 3HB ALA 54 -2.974 16.137 -5.289 111 H ALA 55 H ALA 55 -5.736 13.450 -3.844 112 HA ALA 55 HA ALA 55 -7.420 14.807 -2.022 113 HB1 ALA 55 1HB ALA 55 -8.715 13.598 -3.427 114 HB2 ALA 55 2HB ALA 55 -7.537 12.293 -3.568 115 HB3 ALA 55 3HB ALA 55 -8.576 12.393 -2.147 116 H LEU 56 H LEU 56 -5.300 12.003 -1.705 117 HA LEU 56 HA LEU 56 -6.124 11.425 0.984 118 HB2 LEU 56 1HB LEU 56 -3.526 10.465 -0.096 119 HB3 LEU 56 2HB LEU 56 -4.718 9.621 0.891 120 HG LEU 56 HG LEU 56 -4.874 10.153 -2.074 121 HD11 LEU 56 1HD1 LEU 56 -4.590 7.829 -2.356 122 HD12 LEU 56 2HD1 LEU 56 -4.789 7.517 -0.632 123 HD13 LEU 56 3HD1 LEU 56 -3.341 8.335 -1.218 124 HD21 LEU 56 1HD2 LEU 56 -6.888 9.132 -0.111 125 HD22 LEU 56 2HD2 LEU 56 -6.905 8.573 -1.784 126 HD23 LEU 56 3HD2 LEU 56 -7.093 10.290 -1.425 127 HA PRO 57 HA PRO 57 -3.477 14.068 3.278 128 HB2 PRO 57 1HB PRO 57 -2.783 12.484 5.371 129 HB3 PRO 57 2HB PRO 57 -4.402 13.168 5.179 130 HG2 PRO 57 1HG PRO 57 -3.415 10.420 4.516 131 HG3 PRO 57 2HG PRO 57 -4.929 10.906 5.302 132 HD2 PRO 57 1HD PRO 57 -4.798 10.234 2.682 133 HD3 PRO 57 2HD PRO 57 -5.942 11.442 3.302 134 H ALA 58 H ALA 58 -1.382 14.674 3.294 135 HA ALA 58 HA ALA 58 0.560 13.423 1.802 136 HB1 ALA 58 1HB ALA 58 2.167 14.805 3.335 137 HB2 ALA 58 2HB ALA 58 1.044 15.624 2.249 138 HB3 ALA 58 3HB ALA 58 0.661 15.474 3.964 139 H GLU 59 H GLU 59 -0.246 12.946 5.181 140 HA GLU 59 HA GLU 59 2.026 11.573 6.031 141 HB2 GLU 59 1HB GLU 59 0.427 12.258 7.658 142 HB3 GLU 59 2HB GLU 59 -0.862 11.362 6.868 143 HG2 GLU 59 1HG GLU 59 0.156 10.403 9.012 144 HG3 GLU 59 2HG GLU 59 -0.096 9.318 7.646 145 H LEU 60 H LEU 60 -0.858 10.406 4.361 146 HA LEU 60 HA LEU 60 0.118 7.673 4.370 147 HB2 LEU 60 1HB LEU 60 -2.159 7.639 4.587 148 HB3 LEU 60 2HB LEU 60 -2.386 9.049 3.554 149 HG LEU 60 HG LEU 60 -1.420 6.584 2.232 150 HD11 LEU 60 1HD1 LEU 60 -3.033 5.577 3.672 151 HD12 LEU 60 2HD1 LEU 60 -3.762 5.737 2.075 152 HD13 LEU 60 3HD1 LEU 60 -4.198 6.864 3.360 153 HD21 LEU 60 1HD2 LEU 60 -2.456 9.065 1.482 154 HD22 LEU 60 2HD2 LEU 60 -3.728 7.899 1.117 155 HD23 LEU 60 3HD2 LEU 60 -2.116 7.688 0.434 156 H GLN 61 H GLN 61 -0.320 10.333 2.098 157 HA GLN 61 HA GLN 61 0.323 8.912 -0.250 158 HB2 GLN 61 1HB GLN 61 -0.126 10.870 -1.231 159 HB3 GLN 61 2HB GLN 61 -0.451 11.506 0.376 160 HG2 GLN 61 1HG GLN 61 1.740 12.386 0.567 161 HG3 GLN 61 2HG GLN 61 2.282 11.521 -0.870 162 HE21 GLN 61 1HE2 GLN 61 -0.409 14.484 -1.659 163 HE22 GLN 61 2HE2 GLN 61 -0.739 13.271 -0.473 164 H ARG 62 H ARG 62 2.272 10.280 2.274 165 HA ARG 62 HA ARG 62 4.721 10.194 0.746 166 HB2 ARG 62 1HB ARG 62 5.800 10.985 2.732 167 HB3 ARG 62 2HB ARG 62 4.288 11.866 2.561 168 HG2 ARG 62 1HG ARG 62 3.774 11.295 4.633 169 HG3 ARG 62 2HG ARG 62 3.700 9.609 4.117 170 HD2 ARG 62 1HD ARG 62 5.910 9.195 4.763 171 HD3 ARG 62 2HD ARG 62 6.305 10.912 4.829 172 HE ARG 62 HE ARG 62 4.306 10.396 6.715 173 HH11 ARG 62 1HH1 ARG 62 7.653 9.638 6.126 174 HH12 ARG 62 2HH1 ARG 62 8.048 9.480 7.806 175 HH21 ARG 62 1HH2 ARG 62 4.813 10.190 8.929 176 HH22 ARG 62 2HH2 ARG 62 6.432 9.793 9.399 177 H GLU 63 H GLU 63 2.924 8.083 2.805 178 HA GLU 63 HA GLU 63 5.086 6.367 3.534 179 HB2 GLU 63 1HB GLU 63 3.143 6.371 4.929 180 HB3 GLU 63 2HB GLU 63 2.091 6.007 3.568 181 HG2 GLU 63 1HG GLU 63 2.428 3.815 3.748 182 HG3 GLU 63 2HG GLU 63 4.167 4.009 3.961 183 H LEU 64 H LEU 64 2.916 6.589 0.821 184 HA LEU 64 HA LEU 64 3.585 3.962 -0.189 185 HB2 LEU 64 1HB LEU 64 2.018 4.335 -1.858 186 HB3 LEU 64 2HB LEU 64 1.360 5.200 -0.471 187 HG LEU 64 HG LEU 64 2.701 7.203 -1.666 188 HD11 LEU 64 1HD1 LEU 64 3.453 6.456 -3.649 189 HD12 LEU 64 2HD1 LEU 64 1.789 6.733 -4.161 190 HD13 LEU 64 3HD1 LEU 64 2.311 5.113 -3.699 191 HD21 LEU 64 1HD2 LEU 64 0.149 6.691 -1.062 192 HD22 LEU 64 2HD2 LEU 64 0.039 6.626 -2.821 193 HD23 LEU 64 3HD2 LEU 64 0.644 8.081 -2.028 194 H LYS 65 H LYS 65 4.515 7.293 -0.742 195 HA LYS 65 HA LYS 65 6.054 6.695 -3.104 196 HB2 LYS 65 1HB LYS 65 6.008 9.179 -1.380 197 HB3 LYS 65 2HB LYS 65 6.775 9.042 -2.956 198 HG2 LYS 65 1HG LYS 65 4.756 8.975 -4.080 199 HG3 LYS 65 2HG LYS 65 3.861 8.461 -2.649 200 HD2 LYS 65 1HD LYS 65 3.279 10.594 -2.369 201 HD3 LYS 65 2HD LYS 65 4.962 10.917 -1.945 202 HE2 LYS 65 1HE LYS 65 5.474 11.406 -4.270 203 HE3 LYS 65 2HE LYS 65 3.819 11.014 -4.736 204 HZ1 LYS 65 1HZ LYS 65 3.007 12.878 -3.536 205 HZ2 LYS 65 2HZ LYS 65 4.285 13.429 -4.496 206 HZ3 LYS 65 3HZ LYS 65 4.518 13.185 -2.839 207 H ALA 66 H ALA 66 6.735 7.390 0.301 208 HA ALA 66 HA ALA 66 9.559 7.309 0.055 209 HB1 ALA 66 1HB ALA 66 9.635 7.433 2.399 210 HB2 ALA 66 2HB ALA 66 8.189 8.332 1.939 211 HB3 ALA 66 3HB ALA 66 8.043 6.694 2.574 212 H ALA 67 H ALA 67 7.135 4.889 0.956 213 HA ALA 67 HA ALA 67 8.794 2.819 1.747 214 HB1 ALA 67 1HB ALA 67 6.927 1.321 0.880 215 HB2 ALA 67 2HB ALA 67 6.489 2.533 2.084 216 HB3 ALA 67 3HB ALA 67 6.119 2.808 0.381 217 H TYR 68 H TYR 68 7.919 3.869 -1.497 218 HA TYR 68 HA TYR 68 9.054 1.642 -2.852 219 HB2 TYR 68 1HB TYR 68 7.834 4.205 -3.577 220 HB3 TYR 68 2HB TYR 68 9.113 3.702 -4.677 221 HD1 TYR 68 HD1 TYR 68 6.634 1.627 -2.824 222 HD2 TYR 68 HD2 TYR 68 8.011 3.005 -6.606 223 HE1 TYR 68 HE1 TYR 68 5.063 0.102 -3.944 224 HE2 TYR 68 HE2 TYR 68 6.444 1.484 -7.737 225 HH TYR 68 HH TYR 68 5.264 -0.900 -6.897 226 H ASP 69 H ASP 69 10.339 4.560 -1.520 227 HA ASP 69 HA ASP 69 12.825 4.376 -3.014 228 HB2 ASP 69 1HB ASP 69 11.592 6.541 -2.192 229 HB3 ASP 69 2HB ASP 69 12.430 6.210 -0.678 230 H GLN 70 H GLN 70 11.623 3.790 0.246 231 HA GLN 70 HA GLN 70 13.994 3.400 1.610 232 HB2 GLN 70 1HB GLN 70 11.343 1.985 1.906 233 HB3 GLN 70 2HB GLN 70 12.670 1.807 3.046 234 HG2 GLN 70 1HG GLN 70 11.031 4.245 2.455 235 HG3 GLN 70 2HG GLN 70 11.243 3.403 3.990 236 HE21 GLN 70 1HE2 GLN 70 13.747 6.341 2.868 237 HE22 GLN 70 2HE2 GLN 70 12.395 5.842 1.916 238 H ARG 71 H ARG 71 12.093 0.966 -0.164 239 HA ARG 71 HA ARG 71 14.418 -0.828 -0.069 240 HB2 ARG 71 1HB ARG 71 12.882 -2.634 -0.579 241 HB3 ARG 71 2HB ARG 71 12.288 -1.724 0.804 242 HG2 ARG 71 1HG ARG 71 11.149 -0.545 -1.482 243 HG3 ARG 71 2HG ARG 71 10.991 -2.292 -1.673 244 HD2 ARG 71 1HD ARG 71 10.293 -0.989 0.927 245 HD3 ARG 71 2HD ARG 71 9.148 -0.960 -0.413 246 HE ARG 71 HE ARG 71 9.753 -3.176 1.264 247 HH11 ARG 71 1HH1 ARG 71 8.883 -2.309 -1.994 248 HH12 ARG 71 2HH1 ARG 71 8.128 -3.830 -2.336 249 HH21 ARG 71 1HH2 ARG 71 8.762 -5.183 0.825 250 HH22 ARG 71 2HH2 ARG 71 8.059 -5.464 -0.731 251 H GLN 72 H GLN 72 14.253 1.443 -1.865 252 HA GLN 72 HA GLN 72 14.596 1.994 -4.046 253 HB2 GLN 72 1HB GLN 72 15.886 -0.538 -3.582 254 HB3 GLN 72 2HB GLN 72 15.311 -0.455 -5.242 255 HG2 GLN 72 1HG GLN 72 16.772 1.166 -5.816 256 HG3 GLN 72 2HG GLN 72 16.728 1.924 -4.225 257 HE21 GLN 72 1HE2 GLN 72 19.975 0.730 -3.843 258 HE22 GLN 72 2HE2 GLN 72 18.944 2.097 -4.075 Start of MODEL 5 1 H ILE 40 H ILE 40 4.389 -3.689 -1.041 2 HA ILE 40 HA ILE 40 3.360 -1.669 -2.864 3 HB ILE 40 HB ILE 40 5.484 -0.618 -2.734 4 HG12 ILE 40 1HG1 ILE 40 7.035 -2.258 -1.033 5 HG13 ILE 40 2HG1 ILE 40 6.421 -3.303 -2.309 6 HG21 ILE 40 1HG2 ILE 40 5.211 -1.703 0.040 7 HG22 ILE 40 2HG2 ILE 40 5.569 -0.059 -0.487 8 HG23 ILE 40 3HG2 ILE 40 3.937 -0.705 -0.661 9 HD11 ILE 40 1HD1 ILE 40 8.233 -2.601 -3.413 10 HD12 ILE 40 2HD1 ILE 40 7.255 -1.171 -3.748 11 HD13 ILE 40 3HD1 ILE 40 8.410 -1.158 -2.416 12 H ALA 41 H ALA 41 5.465 -1.270 -4.565 13 HA ALA 41 HA ALA 41 6.359 -1.934 -6.551 14 HB1 ALA 41 1HB ALA 41 6.808 -4.101 -4.768 15 HB2 ALA 41 2HB ALA 41 6.398 -4.760 -6.352 16 HB3 ALA 41 3HB ALA 41 7.741 -3.629 -6.189 17 H LEU 42 H LEU 42 3.341 -2.208 -5.800 18 HA LEU 42 HA LEU 42 2.408 -4.084 -7.796 19 HB2 LEU 42 1HB LEU 42 1.112 -2.285 -5.795 20 HB3 LEU 42 2HB LEU 42 0.158 -2.938 -7.126 21 HG LEU 42 HG LEU 42 1.640 -5.027 -5.790 22 HD11 LEU 42 1HD1 LEU 42 1.103 -3.134 -3.986 23 HD12 LEU 42 2HD1 LEU 42 1.017 -4.857 -3.622 24 HD13 LEU 42 3HD1 LEU 42 -0.454 -3.961 -3.997 25 HD21 LEU 42 1HD2 LEU 42 -1.251 -4.434 -6.366 26 HD22 LEU 42 2HD2 LEU 42 -0.725 -5.894 -5.527 27 HD23 LEU 42 3HD2 LEU 42 -0.186 -5.581 -7.178 28 HA PRO 43 HA PRO 43 1.933 -1.346 -11.192 29 HB2 PRO 43 1HB PRO 43 -0.418 -2.172 -12.268 30 HB3 PRO 43 2HB PRO 43 1.071 -3.119 -12.372 31 HG2 PRO 43 1HG PRO 43 -1.237 -3.419 -10.490 32 HG3 PRO 43 2HG PRO 43 -0.326 -4.672 -11.352 33 HD2 PRO 43 1HD PRO 43 0.114 -4.085 -8.746 34 HD3 PRO 43 2HD PRO 43 1.405 -4.638 -9.831 35 H ALA 44 H ALA 44 -0.196 -1.249 -8.572 36 HA ALA 44 HA ALA 44 -2.215 0.478 -9.365 37 HB1 ALA 44 1HB ALA 44 -2.630 0.865 -7.110 38 HB2 ALA 44 2HB ALA 44 -1.846 -0.716 -7.113 39 HB3 ALA 44 3HB ALA 44 -0.927 0.723 -6.672 40 H PHE 45 H PHE 45 1.110 1.178 -8.441 41 HA PHE 45 HA PHE 45 0.898 3.966 -8.227 42 HB2 PHE 45 1HB PHE 45 3.164 2.087 -8.801 43 HB3 PHE 45 2HB PHE 45 3.417 3.825 -8.918 44 HD1 PHE 45 HD1 PHE 45 1.592 1.608 -6.531 45 HD2 PHE 45 HD2 PHE 45 4.522 4.643 -7.090 46 HE1 PHE 45 HE1 PHE 45 1.939 1.715 -4.098 47 HE2 PHE 45 HE2 PHE 45 4.875 4.755 -4.658 48 HZ PHE 45 HZ PHE 45 3.584 3.289 -3.158 49 H SER 46 H SER 46 0.744 1.923 -10.951 50 HA SER 46 HA SER 46 1.468 4.050 -12.818 51 HB2 SER 46 1HB SER 46 1.349 1.130 -12.922 52 HB3 SER 46 2HB SER 46 0.629 1.896 -14.338 53 HG SER 46 HG SER 46 3.263 1.827 -13.502 54 H GLN 47 H GLN 47 -1.028 3.923 -11.091 55 HA GLN 47 HA GLN 47 -2.833 4.877 -13.118 56 HB2 GLN 47 1HB GLN 47 -3.165 2.379 -13.105 57 HB3 GLN 47 2HB GLN 47 -3.725 2.528 -11.445 58 HG2 GLN 47 1HG GLN 47 -5.758 3.052 -12.127 59 HG3 GLN 47 2HG GLN 47 -5.134 4.390 -13.090 60 HE21 GLN 47 1HE2 GLN 47 -4.692 2.153 -15.975 61 HE22 GLN 47 2HE2 GLN 47 -3.680 3.153 -14.995 62 H VAL 48 H VAL 48 -1.692 6.292 -11.120 63 HA VAL 48 HA VAL 48 -3.908 6.693 -9.216 64 HB VAL 48 HB VAL 48 -1.660 7.891 -8.082 65 HG11 VAL 48 1HG1 VAL 48 -2.267 6.674 -6.276 66 HG12 VAL 48 2HG1 VAL 48 -3.684 6.322 -7.268 67 HG13 VAL 48 3HG1 VAL 48 -2.354 5.166 -7.185 68 HG21 VAL 48 1HG2 VAL 48 -0.320 6.555 -9.725 69 HG22 VAL 48 2HG2 VAL 48 0.060 6.238 -8.032 70 HG23 VAL 48 3HG2 VAL 48 -0.930 5.097 -8.942 71 H ASP 49 H ASP 49 -4.912 8.221 -10.559 72 HA ASP 49 HA ASP 49 -3.765 10.369 -11.853 73 HB2 ASP 49 1HB ASP 49 -6.432 9.638 -10.942 74 HB3 ASP 49 2HB ASP 49 -6.175 11.380 -10.906 75 HA PRO 50 HA PRO 50 -2.396 13.265 -8.859 76 HB2 PRO 50 1HB PRO 50 -3.128 15.635 -9.963 77 HB3 PRO 50 2HB PRO 50 -1.810 14.644 -10.600 78 HG2 PRO 50 1HG PRO 50 -4.641 14.868 -11.548 79 HG3 PRO 50 2HG PRO 50 -3.145 14.814 -12.497 80 HD2 PRO 50 1HD PRO 50 -4.739 12.651 -12.165 81 HD3 PRO 50 2HD PRO 50 -2.976 12.521 -12.334 82 H GLU 51 H GLU 51 -5.675 14.031 -10.032 83 HA GLU 51 HA GLU 51 -6.503 15.602 -7.892 84 HB2 GLU 51 1HB GLU 51 -7.727 14.302 -10.147 85 HB3 GLU 51 2HB GLU 51 -8.749 14.113 -8.729 86 HG2 GLU 51 1HG GLU 51 -8.547 16.598 -8.391 87 HG3 GLU 51 2HG GLU 51 -7.791 16.668 -9.982 88 H VAL 52 H VAL 52 -5.973 12.211 -8.060 89 HA VAL 52 HA VAL 52 -7.577 11.638 -5.699 90 HB VAL 52 HB VAL 52 -5.716 9.621 -6.862 91 HG11 VAL 52 1HG1 VAL 52 -8.448 9.614 -5.614 92 HG12 VAL 52 2HG1 VAL 52 -7.799 8.205 -6.455 93 HG13 VAL 52 3HG1 VAL 52 -6.970 8.845 -5.035 94 HG21 VAL 52 1HG2 VAL 52 -6.598 10.564 -8.870 95 HG22 VAL 52 2HG2 VAL 52 -7.460 9.056 -8.568 96 HG23 VAL 52 3HG2 VAL 52 -8.230 10.600 -8.204 97 H PHE 53 H PHE 53 -4.167 11.675 -6.670 98 HA PHE 53 HA PHE 53 -3.012 10.735 -4.336 99 HB2 PHE 53 1HB PHE 53 -2.043 11.647 -6.695 100 HB3 PHE 53 2HB PHE 53 -1.609 12.988 -5.640 101 HD1 PHE 53 HD1 PHE 53 -0.541 9.935 -6.933 102 HD2 PHE 53 HD2 PHE 53 -0.495 12.235 -3.352 103 HE1 PHE 53 HE1 PHE 53 1.425 8.676 -6.154 104 HE2 PHE 53 HE2 PHE 53 1.471 10.981 -2.568 105 HZ PHE 53 HZ PHE 53 2.434 9.200 -3.969 106 H ALA 54 H ALA 54 -3.751 14.107 -5.202 107 HA ALA 54 HA ALA 54 -2.915 15.187 -2.714 108 HB1 ALA 54 1HB ALA 54 -4.212 17.208 -3.480 109 HB2 ALA 54 2HB ALA 54 -2.953 16.645 -4.580 110 HB3 ALA 54 3HB ALA 54 -4.646 16.283 -4.918 111 H ALA 55 H ALA 55 -5.743 13.542 -3.708 112 HA ALA 55 HA ALA 55 -7.654 14.683 -1.984 113 HB1 ALA 55 1HB ALA 55 -7.692 12.754 -3.923 114 HB2 ALA 55 2HB ALA 55 -7.977 11.818 -2.455 115 HB3 ALA 55 3HB ALA 55 -9.041 13.164 -2.863 116 H LEU 56 H LEU 56 -5.315 12.078 -1.530 117 HA LEU 56 HA LEU 56 -6.263 11.514 1.146 118 HB2 LEU 56 1HB LEU 56 -4.124 10.420 -0.628 119 HB3 LEU 56 2HB LEU 56 -4.078 10.083 1.101 120 HG LEU 56 HG LEU 56 -6.419 9.410 -0.675 121 HD11 LEU 56 1HD1 LEU 56 -4.614 7.305 0.362 122 HD12 LEU 56 2HD1 LEU 56 -4.042 8.257 -1.008 123 HD13 LEU 56 3HD1 LEU 56 -5.558 7.363 -1.128 124 HD21 LEU 56 1HD2 LEU 56 -5.782 8.119 1.937 125 HD22 LEU 56 2HD2 LEU 56 -7.338 8.333 1.134 126 HD23 LEU 56 3HD2 LEU 56 -6.557 9.704 1.924 127 HA PRO 57 HA PRO 57 -3.594 14.140 3.431 128 HB2 PRO 57 1HB PRO 57 -2.867 12.562 5.518 129 HB3 PRO 57 2HB PRO 57 -4.492 13.234 5.342 130 HG2 PRO 57 1HG PRO 57 -3.492 10.494 4.669 131 HG3 PRO 57 2HG PRO 57 -5.001 10.968 5.470 132 HD2 PRO 57 1HD PRO 57 -4.891 10.296 2.849 133 HD3 PRO 57 2HD PRO 57 -6.038 11.496 3.480 134 H ALA 58 H ALA 58 -1.479 14.736 3.568 135 HA ALA 58 HA ALA 58 0.461 13.595 1.995 136 HB1 ALA 58 1HB ALA 58 1.176 15.063 4.512 137 HB2 ALA 58 2HB ALA 58 1.993 15.081 2.948 138 HB3 ALA 58 3HB ALA 58 0.434 15.884 3.138 139 H GLU 59 H GLU 59 -0.291 12.908 5.365 140 HA GLU 59 HA GLU 59 1.944 11.423 6.076 141 HB2 GLU 59 1HB GLU 59 -0.942 11.150 6.912 142 HB3 GLU 59 2HB GLU 59 0.357 10.223 7.647 143 HG2 GLU 59 1HG GLU 59 0.533 13.199 7.530 144 HG3 GLU 59 2HG GLU 59 -0.460 12.416 8.758 145 H LEU 60 H LEU 60 -0.933 10.452 4.287 146 HA LEU 60 HA LEU 60 -0.044 7.696 4.118 147 HB2 LEU 60 1HB LEU 60 -2.397 9.118 2.882 148 HB3 LEU 60 2HB LEU 60 -2.083 7.388 2.750 149 HG LEU 60 HG LEU 60 -2.561 8.808 5.366 150 HD11 LEU 60 1HD1 LEU 60 -4.661 7.037 4.432 151 HD12 LEU 60 2HD1 LEU 60 -4.433 8.428 3.373 152 HD13 LEU 60 3HD1 LEU 60 -4.765 8.671 5.088 153 HD21 LEU 60 1HD2 LEU 60 -1.368 6.441 4.997 154 HD22 LEU 60 2HD2 LEU 60 -3.053 5.919 4.974 155 HD23 LEU 60 3HD2 LEU 60 -2.417 6.786 6.373 156 H GLN 61 H GLN 61 -0.344 10.516 2.015 157 HA GLN 61 HA GLN 61 0.343 9.258 -0.401 158 HB2 GLN 61 1HB GLN 61 -0.031 11.299 -1.224 159 HB3 GLN 61 2HB GLN 61 -0.307 11.847 0.424 160 HG2 GLN 61 1HG GLN 61 1.936 12.575 0.652 161 HG3 GLN 61 2HG GLN 61 2.413 11.780 -0.848 162 HE21 GLN 61 1HE2 GLN 61 -0.104 14.937 -1.415 163 HE22 GLN 61 2HE2 GLN 61 -0.503 13.662 -0.320 164 H ARG 62 H ARG 62 2.258 10.339 2.282 165 HA ARG 62 HA ARG 62 4.754 10.262 0.831 166 HB2 ARG 62 1HB ARG 62 5.794 10.876 2.886 167 HB3 ARG 62 2HB ARG 62 4.299 11.797 2.775 168 HG2 ARG 62 1HG ARG 62 3.250 10.526 4.422 169 HG3 ARG 62 2HG ARG 62 4.416 9.208 4.275 170 HD2 ARG 62 1HD ARG 62 5.483 10.099 6.014 171 HD3 ARG 62 2HD ARG 62 5.955 11.417 4.943 172 HE ARG 62 HE ARG 62 3.957 11.493 7.025 173 HH11 ARG 62 1HH1 ARG 62 5.179 12.983 4.125 174 HH12 ARG 62 2HH1 ARG 62 4.477 14.529 4.468 175 HH21 ARG 62 1HH2 ARG 62 3.028 13.524 7.487 176 HH22 ARG 62 2HH2 ARG 62 3.255 14.837 6.381 177 H GLU 63 H GLU 63 2.813 8.093 2.705 178 HA GLU 63 HA GLU 63 4.870 6.228 3.346 179 HB2 GLU 63 1HB GLU 63 2.883 6.215 4.679 180 HB3 GLU 63 2HB GLU 63 1.863 5.997 3.264 181 HG2 GLU 63 1HG GLU 63 2.162 3.780 3.229 182 HG3 GLU 63 2HG GLU 63 3.870 3.900 3.650 183 H LEU 64 H LEU 64 2.802 6.748 0.596 184 HA LEU 64 HA LEU 64 3.389 4.177 -0.591 185 HB2 LEU 64 1HB LEU 64 1.887 4.736 -2.259 186 HB3 LEU 64 2HB LEU 64 1.235 5.557 -0.843 187 HG LEU 64 HG LEU 64 2.705 7.553 -1.868 188 HD11 LEU 64 1HD1 LEU 64 2.388 5.591 -4.017 189 HD12 LEU 64 2HD1 LEU 64 3.505 6.949 -3.870 190 HD13 LEU 64 3HD1 LEU 64 1.856 7.221 -4.433 191 HD21 LEU 64 1HD2 LEU 64 0.082 7.071 -1.455 192 HD22 LEU 64 2HD2 LEU 64 0.105 7.222 -3.212 193 HD23 LEU 64 3HD2 LEU 64 0.708 8.540 -2.205 194 H LYS 65 H LYS 65 4.506 7.482 -0.834 195 HA LYS 65 HA LYS 65 6.095 6.989 -3.192 196 HB2 LYS 65 1HB LYS 65 6.080 9.347 -1.298 197 HB3 LYS 65 2HB LYS 65 6.911 9.286 -2.847 198 HG2 LYS 65 1HG LYS 65 4.944 9.391 -4.057 199 HG3 LYS 65 2HG LYS 65 3.964 8.811 -2.707 200 HD2 LYS 65 1HD LYS 65 3.440 10.953 -2.351 201 HD3 LYS 65 2HD LYS 65 5.084 11.142 -1.737 202 HE2 LYS 65 1HE LYS 65 5.867 11.878 -3.872 203 HE3 LYS 65 2HE LYS 65 4.330 11.475 -4.635 204 HZ1 LYS 65 1HZ LYS 65 3.795 13.589 -4.276 205 HZ2 LYS 65 2HZ LYS 65 5.090 13.843 -3.219 206 HZ3 LYS 65 3HZ LYS 65 3.641 13.192 -2.639 207 H ALA 66 H ALA 66 6.699 7.482 0.268 208 HA ALA 66 HA ALA 66 9.511 7.290 0.130 209 HB1 ALA 66 1HB ALA 66 8.106 8.196 2.040 210 HB2 ALA 66 2HB ALA 66 7.865 6.516 2.521 211 HB3 ALA 66 3HB ALA 66 9.491 7.197 2.481 212 H ALA 67 H ALA 67 6.987 4.877 0.725 213 HA ALA 67 HA ALA 67 8.543 2.696 1.403 214 HB1 ALA 67 1HB ALA 67 6.142 2.608 1.535 215 HB2 ALA 67 2HB ALA 67 6.001 2.765 -0.216 216 HB3 ALA 67 3HB ALA 67 6.707 1.309 0.485 217 H TYR 68 H TYR 68 7.778 3.965 -1.806 218 HA TYR 68 HA TYR 68 8.976 1.854 -3.266 219 HB2 TYR 68 1HB TYR 68 7.810 4.475 -3.849 220 HB3 TYR 68 2HB TYR 68 9.139 4.052 -4.922 221 HD1 TYR 68 HD1 TYR 68 6.429 2.003 -3.363 222 HD2 TYR 68 HD2 TYR 68 8.266 3.369 -6.949 223 HE1 TYR 68 HE1 TYR 68 4.909 0.583 -4.675 224 HE2 TYR 68 HE2 TYR 68 6.750 1.954 -8.271 225 HH TYR 68 HH TYR 68 5.107 0.469 -8.222 226 H ASP 69 H ASP 69 10.231 4.650 -1.668 227 HA ASP 69 HA ASP 69 12.771 4.567 -3.066 228 HB2 ASP 69 1HB ASP 69 11.974 6.747 -2.438 229 HB3 ASP 69 2HB ASP 69 11.764 6.244 -0.763 230 H GLN 70 H GLN 70 11.453 3.690 0.084 231 HA GLN 70 HA GLN 70 13.765 3.131 1.482 232 HB2 GLN 70 1HB GLN 70 11.098 1.718 1.540 233 HB3 GLN 70 2HB GLN 70 12.380 1.423 2.707 234 HG2 GLN 70 1HG GLN 70 10.774 3.918 2.289 235 HG3 GLN 70 2HG GLN 70 10.919 2.930 3.742 236 HE21 GLN 70 1HE2 GLN 70 13.462 5.956 3.033 237 HE22 GLN 70 2HE2 GLN 70 12.135 5.572 1.996 238 H ARG 71 H ARG 71 11.909 0.901 -0.585 239 HA ARG 71 HA ARG 71 14.216 -0.918 -0.588 240 HB2 ARG 71 1HB ARG 71 12.569 -2.566 -1.553 241 HB3 ARG 71 2HB ARG 71 12.238 -2.050 0.095 242 HG2 ARG 71 1HG ARG 71 10.897 -0.315 -1.748 243 HG3 ARG 71 2HG ARG 71 10.506 -1.999 -2.106 244 HD2 ARG 71 1HD ARG 71 10.445 -1.053 0.723 245 HD3 ARG 71 2HD ARG 71 9.109 -0.640 -0.351 246 HE ARG 71 HE ARG 71 9.483 -3.345 -0.652 247 HH11 ARG 71 1HH1 ARG 71 8.762 -1.183 1.980 248 HH12 ARG 71 2HH1 ARG 71 7.855 -2.361 2.871 249 HH21 ARG 71 1HH2 ARG 71 8.291 -4.904 0.511 250 HH22 ARG 71 2HH2 ARG 71 7.589 -4.477 2.035 251 H GLN 72 H GLN 72 13.981 1.565 -2.177 252 HA GLN 72 HA GLN 72 14.400 2.323 -4.281 253 HB2 GLN 72 1HB GLN 72 15.803 -0.173 -3.983 254 HB3 GLN 72 2HB GLN 72 15.290 0.029 -5.653 255 HG2 GLN 72 1HG GLN 72 16.842 2.074 -4.083 256 HG3 GLN 72 2HG GLN 72 17.554 0.903 -5.192 257 HE21 GLN 72 1HE2 GLN 72 16.707 4.318 -6.712 258 HE22 GLN 72 2HE2 GLN 72 17.300 3.920 -5.139 Start of MODEL 6 1 H ILE 40 H ILE 40 3.641 -1.037 -3.993 2 HA ILE 40 HA ILE 40 4.465 -2.513 -1.615 3 HB ILE 40 HB ILE 40 4.863 -0.390 -0.577 4 HG12 ILE 40 1HG1 ILE 40 4.413 1.581 -2.462 5 HG13 ILE 40 2HG1 ILE 40 2.999 0.547 -2.627 6 HG21 ILE 40 1HG2 ILE 40 6.428 0.653 -2.243 7 HG22 ILE 40 2HG2 ILE 40 6.647 -1.077 -1.985 8 HG23 ILE 40 3HG2 ILE 40 5.816 -0.500 -3.429 9 HD11 ILE 40 1HD1 ILE 40 2.570 2.331 -1.060 10 HD12 ILE 40 2HD1 ILE 40 2.575 0.777 -0.224 11 HD13 ILE 40 3HD1 ILE 40 3.967 1.852 -0.096 12 H ALA 41 H ALA 41 1.644 -1.200 -3.042 13 HA ALA 41 HA ALA 41 -0.067 -2.275 -1.081 14 HB1 ALA 41 1HB ALA 41 0.493 -0.546 0.394 15 HB2 ALA 41 2HB ALA 41 0.485 0.668 -0.886 16 HB3 ALA 41 3HB ALA 41 -1.033 -0.034 -0.327 17 H LEU 42 H LEU 42 0.294 0.259 -3.530 18 HA LEU 42 HA LEU 42 -2.069 -0.785 -4.891 19 HB2 LEU 42 1HB LEU 42 -3.073 1.365 -5.173 20 HB3 LEU 42 2HB LEU 42 -2.818 1.083 -3.453 21 HG LEU 42 HG LEU 42 -0.610 2.531 -4.664 22 HD11 LEU 42 1HD1 LEU 42 -1.775 4.607 -5.080 23 HD12 LEU 42 2HD1 LEU 42 -3.323 3.845 -4.714 24 HD13 LEU 42 3HD1 LEU 42 -2.408 3.344 -6.136 25 HD21 LEU 42 1HD2 LEU 42 -2.399 2.713 -2.293 26 HD22 LEU 42 2HD2 LEU 42 -1.487 4.143 -2.775 27 HD23 LEU 42 3HD2 LEU 42 -0.639 2.647 -2.380 28 HA PRO 43 HA PRO 43 0.366 -0.210 -8.502 29 HB2 PRO 43 1HB PRO 43 -1.582 0.119 -10.365 30 HB3 PRO 43 2HB PRO 43 -1.226 -1.441 -9.612 31 HG2 PRO 43 1HG PRO 43 -3.387 0.527 -8.964 32 HG3 PRO 43 2HG PRO 43 -3.481 -1.240 -9.083 33 HD2 PRO 43 1HD PRO 43 -3.311 0.053 -6.710 34 HD3 PRO 43 2HD PRO 43 -2.606 -1.555 -6.974 35 H ALA 44 H ALA 44 0.663 2.046 -7.180 36 HA ALA 44 HA ALA 44 -0.418 4.301 -8.649 37 HB1 ALA 44 1HB ALA 44 0.580 3.902 -6.047 38 HB2 ALA 44 2HB ALA 44 1.653 5.062 -6.831 39 HB3 ALA 44 3HB ALA 44 -0.079 5.383 -6.743 40 H PHE 45 H PHE 45 1.637 6.095 -8.668 41 HA PHE 45 HA PHE 45 3.322 6.838 -10.004 42 HB2 PHE 45 1HB PHE 45 4.529 4.086 -9.771 43 HB3 PHE 45 2HB PHE 45 5.358 5.629 -9.943 44 HD1 PHE 45 HD1 PHE 45 5.807 7.013 -8.056 45 HD2 PHE 45 HD2 PHE 45 3.524 3.447 -7.627 46 HE1 PHE 45 HE1 PHE 45 6.039 7.163 -5.611 47 HE2 PHE 45 HE2 PHE 45 3.750 3.592 -5.181 48 HZ PHE 45 HZ PHE 45 5.008 5.452 -4.170 49 H SER 46 H SER 46 1.009 5.340 -11.184 50 HA SER 46 HA SER 46 2.270 4.557 -13.730 51 HB2 SER 46 1HB SER 46 0.169 3.313 -12.134 52 HB3 SER 46 2HB SER 46 -0.325 3.575 -13.806 53 HG SER 46 HG SER 46 0.913 1.981 -14.348 54 H GLN 47 H GLN 47 -1.089 5.356 -12.935 55 HA GLN 47 HA GLN 47 -1.190 7.947 -13.910 56 HB2 GLN 47 1HB GLN 47 -0.954 5.968 -16.002 57 HB3 GLN 47 2HB GLN 47 -2.481 6.829 -16.135 58 HG2 GLN 47 1HG GLN 47 -0.131 8.522 -15.656 59 HG3 GLN 47 2HG GLN 47 -0.148 7.670 -17.199 60 HE21 GLN 47 1HE2 GLN 47 -3.209 10.284 -16.425 61 HE22 GLN 47 2HE2 GLN 47 -2.546 9.315 -15.158 62 H VAL 48 H VAL 48 -2.999 8.695 -13.043 63 HA VAL 48 HA VAL 48 -5.488 7.222 -13.316 64 HB VAL 48 HB VAL 48 -4.397 7.958 -10.596 65 HG11 VAL 48 1HG1 VAL 48 -7.061 6.799 -11.403 66 HG12 VAL 48 2HG1 VAL 48 -6.476 6.927 -9.743 67 HG13 VAL 48 3HG1 VAL 48 -6.771 8.385 -10.690 68 HG21 VAL 48 1HG2 VAL 48 -3.361 5.947 -11.290 69 HG22 VAL 48 2HG2 VAL 48 -4.675 5.473 -10.213 70 HG23 VAL 48 3HG2 VAL 48 -4.866 5.316 -11.959 71 H ASP 49 H ASP 49 -4.387 9.836 -11.165 72 HA ASP 49 HA ASP 49 -5.331 11.987 -12.661 73 HB2 ASP 49 1HB ASP 49 -7.474 10.511 -11.762 74 HB3 ASP 49 2HB ASP 49 -7.323 11.756 -10.525 75 HA PRO 50 HA PRO 50 -3.068 13.973 -9.450 76 HB2 PRO 50 1HB PRO 50 -3.765 16.544 -9.975 77 HB3 PRO 50 2HB PRO 50 -2.640 15.628 -10.985 78 HG2 PRO 50 1HG PRO 50 -5.554 16.171 -11.406 79 HG3 PRO 50 2HG PRO 50 -4.225 16.224 -12.579 80 HD2 PRO 50 1HD PRO 50 -5.919 14.120 -12.390 81 HD3 PRO 50 2HD PRO 50 -4.217 13.936 -12.863 82 H GLU 51 H GLU 51 -6.452 13.892 -9.614 83 HA GLU 51 HA GLU 51 -6.842 15.468 -7.192 84 HB2 GLU 51 1HB GLU 51 -8.455 14.787 -9.441 85 HB3 GLU 51 2HB GLU 51 -9.237 14.154 -8.000 86 HG2 GLU 51 1HG GLU 51 -8.256 16.978 -8.108 87 HG3 GLU 51 2HG GLU 51 -9.822 16.526 -8.780 88 H VAL 52 H VAL 52 -6.142 12.298 -8.028 89 HA VAL 52 HA VAL 52 -7.578 11.070 -5.821 90 HB VAL 52 HB VAL 52 -5.498 9.628 -7.416 91 HG11 VAL 52 1HG1 VAL 52 -8.000 8.947 -5.933 92 HG12 VAL 52 2HG1 VAL 52 -7.414 7.876 -7.207 93 HG13 VAL 52 3HG1 VAL 52 -6.393 8.230 -5.812 94 HG21 VAL 52 1HG2 VAL 52 -6.527 10.412 -9.283 95 HG22 VAL 52 2HG2 VAL 52 -7.648 9.104 -8.907 96 HG23 VAL 52 3HG2 VAL 52 -8.037 10.759 -8.440 97 H PHE 53 H PHE 53 -4.165 11.347 -6.826 98 HA PHE 53 HA PHE 53 -3.081 10.359 -4.430 99 HB2 PHE 53 1HB PHE 53 -2.029 10.929 -6.830 100 HB3 PHE 53 2HB PHE 53 -1.527 12.376 -5.962 101 HD1 PHE 53 HD1 PHE 53 -0.522 9.215 -6.897 102 HD2 PHE 53 HD2 PHE 53 -0.552 11.793 -3.510 103 HE1 PHE 53 HE1 PHE 53 1.374 7.974 -5.939 104 HE2 PHE 53 HE2 PHE 53 1.345 10.557 -2.548 105 HZ PHE 53 HZ PHE 53 2.311 8.645 -3.763 106 H ALA 54 H ALA 54 -3.826 13.647 -5.491 107 HA ALA 54 HA ALA 54 -2.746 14.901 -3.161 108 HB1 ALA 54 1HB ALA 54 -2.995 16.024 -5.367 109 HB2 ALA 54 2HB ALA 54 -4.740 16.041 -5.111 110 HB3 ALA 54 3HB ALA 54 -3.681 16.933 -4.020 111 H ALA 55 H ALA 55 -5.699 13.321 -3.891 112 HA ALA 55 HA ALA 55 -7.421 14.666 -2.096 113 HB1 ALA 55 1HB ALA 55 -8.827 13.407 -3.271 114 HB2 ALA 55 2HB ALA 55 -7.531 12.331 -3.795 115 HB3 ALA 55 3HB ALA 55 -8.342 12.050 -2.254 116 H LEU 56 H LEU 56 -5.219 11.940 -1.730 117 HA LEU 56 HA LEU 56 -6.063 11.370 0.962 118 HB2 LEU 56 1HB LEU 56 -3.451 10.419 -0.085 119 HB3 LEU 56 2HB LEU 56 -4.651 9.574 0.891 120 HG LEU 56 HG LEU 56 -4.781 10.088 -2.079 121 HD11 LEU 56 1HD1 LEU 56 -4.460 7.765 -2.347 122 HD12 LEU 56 2HD1 LEU 56 -4.654 7.462 -0.621 123 HD13 LEU 56 3HD1 LEU 56 -3.221 8.302 -1.213 124 HD21 LEU 56 1HD2 LEU 56 -6.818 9.237 -0.106 125 HD22 LEU 56 2HD2 LEU 56 -6.763 8.356 -1.633 126 HD23 LEU 56 3HD2 LEU 56 -7.004 10.103 -1.631 127 HA PRO 57 HA PRO 57 -3.449 14.079 3.218 128 HB2 PRO 57 1HB PRO 57 -2.758 12.540 5.345 129 HB3 PRO 57 2HB PRO 57 -4.379 13.210 5.131 130 HG2 PRO 57 1HG PRO 57 -3.373 10.456 4.526 131 HG3 PRO 57 2HG PRO 57 -4.893 10.948 5.294 132 HD2 PRO 57 1HD PRO 57 -4.743 10.227 2.688 133 HD3 PRO 57 2HD PRO 57 -5.898 11.439 3.278 134 H ALA 58 H ALA 58 -1.353 14.694 3.264 135 HA ALA 58 HA ALA 58 0.606 13.437 1.796 136 HB1 ALA 58 1HB ALA 58 1.937 14.876 3.830 137 HB2 ALA 58 2HB ALA 58 1.580 15.391 2.180 138 HB3 ALA 58 3HB ALA 58 0.434 15.731 3.478 139 H GLU 59 H GLU 59 -0.242 12.974 5.163 140 HA GLU 59 HA GLU 59 2.034 11.626 6.050 141 HB2 GLU 59 1HB GLU 59 0.296 12.382 7.579 142 HB3 GLU 59 2HB GLU 59 -0.850 11.252 6.871 143 HG2 GLU 59 1HG GLU 59 0.056 10.494 9.029 144 HG3 GLU 59 2HG GLU 59 0.392 9.378 7.706 145 H LEU 60 H LEU 60 -0.844 10.420 4.391 146 HA LEU 60 HA LEU 60 0.161 7.697 4.418 147 HB2 LEU 60 1HB LEU 60 -2.114 7.640 4.644 148 HB3 LEU 60 2HB LEU 60 -2.361 9.041 3.603 149 HG LEU 60 HG LEU 60 -1.381 6.563 2.306 150 HD11 LEU 60 1HD1 LEU 60 -4.172 6.871 3.395 151 HD12 LEU 60 2HD1 LEU 60 -3.015 5.590 3.755 152 HD13 LEU 60 3HD1 LEU 60 -3.717 5.716 2.143 153 HD21 LEU 60 1HD2 LEU 60 -3.666 7.852 1.139 154 HD22 LEU 60 2HD2 LEU 60 -2.034 7.668 0.495 155 HD23 LEU 60 3HD2 LEU 60 -2.425 9.043 1.529 156 H GLN 61 H GLN 61 -0.307 10.336 2.128 157 HA GLN 61 HA GLN 61 0.333 8.905 -0.213 158 HB2 GLN 61 1HB GLN 61 -0.141 10.854 -1.199 159 HB3 GLN 61 2HB GLN 61 -0.439 11.506 0.407 160 HG2 GLN 61 1HG GLN 61 1.753 12.386 0.555 161 HG3 GLN 61 2HG GLN 61 2.275 11.505 -0.880 162 HE21 GLN 61 1HE2 GLN 61 -0.427 14.455 -1.670 163 HE22 GLN 61 2HE2 GLN 61 -0.743 13.255 -0.469 164 H ARG 62 H ARG 62 2.289 10.321 2.285 165 HA ARG 62 HA ARG 62 4.731 10.228 0.749 166 HB2 ARG 62 1HB ARG 62 5.800 11.119 2.655 167 HB3 ARG 62 2HB ARG 62 4.214 11.878 2.619 168 HG2 ARG 62 1HG ARG 62 4.103 11.297 4.769 169 HG3 ARG 62 2HG ARG 62 3.747 9.679 4.162 170 HD2 ARG 62 1HD ARG 62 6.067 9.057 4.320 171 HD3 ARG 62 2HD ARG 62 6.519 10.704 4.754 172 HE ARG 62 HE ARG 62 4.661 9.788 6.628 173 HH11 ARG 62 1HH1 ARG 62 7.918 9.125 5.594 174 HH12 ARG 62 2HH1 ARG 62 8.436 8.563 7.149 175 HH21 ARG 62 1HH2 ARG 62 5.330 9.049 8.680 176 HH22 ARG 62 2HH2 ARG 62 6.963 8.519 8.903 177 H GLU 63 H GLU 63 2.960 8.126 2.845 178 HA GLU 63 HA GLU 63 5.135 6.424 3.564 179 HB2 GLU 63 1HB GLU 63 3.202 6.432 4.974 180 HB3 GLU 63 2HB GLU 63 2.143 6.046 3.626 181 HG2 GLU 63 1HG GLU 63 2.580 3.848 3.734 182 HG3 GLU 63 2HG GLU 63 4.278 4.096 4.139 183 H LEU 64 H LEU 64 2.937 6.612 0.871 184 HA LEU 64 HA LEU 64 3.611 3.981 -0.125 185 HB2 LEU 64 1HB LEU 64 2.022 4.329 -1.774 186 HB3 LEU 64 2HB LEU 64 1.378 5.218 -0.396 187 HG LEU 64 HG LEU 64 2.713 7.198 -1.643 188 HD11 LEU 64 1HD1 LEU 64 1.583 6.387 -4.098 189 HD12 LEU 64 2HD1 LEU 64 2.625 5.077 -3.545 190 HD13 LEU 64 3HD1 LEU 64 3.278 6.705 -3.727 191 HD21 LEU 64 1HD2 LEU 64 0.654 8.077 -1.994 192 HD22 LEU 64 2HD2 LEU 64 0.168 6.708 -0.992 193 HD23 LEU 64 3HD2 LEU 64 0.032 6.609 -2.749 194 H LYS 65 H LYS 65 4.573 7.295 -0.654 195 HA LYS 65 HA LYS 65 6.065 6.708 -3.052 196 HB2 LYS 65 1HB LYS 65 6.058 9.177 -1.305 197 HB3 LYS 65 2HB LYS 65 6.813 9.048 -2.888 198 HG2 LYS 65 1HG LYS 65 4.784 9.005 -3.998 199 HG3 LYS 65 2HG LYS 65 3.895 8.491 -2.562 200 HD2 LYS 65 1HD LYS 65 3.314 10.641 -2.348 201 HD3 LYS 65 2HD LYS 65 4.969 10.906 -1.795 202 HE2 LYS 65 1HE LYS 65 5.676 11.546 -3.978 203 HE3 LYS 65 2HE LYS 65 4.150 11.026 -4.690 204 HZ1 LYS 65 1HZ LYS 65 3.485 12.865 -2.749 205 HZ2 LYS 65 2HZ LYS 65 3.447 13.096 -4.424 206 HZ3 LYS 65 3HZ LYS 65 4.824 13.530 -3.542 207 H ALA 66 H ALA 66 6.851 7.527 0.317 208 HA ALA 66 HA ALA 66 9.649 7.368 0.037 209 HB1 ALA 66 1HB ALA 66 9.766 7.505 2.374 210 HB2 ALA 66 2HB ALA 66 8.300 8.389 1.947 211 HB3 ALA 66 3HB ALA 66 8.186 6.749 2.584 212 H ALA 67 H ALA 67 7.239 4.963 1.032 213 HA ALA 67 HA ALA 67 8.884 2.884 1.785 214 HB1 ALA 67 1HB ALA 67 6.251 2.774 0.323 215 HB2 ALA 67 2HB ALA 67 7.037 1.380 1.066 216 HB3 ALA 67 3HB ALA 67 6.508 2.732 2.067 217 H TYR 68 H TYR 68 7.876 3.810 -1.480 218 HA TYR 68 HA TYR 68 8.966 1.635 -2.862 219 HB2 TYR 68 1HB TYR 68 7.946 4.289 -3.525 220 HB3 TYR 68 2HB TYR 68 9.240 3.773 -4.600 221 HD1 TYR 68 HD1 TYR 68 8.827 2.220 -6.315 222 HD2 TYR 68 HD2 TYR 68 5.939 2.758 -3.237 223 HE1 TYR 68 HE1 TYR 68 7.232 0.839 -7.579 224 HE2 TYR 68 HE2 TYR 68 4.336 1.377 -4.492 225 HH TYR 68 HH TYR 68 4.468 0.749 -7.571 226 H ASP 69 H ASP 69 10.431 4.568 -1.637 227 HA ASP 69 HA ASP 69 12.937 4.110 -3.002 228 HB2 ASP 69 1HB ASP 69 12.219 6.402 -2.599 229 HB3 ASP 69 2HB ASP 69 12.166 6.106 -0.863 230 H GLN 70 H GLN 70 11.680 3.834 0.295 231 HA GLN 70 HA GLN 70 14.005 3.219 1.654 232 HB2 GLN 70 1HB GLN 70 11.209 2.160 2.077 233 HB3 GLN 70 2HB GLN 70 12.527 1.931 3.218 234 HG2 GLN 70 1HG GLN 70 11.160 4.480 2.434 235 HG3 GLN 70 2HG GLN 70 11.291 3.746 4.032 236 HE21 GLN 70 1HE2 GLN 70 14.047 6.341 2.731 237 HE22 GLN 70 2HE2 GLN 70 12.605 5.960 1.859 238 H ARG 71 H ARG 71 11.775 0.961 0.041 239 HA ARG 71 HA ARG 71 13.316 -1.351 0.582 240 HB2 ARG 71 1HB ARG 71 11.320 -0.902 -1.645 241 HB3 ARG 71 2HB ARG 71 11.888 -2.459 -1.057 242 HG2 ARG 71 1HG ARG 71 10.542 -2.421 0.751 243 HG3 ARG 71 2HG ARG 71 10.688 -0.675 0.958 244 HD2 ARG 71 1HD ARG 71 8.775 -0.324 -0.121 245 HD3 ARG 71 2HD ARG 71 9.316 -1.288 -1.494 246 HE ARG 71 HE ARG 71 8.061 -3.034 -0.714 247 HH11 ARG 71 1HH1 ARG 71 8.465 -0.697 1.834 248 HH12 ARG 71 2HH1 ARG 71 7.358 -1.484 2.909 249 HH21 ARG 71 1HH2 ARG 71 6.601 -4.080 0.692 250 HH22 ARG 71 2HH2 ARG 71 6.299 -3.409 2.259 251 H GLN 72 H GLN 72 13.601 1.156 -1.749 252 HA GLN 72 HA GLN 72 14.951 -0.242 -3.795 253 HB2 GLN 72 1HB GLN 72 14.088 2.377 -3.366 254 HB3 GLN 72 2HB GLN 72 15.836 2.506 -3.513 255 HG2 GLN 72 1HG GLN 72 15.077 2.780 -5.685 256 HG3 GLN 72 2HG GLN 72 15.572 1.089 -5.627 257 HE21 GLN 72 1HE2 GLN 72 11.751 2.123 -6.391 258 HE22 GLN 72 2HE2 GLN 72 12.983 3.287 -6.062 Start of MODEL 7 1 H ILE 40 H ILE 40 5.190 -2.296 1.672 2 HA ILE 40 HA ILE 40 2.943 -1.532 0.780 3 HB ILE 40 HB ILE 40 4.214 -0.290 -1.273 4 HG12 ILE 40 1HG1 ILE 40 6.389 -0.694 0.769 5 HG13 ILE 40 2HG1 ILE 40 6.250 -1.743 -0.638 6 HG21 ILE 40 1HG2 ILE 40 4.849 0.698 1.450 7 HG22 ILE 40 2HG2 ILE 40 4.154 1.546 0.070 8 HG23 ILE 40 3HG2 ILE 40 3.151 0.464 1.037 9 HD11 ILE 40 1HD1 ILE 40 7.828 0.290 -0.727 10 HD12 ILE 40 2HD1 ILE 40 6.787 -0.047 -2.111 11 HD13 ILE 40 3HD1 ILE 40 6.352 1.223 -0.967 12 H ALA 41 H ALA 41 4.994 -2.197 -2.027 13 HA ALA 41 HA ALA 41 4.448 -2.976 -4.108 14 HB1 ALA 41 1HB ALA 41 4.824 -5.061 -2.942 15 HB2 ALA 41 2HB ALA 41 3.150 -5.085 -2.388 16 HB3 ALA 41 3HB ALA 41 3.513 -5.255 -4.105 17 H LEU 42 H LEU 42 2.873 -0.924 -3.786 18 HA LEU 42 HA LEU 42 0.161 -1.850 -4.474 19 HB2 LEU 42 1HB LEU 42 -0.558 0.452 -3.766 20 HB3 LEU 42 2HB LEU 42 0.002 -0.611 -2.477 21 HG LEU 42 HG LEU 42 2.143 1.046 -3.518 22 HD11 LEU 42 1HD1 LEU 42 1.388 3.169 -3.100 23 HD12 LEU 42 2HD1 LEU 42 0.086 2.619 -2.047 24 HD13 LEU 42 3HD1 LEU 42 -0.059 2.439 -3.795 25 HD21 LEU 42 1HD2 LEU 42 0.895 0.780 -0.785 26 HD22 LEU 42 2HD2 LEU 42 2.453 1.521 -1.151 27 HD23 LEU 42 3HD2 LEU 42 2.214 -0.207 -1.415 28 HA PRO 43 HA PRO 43 2.010 0.109 -8.255 29 HB2 PRO 43 1HB PRO 43 1.116 -1.801 -9.965 30 HB3 PRO 43 2HB PRO 43 2.646 -1.934 -9.091 31 HG2 PRO 43 1HG PRO 43 -0.008 -3.166 -8.460 32 HG3 PRO 43 2HG PRO 43 1.608 -3.893 -8.390 33 HD2 PRO 43 1HD PRO 43 0.317 -2.996 -6.185 34 HD3 PRO 43 2HD PRO 43 2.084 -2.943 -6.345 35 H ALA 44 H ALA 44 0.104 1.526 -7.409 36 HA ALA 44 HA ALA 44 -2.012 1.402 -9.444 37 HB1 ALA 44 1HB ALA 44 -2.365 1.718 -6.481 38 HB2 ALA 44 2HB ALA 44 -3.573 2.301 -7.628 39 HB3 ALA 44 3HB ALA 44 -3.160 0.587 -7.576 40 H PHE 45 H PHE 45 -0.239 3.350 -7.091 41 HA PHE 45 HA PHE 45 -1.231 5.847 -8.091 42 HB2 PHE 45 1HB PHE 45 0.354 6.874 -6.565 43 HB3 PHE 45 2HB PHE 45 -0.469 5.549 -5.749 44 HD1 PHE 45 HD1 PHE 45 0.719 3.413 -5.362 45 HD2 PHE 45 HD2 PHE 45 2.696 6.853 -6.903 46 HE1 PHE 45 HE1 PHE 45 2.894 2.423 -4.774 47 HE2 PHE 45 HE2 PHE 45 4.873 5.868 -6.319 48 HZ PHE 45 HZ PHE 45 4.975 3.650 -5.254 49 H SER 46 H SER 46 0.857 3.645 -9.369 50 HA SER 46 HA SER 46 3.072 5.009 -10.268 51 HB2 SER 46 1HB SER 46 2.652 2.589 -10.636 52 HB3 SER 46 2HB SER 46 1.460 3.005 -11.868 53 HG SER 46 HG SER 46 3.029 3.670 -13.192 54 H GLN 47 H GLN 47 -0.212 5.074 -11.543 55 HA GLN 47 HA GLN 47 0.067 7.638 -12.659 56 HB2 GLN 47 1HB GLN 47 1.457 6.498 -14.319 57 HB3 GLN 47 2HB GLN 47 0.151 5.368 -14.653 58 HG2 GLN 47 1HG GLN 47 -1.206 7.492 -15.239 59 HG3 GLN 47 2HG GLN 47 0.377 8.257 -15.367 60 HE21 GLN 47 1HE2 GLN 47 -0.382 5.151 -17.929 61 HE22 GLN 47 2HE2 GLN 47 -0.882 5.067 -16.277 62 H VAL 48 H VAL 48 -1.909 8.334 -12.193 63 HA VAL 48 HA VAL 48 -4.205 6.984 -13.355 64 HB VAL 48 HB VAL 48 -4.027 7.494 -10.383 65 HG11 VAL 48 1HG1 VAL 48 -6.234 7.979 -10.855 66 HG12 VAL 48 2HG1 VAL 48 -6.309 6.831 -12.193 67 HG13 VAL 48 3HG1 VAL 48 -6.308 6.248 -10.529 68 HG21 VAL 48 1HG2 VAL 48 -2.848 5.478 -11.049 69 HG22 VAL 48 2HG2 VAL 48 -4.330 5.063 -10.188 70 HG23 VAL 48 3HG2 VAL 48 -4.263 4.924 -11.944 71 H ASP 49 H ASP 49 -3.728 9.434 -10.811 72 HA ASP 49 HA ASP 49 -4.213 11.672 -12.429 73 HB2 ASP 49 1HB ASP 49 -6.555 10.216 -11.931 74 HB3 ASP 49 2HB ASP 49 -6.622 11.586 -10.826 75 HA PRO 50 HA PRO 50 -2.705 13.563 -8.758 76 HB2 PRO 50 1HB PRO 50 -3.388 16.142 -9.261 77 HB3 PRO 50 2HB PRO 50 -2.067 15.318 -10.097 78 HG2 PRO 50 1HG PRO 50 -4.874 15.811 -11.013 79 HG3 PRO 50 2HG PRO 50 -3.358 15.968 -11.919 80 HD2 PRO 50 1HD PRO 50 -4.981 13.814 -12.158 81 HD3 PRO 50 2HD PRO 50 -3.217 13.703 -12.321 82 H GLU 51 H GLU 51 -6.010 14.345 -9.770 83 HA GLU 51 HA GLU 51 -6.920 15.536 -7.426 84 HB2 GLU 51 1HB GLU 51 -8.097 14.386 -9.814 85 HB3 GLU 51 2HB GLU 51 -9.086 14.063 -8.396 86 HG2 GLU 51 1HG GLU 51 -8.792 16.588 -7.918 87 HG3 GLU 51 2HG GLU 51 -8.338 16.681 -9.619 88 H VAL 52 H VAL 52 -6.172 12.240 -8.095 89 HA VAL 52 HA VAL 52 -7.673 11.216 -5.829 90 HB VAL 52 HB VAL 52 -5.652 9.567 -7.283 91 HG11 VAL 52 1HG1 VAL 52 -6.767 8.444 -5.536 92 HG12 VAL 52 2HG1 VAL 52 -8.337 9.093 -6.014 93 HG13 VAL 52 3HG1 VAL 52 -7.535 7.888 -7.023 94 HG21 VAL 52 1HG2 VAL 52 -8.167 10.688 -8.443 95 HG22 VAL 52 2HG2 VAL 52 -6.590 10.452 -9.198 96 HG23 VAL 52 3HG2 VAL 52 -7.639 9.067 -8.897 97 H PHE 53 H PHE 53 -4.255 11.442 -6.804 98 HA PHE 53 HA PHE 53 -3.167 10.442 -4.422 99 HB2 PHE 53 1HB PHE 53 -2.116 11.113 -6.803 100 HB3 PHE 53 2HB PHE 53 -1.640 12.531 -5.875 101 HD1 PHE 53 HD1 PHE 53 -0.933 11.578 -3.296 102 HD2 PHE 53 HD2 PHE 53 -0.324 9.712 -7.073 103 HE1 PHE 53 HE1 PHE 53 0.974 10.332 -2.369 104 HE2 PHE 53 HE2 PHE 53 1.583 8.462 -6.151 105 HZ PHE 53 HZ PHE 53 2.235 8.770 -3.796 106 H ALA 54 H ALA 54 -3.856 13.770 -5.436 107 HA ALA 54 HA ALA 54 -2.862 14.981 -3.066 108 HB1 ALA 54 1HB ALA 54 -4.825 16.053 -5.090 109 HB2 ALA 54 2HB ALA 54 -3.979 17.002 -3.866 110 HB3 ALA 54 3HB ALA 54 -3.070 16.217 -5.158 111 H ALA 55 H ALA 55 -5.789 13.365 -3.839 112 HA ALA 55 HA ALA 55 -7.521 14.628 -1.988 113 HB1 ALA 55 1HB ALA 55 -7.647 12.441 -3.832 114 HB2 ALA 55 2HB ALA 55 -8.349 11.959 -2.287 115 HB3 ALA 55 3HB ALA 55 -8.961 13.383 -3.126 116 H LEU 56 H LEU 56 -5.264 11.940 -1.737 117 HA LEU 56 HA LEU 56 -6.105 11.202 0.910 118 HB2 LEU 56 1HB LEU 56 -3.439 10.432 -0.154 119 HB3 LEU 56 2HB LEU 56 -4.601 9.482 0.770 120 HG LEU 56 HG LEU 56 -4.730 10.132 -2.173 121 HD11 LEU 56 1HD1 LEU 56 -4.328 7.828 -2.537 122 HD12 LEU 56 2HD1 LEU 56 -4.500 7.453 -0.823 123 HD13 LEU 56 3HD1 LEU 56 -3.107 8.375 -1.388 124 HD21 LEU 56 1HD2 LEU 56 -6.771 9.217 -0.268 125 HD22 LEU 56 2HD2 LEU 56 -6.634 8.251 -1.738 126 HD23 LEU 56 3HD2 LEU 56 -6.949 9.984 -1.846 127 HA PRO 57 HA PRO 57 -3.648 13.895 3.352 128 HB2 PRO 57 1HB PRO 57 -2.896 12.271 5.393 129 HB3 PRO 57 2HB PRO 57 -4.548 12.869 5.201 130 HG2 PRO 57 1HG PRO 57 -3.397 10.210 4.448 131 HG3 PRO 57 2HG PRO 57 -4.947 10.579 5.225 132 HD2 PRO 57 1HD PRO 57 -4.739 10.020 2.584 133 HD3 PRO 57 2HD PRO 57 -5.959 11.136 3.231 134 H ALA 58 H ALA 58 -1.577 14.599 3.517 135 HA ALA 58 HA ALA 58 0.455 13.566 1.975 136 HB1 ALA 58 1HB ALA 58 1.801 14.866 4.012 137 HB2 ALA 58 2HB ALA 58 1.178 15.598 2.533 138 HB3 ALA 58 3HB ALA 58 0.207 15.622 4.005 139 H GLU 59 H GLU 59 -0.272 12.910 5.367 140 HA GLU 59 HA GLU 59 2.002 11.556 6.141 141 HB2 GLU 59 1HB GLU 59 -0.445 12.036 7.265 142 HB3 GLU 59 2HB GLU 59 -0.498 10.293 7.038 143 HG2 GLU 59 1HG GLU 59 0.324 10.844 9.243 144 HG3 GLU 59 2HG GLU 59 1.583 10.061 8.291 145 H LEU 60 H LEU 60 -0.816 10.288 4.404 146 HA LEU 60 HA LEU 60 0.381 7.658 4.185 147 HB2 LEU 60 1HB LEU 60 -1.882 7.426 4.405 148 HB3 LEU 60 2HB LEU 60 -2.230 8.890 3.487 149 HG LEU 60 HG LEU 60 -1.094 6.598 1.988 150 HD11 LEU 60 1HD1 LEU 60 -3.903 6.642 3.075 151 HD12 LEU 60 2HD1 LEU 60 -2.667 5.417 3.357 152 HD13 LEU 60 3HD1 LEU 60 -3.362 5.613 1.749 153 HD21 LEU 60 1HD2 LEU 60 -3.462 7.850 0.937 154 HD22 LEU 60 2HD2 LEU 60 -1.832 7.793 0.268 155 HD23 LEU 60 3HD2 LEU 60 -2.273 9.064 1.408 156 H GLN 61 H GLN 61 -0.252 10.451 2.137 157 HA GLN 61 HA GLN 61 0.372 9.332 -0.344 158 HB2 GLN 61 1HB GLN 61 -0.407 11.393 -0.789 159 HB3 GLN 61 2HB GLN 61 0.099 12.016 0.776 160 HG2 GLN 61 1HG GLN 61 2.139 12.702 0.002 161 HG3 GLN 61 2HG GLN 61 2.168 11.513 -1.299 162 HE21 GLN 61 1HE2 GLN 61 -0.373 14.631 -1.979 163 HE22 GLN 61 2HE2 GLN 61 -0.444 13.728 -0.508 164 H ARG 62 H ARG 62 2.435 10.552 2.213 165 HA ARG 62 HA ARG 62 4.828 10.349 0.594 166 HB2 ARG 62 1HB ARG 62 5.995 11.247 2.450 167 HB3 ARG 62 2HB ARG 62 4.455 12.095 2.395 168 HG2 ARG 62 1HG ARG 62 3.594 10.654 4.169 169 HG3 ARG 62 2HG ARG 62 5.140 9.803 4.224 170 HD2 ARG 62 1HD ARG 62 6.232 11.985 4.755 171 HD3 ARG 62 2HD ARG 62 4.625 12.700 4.875 172 HE ARG 62 HE ARG 62 4.425 11.768 6.947 173 HH11 ARG 62 1HH1 ARG 62 6.927 10.087 5.206 174 HH12 ARG 62 2HH1 ARG 62 7.403 9.121 6.563 175 HH21 ARG 62 1HH2 ARG 62 5.042 10.502 8.741 176 HH22 ARG 62 2HH2 ARG 62 6.330 9.357 8.573 177 H GLU 63 H GLU 63 3.044 8.409 2.834 178 HA GLU 63 HA GLU 63 5.143 6.655 3.600 179 HB2 GLU 63 1HB GLU 63 3.180 6.756 4.968 180 HB3 GLU 63 2HB GLU 63 2.141 6.352 3.610 181 HG2 GLU 63 1HG GLU 63 2.447 4.163 3.880 182 HG3 GLU 63 2HG GLU 63 4.183 4.343 4.124 183 H LEU 64 H LEU 64 2.963 6.793 0.878 184 HA LEU 64 HA LEU 64 3.634 4.131 -0.036 185 HB2 LEU 64 1HB LEU 64 2.079 4.463 -1.749 186 HB3 LEU 64 2HB LEU 64 1.395 5.284 -0.347 187 HG LEU 64 HG LEU 64 2.625 7.364 -1.487 188 HD11 LEU 64 1HD1 LEU 64 2.588 5.292 -3.523 189 HD12 LEU 64 2HD1 LEU 64 3.431 6.840 -3.496 190 HD13 LEU 64 3HD1 LEU 64 1.752 6.760 -4.029 191 HD21 LEU 64 1HD2 LEU 64 0.533 8.122 -1.896 192 HD22 LEU 64 2HD2 LEU 64 0.084 6.673 -0.997 193 HD23 LEU 64 3HD2 LEU 64 0.052 6.663 -2.761 194 H LYS 65 H LYS 65 4.478 7.458 -0.795 195 HA LYS 65 HA LYS 65 5.992 6.803 -3.137 196 HB2 LYS 65 1HB LYS 65 6.013 9.302 -1.434 197 HB3 LYS 65 2HB LYS 65 6.761 9.143 -3.017 198 HG2 LYS 65 1HG LYS 65 4.709 9.041 -4.113 199 HG3 LYS 65 2HG LYS 65 3.834 8.640 -2.633 200 HD2 LYS 65 1HD LYS 65 3.278 10.847 -2.814 201 HD3 LYS 65 2HD LYS 65 4.767 11.000 -1.877 202 HE2 LYS 65 1HE LYS 65 6.013 11.637 -3.767 203 HE3 LYS 65 2HE LYS 65 4.761 11.087 -4.880 204 HZ1 LYS 65 1HZ LYS 65 5.066 13.623 -3.620 205 HZ2 LYS 65 2HZ LYS 65 3.536 12.971 -3.313 206 HZ3 LYS 65 3HZ LYS 65 4.062 13.179 -4.907 207 H ALA 66 H ALA 66 6.759 7.470 0.251 208 HA ALA 66 HA ALA 66 9.584 7.340 -0.086 209 HB1 ALA 66 1HB ALA 66 8.303 8.455 1.808 210 HB2 ALA 66 2HB ALA 66 8.130 6.839 2.494 211 HB3 ALA 66 3HB ALA 66 9.735 7.526 2.250 212 H ALA 67 H ALA 67 7.152 5.028 1.082 213 HA ALA 67 HA ALA 67 8.778 2.937 1.831 214 HB1 ALA 67 1HB ALA 67 6.425 2.838 2.235 215 HB2 ALA 67 2HB ALA 67 6.074 2.857 0.506 216 HB3 ALA 67 3HB ALA 67 6.862 1.455 1.231 217 H TYR 68 H TYR 68 7.591 3.721 -1.418 218 HA TYR 68 HA TYR 68 8.664 1.475 -2.727 219 HB2 TYR 68 1HB TYR 68 7.485 4.043 -3.500 220 HB3 TYR 68 2HB TYR 68 8.686 3.453 -4.643 221 HD1 TYR 68 HD1 TYR 68 7.920 2.132 -6.366 222 HD2 TYR 68 HD2 TYR 68 5.789 2.121 -2.683 223 HE1 TYR 68 HE1 TYR 68 6.250 0.614 -7.344 224 HE2 TYR 68 HE2 TYR 68 4.114 0.602 -3.650 225 HH TYR 68 HH TYR 68 4.320 -0.444 -7.037 226 H ASP 69 H ASP 69 10.076 4.493 -1.717 227 HA ASP 69 HA ASP 69 12.469 4.156 -3.299 228 HB2 ASP 69 1HB ASP 69 11.573 6.403 -2.733 229 HB3 ASP 69 2HB ASP 69 11.923 6.088 -1.036 230 H GLN 70 H GLN 70 11.493 3.725 0.065 231 HA GLN 70 HA GLN 70 13.963 3.258 1.231 232 HB2 GLN 70 1HB GLN 70 11.279 2.020 1.852 233 HB3 GLN 70 2HB GLN 70 12.696 1.855 2.880 234 HG2 GLN 70 1HG GLN 70 11.112 4.322 2.267 235 HG3 GLN 70 2HG GLN 70 11.433 3.577 3.832 236 HE21 GLN 70 1HE2 GLN 70 13.896 6.357 2.332 237 HE22 GLN 70 2HE2 GLN 70 12.414 5.888 1.578 238 H ARG 71 H ARG 71 11.752 0.887 -0.242 239 HA ARG 71 HA ARG 71 13.476 -1.329 0.126 240 HB2 ARG 71 1HB ARG 71 11.316 -1.025 -1.963 241 HB3 ARG 71 2HB ARG 71 11.976 -2.528 -1.334 242 HG2 ARG 71 1HG ARG 71 10.421 -0.515 0.277 243 HG3 ARG 71 2HG ARG 71 9.761 -1.998 -0.415 244 HD2 ARG 71 1HD ARG 71 12.049 -1.904 1.545 245 HD3 ARG 71 2HD ARG 71 10.366 -2.177 1.995 246 HE ARG 71 HE ARG 71 11.175 -4.021 0.006 247 HH11 ARG 71 1HH1 ARG 71 11.528 -3.308 3.395 248 HH12 ARG 71 2HH1 ARG 71 11.813 -4.956 3.846 249 HH21 ARG 71 1HH2 ARG 71 11.549 -6.195 0.587 250 HH22 ARG 71 2HH2 ARG 71 11.826 -6.597 2.248 251 H GLN 72 H GLN 72 13.434 1.235 -2.146 252 HA GLN 72 HA GLN 72 14.735 1.749 -3.939 253 HB2 GLN 72 1HB GLN 72 16.373 -0.005 -2.275 254 HB3 GLN 72 2HB GLN 72 16.832 -0.051 -3.971 255 HG2 GLN 72 1HG GLN 72 16.890 2.476 -3.882 256 HG3 GLN 72 2HG GLN 72 16.769 2.317 -2.131 257 HE21 GLN 72 1HE2 GLN 72 20.322 2.274 -3.711 258 HE22 GLN 72 2HE2 GLN 72 18.899 3.034 -4.328 Start of MODEL 8 1 H ILE 40 H ILE 40 2.469 0.308 -3.080 2 HA ILE 40 HA ILE 40 4.497 -1.273 -1.644 3 HB ILE 40 HB ILE 40 4.262 0.100 0.232 4 HG12 ILE 40 1HG1 ILE 40 1.746 1.203 -1.037 5 HG13 ILE 40 2HG1 ILE 40 1.828 0.131 0.357 6 HG21 ILE 40 1HG2 ILE 40 3.965 1.895 -2.173 7 HG22 ILE 40 2HG2 ILE 40 4.572 2.393 -0.594 8 HG23 ILE 40 3HG2 ILE 40 5.470 1.216 -1.553 9 HD11 ILE 40 1HD1 ILE 40 1.798 1.938 1.630 10 HD12 ILE 40 2HD1 ILE 40 3.415 2.314 1.032 11 HD13 ILE 40 3HD1 ILE 40 1.998 2.996 0.233 12 H ALA 41 H ALA 41 1.138 -0.930 -2.335 13 HA ALA 41 HA ALA 41 0.470 -3.471 -1.354 14 HB1 ALA 41 1HB ALA 41 -1.175 -2.008 0.391 15 HB2 ALA 41 2HB ALA 41 0.115 -3.135 0.810 16 HB3 ALA 41 3HB ALA 41 0.467 -1.416 0.641 17 H LEU 42 H LEU 42 -0.602 -0.228 -2.170 18 HA LEU 42 HA LEU 42 -2.943 -1.412 -3.511 19 HB2 LEU 42 1HB LEU 42 -3.894 1.000 -3.119 20 HB3 LEU 42 2HB LEU 42 -4.016 -0.243 -1.875 21 HG LEU 42 HG LEU 42 -2.123 0.735 -0.692 22 HD11 LEU 42 1HD1 LEU 42 -0.666 1.755 -2.088 23 HD12 LEU 42 2HD1 LEU 42 -1.607 3.179 -1.644 24 HD13 LEU 42 3HD1 LEU 42 -1.934 2.345 -3.163 25 HD21 LEU 42 1HD2 LEU 42 -3.215 3.058 -0.303 26 HD22 LEU 42 2HD2 LEU 42 -4.107 1.597 0.121 27 HD23 LEU 42 3HD2 LEU 42 -4.473 2.450 -1.379 28 HA PRO 43 HA PRO 43 -1.664 0.523 -7.235 29 HB2 PRO 43 1HB PRO 43 -4.028 1.283 -8.333 30 HB3 PRO 43 2HB PRO 43 -3.511 -0.405 -8.237 31 HG2 PRO 43 1HG PRO 43 -5.394 1.103 -6.464 32 HG3 PRO 43 2HG PRO 43 -5.544 -0.540 -7.116 33 HD2 PRO 43 1HD PRO 43 -4.733 -0.048 -4.580 34 HD3 PRO 43 2HD PRO 43 -4.148 -1.438 -5.516 35 H ALA 44 H ALA 44 -0.955 2.268 -5.426 36 HA ALA 44 HA ALA 44 -2.369 4.778 -5.665 37 HB1 ALA 44 1HB ALA 44 -1.465 4.925 -3.630 38 HB2 ALA 44 2HB ALA 44 -0.259 3.686 -3.980 39 HB3 ALA 44 3HB ALA 44 0.030 5.359 -4.460 40 H PHE 45 H PHE 45 0.376 3.212 -7.118 41 HA PHE 45 HA PHE 45 1.314 5.666 -8.362 42 HB2 PHE 45 1HB PHE 45 2.342 2.900 -8.954 43 HB3 PHE 45 2HB PHE 45 3.189 4.437 -9.091 44 HD1 PHE 45 HD1 PHE 45 1.995 1.858 -6.773 45 HD2 PHE 45 HD2 PHE 45 4.229 5.457 -7.192 46 HE1 PHE 45 HE1 PHE 45 2.933 1.535 -4.521 47 HE2 PHE 45 HE2 PHE 45 5.170 5.139 -4.942 48 HZ PHE 45 HZ PHE 45 4.523 3.176 -3.603 49 H SER 46 H SER 46 -0.882 3.169 -9.019 50 HA SER 46 HA SER 46 -0.838 3.785 -11.900 51 HB2 SER 46 1HB SER 46 -0.665 1.321 -10.762 52 HB3 SER 46 2HB SER 46 -2.408 1.454 -10.991 53 HG SER 46 HG SER 46 -2.067 1.795 -13.177 54 H GLN 47 H GLN 47 -2.044 5.592 -10.179 55 HA GLN 47 HA GLN 47 -4.835 5.122 -9.885 56 HB2 GLN 47 1HB GLN 47 -3.072 6.972 -8.898 57 HB3 GLN 47 2HB GLN 47 -3.983 7.927 -10.060 58 HG2 GLN 47 1HG GLN 47 -5.609 8.148 -8.586 59 HG3 GLN 47 2HG GLN 47 -5.850 6.402 -8.600 60 HE21 GLN 47 1HE2 GLN 47 -4.729 5.973 -5.374 61 HE22 GLN 47 2HE2 GLN 47 -5.589 5.381 -6.750 62 H VAL 48 H VAL 48 -5.967 7.497 -10.842 63 HA VAL 48 HA VAL 48 -5.771 7.122 -13.761 64 HB VAL 48 HB VAL 48 -7.887 6.239 -12.756 65 HG11 VAL 48 1HG1 VAL 48 -8.152 7.874 -10.971 66 HG12 VAL 48 2HG1 VAL 48 -8.400 9.153 -12.162 67 HG13 VAL 48 3HG1 VAL 48 -9.577 7.848 -12.009 68 HG21 VAL 48 1HG2 VAL 48 -8.852 6.657 -14.720 69 HG22 VAL 48 2HG2 VAL 48 -8.975 8.382 -14.371 70 HG23 VAL 48 3HG2 VAL 48 -7.493 7.727 -15.066 71 H ASP 49 H ASP 49 -6.122 9.359 -11.102 72 HA ASP 49 HA ASP 49 -5.340 11.542 -12.870 73 HB2 ASP 49 1HB ASP 49 -8.000 11.233 -11.801 74 HB3 ASP 49 2HB ASP 49 -7.251 12.688 -11.150 75 HA PRO 50 HA PRO 50 -2.844 12.830 -9.502 76 HB2 PRO 50 1HB PRO 50 -2.916 15.534 -9.731 77 HB3 PRO 50 2HB PRO 50 -2.040 14.498 -10.864 78 HG2 PRO 50 1HG PRO 50 -4.744 15.750 -11.146 79 HG3 PRO 50 2HG PRO 50 -3.442 15.619 -12.342 80 HD2 PRO 50 1HD PRO 50 -5.584 13.962 -12.333 81 HD3 PRO 50 2HD PRO 50 -3.974 13.439 -12.867 82 H GLU 51 H GLU 51 -5.979 14.454 -9.758 83 HA GLU 51 HA GLU 51 -6.127 15.674 -7.288 84 HB2 GLU 51 1HB GLU 51 -8.042 14.723 -9.289 85 HB3 GLU 51 2HB GLU 51 -8.692 14.739 -7.655 86 HG2 GLU 51 1HG GLU 51 -8.127 17.087 -7.428 87 HG3 GLU 51 2HG GLU 51 -7.411 17.085 -9.038 88 H VAL 52 H VAL 52 -6.411 12.294 -8.093 89 HA VAL 52 HA VAL 52 -7.587 11.420 -5.665 90 HB VAL 52 HB VAL 52 -5.770 9.763 -7.406 91 HG11 VAL 52 1HG1 VAL 52 -7.995 9.165 -5.481 92 HG12 VAL 52 2HG1 VAL 52 -7.462 7.993 -6.687 93 HG13 VAL 52 3HG1 VAL 52 -6.334 8.576 -5.463 94 HG21 VAL 52 1HG2 VAL 52 -7.941 9.126 -8.573 95 HG22 VAL 52 2HG2 VAL 52 -8.626 10.586 -7.857 96 HG23 VAL 52 3HG2 VAL 52 -7.259 10.705 -8.966 97 H PHE 53 H PHE 53 -4.217 11.526 -6.794 98 HA PHE 53 HA PHE 53 -3.053 10.424 -4.492 99 HB2 PHE 53 1HB PHE 53 -2.066 11.035 -6.877 100 HB3 PHE 53 2HB PHE 53 -1.581 12.507 -6.042 101 HD1 PHE 53 HD1 PHE 53 -0.411 9.473 -7.052 102 HD2 PHE 53 HD2 PHE 53 -0.600 11.879 -3.547 103 HE1 PHE 53 HE1 PHE 53 1.556 8.304 -6.148 104 HE2 PHE 53 HE2 PHE 53 1.368 10.716 -2.638 105 HZ PHE 53 HZ PHE 53 2.449 8.926 -3.939 106 H ALA 54 H ALA 54 -3.696 13.793 -5.387 107 HA ALA 54 HA ALA 54 -2.583 14.859 -2.972 108 HB1 ALA 54 1HB ALA 54 -2.516 16.309 -4.814 109 HB2 ALA 54 2HB ALA 54 -4.217 16.041 -5.197 110 HB3 ALA 54 3HB ALA 54 -3.771 16.970 -3.767 111 H ALA 55 H ALA 55 -5.553 13.419 -3.795 112 HA ALA 55 HA ALA 55 -7.304 14.800 -2.062 113 HB1 ALA 55 1HB ALA 55 -8.166 12.122 -2.258 114 HB2 ALA 55 2HB ALA 55 -8.747 13.523 -3.160 115 HB3 ALA 55 3HB ALA 55 -7.431 12.543 -3.806 116 H LEU 56 H LEU 56 -5.198 12.004 -1.603 117 HA LEU 56 HA LEU 56 -6.120 11.511 1.076 118 HB2 LEU 56 1HB LEU 56 -3.959 10.403 -0.665 119 HB3 LEU 56 2HB LEU 56 -3.959 10.057 1.063 120 HG LEU 56 HG LEU 56 -6.258 9.416 -0.778 121 HD11 LEU 56 1HD1 LEU 56 -5.179 7.027 -0.067 122 HD12 LEU 56 2HD1 LEU 56 -3.734 8.014 -0.279 123 HD13 LEU 56 3HD1 LEU 56 -4.888 7.846 -1.602 124 HD21 LEU 56 1HD2 LEU 56 -6.422 9.698 1.841 125 HD22 LEU 56 2HD2 LEU 56 -5.737 8.073 1.824 126 HD23 LEU 56 3HD2 LEU 56 -7.264 8.396 1.001 127 HA PRO 57 HA PRO 57 -3.457 14.126 3.383 128 HB2 PRO 57 1HB PRO 57 -2.772 12.550 5.484 129 HB3 PRO 57 2HB PRO 57 -4.389 13.236 5.285 130 HG2 PRO 57 1HG PRO 57 -3.406 10.483 4.637 131 HG3 PRO 57 2HG PRO 57 -4.920 10.976 5.417 132 HD2 PRO 57 1HD PRO 57 -4.784 10.292 2.800 133 HD3 PRO 57 2HD PRO 57 -5.927 11.505 3.412 134 H ALA 58 H ALA 58 -1.333 14.692 3.584 135 HA ALA 58 HA ALA 58 0.615 13.533 2.026 136 HB1 ALA 58 1HB ALA 58 1.261 15.022 4.556 137 HB2 ALA 58 2HB ALA 58 2.169 14.979 3.044 138 HB3 ALA 58 3HB ALA 58 0.623 15.823 3.120 139 H GLU 59 H GLU 59 -0.295 12.764 5.318 140 HA GLU 59 HA GLU 59 1.952 11.275 6.077 141 HB2 GLU 59 1HB GLU 59 0.149 12.008 7.619 142 HB3 GLU 59 2HB GLU 59 -0.921 10.815 6.897 143 HG2 GLU 59 1HG GLU 59 -0.226 9.619 8.683 144 HG3 GLU 59 2HG GLU 59 1.063 9.188 7.560 145 H LEU 60 H LEU 60 -0.927 10.377 4.257 146 HA LEU 60 HA LEU 60 -0.102 7.599 4.098 147 HB2 LEU 60 1HB LEU 60 -2.419 9.074 2.856 148 HB3 LEU 60 2HB LEU 60 -2.141 7.340 2.714 149 HG LEU 60 HG LEU 60 -2.593 8.749 5.340 150 HD11 LEU 60 1HD1 LEU 60 -4.792 8.711 5.028 151 HD12 LEU 60 2HD1 LEU 60 -4.749 7.055 4.426 152 HD13 LEU 60 3HD1 LEU 60 -4.467 8.401 3.323 153 HD21 LEU 60 1HD2 LEU 60 -1.469 6.350 4.945 154 HD22 LEU 60 2HD2 LEU 60 -3.169 5.880 4.921 155 HD23 LEU 60 3HD2 LEU 60 -2.504 6.714 6.326 156 H GLN 61 H GLN 61 -0.339 10.423 1.990 157 HA GLN 61 HA GLN 61 0.373 9.119 -0.409 158 HB2 GLN 61 1HB GLN 61 -0.115 11.129 -1.240 159 HB3 GLN 61 2HB GLN 61 -0.280 11.744 0.399 160 HG2 GLN 61 1HG GLN 61 1.996 12.438 0.450 161 HG3 GLN 61 2HG GLN 61 2.339 11.613 -1.069 162 HE21 GLN 61 1HE2 GLN 61 -0.159 14.821 -1.439 163 HE22 GLN 61 2HE2 GLN 61 -0.461 13.591 -0.264 164 H ARG 62 H ARG 62 2.237 10.351 2.257 165 HA ARG 62 HA ARG 62 4.747 10.270 0.836 166 HB2 ARG 62 1HB ARG 62 5.743 11.045 2.828 167 HB3 ARG 62 2HB ARG 62 4.176 11.840 2.759 168 HG2 ARG 62 1HG ARG 62 3.273 10.230 4.345 169 HG3 ARG 62 2HG ARG 62 4.828 9.397 4.395 170 HD2 ARG 62 1HD ARG 62 5.823 11.609 5.139 171 HD3 ARG 62 2HD ARG 62 4.166 12.165 5.368 172 HE ARG 62 HE ARG 62 4.077 10.947 7.295 173 HH11 ARG 62 1HH1 ARG 62 6.698 9.755 5.338 174 HH12 ARG 62 2HH1 ARG 62 7.285 8.669 6.554 175 HH21 ARG 62 1HH2 ARG 62 4.840 9.521 8.904 176 HH22 ARG 62 2HH2 ARG 62 6.226 8.536 8.581 177 H GLU 63 H GLU 63 2.847 8.137 2.801 178 HA GLU 63 HA GLU 63 4.932 6.343 3.528 179 HB2 GLU 63 1HB GLU 63 2.924 6.328 4.827 180 HB3 GLU 63 2HB GLU 63 1.933 6.036 3.405 181 HG2 GLU 63 1HG GLU 63 2.243 3.831 3.495 182 HG3 GLU 63 2HG GLU 63 3.964 3.992 3.841 183 H LEU 64 H LEU 64 2.889 6.700 0.730 184 HA LEU 64 HA LEU 64 3.580 4.107 -0.351 185 HB2 LEU 64 1HB LEU 64 2.071 4.540 -2.045 186 HB3 LEU 64 2HB LEU 64 1.379 5.403 -0.673 187 HG LEU 64 HG LEU 64 2.782 7.402 -1.772 188 HD11 LEU 64 1HD1 LEU 64 1.981 6.894 -4.335 189 HD12 LEU 64 2HD1 LEU 64 2.614 5.330 -3.823 190 HD13 LEU 64 3HD1 LEU 64 3.635 6.765 -3.736 191 HD21 LEU 64 1HD2 LEU 64 0.166 6.817 -1.396 192 HD22 LEU 64 2HD2 LEU 64 0.232 6.922 -3.155 193 HD23 LEU 64 3HD2 LEU 64 0.754 8.289 -2.169 194 H LYS 65 H LYS 65 4.577 7.439 -0.706 195 HA LYS 65 HA LYS 65 6.215 6.909 -3.026 196 HB2 LYS 65 1HB LYS 65 6.071 9.352 -1.250 197 HB3 LYS 65 2HB LYS 65 6.919 9.254 -2.787 198 HG2 LYS 65 1HG LYS 65 4.960 9.204 -4.016 199 HG3 LYS 65 2HG LYS 65 3.994 8.660 -2.642 200 HD2 LYS 65 1HD LYS 65 3.357 10.830 -2.599 201 HD3 LYS 65 2HD LYS 65 4.858 11.022 -1.690 202 HE2 LYS 65 1HE LYS 65 5.994 11.902 -3.514 203 HE3 LYS 65 2HE LYS 65 4.858 11.220 -4.676 204 HZ1 LYS 65 1HZ LYS 65 3.738 13.112 -4.650 205 HZ2 LYS 65 2HZ LYS 65 4.847 13.777 -3.559 206 HZ3 LYS 65 3HZ LYS 65 3.472 12.976 -2.985 207 H ALA 66 H ALA 66 6.619 7.142 0.437 208 HA ALA 66 HA ALA 66 9.482 7.247 0.374 209 HB1 ALA 66 1HB ALA 66 9.379 7.021 2.759 210 HB2 ALA 66 2HB ALA 66 8.108 8.132 2.247 211 HB3 ALA 66 3HB ALA 66 7.705 6.471 2.681 212 H ALA 67 H ALA 67 7.081 4.709 1.019 213 HA ALA 67 HA ALA 67 8.750 2.619 1.688 214 HB1 ALA 67 1HB ALA 67 6.824 1.373 0.187 215 HB2 ALA 67 2HB ALA 67 6.674 1.815 1.888 216 HB3 ALA 67 3HB ALA 67 6.041 2.888 0.640 217 H TYR 68 H TYR 68 7.811 3.719 -1.551 218 HA TYR 68 HA TYR 68 9.159 1.687 -2.973 219 HB2 TYR 68 1HB TYR 68 7.837 4.235 -3.606 220 HB3 TYR 68 2HB TYR 68 9.140 3.805 -4.710 221 HD1 TYR 68 HD1 TYR 68 6.823 1.493 -2.955 222 HD2 TYR 68 HD2 TYR 68 7.959 3.247 -6.662 223 HE1 TYR 68 HE1 TYR 68 5.307 -0.040 -4.139 224 HE2 TYR 68 HE2 TYR 68 6.445 1.719 -7.855 225 HH TYR 68 HH TYR 68 4.370 0.394 -7.322 226 H ASP 69 H ASP 69 10.233 4.611 -1.470 227 HA ASP 69 HA ASP 69 12.742 4.695 -2.912 228 HB2 ASP 69 1HB ASP 69 11.422 6.710 -1.960 229 HB3 ASP 69 2HB ASP 69 12.138 6.258 -0.415 230 H GLN 70 H GLN 70 11.568 3.722 0.265 231 HA GLN 70 HA GLN 70 13.948 3.341 1.608 232 HB2 GLN 70 1HB GLN 70 11.402 1.720 1.729 233 HB3 GLN 70 2HB GLN 70 12.727 1.545 2.873 234 HG2 GLN 70 1HG GLN 70 10.911 3.894 2.466 235 HG3 GLN 70 2HG GLN 70 11.163 2.935 3.923 236 HE21 GLN 70 1HE2 GLN 70 13.406 6.170 3.172 237 HE22 GLN 70 2HE2 GLN 70 12.080 5.678 2.180 238 H ARG 71 H ARG 71 12.212 0.971 -0.407 239 HA ARG 71 HA ARG 71 14.209 -1.030 -0.192 240 HB2 ARG 71 1HB ARG 71 12.169 -0.721 -2.397 241 HB3 ARG 71 2HB ARG 71 12.992 -2.198 -1.913 242 HG2 ARG 71 1HG ARG 71 10.978 -0.654 -0.293 243 HG3 ARG 71 2HG ARG 71 10.726 -2.207 -1.094 244 HD2 ARG 71 1HD ARG 71 12.612 -3.099 0.337 245 HD3 ARG 71 2HD ARG 71 12.508 -1.595 1.252 246 HE ARG 71 HE ARG 71 10.001 -2.984 0.997 247 HH11 ARG 71 1HH1 ARG 71 12.930 -2.661 2.851 248 HH12 ARG 71 2HH1 ARG 71 12.234 -3.298 4.304 249 HH21 ARG 71 1HH2 ARG 71 9.074 -3.824 2.904 250 HH22 ARG 71 2HH2 ARG 71 10.041 -3.960 4.333 251 H GLN 72 H GLN 72 13.940 1.810 -2.087 252 HA GLN 72 HA GLN 72 16.179 0.915 -3.782 253 HB2 GLN 72 1HB GLN 72 13.758 2.525 -4.376 254 HB3 GLN 72 2HB GLN 72 15.253 3.027 -5.156 255 HG2 GLN 72 1HG GLN 72 15.494 0.928 -6.235 256 HG3 GLN 72 2HG GLN 72 14.195 0.218 -5.278 257 HE21 GLN 72 1HE2 GLN 72 13.292 2.755 -8.362 258 HE22 GLN 72 2HE2 GLN 72 14.811 2.867 -7.548 Start of MODEL 9 1 H ILE 40 H ILE 40 2.091 -0.742 -1.552 2 HA ILE 40 HA ILE 40 4.064 -2.120 0.138 3 HB ILE 40 HB ILE 40 4.857 0.034 0.843 4 HG12 ILE 40 1HG1 ILE 40 3.682 1.996 -0.628 5 HG13 ILE 40 2HG1 ILE 40 2.305 0.941 -0.334 6 HG21 ILE 40 1HG2 ILE 40 4.673 0.747 -1.973 7 HG22 ILE 40 2HG2 ILE 40 6.082 0.329 -1.000 8 HG23 ILE 40 3HG2 ILE 40 5.095 -0.945 -1.715 9 HD11 ILE 40 1HD1 ILE 40 3.011 1.032 2.123 10 HD12 ILE 40 2HD1 ILE 40 3.998 2.413 1.642 11 HD13 ILE 40 3HD1 ILE 40 2.249 2.458 1.420 12 H ALA 41 H ALA 41 0.932 -0.656 0.109 13 HA ALA 41 HA ALA 41 0.146 -1.781 2.548 14 HB1 ALA 41 1HB ALA 41 1.532 -0.261 3.707 15 HB2 ALA 41 2HB ALA 41 1.008 1.096 2.709 16 HB3 ALA 41 3HB ALA 41 -0.110 0.365 3.861 17 H LEU 42 H LEU 42 -0.284 0.798 0.203 18 HA LEU 42 HA LEU 42 -3.194 0.388 0.388 19 HB2 LEU 42 1HB LEU 42 -3.275 2.838 -0.451 20 HB3 LEU 42 2HB LEU 42 -3.020 2.508 1.261 21 HG LEU 42 HG LEU 42 -0.496 2.719 -0.115 22 HD11 LEU 42 1HD1 LEU 42 -0.577 4.714 -1.171 23 HD12 LEU 42 2HD1 LEU 42 -1.834 5.351 -0.112 24 HD13 LEU 42 3HD1 LEU 42 -2.260 4.251 -1.423 25 HD21 LEU 42 1HD2 LEU 42 -0.235 4.559 1.601 26 HD22 LEU 42 2HD2 LEU 42 -0.596 2.952 2.233 27 HD23 LEU 42 3HD2 LEU 42 -1.870 4.168 2.135 28 HA PRO 43 HA PRO 43 -3.223 -0.370 -3.934 29 HB2 PRO 43 1HB PRO 43 -5.564 0.774 -4.695 30 HB3 PRO 43 2HB PRO 43 -5.487 -0.720 -3.754 31 HG2 PRO 43 1HG PRO 43 -5.979 2.082 -2.822 32 HG3 PRO 43 2HG PRO 43 -6.793 0.583 -2.338 33 HD2 PRO 43 1HD PRO 43 -4.867 1.745 -0.832 34 HD3 PRO 43 2HD PRO 43 -5.107 -0.013 -0.885 35 H ALA 44 H ALA 44 -1.408 1.514 -3.659 36 HA ALA 44 HA ALA 44 -2.195 3.811 -5.307 37 HB1 ALA 44 1HB ALA 44 0.536 3.813 -4.293 38 HB2 ALA 44 2HB ALA 44 -0.729 5.035 -4.152 39 HB3 ALA 44 3HB ALA 44 -0.679 3.684 -3.020 40 H PHE 45 H PHE 45 0.267 4.497 -6.357 41 HA PHE 45 HA PHE 45 1.484 4.185 -8.257 42 HB2 PHE 45 1HB PHE 45 1.754 1.273 -7.660 43 HB3 PHE 45 2HB PHE 45 2.977 2.429 -8.177 44 HD1 PHE 45 HD1 PHE 45 4.013 3.949 -6.550 45 HD2 PHE 45 HD2 PHE 45 1.283 0.910 -5.355 46 HE1 PHE 45 HE1 PHE 45 4.784 4.176 -4.225 47 HE2 PHE 45 HE2 PHE 45 2.049 1.133 -3.027 48 HZ PHE 45 HZ PHE 45 3.801 2.768 -2.460 49 H SER 46 H SER 46 -1.433 3.681 -8.344 50 HA SER 46 HA SER 46 -1.504 2.506 -10.983 51 HB2 SER 46 1HB SER 46 -2.674 1.141 -8.592 52 HB3 SER 46 2HB SER 46 -3.534 1.045 -10.128 53 HG SER 46 HG SER 46 -0.993 0.060 -9.442 54 H GLN 47 H GLN 47 -2.038 5.090 -9.703 55 HA GLN 47 HA GLN 47 -4.903 5.439 -9.786 56 HB2 GLN 47 1HB GLN 47 -4.438 7.776 -9.287 57 HB3 GLN 47 2HB GLN 47 -3.521 6.730 -8.211 58 HG2 GLN 47 1HG GLN 47 -1.618 7.656 -8.845 59 HG3 GLN 47 2HG GLN 47 -1.966 7.318 -10.540 60 HE21 GLN 47 1HE2 GLN 47 -2.876 10.570 -11.341 61 HE22 GLN 47 2HE2 GLN 47 -2.740 8.921 -11.839 62 H VAL 48 H VAL 48 -5.195 7.887 -11.009 63 HA VAL 48 HA VAL 48 -4.259 7.529 -13.763 64 HB VAL 48 HB VAL 48 -6.424 6.461 -13.763 65 HG11 VAL 48 1HG1 VAL 48 -7.255 7.644 -11.716 66 HG12 VAL 48 2HG1 VAL 48 -7.608 9.036 -12.742 67 HG13 VAL 48 3HG1 VAL 48 -8.434 7.502 -13.019 68 HG21 VAL 48 1HG2 VAL 48 -7.394 8.884 -15.002 69 HG22 VAL 48 2HG2 VAL 48 -5.698 8.599 -15.393 70 HG23 VAL 48 3HG2 VAL 48 -6.904 7.361 -15.744 71 H ASP 49 H ASP 49 -5.911 9.584 -11.408 72 HA ASP 49 HA ASP 49 -4.839 11.934 -12.828 73 HB2 ASP 49 1HB ASP 49 -7.553 11.331 -11.994 74 HB3 ASP 49 2HB ASP 49 -6.981 12.837 -11.281 75 HA PRO 50 HA PRO 50 -2.784 13.124 -9.140 76 HB2 PRO 50 1HB PRO 50 -2.973 15.830 -9.252 77 HB3 PRO 50 2HB PRO 50 -1.922 14.895 -10.322 78 HG2 PRO 50 1HG PRO 50 -4.639 16.032 -10.856 79 HG3 PRO 50 2HG PRO 50 -3.205 16.024 -11.899 80 HD2 PRO 50 1HD PRO 50 -5.244 14.270 -12.211 81 HD3 PRO 50 2HD PRO 50 -3.559 13.851 -12.581 82 H GLU 51 H GLU 51 -5.976 14.535 -9.681 83 HA GLU 51 HA GLU 51 -6.472 15.658 -7.206 84 HB2 GLU 51 1HB GLU 51 -8.308 14.283 -9.158 85 HB3 GLU 51 2HB GLU 51 -8.906 15.040 -7.688 86 HG2 GLU 51 1HG GLU 51 -7.335 17.001 -8.800 87 HG3 GLU 51 2HG GLU 51 -8.079 16.235 -10.203 88 H VAL 52 H VAL 52 -6.364 12.306 -8.123 89 HA VAL 52 HA VAL 52 -7.704 11.306 -5.798 90 HB VAL 52 HB VAL 52 -5.790 9.716 -7.488 91 HG11 VAL 52 1HG1 VAL 52 -8.200 9.082 -5.807 92 HG12 VAL 52 2HG1 VAL 52 -7.549 7.946 -6.990 93 HG13 VAL 52 3HG1 VAL 52 -6.551 8.479 -5.637 94 HG21 VAL 52 1HG2 VAL 52 -7.835 9.167 -8.882 95 HG22 VAL 52 2HG2 VAL 52 -8.593 10.584 -8.154 96 HG23 VAL 52 3HG2 VAL 52 -7.132 10.766 -9.124 97 H PHE 53 H PHE 53 -4.298 11.462 -6.816 98 HA PHE 53 HA PHE 53 -3.244 10.344 -4.448 99 HB2 PHE 53 1HB PHE 53 -2.169 10.840 -6.829 100 HB3 PHE 53 2HB PHE 53 -1.635 12.307 -6.013 101 HD1 PHE 53 HD1 PHE 53 -0.629 11.816 -3.571 102 HD2 PHE 53 HD2 PHE 53 -0.720 9.073 -6.824 103 HE1 PHE 53 HE1 PHE 53 1.252 10.580 -2.576 104 HE2 PHE 53 HE2 PHE 53 1.160 7.832 -5.834 105 HZ PHE 53 HZ PHE 53 2.149 8.585 -3.708 106 H ALA 54 H ALA 54 -3.846 13.676 -5.456 107 HA ALA 54 HA ALA 54 -2.692 14.834 -3.105 108 HB1 ALA 54 1HB ALA 54 -4.669 16.339 -4.735 109 HB2 ALA 54 2HB ALA 54 -3.128 16.863 -4.055 110 HB3 ALA 54 3HB ALA 54 -3.155 15.851 -5.499 111 H ALA 55 H ALA 55 -5.708 13.411 -3.856 112 HA ALA 55 HA ALA 55 -7.390 14.838 -2.091 113 HB1 ALA 55 1HB ALA 55 -8.821 13.620 -3.283 114 HB2 ALA 55 2HB ALA 55 -7.568 12.469 -3.747 115 HB3 ALA 55 3HB ALA 55 -8.424 12.271 -2.218 116 H LEU 56 H LEU 56 -5.349 11.987 -1.673 117 HA LEU 56 HA LEU 56 -6.224 11.505 1.018 118 HB2 LEU 56 1HB LEU 56 -4.102 10.385 -0.761 119 HB3 LEU 56 2HB LEU 56 -4.068 10.038 0.967 120 HG LEU 56 HG LEU 56 -6.574 9.499 -0.556 121 HD11 LEU 56 1HD1 LEU 56 -5.603 8.067 -1.943 122 HD12 LEU 56 2HD1 LEU 56 -5.120 7.111 -0.542 123 HD13 LEU 56 3HD1 LEU 56 -4.028 8.331 -1.195 124 HD21 LEU 56 1HD2 LEU 56 -6.421 7.495 1.080 125 HD22 LEU 56 2HD2 LEU 56 -6.842 9.089 1.707 126 HD23 LEU 56 3HD2 LEU 56 -5.199 8.473 1.895 127 HA PRO 57 HA PRO 57 -3.507 14.084 3.302 128 HB2 PRO 57 1HB PRO 57 -2.793 12.488 5.379 129 HB3 PRO 57 2HB PRO 57 -4.410 13.183 5.213 130 HG2 PRO 57 1HG PRO 57 -3.451 10.431 4.526 131 HG3 PRO 57 2HG PRO 57 -4.950 10.925 5.336 132 HD2 PRO 57 1HD PRO 57 -4.862 10.261 2.712 133 HD3 PRO 57 2HD PRO 57 -5.989 11.474 3.353 134 H ALA 58 H ALA 58 -1.415 14.682 3.252 135 HA ALA 58 HA ALA 58 0.496 13.386 1.749 136 HB1 ALA 58 1HB ALA 58 2.154 14.849 2.929 137 HB2 ALA 58 2HB ALA 58 0.763 15.697 2.251 138 HB3 ALA 58 3HB ALA 58 0.841 15.374 3.983 139 H GLU 59 H GLU 59 -0.244 13.016 5.156 140 HA GLU 59 HA GLU 59 2.037 11.686 6.026 141 HB2 GLU 59 1HB GLU 59 0.209 12.471 7.502 142 HB3 GLU 59 2HB GLU 59 -0.812 11.174 6.898 143 HG2 GLU 59 1HG GLU 59 -0.073 10.145 8.758 144 HG3 GLU 59 2HG GLU 59 1.271 9.718 7.700 145 H LEU 60 H LEU 60 -0.841 10.424 4.408 146 HA LEU 60 HA LEU 60 0.196 7.714 4.464 147 HB2 LEU 60 1HB LEU 60 -2.071 7.616 4.704 148 HB3 LEU 60 2HB LEU 60 -2.350 9.018 3.673 149 HG LEU 60 HG LEU 60 -1.374 6.518 2.391 150 HD11 LEU 60 1HD1 LEU 60 -3.694 5.699 2.200 151 HD12 LEU 60 2HD1 LEU 60 -4.199 6.928 3.359 152 HD13 LEU 60 3HD1 LEU 60 -3.085 5.654 3.855 153 HD21 LEU 60 1HD2 LEU 60 -2.482 9.032 1.617 154 HD22 LEU 60 2HD2 LEU 60 -3.545 7.738 1.064 155 HD23 LEU 60 3HD2 LEU 60 -1.842 7.740 0.601 156 H GLN 61 H GLN 61 -0.310 10.321 2.149 157 HA GLN 61 HA GLN 61 0.304 8.878 -0.187 158 HB2 GLN 61 1HB GLN 61 -0.156 10.827 -1.180 159 HB3 GLN 61 2HB GLN 61 -0.444 11.485 0.425 160 HG2 GLN 61 1HG GLN 61 1.766 12.338 0.564 161 HG3 GLN 61 2HG GLN 61 2.257 11.469 -0.890 162 HE21 GLN 61 1HE2 GLN 61 -0.426 14.461 -1.590 163 HE22 GLN 61 2HE2 GLN 61 -0.729 13.256 -0.390 164 H ARG 62 H ARG 62 2.300 10.314 2.273 165 HA ARG 62 HA ARG 62 4.723 10.177 0.714 166 HB2 ARG 62 1HB ARG 62 5.790 11.178 2.520 167 HB3 ARG 62 2HB ARG 62 4.155 11.810 2.649 168 HG2 ARG 62 1HG ARG 62 3.801 9.762 4.231 169 HG3 ARG 62 2HG ARG 62 5.560 9.823 4.364 170 HD2 ARG 62 1HD ARG 62 5.414 12.175 5.047 171 HD3 ARG 62 2HD ARG 62 3.657 12.093 4.934 172 HE ARG 62 HE ARG 62 3.630 11.109 6.990 173 HH11 ARG 62 1HH1 ARG 62 6.808 10.730 5.619 174 HH12 ARG 62 2HH1 ARG 62 7.480 10.014 7.047 175 HH21 ARG 62 1HH2 ARG 62 4.504 10.168 8.875 176 HH22 ARG 62 2HH2 ARG 62 6.169 9.695 8.898 177 H GLU 63 H GLU 63 2.972 8.129 2.891 178 HA GLU 63 HA GLU 63 5.134 6.416 3.601 179 HB2 GLU 63 1HB GLU 63 3.207 6.456 5.021 180 HB3 GLU 63 2HB GLU 63 2.139 6.057 3.683 181 HG2 GLU 63 1HG GLU 63 2.551 3.860 3.837 182 HG3 GLU 63 2HG GLU 63 4.261 4.098 4.193 183 H LEU 64 H LEU 64 2.918 6.580 0.920 184 HA LEU 64 HA LEU 64 3.578 3.934 -0.047 185 HB2 LEU 64 1HB LEU 64 1.971 4.258 -1.680 186 HB3 LEU 64 2HB LEU 64 1.345 5.177 -0.313 187 HG LEU 64 HG LEU 64 2.671 7.128 -1.608 188 HD11 LEU 64 1HD1 LEU 64 3.398 6.239 -3.557 189 HD12 LEU 64 2HD1 LEU 64 1.754 6.621 -4.065 190 HD13 LEU 64 3HD1 LEU 64 2.165 4.978 -3.574 191 HD21 LEU 64 1HD2 LEU 64 0.120 6.629 -0.947 192 HD22 LEU 64 2HD2 LEU 64 -0.009 6.543 -2.704 193 HD23 LEU 64 3HD2 LEU 64 0.613 8.004 -1.935 194 H LYS 65 H LYS 65 4.500 7.251 -0.670 195 HA LYS 65 HA LYS 65 5.996 6.609 -3.050 196 HB2 LYS 65 1HB LYS 65 5.962 9.132 -1.384 197 HB3 LYS 65 2HB LYS 65 6.708 8.962 -2.967 198 HG2 LYS 65 1HG LYS 65 4.674 8.862 -4.061 199 HG3 LYS 65 2HG LYS 65 3.802 8.372 -2.607 200 HD2 LYS 65 1HD LYS 65 3.214 10.506 -2.354 201 HD3 LYS 65 2HD LYS 65 4.903 10.853 -1.977 202 HE2 LYS 65 1HE LYS 65 5.355 11.289 -4.326 203 HE3 LYS 65 2HE LYS 65 3.692 10.876 -4.741 204 HZ1 LYS 65 1HZ LYS 65 4.732 13.267 -3.396 205 HZ2 LYS 65 2HZ LYS 65 3.165 12.748 -3.028 206 HZ3 LYS 65 3HZ LYS 65 3.572 13.141 -4.621 207 H ALA 66 H ALA 66 6.711 7.332 0.336 208 HA ALA 66 HA ALA 66 9.535 7.295 0.057 209 HB1 ALA 66 1HB ALA 66 8.320 8.361 1.941 210 HB2 ALA 66 2HB ALA 66 7.930 6.751 2.550 211 HB3 ALA 66 3HB ALA 66 9.611 7.276 2.457 212 H ALA 67 H ALA 67 7.167 4.845 1.042 213 HA ALA 67 HA ALA 67 8.853 2.801 1.806 214 HB1 ALA 67 1HB ALA 67 6.138 2.859 0.574 215 HB2 ALA 67 2HB ALA 67 6.964 1.313 0.774 216 HB3 ALA 67 3HB ALA 67 6.636 2.326 2.180 217 H TYR 68 H TYR 68 7.843 3.715 -1.459 218 HA TYR 68 HA TYR 68 9.075 1.538 -2.783 219 HB2 TYR 68 1HB TYR 68 7.737 4.029 -3.537 220 HB3 TYR 68 2HB TYR 68 9.031 3.577 -4.641 221 HD1 TYR 68 HD1 TYR 68 6.433 1.642 -2.767 222 HD2 TYR 68 HD2 TYR 68 8.190 2.565 -6.530 223 HE1 TYR 68 HE1 TYR 68 4.931 0.029 -3.857 224 HE2 TYR 68 HE2 TYR 68 6.692 0.956 -7.631 225 HH TYR 68 HH TYR 68 4.708 -1.239 -5.827 226 H ASP 69 H ASP 69 10.238 4.602 -1.623 227 HA ASP 69 HA ASP 69 12.713 4.461 -3.117 228 HB2 ASP 69 1HB ASP 69 11.278 6.519 -1.920 229 HB3 ASP 69 2HB ASP 69 12.693 6.334 -0.888 230 H GLN 70 H GLN 70 11.537 3.655 0.066 231 HA GLN 70 HA GLN 70 13.840 3.516 1.557 232 HB2 GLN 70 1HB GLN 70 11.245 2.110 1.583 233 HB3 GLN 70 2HB GLN 70 12.552 1.290 2.427 234 HG2 GLN 70 1HG GLN 70 11.348 2.641 3.987 235 HG3 GLN 70 2HG GLN 70 12.943 3.347 3.736 236 HE21 GLN 70 1HE2 GLN 70 11.747 6.254 2.131 237 HE22 GLN 70 2HE2 GLN 70 13.083 5.166 2.253 238 H ARG 71 H ARG 71 12.465 0.851 -0.378 239 HA ARG 71 HA ARG 71 14.729 -0.831 -0.036 240 HB2 ARG 71 1HB ARG 71 13.686 -2.170 -1.878 241 HB3 ARG 71 2HB ARG 71 12.613 -1.841 -0.524 242 HG2 ARG 71 1HG ARG 71 12.372 0.224 -2.505 243 HG3 ARG 71 2HG ARG 71 12.138 -1.366 -3.235 244 HD2 ARG 71 1HD ARG 71 10.770 -0.672 -0.668 245 HD3 ARG 71 2HD ARG 71 10.111 -0.105 -2.202 246 HE ARG 71 HE ARG 71 10.611 -2.854 -2.401 247 HH11 ARG 71 1HH1 ARG 71 8.496 -0.643 -0.741 248 HH12 ARG 71 2HH1 ARG 71 7.193 -1.779 -0.615 249 HH21 ARG 71 1HH2 ARG 71 8.903 -4.358 -2.242 250 HH22 ARG 71 2HH2 ARG 71 7.427 -3.892 -1.469 251 H GLN 72 H GLN 72 14.085 1.825 -2.077 252 HA GLN 72 HA GLN 72 16.660 1.918 -3.151 253 HB2 GLN 72 1HB GLN 72 16.000 1.474 -5.582 254 HB3 GLN 72 2HB GLN 72 16.226 0.074 -4.542 255 HG2 GLN 72 1HG GLN 72 14.103 -0.572 -4.751 256 HG3 GLN 72 2HG GLN 72 13.486 1.070 -4.576 257 HE21 GLN 72 1HE2 GLN 72 13.589 1.774 -8.064 258 HE22 GLN 72 2HE2 GLN 72 13.840 2.488 -6.511 Start of MODEL 10 1 H ILE 40 H ILE 40 3.327 -3.281 -0.074 2 HA ILE 40 HA ILE 40 2.846 -0.764 -1.480 3 HB ILE 40 HB ILE 40 5.211 -0.401 -1.419 4 HG12 ILE 40 1HG1 ILE 40 6.218 -2.582 0.078 5 HG13 ILE 40 2HG1 ILE 40 5.308 -3.267 -1.263 6 HG21 ILE 40 1HG2 ILE 40 4.754 -1.590 1.275 7 HG22 ILE 40 2HG2 ILE 40 5.458 -0.035 0.835 8 HG23 ILE 40 3HG2 ILE 40 3.715 -0.276 0.727 9 HD11 ILE 40 1HD1 ILE 40 7.659 -2.977 -1.818 10 HD12 ILE 40 2HD1 ILE 40 6.631 -1.967 -2.835 11 HD13 ILE 40 3HD1 ILE 40 7.527 -1.248 -1.497 12 H ALA 41 H ALA 41 3.209 -4.050 -2.149 13 HA ALA 41 HA ALA 41 4.528 -3.818 -4.685 14 HB1 ALA 41 1HB ALA 41 4.546 -5.867 -3.236 15 HB2 ALA 41 2HB ALA 41 2.868 -6.133 -3.713 16 HB3 ALA 41 3HB ALA 41 4.144 -6.151 -4.930 17 H LEU 42 H LEU 42 2.588 -1.964 -4.789 18 HA LEU 42 HA LEU 42 0.810 -3.043 -6.843 19 HB2 LEU 42 1HB LEU 42 -0.287 -1.127 -4.824 20 HB3 LEU 42 2HB LEU 42 -1.153 -2.183 -5.938 21 HG LEU 42 HG LEU 42 0.056 -4.030 -4.396 22 HD11 LEU 42 1HD1 LEU 42 0.663 -3.342 -2.367 23 HD12 LEU 42 2HD1 LEU 42 -0.777 -2.341 -2.185 24 HD13 LEU 42 3HD1 LEU 42 0.636 -1.707 -3.028 25 HD21 LEU 42 1HD2 LEU 42 -2.079 -4.227 -3.220 26 HD22 LEU 42 2HD2 LEU 42 -2.317 -3.929 -4.942 27 HD23 LEU 42 3HD2 LEU 42 -2.539 -2.619 -3.780 28 HA PRO 43 HA PRO 43 2.876 0.930 -8.055 29 HB2 PRO 43 1HB PRO 43 3.607 0.063 -10.521 30 HB3 PRO 43 2HB PRO 43 4.595 -0.200 -9.079 31 HG2 PRO 43 1HG PRO 43 2.714 -2.079 -10.455 32 HG3 PRO 43 2HG PRO 43 4.328 -2.397 -9.794 33 HD2 PRO 43 1HD PRO 43 2.058 -3.064 -8.478 34 HD3 PRO 43 2HD PRO 43 3.545 -2.584 -7.635 35 H ALA 44 H ALA 44 0.390 1.293 -7.925 36 HA ALA 44 HA ALA 44 -0.699 1.482 -10.657 37 HB1 ALA 44 1HB ALA 44 -1.836 0.313 -8.424 38 HB2 ALA 44 2HB ALA 44 -2.643 1.878 -8.541 39 HB3 ALA 44 3HB ALA 44 -2.671 0.766 -9.910 40 H PHE 45 H PHE 45 0.279 3.228 -7.859 41 HA PHE 45 HA PHE 45 -1.160 5.639 -8.504 42 HB2 PHE 45 1HB PHE 45 0.150 6.634 -6.658 43 HB3 PHE 45 2HB PHE 45 -0.651 5.143 -6.175 44 HD1 PHE 45 HD1 PHE 45 0.611 3.171 -5.634 45 HD2 PHE 45 HD2 PHE 45 2.564 6.727 -6.920 46 HE1 PHE 45 HE1 PHE 45 2.765 2.260 -4.869 47 HE2 PHE 45 HE2 PHE 45 4.721 5.823 -6.157 48 HZ PHE 45 HZ PHE 45 4.824 3.586 -5.131 49 H SER 46 H SER 46 1.390 4.156 -9.915 50 HA SER 46 HA SER 46 3.382 6.037 -10.252 51 HB2 SER 46 1HB SER 46 2.858 3.560 -11.302 52 HB3 SER 46 2HB SER 46 2.698 4.593 -12.722 53 HG SER 46 HG SER 46 4.937 4.028 -11.167 54 H GLN 47 H GLN 47 0.440 5.621 -12.209 55 HA GLN 47 HA GLN 47 0.394 8.454 -12.780 56 HB2 GLN 47 1HB GLN 47 1.869 7.710 -14.546 57 HB3 GLN 47 2HB GLN 47 0.759 6.418 -14.982 58 HG2 GLN 47 1HG GLN 47 -0.704 8.816 -15.114 59 HG3 GLN 47 2HG GLN 47 0.842 9.116 -15.905 60 HE21 GLN 47 1HE2 GLN 47 0.186 6.240 -18.158 61 HE22 GLN 47 2HE2 GLN 47 1.347 6.589 -16.928 62 H VAL 48 H VAL 48 -1.640 8.961 -12.338 63 HA VAL 48 HA VAL 48 -3.798 7.511 -13.637 64 HB VAL 48 HB VAL 48 -3.712 7.831 -10.634 65 HG11 VAL 48 1HG1 VAL 48 -5.854 6.245 -11.186 66 HG12 VAL 48 2HG1 VAL 48 -5.940 7.979 -10.868 67 HG13 VAL 48 3HG1 VAL 48 -5.903 7.386 -12.529 68 HG21 VAL 48 1HG2 VAL 48 -2.372 5.973 -11.184 69 HG22 VAL 48 2HG2 VAL 48 -3.942 5.302 -10.743 70 HG23 VAL 48 3HG2 VAL 48 -3.488 5.439 -12.441 71 H ASP 49 H ASP 49 -3.563 9.808 -10.922 72 HA ASP 49 HA ASP 49 -4.244 12.094 -12.414 73 HB2 ASP 49 1HB ASP 49 -6.441 10.421 -11.975 74 HB3 ASP 49 2HB ASP 49 -6.600 11.698 -10.772 75 HA PRO 50 HA PRO 50 -2.808 13.889 -8.665 76 HB2 PRO 50 1HB PRO 50 -3.678 16.435 -9.025 77 HB3 PRO 50 2HB PRO 50 -2.314 15.751 -9.917 78 HG2 PRO 50 1HG PRO 50 -5.161 16.089 -10.777 79 HG3 PRO 50 2HG PRO 50 -3.673 16.399 -11.689 80 HD2 PRO 50 1HD PRO 50 -5.143 14.150 -12.023 81 HD3 PRO 50 2HD PRO 50 -3.377 14.174 -12.210 82 H GLU 51 H GLU 51 -6.182 14.294 -9.593 83 HA GLU 51 HA GLU 51 -7.131 15.342 -7.158 84 HB2 GLU 51 1HB GLU 51 -8.373 13.964 -9.495 85 HB3 GLU 51 2HB GLU 51 -9.323 14.135 -8.026 86 HG2 GLU 51 1HG GLU 51 -9.322 16.459 -8.148 87 HG3 GLU 51 2HG GLU 51 -7.958 16.492 -9.265 88 H VAL 52 H VAL 52 -6.081 12.206 -8.027 89 HA VAL 52 HA VAL 52 -7.539 10.881 -5.886 90 HB VAL 52 HB VAL 52 -5.373 9.512 -7.414 91 HG11 VAL 52 1HG1 VAL 52 -6.407 8.137 -5.830 92 HG12 VAL 52 2HG1 VAL 52 -8.015 8.761 -6.205 93 HG13 VAL 52 3HG1 VAL 52 -7.188 7.705 -7.351 94 HG21 VAL 52 1HG2 VAL 52 -7.891 10.598 -8.565 95 HG22 VAL 52 2HG2 VAL 52 -6.304 10.397 -9.307 96 HG23 VAL 52 3HG2 VAL 52 -7.355 8.999 -9.082 97 H PHE 53 H PHE 53 -4.136 11.427 -6.791 98 HA PHE 53 HA PHE 53 -3.066 10.397 -4.383 99 HB2 PHE 53 1HB PHE 53 -2.000 11.094 -6.778 100 HB3 PHE 53 2HB PHE 53 -1.503 12.470 -5.798 101 HD1 PHE 53 HD1 PHE 53 -0.593 11.690 -3.370 102 HD2 PHE 53 HD2 PHE 53 -0.492 9.388 -6.948 103 HE1 PHE 53 HE1 PHE 53 1.275 10.371 -2.464 104 HE2 PHE 53 HE2 PHE 53 1.376 8.064 -6.047 105 HZ PHE 53 HZ PHE 53 2.262 8.554 -3.802 106 H ALA 54 H ALA 54 -3.932 13.655 -5.434 107 HA ALA 54 HA ALA 54 -2.944 14.931 -3.070 108 HB1 ALA 54 1HB ALA 54 -4.023 16.932 -3.933 109 HB2 ALA 54 2HB ALA 54 -3.118 16.117 -5.208 110 HB3 ALA 54 3HB ALA 54 -4.874 15.971 -5.142 111 H ALA 55 H ALA 55 -5.808 13.241 -3.881 112 HA ALA 55 HA ALA 55 -7.643 14.514 -2.152 113 HB1 ALA 55 1HB ALA 55 -8.423 11.850 -2.301 114 HB2 ALA 55 2HB ALA 55 -8.951 13.169 -3.346 115 HB3 ALA 55 3HB ALA 55 -7.587 12.159 -3.823 116 H LEU 56 H LEU 56 -5.372 11.850 -1.688 117 HA LEU 56 HA LEU 56 -6.250 11.354 1.013 118 HB2 LEU 56 1HB LEU 56 -4.102 10.270 -0.758 119 HB3 LEU 56 2HB LEU 56 -4.048 9.957 0.975 120 HG LEU 56 HG LEU 56 -6.532 9.303 -0.547 121 HD11 LEU 56 1HD1 LEU 56 -5.330 8.017 -1.940 122 HD12 LEU 56 2HD1 LEU 56 -5.220 6.935 -0.553 123 HD13 LEU 56 3HD1 LEU 56 -3.901 8.050 -0.908 124 HD21 LEU 56 1HD2 LEU 56 -6.373 7.373 1.158 125 HD22 LEU 56 2HD2 LEU 56 -6.804 8.982 1.737 126 HD23 LEU 56 3HD2 LEU 56 -5.160 8.379 1.949 127 HA PRO 57 HA PRO 57 -3.605 14.066 3.226 128 HB2 PRO 57 1HB PRO 57 -2.828 12.537 5.331 129 HB3 PRO 57 2HB PRO 57 -4.468 13.176 5.161 130 HG2 PRO 57 1HG PRO 57 -3.425 10.443 4.524 131 HG3 PRO 57 2HG PRO 57 -4.934 10.904 5.333 132 HD2 PRO 57 1HD PRO 57 -4.839 10.190 2.722 133 HD3 PRO 57 2HD PRO 57 -6.001 11.379 3.345 134 H ALA 58 H ALA 58 -1.534 14.730 3.148 135 HA ALA 58 HA ALA 58 0.409 13.471 1.660 136 HB1 ALA 58 1HB ALA 58 1.411 15.155 3.865 137 HB2 ALA 58 2HB ALA 58 1.713 15.254 2.130 138 HB3 ALA 58 3HB ALA 58 0.213 15.894 2.802 139 H GLU 59 H GLU 59 -0.262 13.171 5.096 140 HA GLU 59 HA GLU 59 2.051 11.914 5.963 141 HB2 GLU 59 1HB GLU 59 0.392 12.604 7.552 142 HB3 GLU 59 2HB GLU 59 -0.814 11.543 6.837 143 HG2 GLU 59 1HG GLU 59 -0.039 10.577 8.882 144 HG3 GLU 59 2HG GLU 59 0.536 9.597 7.535 145 H LEU 60 H LEU 60 -0.808 10.520 4.415 146 HA LEU 60 HA LEU 60 0.334 7.853 4.493 147 HB2 LEU 60 1HB LEU 60 -1.924 7.677 4.782 148 HB3 LEU 60 2HB LEU 60 -2.275 9.045 3.728 149 HG LEU 60 HG LEU 60 -1.227 6.558 2.479 150 HD11 LEU 60 1HD1 LEU 60 -2.867 5.642 3.978 151 HD12 LEU 60 2HD1 LEU 60 -3.532 5.661 2.345 152 HD13 LEU 60 3HD1 LEU 60 -4.038 6.877 3.517 153 HD21 LEU 60 1HD2 LEU 60 -1.779 7.721 0.673 154 HD22 LEU 60 2HD2 LEU 60 -2.447 9.011 1.675 155 HD23 LEU 60 3HD2 LEU 60 -3.470 7.664 1.172 156 H GLN 61 H GLN 61 -0.313 10.400 2.148 157 HA GLN 61 HA GLN 61 0.290 8.954 -0.182 158 HB2 GLN 61 1HB GLN 61 -0.259 10.883 -1.162 159 HB3 GLN 61 2HB GLN 61 -0.457 11.573 0.443 160 HG2 GLN 61 1HG GLN 61 1.734 12.454 0.439 161 HG3 GLN 61 2HG GLN 61 2.181 11.522 -0.989 162 HE21 GLN 61 1HE2 GLN 61 -0.544 14.464 -1.737 163 HE22 GLN 61 2HE2 GLN 61 -0.801 13.311 -0.476 164 H ARG 62 H ARG 62 2.316 10.460 2.215 165 HA ARG 62 HA ARG 62 4.706 10.326 0.603 166 HB2 ARG 62 1HB ARG 62 5.799 11.384 2.362 167 HB3 ARG 62 2HB ARG 62 4.158 12.001 2.505 168 HG2 ARG 62 1HG ARG 62 3.873 9.973 4.141 169 HG3 ARG 62 2HG ARG 62 5.630 10.098 4.253 170 HD2 ARG 62 1HD ARG 62 5.388 12.482 4.846 171 HD3 ARG 62 2HD ARG 62 3.636 12.291 4.808 172 HE ARG 62 HE ARG 62 3.737 11.302 6.867 173 HH11 ARG 62 1HH1 ARG 62 6.923 11.339 5.466 174 HH12 ARG 62 2HH1 ARG 62 7.705 10.776 6.906 175 HH21 ARG 62 1HH2 ARG 62 4.755 10.560 8.769 176 HH22 ARG 62 2HH2 ARG 62 6.471 10.332 8.784 177 H GLU 63 H GLU 63 3.019 8.290 2.826 178 HA GLU 63 HA GLU 63 5.231 6.631 3.538 179 HB2 GLU 63 1HB GLU 63 3.347 6.680 5.012 180 HB3 GLU 63 2HB GLU 63 2.245 6.238 3.715 181 HG2 GLU 63 1HG GLU 63 2.680 4.051 3.913 182 HG3 GLU 63 2HG GLU 63 4.400 4.312 4.198 183 H LEU 64 H LEU 64 2.956 6.715 0.907 184 HA LEU 64 HA LEU 64 3.611 4.049 -0.010 185 HB2 LEU 64 1HB LEU 64 1.966 4.326 -1.617 186 HB3 LEU 64 2HB LEU 64 1.361 5.259 -0.251 187 HG LEU 64 HG LEU 64 2.638 7.202 -1.613 188 HD11 LEU 64 1HD1 LEU 64 3.278 6.394 -3.603 189 HD12 LEU 64 2HD1 LEU 64 1.575 6.555 -4.028 190 HD13 LEU 64 3HD1 LEU 64 2.207 4.997 -3.496 191 HD21 LEU 64 1HD2 LEU 64 0.128 6.737 -0.850 192 HD22 LEU 64 2HD2 LEU 64 -0.080 6.540 -2.590 193 HD23 LEU 64 3HD2 LEU 64 0.559 8.052 -1.944 194 H LYS 65 H LYS 65 4.540 7.344 -0.680 195 HA LYS 65 HA LYS 65 5.934 6.704 -3.118 196 HB2 LYS 65 1HB LYS 65 6.032 9.197 -1.409 197 HB3 LYS 65 2HB LYS 65 6.710 9.037 -3.024 198 HG2 LYS 65 1HG LYS 65 4.627 8.992 -4.035 199 HG3 LYS 65 2HG LYS 65 3.804 8.525 -2.545 200 HD2 LYS 65 1HD LYS 65 3.236 10.706 -2.478 201 HD3 LYS 65 2HD LYS 65 4.856 10.904 -1.806 202 HE2 LYS 65 1HE LYS 65 5.740 11.605 -3.865 203 HE3 LYS 65 2HE LYS 65 4.345 11.009 -4.763 204 HZ1 LYS 65 1HZ LYS 65 3.102 12.752 -3.295 205 HZ2 LYS 65 2HZ LYS 65 3.907 13.234 -4.702 206 HZ3 LYS 65 3HZ LYS 65 4.631 13.468 -3.191 207 H ALA 66 H ALA 66 6.827 7.427 0.234 208 HA ALA 66 HA ALA 66 9.631 7.245 -0.191 209 HB1 ALA 66 1HB ALA 66 9.804 7.220 2.242 210 HB2 ALA 66 2HB ALA 66 8.680 8.466 1.699 211 HB3 ALA 66 3HB ALA 66 8.064 6.956 2.370 212 H ALA 67 H ALA 67 7.195 4.966 1.012 213 HA ALA 67 HA ALA 67 8.834 2.865 1.754 214 HB1 ALA 67 1HB ALA 67 6.885 1.400 1.250 215 HB2 ALA 67 2HB ALA 67 6.489 2.807 2.237 216 HB3 ALA 67 3HB ALA 67 6.086 2.793 0.520 217 H TYR 68 H TYR 68 7.916 3.940 -1.436 218 HA TYR 68 HA TYR 68 8.749 1.576 -2.808 219 HB2 TYR 68 1HB TYR 68 7.745 4.247 -3.536 220 HB3 TYR 68 2HB TYR 68 8.853 3.538 -4.705 221 HD1 TYR 68 HD1 TYR 68 7.678 2.667 -6.487 222 HD2 TYR 68 HD2 TYR 68 6.140 2.114 -2.559 223 HE1 TYR 68 HE1 TYR 68 5.845 1.307 -7.403 224 HE2 TYR 68 HE2 TYR 68 4.303 0.752 -3.464 225 HH TYR 68 HH TYR 68 3.230 0.127 -5.349 226 H ASP 69 H ASP 69 10.324 4.446 -1.666 227 HA ASP 69 HA ASP 69 12.714 3.962 -3.255 228 HB2 ASP 69 1HB ASP 69 11.566 6.255 -2.231 229 HB3 ASP 69 2HB ASP 69 12.919 5.971 -1.139 230 H GLN 70 H GLN 70 11.593 3.682 0.064 231 HA GLN 70 HA GLN 70 14.016 3.220 1.351 232 HB2 GLN 70 1HB GLN 70 11.268 2.111 1.930 233 HB3 GLN 70 2HB GLN 70 12.641 1.935 3.014 234 HG2 GLN 70 1HG GLN 70 11.172 4.429 2.246 235 HG3 GLN 70 2HG GLN 70 11.428 3.747 3.851 236 HE21 GLN 70 1HE2 GLN 70 14.056 6.331 2.253 237 HE22 GLN 70 2HE2 GLN 70 12.597 5.855 1.460 238 H ARG 71 H ARG 71 11.776 0.855 -0.086 239 HA ARG 71 HA ARG 71 13.396 -1.400 0.452 240 HB2 ARG 71 1HB ARG 71 11.295 -1.054 -1.695 241 HB3 ARG 71 2HB ARG 71 11.936 -2.584 -1.114 242 HG2 ARG 71 1HG ARG 71 10.330 -0.604 0.488 243 HG3 ARG 71 2HG ARG 71 9.759 -2.146 -0.153 244 HD2 ARG 71 1HD ARG 71 11.954 -2.933 1.236 245 HD3 ARG 71 2HD ARG 71 11.408 -1.568 2.210 246 HE ARG 71 HE ARG 71 9.185 -3.150 1.672 247 HH11 ARG 71 1HH1 ARG 71 12.209 -3.394 3.380 248 HH12 ARG 71 2HH1 ARG 71 11.608 -4.525 4.548 249 HH21 ARG 71 1HH2 ARG 71 8.382 -4.639 3.203 250 HH22 ARG 71 2HH2 ARG 71 9.431 -5.233 4.445 251 H GLN 72 H GLN 72 13.560 1.056 -1.930 252 HA GLN 72 HA GLN 72 14.872 1.392 -3.761 253 HB2 GLN 72 1HB GLN 72 16.502 -0.143 -1.847 254 HB3 GLN 72 2HB GLN 72 17.085 -0.177 -3.505 255 HG2 GLN 72 1HG GLN 72 16.350 2.440 -2.299 256 HG3 GLN 72 2HG GLN 72 17.865 1.674 -1.824 257 HE21 GLN 72 1HE2 GLN 72 17.710 3.769 -5.161 258 HE22 GLN 72 2HE2 GLN 72 16.566 3.844 -3.869 Start of MODEL 11 1 H ILE 40 H ILE 40 1.830 0.397 -1.141 2 HA ILE 40 HA ILE 40 2.521 1.572 -3.705 3 HB ILE 40 HB ILE 40 4.778 1.002 -3.236 4 HG12 ILE 40 1HG1 ILE 40 4.691 -0.314 -0.727 5 HG13 ILE 40 2HG1 ILE 40 3.590 -1.175 -1.797 6 HG21 ILE 40 1HG2 ILE 40 4.080 1.580 -0.447 7 HG22 ILE 40 2HG2 ILE 40 5.082 2.486 -1.579 8 HG23 ILE 40 3HG2 ILE 40 3.326 2.644 -1.634 9 HD11 ILE 40 1HD1 ILE 40 6.526 -0.931 -1.888 10 HD12 ILE 40 2HD1 ILE 40 5.479 -2.283 -2.321 11 HD13 ILE 40 3HD1 ILE 40 5.682 -0.933 -3.437 12 H ALA 41 H ALA 41 4.356 -0.188 -4.711 13 HA ALA 41 HA ALA 41 4.588 -2.018 -6.046 14 HB1 ALA 41 1HB ALA 41 4.306 -3.946 -4.967 15 HB2 ALA 41 2HB ALA 41 3.624 -2.995 -3.647 16 HB3 ALA 41 3HB ALA 41 2.560 -3.716 -4.855 17 H LEU 42 H LEU 42 2.206 -0.019 -6.220 18 HA LEU 42 HA LEU 42 0.558 -1.599 -8.077 19 HB2 LEU 42 1HB LEU 42 -0.935 0.547 -7.815 20 HB3 LEU 42 2HB LEU 42 -0.980 -0.755 -6.628 21 HG LEU 42 HG LEU 42 0.463 0.533 -5.143 22 HD11 LEU 42 1HD1 LEU 42 0.718 2.231 -7.533 23 HD12 LEU 42 2HD1 LEU 42 1.856 1.935 -6.219 24 HD13 LEU 42 3HD1 LEU 42 0.539 3.088 -6.002 25 HD21 LEU 42 1HD2 LEU 42 -2.024 1.867 -6.171 26 HD22 LEU 42 2HD2 LEU 42 -1.130 2.490 -4.785 27 HD23 LEU 42 3HD2 LEU 42 -1.823 0.869 -4.731 28 HA PRO 43 HA PRO 43 1.901 0.714 -11.555 29 HB2 PRO 43 1HB PRO 43 -0.392 1.014 -12.977 30 HB3 PRO 43 2HB PRO 43 0.449 -0.533 -12.826 31 HG2 PRO 43 1HG PRO 43 -1.938 0.479 -11.330 32 HG3 PRO 43 2HG PRO 43 -1.647 -1.131 -12.015 33 HD2 PRO 43 1HD PRO 43 -1.322 -0.588 -9.382 34 HD3 PRO 43 2HD PRO 43 -0.332 -1.787 -10.239 35 H ALA 44 H ALA 44 1.933 2.482 -9.612 36 HA ALA 44 HA ALA 44 0.283 4.756 -10.496 37 HB1 ALA 44 1HB ALA 44 0.030 4.013 -8.124 38 HB2 ALA 44 2HB ALA 44 1.710 4.481 -7.858 39 HB3 ALA 44 3HB ALA 44 0.518 5.697 -8.315 40 H PHE 45 H PHE 45 1.729 6.814 -9.362 41 HA PHE 45 HA PHE 45 3.418 8.267 -9.811 42 HB2 PHE 45 1HB PHE 45 5.039 5.734 -10.143 43 HB3 PHE 45 2HB PHE 45 5.703 7.354 -9.964 44 HD1 PHE 45 HD1 PHE 45 3.649 4.794 -8.243 45 HD2 PHE 45 HD2 PHE 45 6.091 8.257 -7.849 46 HE1 PHE 45 HE1 PHE 45 3.633 4.523 -5.797 47 HE2 PHE 45 HE2 PHE 45 6.080 7.992 -5.403 48 HZ PHE 45 HZ PHE 45 4.850 6.122 -4.374 49 H SER 46 H SER 46 1.756 7.052 -11.995 50 HA SER 46 HA SER 46 3.538 7.731 -14.243 51 HB2 SER 46 1HB SER 46 3.138 5.506 -14.702 52 HB3 SER 46 2HB SER 46 1.552 5.521 -13.930 53 HG SER 46 HG SER 46 0.836 5.689 -15.896 54 H GLN 47 H GLN 47 0.036 7.190 -14.013 55 HA GLN 47 HA GLN 47 -0.786 9.850 -14.033 56 HB2 GLN 47 1HB GLN 47 -1.502 9.975 -16.476 57 HB3 GLN 47 2HB GLN 47 0.208 10.212 -16.140 58 HG2 GLN 47 1HG GLN 47 0.823 8.331 -17.213 59 HG3 GLN 47 2HG GLN 47 -0.619 7.446 -16.719 60 HE21 GLN 47 1HE2 GLN 47 -2.596 8.674 -19.442 61 HE22 GLN 47 2HE2 GLN 47 -2.684 8.349 -17.747 62 H VAL 48 H VAL 48 -1.947 8.157 -12.601 63 HA VAL 48 HA VAL 48 -4.190 6.929 -14.044 64 HB VAL 48 HB VAL 48 -2.918 5.459 -12.526 65 HG11 VAL 48 1HG1 VAL 48 -4.033 6.783 -10.124 66 HG12 VAL 48 2HG1 VAL 48 -2.530 5.883 -10.330 67 HG13 VAL 48 3HG1 VAL 48 -2.644 7.551 -10.892 68 HG21 VAL 48 1HG2 VAL 48 -5.551 5.788 -11.184 69 HG22 VAL 48 2HG2 VAL 48 -5.533 5.454 -12.916 70 HG23 VAL 48 3HG2 VAL 48 -4.767 4.331 -11.793 71 H ASP 49 H ASP 49 -3.409 9.233 -11.507 72 HA ASP 49 HA ASP 49 -5.708 10.778 -11.896 73 HB2 ASP 49 1HB ASP 49 -6.457 8.525 -10.615 74 HB3 ASP 49 2HB ASP 49 -6.011 9.519 -9.230 75 HA PRO 50 HA PRO 50 -2.336 12.874 -9.640 76 HB2 PRO 50 1HB PRO 50 -2.689 15.248 -10.910 77 HB3 PRO 50 2HB PRO 50 -1.738 13.924 -11.594 78 HG2 PRO 50 1HG PRO 50 -4.562 14.728 -12.180 79 HG3 PRO 50 2HG PRO 50 -3.281 14.243 -13.305 80 HD2 PRO 50 1HD PRO 50 -5.242 12.552 -12.513 81 HD3 PRO 50 2HD PRO 50 -3.600 11.997 -12.897 82 H GLU 51 H GLU 51 -5.714 13.341 -9.892 83 HA GLU 51 HA GLU 51 -5.750 15.514 -7.943 84 HB2 GLU 51 1HB GLU 51 -7.330 15.911 -9.618 85 HB3 GLU 51 2HB GLU 51 -7.824 14.225 -9.685 86 HG2 GLU 51 1HG GLU 51 -9.221 14.413 -7.890 87 HG3 GLU 51 2HG GLU 51 -8.302 15.735 -7.173 88 H VAL 52 H VAL 52 -6.135 12.099 -8.135 89 HA VAL 52 HA VAL 52 -7.621 11.830 -5.681 90 HB VAL 52 HB VAL 52 -7.290 10.179 -7.806 91 HG11 VAL 52 1HG1 VAL 52 -4.945 9.720 -7.099 92 HG12 VAL 52 2HG1 VAL 52 -5.583 8.983 -5.628 93 HG13 VAL 52 3HG1 VAL 52 -5.958 8.281 -7.202 94 HG21 VAL 52 1HG2 VAL 52 -8.340 8.436 -6.388 95 HG22 VAL 52 2HG2 VAL 52 -7.997 9.429 -4.971 96 HG23 VAL 52 3HG2 VAL 52 -9.094 10.021 -6.219 97 H PHE 53 H PHE 53 -4.269 11.788 -6.667 98 HA PHE 53 HA PHE 53 -3.172 10.587 -4.368 99 HB2 PHE 53 1HB PHE 53 -2.115 11.255 -6.707 100 HB3 PHE 53 2HB PHE 53 -1.651 12.704 -5.822 101 HD1 PHE 53 HD1 PHE 53 -0.708 12.051 -3.340 102 HD2 PHE 53 HD2 PHE 53 -0.494 9.654 -6.850 103 HE1 PHE 53 HE1 PHE 53 1.230 10.860 -2.403 104 HE2 PHE 53 HE2 PHE 53 1.444 8.458 -5.919 105 HZ PHE 53 HZ PHE 53 2.308 9.060 -3.693 106 H ALA 54 H ALA 54 -3.611 14.012 -5.225 107 HA ALA 54 HA ALA 54 -2.613 15.005 -2.756 108 HB1 ALA 54 1HB ALA 54 -3.573 16.091 -5.219 109 HB2 ALA 54 2HB ALA 54 -4.355 16.918 -3.871 110 HB3 ALA 54 3HB ALA 54 -2.595 16.862 -3.969 111 H ALA 55 H ALA 55 -5.609 13.651 -3.695 112 HA ALA 55 HA ALA 55 -7.352 14.978 -1.918 113 HB1 ALA 55 1HB ALA 55 -8.127 12.239 -2.333 114 HB2 ALA 55 2HB ALA 55 -8.874 13.720 -2.934 115 HB3 ALA 55 3HB ALA 55 -7.566 12.961 -3.842 116 H LEU 56 H LEU 56 -5.306 12.123 -1.562 117 HA LEU 56 HA LEU 56 -6.278 11.500 1.066 118 HB2 LEU 56 1HB LEU 56 -4.074 10.491 -0.680 119 HB3 LEU 56 2HB LEU 56 -4.107 10.057 1.028 120 HG LEU 56 HG LEU 56 -6.546 9.574 -0.616 121 HD11 LEU 56 1HD1 LEU 56 -5.319 8.413 -2.101 122 HD12 LEU 56 2HD1 LEU 56 -5.290 7.195 -0.826 123 HD13 LEU 56 3HD1 LEU 56 -3.927 8.297 -1.023 124 HD21 LEU 56 1HD2 LEU 56 -5.248 8.434 1.825 125 HD22 LEU 56 2HD2 LEU 56 -6.419 7.482 0.913 126 HD23 LEU 56 3HD2 LEU 56 -6.892 9.034 1.606 127 HA PRO 57 HA PRO 57 -3.679 13.981 3.583 128 HB2 PRO 57 1HB PRO 57 -3.015 12.285 5.596 129 HB3 PRO 57 2HB PRO 57 -4.635 12.966 5.409 130 HG2 PRO 57 1HG PRO 57 -3.612 10.269 4.611 131 HG3 PRO 57 2HG PRO 57 -5.145 10.698 5.391 132 HD2 PRO 57 1HD PRO 57 -4.955 10.178 2.741 133 HD3 PRO 57 2HD PRO 57 -6.122 11.340 3.405 134 H ALA 58 H ALA 58 -1.596 14.609 3.634 135 HA ALA 58 HA ALA 58 0.386 13.433 2.133 136 HB1 ALA 58 1HB ALA 58 1.853 15.017 2.990 137 HB2 ALA 58 2HB ALA 58 0.276 15.777 3.202 138 HB3 ALA 58 3HB ALA 58 1.081 15.019 4.576 139 H GLU 59 H GLU 59 -0.431 12.869 5.504 140 HA GLU 59 HA GLU 59 1.821 11.497 6.355 141 HB2 GLU 59 1HB GLU 59 -1.086 11.236 7.087 142 HB3 GLU 59 2HB GLU 59 0.146 10.242 7.853 143 HG2 GLU 59 1HG GLU 59 0.172 13.250 7.830 144 HG3 GLU 59 2HG GLU 59 -0.481 12.267 9.140 145 H LEU 60 H LEU 60 -0.993 10.299 4.580 146 HA LEU 60 HA LEU 60 0.099 7.610 4.483 147 HB2 LEU 60 1HB LEU 60 -2.173 7.461 4.680 148 HB3 LEU 60 2HB LEU 60 -2.459 8.910 3.719 149 HG LEU 60 HG LEU 60 -1.409 6.496 2.334 150 HD11 LEU 60 1HD1 LEU 60 -3.137 5.523 3.694 151 HD12 LEU 60 2HD1 LEU 60 -3.722 5.668 2.037 152 HD13 LEU 60 3HD1 LEU 60 -4.258 6.816 3.264 153 HD21 LEU 60 1HD2 LEU 60 -2.531 9.031 1.658 154 HD22 LEU 60 2HD2 LEU 60 -3.565 7.754 1.017 155 HD23 LEU 60 3HD2 LEU 60 -1.853 7.798 0.595 156 H GLN 61 H GLN 61 -0.423 10.352 2.334 157 HA GLN 61 HA GLN 61 0.251 9.085 -0.082 158 HB2 GLN 61 1HB GLN 61 -0.284 11.087 -0.906 159 HB3 GLN 61 2HB GLN 61 -0.468 11.672 0.742 160 HG2 GLN 61 1HG GLN 61 1.775 12.461 0.796 161 HG3 GLN 61 2HG GLN 61 2.151 11.668 -0.733 162 HE21 GLN 61 1HE2 GLN 61 -0.487 14.762 -1.078 163 HE22 GLN 61 2HE2 GLN 61 -0.741 13.501 0.074 164 H ARG 62 H ARG 62 2.192 10.316 2.519 165 HA ARG 62 HA ARG 62 4.643 10.364 1.006 166 HB2 ARG 62 1HB ARG 62 5.662 11.169 2.929 167 HB3 ARG 62 2HB ARG 62 4.014 11.754 3.110 168 HG2 ARG 62 1HG ARG 62 3.688 9.519 4.432 169 HG3 ARG 62 2HG ARG 62 5.442 9.613 4.604 170 HD2 ARG 62 1HD ARG 62 5.257 11.805 5.614 171 HD3 ARG 62 2HD ARG 62 3.514 11.808 5.351 172 HE ARG 62 HE ARG 62 3.275 10.549 7.239 173 HH11 ARG 62 1HH1 ARG 62 6.575 10.326 6.153 174 HH12 ARG 62 2HH1 ARG 62 7.110 9.439 7.542 175 HH21 ARG 62 1HH2 ARG 62 3.967 9.382 9.073 176 HH22 ARG 62 2HH2 ARG 62 5.625 8.902 9.202 177 H GLU 63 H GLU 63 2.923 8.098 3.018 178 HA GLU 63 HA GLU 63 5.091 6.326 3.499 179 HB2 GLU 63 1HB GLU 63 3.190 6.204 4.943 180 HB3 GLU 63 2HB GLU 63 2.099 5.951 3.588 181 HG2 GLU 63 1HG GLU 63 2.674 3.750 3.349 182 HG3 GLU 63 2HG GLU 63 4.271 3.976 4.061 183 H LEU 64 H LEU 64 2.850 6.757 0.872 184 HA LEU 64 HA LEU 64 3.495 4.223 -0.365 185 HB2 LEU 64 1HB LEU 64 1.842 4.679 -1.889 186 HB3 LEU 64 2HB LEU 64 1.273 5.567 -0.477 187 HG LEU 64 HG LEU 64 2.619 7.532 -1.695 188 HD11 LEU 64 1HD1 LEU 64 2.713 5.508 -3.605 189 HD12 LEU 64 2HD1 LEU 64 3.068 7.218 -3.845 190 HD13 LEU 64 3HD1 LEU 64 1.446 6.602 -4.158 191 HD21 LEU 64 1HD2 LEU 64 0.023 6.979 -1.137 192 HD22 LEU 64 2HD2 LEU 64 -0.025 7.091 -2.896 193 HD23 LEU 64 3HD2 LEU 64 0.581 8.446 -1.943 194 H LYS 65 H LYS 65 4.499 7.551 -0.575 195 HA LYS 65 HA LYS 65 5.922 7.203 -3.061 196 HB2 LYS 65 1HB LYS 65 5.965 9.463 -1.052 197 HB3 LYS 65 2HB LYS 65 6.745 9.499 -2.628 198 HG2 LYS 65 1HG LYS 65 4.731 9.607 -3.767 199 HG3 LYS 65 2HG LYS 65 3.812 8.966 -2.403 200 HD2 LYS 65 1HD LYS 65 3.252 11.203 -2.329 201 HD3 LYS 65 2HD LYS 65 4.613 11.143 -1.206 202 HE2 LYS 65 1HE LYS 65 6.044 12.192 -2.678 203 HE3 LYS 65 2HE LYS 65 5.120 11.695 -4.095 204 HZ1 LYS 65 1HZ LYS 65 4.331 13.765 -4.050 205 HZ2 LYS 65 2HZ LYS 65 4.849 14.046 -2.464 206 HZ3 LYS 65 3HZ LYS 65 3.376 13.263 -2.747 207 H ALA 66 H ALA 66 6.792 7.606 0.361 208 HA ALA 66 HA ALA 66 9.585 7.423 -0.019 209 HB1 ALA 66 1HB ALA 66 8.386 8.327 2.008 210 HB2 ALA 66 2HB ALA 66 8.114 6.651 2.489 211 HB3 ALA 66 3HB ALA 66 9.759 7.269 2.335 212 H ALA 67 H ALA 67 7.136 5.003 0.842 213 HA ALA 67 HA ALA 67 8.753 2.821 1.328 214 HB1 ALA 67 1HB ALA 67 6.486 2.522 1.770 215 HB2 ALA 67 2HB ALA 67 6.003 3.054 0.159 216 HB3 ALA 67 3HB ALA 67 6.777 1.483 0.374 217 H TYR 68 H TYR 68 7.818 4.235 -1.745 218 HA TYR 68 HA TYR 68 8.653 2.128 -3.418 219 HB2 TYR 68 1HB TYR 68 7.793 4.890 -3.728 220 HB3 TYR 68 2HB TYR 68 9.059 4.465 -4.875 221 HD1 TYR 68 HD1 TYR 68 8.504 3.354 -6.841 222 HD2 TYR 68 HD2 TYR 68 5.781 3.257 -3.573 223 HE1 TYR 68 HE1 TYR 68 6.841 2.235 -8.267 224 HE2 TYR 68 HE2 TYR 68 4.111 2.137 -4.989 225 HH TYR 68 HH TYR 68 4.646 0.555 -7.562 226 H ASP 69 H ASP 69 10.369 4.786 -1.915 227 HA ASP 69 HA ASP 69 12.811 4.233 -3.382 228 HB2 ASP 69 1HB ASP 69 11.781 6.500 -2.179 229 HB3 ASP 69 2HB ASP 69 13.050 5.999 -1.065 230 H GLN 70 H GLN 70 11.542 3.846 -0.108 231 HA GLN 70 HA GLN 70 13.808 3.030 1.231 232 HB2 GLN 70 1HB GLN 70 10.960 2.075 1.535 233 HB3 GLN 70 2HB GLN 70 12.245 1.686 2.671 234 HG2 GLN 70 1HG GLN 70 11.027 4.360 2.078 235 HG3 GLN 70 2HG GLN 70 11.089 3.493 3.612 236 HE21 GLN 70 1HE2 GLN 70 14.021 6.010 2.543 237 HE22 GLN 70 2HE2 GLN 70 12.590 5.766 1.608 238 H ARG 71 H ARG 71 11.500 0.962 -0.527 239 HA ARG 71 HA ARG 71 13.040 -1.407 -0.165 240 HB2 ARG 71 1HB ARG 71 10.874 -0.831 -2.195 241 HB3 ARG 71 2HB ARG 71 11.484 -2.421 -1.757 242 HG2 ARG 71 1HG ARG 71 10.402 -2.434 0.263 243 HG3 ARG 71 2HG ARG 71 10.363 -0.673 0.376 244 HD2 ARG 71 1HD ARG 71 8.530 -0.493 -1.018 245 HD3 ARG 71 2HD ARG 71 8.835 -2.049 -1.789 246 HE ARG 71 HE ARG 71 7.534 -3.031 -0.194 247 HH11 ARG 71 1HH1 ARG 71 8.581 0.074 0.981 248 HH12 ARG 71 2HH1 ARG 71 7.616 0.001 2.418 249 HH21 ARG 71 1HH2 ARG 71 6.259 -3.139 1.694 250 HH22 ARG 71 2HH2 ARG 71 6.296 -1.827 2.823 251 H GLN 72 H GLN 72 13.249 1.236 -2.313 252 HA GLN 72 HA GLN 72 15.632 0.366 -3.494 253 HB2 GLN 72 1HB GLN 72 14.754 0.115 -5.863 254 HB3 GLN 72 2HB GLN 72 14.436 -1.225 -4.770 255 HG2 GLN 72 1HG GLN 72 12.162 -0.351 -4.408 256 HG3 GLN 72 2HG GLN 72 12.492 0.925 -5.579 257 HE21 GLN 72 1HE2 GLN 72 11.269 -2.680 -6.783 258 HE22 GLN 72 2HE2 GLN 72 11.334 -2.185 -5.129 Start of MODEL 12 1 H ILE 40 H ILE 40 5.501 -2.756 -4.840 2 HA ILE 40 HA ILE 40 4.935 -0.338 -6.187 3 HB ILE 40 HB ILE 40 6.596 0.683 -4.834 4 HG12 ILE 40 1HG1 ILE 40 7.845 -1.439 -3.444 5 HG13 ILE 40 2HG1 ILE 40 7.940 -1.840 -5.155 6 HG21 ILE 40 1HG2 ILE 40 5.502 -1.602 -3.204 7 HG22 ILE 40 2HG2 ILE 40 5.966 -0.002 -2.627 8 HG23 ILE 40 3HG2 ILE 40 4.566 -0.187 -3.684 9 HD11 ILE 40 1HD1 ILE 40 8.679 0.758 -5.201 10 HD12 ILE 40 2HD1 ILE 40 9.298 0.256 -3.627 11 HD13 ILE 40 3HD1 ILE 40 9.798 -0.600 -5.086 12 H ALA 41 H ALA 41 7.326 0.918 -6.620 13 HA ALA 41 HA ALA 41 8.953 1.270 -8.174 14 HB1 ALA 41 1HB ALA 41 9.372 -1.499 -8.977 15 HB2 ALA 41 2HB ALA 41 10.501 -0.336 -8.282 16 HB3 ALA 41 3HB ALA 41 9.432 -1.263 -7.230 17 H LEU 42 H LEU 42 5.996 0.496 -8.845 18 HA LEU 42 HA LEU 42 6.205 -0.335 -11.603 19 HB2 LEU 42 1HB LEU 42 3.714 0.776 -10.387 20 HB3 LEU 42 2HB LEU 42 3.895 -0.478 -11.612 21 HG LEU 42 HG LEU 42 5.074 -1.576 -9.357 22 HD11 LEU 42 1HD1 LEU 42 3.678 -1.226 -7.515 23 HD12 LEU 42 2HD1 LEU 42 2.451 -0.411 -8.484 24 HD13 LEU 42 3HD1 LEU 42 3.984 0.393 -8.145 25 HD21 LEU 42 1HD2 LEU 42 3.581 -2.603 -11.100 26 HD22 LEU 42 2HD2 LEU 42 2.209 -1.948 -10.206 27 HD23 LEU 42 3HD2 LEU 42 3.277 -3.126 -9.443 28 HA PRO 43 HA PRO 43 6.404 3.611 -13.517 29 HB2 PRO 43 1HB PRO 43 4.960 3.174 -15.774 30 HB3 PRO 43 2HB PRO 43 6.574 2.498 -15.520 31 HG2 PRO 43 1HG PRO 43 3.899 1.198 -15.174 32 HG3 PRO 43 2HG PRO 43 5.373 0.546 -15.913 33 HD2 PRO 43 1HD PRO 43 4.612 -0.073 -13.389 34 HD3 PRO 43 2HD PRO 43 6.317 0.028 -13.874 35 H ALA 44 H ALA 44 3.498 2.344 -12.351 36 HA ALA 44 HA ALA 44 1.530 4.046 -13.278 37 HB1 ALA 44 1HB ALA 44 1.066 3.659 -10.511 38 HB2 ALA 44 2HB ALA 44 0.342 2.806 -11.876 39 HB3 ALA 44 3HB ALA 44 1.825 2.196 -11.141 40 H PHE 45 H PHE 45 4.040 4.642 -10.906 41 HA PHE 45 HA PHE 45 3.055 6.946 -9.700 42 HB2 PHE 45 1HB PHE 45 5.676 5.671 -10.023 43 HB3 PHE 45 2HB PHE 45 5.760 7.420 -9.834 44 HD1 PHE 45 HD1 PHE 45 3.341 5.043 -8.327 45 HD2 PHE 45 HD2 PHE 45 6.605 7.698 -7.686 46 HE1 PHE 45 HE1 PHE 45 3.068 4.787 -5.895 47 HE2 PHE 45 HE2 PHE 45 6.338 7.446 -5.253 48 HZ PHE 45 HZ PHE 45 4.568 5.988 -4.355 49 H SER 46 H SER 46 4.303 6.458 -12.882 50 HA SER 46 HA SER 46 5.223 8.959 -13.595 51 HB2 SER 46 1HB SER 46 5.474 7.249 -15.199 52 HB3 SER 46 2HB SER 46 3.758 6.843 -15.162 53 HG SER 46 HG SER 46 4.621 8.159 -17.001 54 H GLN 47 H GLN 47 1.989 7.867 -14.590 55 HA GLN 47 HA GLN 47 0.690 10.171 -13.485 56 HB2 GLN 47 1HB GLN 47 1.783 10.365 -16.117 57 HB3 GLN 47 2HB GLN 47 0.029 10.356 -16.243 58 HG2 GLN 47 1HG GLN 47 1.058 12.101 -14.139 59 HG3 GLN 47 2HG GLN 47 1.568 12.550 -15.765 60 HE21 GLN 47 1HE2 GLN 47 -2.477 12.349 -15.190 61 HE22 GLN 47 2HE2 GLN 47 -1.441 11.090 -14.619 62 H VAL 48 H VAL 48 -1.114 9.287 -12.741 63 HA VAL 48 HA VAL 48 -2.736 7.645 -14.545 64 HB VAL 48 HB VAL 48 -1.549 6.008 -13.225 65 HG11 VAL 48 1HG1 VAL 48 -1.032 7.605 -11.348 66 HG12 VAL 48 2HG1 VAL 48 -2.659 7.293 -10.739 67 HG13 VAL 48 3HG1 VAL 48 -1.491 5.976 -10.853 68 HG21 VAL 48 1HG2 VAL 48 -4.122 5.958 -11.786 69 HG22 VAL 48 2HG2 VAL 48 -4.222 6.077 -13.543 70 HG23 VAL 48 3HG2 VAL 48 -3.362 4.729 -12.797 71 H ASP 49 H ASP 49 -2.519 9.410 -11.488 72 HA ASP 49 HA ASP 49 -5.044 10.677 -11.950 73 HB2 ASP 49 1HB ASP 49 -5.416 8.280 -10.858 74 HB3 ASP 49 2HB ASP 49 -5.025 9.160 -9.383 75 HA PRO 50 HA PRO 50 -2.102 13.237 -9.567 76 HB2 PRO 50 1HB PRO 50 -2.877 15.566 -10.726 77 HB3 PRO 50 2HB PRO 50 -1.700 14.472 -11.462 78 HG2 PRO 50 1HG PRO 50 -4.621 14.779 -12.040 79 HG3 PRO 50 2HG PRO 50 -3.270 14.589 -13.173 80 HD2 PRO 50 1HD PRO 50 -4.893 12.534 -12.485 81 HD3 PRO 50 2HD PRO 50 -3.177 12.306 -12.876 82 H GLU 51 H GLU 51 -5.480 12.991 -9.752 83 HA GLU 51 HA GLU 51 -5.922 15.055 -7.723 84 HB2 GLU 51 1HB GLU 51 -7.559 13.787 -9.791 85 HB3 GLU 51 2HB GLU 51 -8.378 13.913 -8.241 86 HG2 GLU 51 1HG GLU 51 -7.422 16.390 -8.387 87 HG3 GLU 51 2HG GLU 51 -7.513 16.034 -10.111 88 H VAL 52 H VAL 52 -5.655 11.650 -8.100 89 HA VAL 52 HA VAL 52 -7.109 10.932 -5.731 90 HB VAL 52 HB VAL 52 -6.310 9.514 -7.900 91 HG11 VAL 52 1HG1 VAL 52 -4.482 8.619 -5.678 92 HG12 VAL 52 2HG1 VAL 52 -4.608 7.940 -7.302 93 HG13 VAL 52 3HG1 VAL 52 -3.959 9.564 -7.071 94 HG21 VAL 52 1HG2 VAL 52 -6.846 8.322 -5.182 95 HG22 VAL 52 2HG2 VAL 52 -8.086 8.964 -6.259 96 HG23 VAL 52 3HG2 VAL 52 -7.133 7.563 -6.748 97 H PHE 53 H PHE 53 -3.801 11.719 -6.525 98 HA PHE 53 HA PHE 53 -2.681 10.735 -4.081 99 HB2 PHE 53 1HB PHE 53 -1.648 11.540 -6.508 100 HB3 PHE 53 2HB PHE 53 -1.173 12.850 -5.432 101 HD1 PHE 53 HD1 PHE 53 -0.944 9.213 -6.000 102 HD2 PHE 53 HD2 PHE 53 0.538 12.563 -3.832 103 HE1 PHE 53 HE1 PHE 53 0.926 7.845 -5.170 104 HE2 PHE 53 HE2 PHE 53 2.410 11.200 -2.999 105 HZ PHE 53 HZ PHE 53 2.606 8.838 -3.669 106 H ALA 54 H ALA 54 -3.865 13.839 -5.236 107 HA ALA 54 HA ALA 54 -2.977 15.306 -2.939 108 HB1 ALA 54 1HB ALA 54 -4.056 17.178 -3.891 109 HB2 ALA 54 2HB ALA 54 -3.391 16.261 -5.244 110 HB3 ALA 54 3HB ALA 54 -5.112 16.164 -4.875 111 H ALA 55 H ALA 55 -5.656 13.300 -3.643 112 HA ALA 55 HA ALA 55 -7.552 14.473 -1.872 113 HB1 ALA 55 1HB ALA 55 -8.144 11.743 -2.111 114 HB2 ALA 55 2HB ALA 55 -8.849 13.082 -3.017 115 HB3 ALA 55 3HB ALA 55 -7.444 12.228 -3.656 116 H LEU 56 H LEU 56 -5.132 11.921 -1.551 117 HA LEU 56 HA LEU 56 -5.915 11.239 1.126 118 HB2 LEU 56 1HB LEU 56 -3.303 10.586 -0.212 119 HB3 LEU 56 2HB LEU 56 -4.083 9.730 1.117 120 HG LEU 56 HG LEU 56 -5.585 9.842 -1.427 121 HD11 LEU 56 1HD1 LEU 56 -3.866 9.166 -2.679 122 HD12 LEU 56 2HD1 LEU 56 -4.007 7.634 -1.818 123 HD13 LEU 56 3HD1 LEU 56 -2.849 8.848 -1.273 124 HD21 LEU 56 1HD2 LEU 56 -5.723 8.457 0.975 125 HD22 LEU 56 2HD2 LEU 56 -5.137 7.266 -0.188 126 HD23 LEU 56 3HD2 LEU 56 -6.648 8.127 -0.490 127 HA PRO 57 HA PRO 57 -3.599 14.161 3.441 128 HB2 PRO 57 1HB PRO 57 -2.828 12.671 5.576 129 HB3 PRO 57 2HB PRO 57 -4.495 13.206 5.329 130 HG2 PRO 57 1HG PRO 57 -3.250 10.549 4.735 131 HG3 PRO 57 2HG PRO 57 -4.823 10.908 5.471 132 HD2 PRO 57 1HD PRO 57 -4.557 10.218 2.866 133 HD3 PRO 57 2HD PRO 57 -5.821 11.326 3.435 134 H ALA 58 H ALA 58 -1.508 14.845 3.944 135 HA ALA 58 HA ALA 58 0.578 14.021 2.354 136 HB1 ALA 58 1HB ALA 58 1.113 15.169 5.068 137 HB2 ALA 58 2HB ALA 58 1.944 15.478 3.542 138 HB3 ALA 58 3HB ALA 58 0.329 16.132 3.815 139 H GLU 59 H GLU 59 -0.250 12.926 5.609 140 HA GLU 59 HA GLU 59 2.056 11.387 6.082 141 HB2 GLU 59 1HB GLU 59 -0.744 11.303 7.169 142 HB3 GLU 59 2HB GLU 59 0.444 10.100 7.647 143 HG2 GLU 59 1HG GLU 59 0.591 13.073 8.065 144 HG3 GLU 59 2HG GLU 59 0.403 11.823 9.293 145 H LEU 60 H LEU 60 -1.114 10.486 4.753 146 HA LEU 60 HA LEU 60 -0.579 7.757 4.397 147 HB2 LEU 60 1HB LEU 60 -2.824 8.682 4.301 148 HB3 LEU 60 2HB LEU 60 -2.410 9.580 2.842 149 HG LEU 60 HG LEU 60 -2.216 6.597 2.842 150 HD11 LEU 60 1HD1 LEU 60 -4.378 6.646 3.599 151 HD12 LEU 60 2HD1 LEU 60 -4.636 6.807 1.862 152 HD13 LEU 60 3HD1 LEU 60 -4.706 8.232 2.899 153 HD21 LEU 60 1HD2 LEU 60 -1.531 7.198 0.792 154 HD22 LEU 60 2HD2 LEU 60 -2.251 8.803 0.911 155 HD23 LEU 60 3HD2 LEU 60 -3.250 7.419 0.465 156 H GLN 61 H GLN 61 -0.406 10.422 2.035 157 HA GLN 61 HA GLN 61 0.658 8.853 -0.055 158 HB2 GLN 61 1HB GLN 61 1.187 10.984 -1.136 159 HB3 GLN 61 2HB GLN 61 -0.435 11.006 -0.456 160 HG2 GLN 61 1HG GLN 61 0.118 12.513 1.179 161 HG3 GLN 61 2HG GLN 61 1.823 12.065 1.166 162 HE21 GLN 61 1HE2 GLN 61 0.402 14.661 -1.666 163 HE22 GLN 61 2HE2 GLN 61 -0.640 13.477 -0.960 164 H ARG 62 H ARG 62 2.090 10.351 2.709 165 HA ARG 62 HA ARG 62 4.755 10.517 1.759 166 HB2 ARG 62 1HB ARG 62 4.241 11.817 3.661 167 HB3 ARG 62 2HB ARG 62 3.538 10.447 4.510 168 HG2 ARG 62 1HG ARG 62 5.757 9.441 4.721 169 HG3 ARG 62 2HG ARG 62 6.458 10.824 3.878 170 HD2 ARG 62 1HD ARG 62 5.187 10.718 6.593 171 HD3 ARG 62 2HD ARG 62 6.797 11.284 6.148 172 HE ARG 62 HE ARG 62 4.407 12.820 6.195 173 HH11 ARG 62 1HH1 ARG 62 7.410 12.413 4.481 174 HH12 ARG 62 2HH1 ARG 62 7.474 14.058 3.939 175 HH21 ARG 62 1HH2 ARG 62 4.480 14.987 5.487 176 HH22 ARG 62 2HH2 ARG 62 5.807 15.521 4.512 177 H GLU 63 H GLU 63 2.878 7.976 3.287 178 HA GLU 63 HA GLU 63 5.166 6.246 3.629 179 HB2 GLU 63 1HB GLU 63 3.425 6.058 5.263 180 HB3 GLU 63 2HB GLU 63 2.204 5.829 4.020 181 HG2 GLU 63 1HG GLU 63 2.816 3.649 3.622 182 HG3 GLU 63 2HG GLU 63 4.449 3.883 4.244 183 H LEU 64 H LEU 64 2.792 6.878 1.212 184 HA LEU 64 HA LEU 64 3.213 4.362 -0.168 185 HB2 LEU 64 1HB LEU 64 1.307 4.822 -1.223 186 HB3 LEU 64 2HB LEU 64 1.128 6.134 -0.060 187 HG LEU 64 HG LEU 64 2.421 7.534 -1.824 188 HD11 LEU 64 1HD1 LEU 64 1.164 5.870 -3.886 189 HD12 LEU 64 2HD1 LEU 64 2.589 5.162 -3.126 190 HD13 LEU 64 3HD1 LEU 64 2.698 6.741 -3.903 191 HD21 LEU 64 1HD2 LEU 64 0.424 8.474 -2.042 192 HD22 LEU 64 2HD2 LEU 64 -0.299 7.048 -1.297 193 HD23 LEU 64 3HD2 LEU 64 -0.135 7.140 -3.051 194 H LYS 65 H LYS 65 4.220 7.708 -0.399 195 HA LYS 65 HA LYS 65 5.525 7.320 -2.953 196 HB2 LYS 65 1HB LYS 65 6.118 9.632 -2.827 197 HB3 LYS 65 2HB LYS 65 4.457 9.485 -2.266 198 HG2 LYS 65 1HG LYS 65 5.530 9.369 0.091 199 HG3 LYS 65 2HG LYS 65 6.933 10.083 -0.708 200 HD2 LYS 65 1HD LYS 65 5.191 11.780 -1.644 201 HD3 LYS 65 2HD LYS 65 4.198 11.223 -0.295 202 HE2 LYS 65 1HE LYS 65 6.226 11.707 1.174 203 HE3 LYS 65 2HE LYS 65 6.879 12.580 -0.211 204 HZ1 LYS 65 1HZ LYS 65 5.665 14.321 0.361 205 HZ2 LYS 65 2HZ LYS 65 5.034 13.482 1.687 206 HZ3 LYS 65 3HZ LYS 65 4.241 13.422 0.194 207 H ALA 66 H ALA 66 6.347 7.230 0.418 208 HA ALA 66 HA ALA 66 9.193 7.391 -0.013 209 HB1 ALA 66 1HB ALA 66 9.398 7.023 2.360 210 HB2 ALA 66 2HB ALA 66 8.123 8.206 2.063 211 HB3 ALA 66 3HB ALA 66 7.704 6.541 2.467 212 H ALA 67 H ALA 67 6.874 4.839 0.846 213 HA ALA 67 HA ALA 67 8.642 2.722 1.140 214 HB1 ALA 67 1HB ALA 67 6.719 1.268 0.555 215 HB2 ALA 67 2HB ALA 67 6.331 2.498 1.759 216 HB3 ALA 67 3HB ALA 67 5.819 2.710 0.085 217 H TYR 68 H TYR 68 7.432 4.245 -1.761 218 HA TYR 68 HA TYR 68 8.211 2.190 -3.569 219 HB2 TYR 68 1HB TYR 68 7.231 4.977 -3.775 220 HB3 TYR 68 2HB TYR 68 8.175 4.388 -5.139 221 HD1 TYR 68 HD1 TYR 68 5.426 3.133 -2.927 222 HD2 TYR 68 HD2 TYR 68 6.971 3.482 -6.876 223 HE1 TYR 68 HE1 TYR 68 3.434 1.987 -3.801 224 HE2 TYR 68 HE2 TYR 68 4.982 2.338 -7.761 225 HH TYR 68 HH TYR 68 2.226 2.053 -6.312 226 H ASP 69 H ASP 69 9.871 4.786 -2.003 227 HA ASP 69 HA ASP 69 12.160 4.599 -3.805 228 HB2 ASP 69 1HB ASP 69 11.282 6.500 -1.686 229 HB3 ASP 69 2HB ASP 69 13.013 6.347 -1.980 230 H GLN 70 H GLN 70 11.268 3.923 -0.459 231 HA GLN 70 HA GLN 70 13.722 3.284 0.621 232 HB2 GLN 70 1HB GLN 70 11.022 2.025 1.114 233 HB3 GLN 70 2HB GLN 70 12.441 1.694 2.099 234 HG2 GLN 70 1HG GLN 70 10.930 4.266 1.809 235 HG3 GLN 70 2HG GLN 70 11.221 3.317 3.266 236 HE21 GLN 70 1HE2 GLN 70 13.817 6.147 2.079 237 HE22 GLN 70 2HE2 GLN 70 12.347 5.803 1.238 238 H ARG 71 H ARG 71 11.478 1.067 -1.037 239 HA ARG 71 HA ARG 71 13.687 -0.851 -1.316 240 HB2 ARG 71 1HB ARG 71 11.821 -2.457 -1.933 241 HB3 ARG 71 2HB ARG 71 11.840 -1.895 -0.267 242 HG2 ARG 71 1HG ARG 71 10.237 -0.160 -1.917 243 HG3 ARG 71 2HG ARG 71 9.701 -1.837 -2.042 244 HD2 ARG 71 1HD ARG 71 10.169 -0.389 0.560 245 HD3 ARG 71 2HD ARG 71 8.596 -0.540 -0.222 246 HE ARG 71 HE ARG 71 9.689 -3.099 0.071 247 HH11 ARG 71 1HH1 ARG 71 8.449 -0.500 2.028 248 HH12 ARG 71 2HH1 ARG 71 7.911 -1.542 3.303 249 HH21 ARG 71 1HH2 ARG 71 8.986 -4.482 1.743 250 HH22 ARG 71 2HH2 ARG 71 8.218 -3.807 3.140 251 H GLN 72 H GLN 72 13.391 1.527 -2.973 252 HA GLN 72 HA GLN 72 12.243 1.109 -5.449 253 HB2 GLN 72 1HB GLN 72 13.358 3.213 -4.610 254 HB3 GLN 72 2HB GLN 72 14.900 2.475 -5.020 255 HG2 GLN 72 1HG GLN 72 13.303 2.223 -7.304 256 HG3 GLN 72 2HG GLN 72 13.038 3.858 -6.701 257 HE21 GLN 72 1HE2 GLN 72 16.194 3.208 -8.888 258 HE22 GLN 72 2HE2 GLN 72 14.706 2.331 -8.901 Start of MODEL 13 1 H ILE 40 H ILE 40 2.054 -1.256 0.486 2 HA ILE 40 HA ILE 40 2.260 0.066 -2.038 3 HB ILE 40 HB ILE 40 4.619 -0.032 -1.764 4 HG12 ILE 40 1HG1 ILE 40 4.987 -1.551 0.612 5 HG13 ILE 40 2HG1 ILE 40 4.050 -2.536 -0.506 6 HG21 ILE 40 1HG2 ILE 40 3.274 0.264 0.917 7 HG22 ILE 40 2HG2 ILE 40 4.916 0.795 0.555 8 HG23 ILE 40 3HG2 ILE 40 3.548 1.530 -0.280 9 HD11 ILE 40 1HD1 ILE 40 6.151 -3.119 -1.135 10 HD12 ILE 40 2HD1 ILE 40 5.906 -1.736 -2.201 11 HD13 ILE 40 3HD1 ILE 40 6.836 -1.549 -0.714 12 H ALA 41 H ALA 41 4.360 -1.155 -3.311 13 HA ALA 41 HA ALA 41 4.889 -2.775 -4.821 14 HB1 ALA 41 1HB ALA 41 3.201 -4.816 -3.476 15 HB2 ALA 41 2HB ALA 41 4.833 -4.949 -4.134 16 HB3 ALA 41 3HB ALA 41 4.569 -4.149 -2.585 17 H LEU 42 H LEU 42 2.136 -1.302 -4.690 18 HA LEU 42 HA LEU 42 0.592 -3.032 -6.466 19 HB2 LEU 42 1HB LEU 42 -1.069 -1.093 -6.284 20 HB3 LEU 42 2HB LEU 42 -0.798 -2.098 -4.862 21 HG LEU 42 HG LEU 42 0.945 0.226 -4.911 22 HD11 LEU 42 1HD1 LEU 42 -1.185 1.009 -6.125 23 HD12 LEU 42 2HD1 LEU 42 -0.595 1.958 -4.761 24 HD13 LEU 42 3HD1 LEU 42 -1.958 0.860 -4.547 25 HD21 LEU 42 1HD2 LEU 42 0.342 0.366 -2.647 26 HD22 LEU 42 2HD2 LEU 42 0.357 -1.361 -3.007 27 HD23 LEU 42 3HD2 LEU 42 -1.176 -0.493 -2.909 28 HA PRO 43 HA PRO 43 1.658 -0.971 -10.190 29 HB2 PRO 43 1HB PRO 43 -0.700 -0.988 -11.535 30 HB3 PRO 43 2HB PRO 43 0.271 -2.443 -11.279 31 HG2 PRO 43 1HG PRO 43 -2.138 -1.484 -9.781 32 HG3 PRO 43 2HG PRO 43 -1.739 -3.124 -10.328 33 HD2 PRO 43 1HD PRO 43 -1.368 -2.310 -7.772 34 HD3 PRO 43 2HD PRO 43 -0.314 -3.503 -8.557 35 H ALA 44 H ALA 44 1.612 0.970 -8.419 36 HA ALA 44 HA ALA 44 -0.324 2.989 -9.309 37 HB1 ALA 44 1HB ALA 44 0.579 2.318 -6.780 38 HB2 ALA 44 2HB ALA 44 1.432 3.816 -7.157 39 HB3 ALA 44 3HB ALA 44 -0.330 3.764 -7.221 40 H PHE 45 H PHE 45 1.078 5.285 -8.676 41 HA PHE 45 HA PHE 45 2.486 6.816 -9.595 42 HB2 PHE 45 1HB PHE 45 4.340 4.470 -10.040 43 HB3 PHE 45 2HB PHE 45 4.790 6.170 -9.952 44 HD1 PHE 45 HD1 PHE 45 3.582 3.284 -8.010 45 HD2 PHE 45 HD2 PHE 45 5.113 7.253 -7.868 46 HE1 PHE 45 HE1 PHE 45 3.936 3.057 -5.586 47 HE2 PHE 45 HE2 PHE 45 5.470 7.032 -5.444 48 HZ PHE 45 HZ PHE 45 4.882 4.932 -4.300 49 H SER 46 H SER 46 0.644 5.119 -11.293 50 HA SER 46 HA SER 46 1.777 5.941 -13.871 51 HB2 SER 46 1HB SER 46 1.289 3.220 -13.019 52 HB3 SER 46 2HB SER 46 0.298 3.620 -14.421 53 HG SER 46 HG SER 46 3.062 3.431 -14.184 54 H GLN 47 H GLN 47 -1.167 4.186 -12.928 55 HA GLN 47 HA GLN 47 -2.749 6.191 -14.351 56 HB2 GLN 47 1HB GLN 47 -3.018 3.724 -14.809 57 HB3 GLN 47 2HB GLN 47 -3.694 3.568 -13.193 58 HG2 GLN 47 1HG GLN 47 -5.685 4.085 -13.990 59 HG3 GLN 47 2HG GLN 47 -5.076 5.670 -14.464 60 HE21 GLN 47 1HE2 GLN 47 -4.243 4.416 -17.809 61 HE22 GLN 47 2HE2 GLN 47 -3.407 5.153 -16.489 62 H VAL 48 H VAL 48 -1.773 7.234 -12.062 63 HA VAL 48 HA VAL 48 -4.101 7.234 -10.252 64 HB VAL 48 HB VAL 48 -1.975 8.283 -8.795 65 HG11 VAL 48 1HG1 VAL 48 -2.571 5.411 -8.459 66 HG12 VAL 48 2HG1 VAL 48 -2.603 6.724 -7.281 67 HG13 VAL 48 3HG1 VAL 48 -3.950 6.508 -8.400 68 HG21 VAL 48 1HG2 VAL 48 -1.053 5.727 -10.092 69 HG22 VAL 48 2HG2 VAL 48 -0.494 7.324 -10.587 70 HG23 VAL 48 3HG2 VAL 48 -0.168 6.743 -8.954 71 H ASP 49 H ASP 49 -5.116 8.946 -11.322 72 HA ASP 49 HA ASP 49 -4.053 11.306 -12.222 73 HB2 ASP 49 1HB ASP 49 -6.682 10.378 -11.389 74 HB3 ASP 49 2HB ASP 49 -6.455 12.093 -11.055 75 HA PRO 50 HA PRO 50 -2.665 13.712 -8.829 76 HB2 PRO 50 1HB PRO 50 -3.511 16.207 -9.484 77 HB3 PRO 50 2HB PRO 50 -2.191 15.387 -10.327 78 HG2 PRO 50 1HG PRO 50 -5.063 15.668 -11.123 79 HG3 PRO 50 2HG PRO 50 -3.606 15.829 -12.120 80 HD2 PRO 50 1HD PRO 50 -5.120 13.585 -12.108 81 HD3 PRO 50 2HD PRO 50 -3.363 13.550 -12.358 82 H GLU 51 H GLU 51 -6.030 14.438 -9.734 83 HA GLU 51 HA GLU 51 -6.811 15.624 -7.324 84 HB2 GLU 51 1HB GLU 51 -8.086 14.687 -9.730 85 HB3 GLU 51 2HB GLU 51 -9.046 14.233 -8.329 86 HG2 GLU 51 1HG GLU 51 -8.124 16.966 -8.146 87 HG3 GLU 51 2HG GLU 51 -9.040 16.680 -9.625 88 H VAL 52 H VAL 52 -6.123 12.358 -8.077 89 HA VAL 52 HA VAL 52 -7.651 11.291 -5.842 90 HB VAL 52 HB VAL 52 -5.697 9.625 -7.359 91 HG11 VAL 52 1HG1 VAL 52 -6.825 8.422 -5.716 92 HG12 VAL 52 2HG1 VAL 52 -8.357 9.238 -6.034 93 HG13 VAL 52 3HG1 VAL 52 -7.731 8.056 -7.184 94 HG21 VAL 52 1HG2 VAL 52 -6.692 10.844 -9.157 95 HG22 VAL 52 2HG2 VAL 52 -7.446 9.250 -9.109 96 HG23 VAL 52 3HG2 VAL 52 -8.305 10.651 -8.469 97 H PHE 53 H PHE 53 -4.241 11.446 -6.859 98 HA PHE 53 HA PHE 53 -3.182 10.369 -4.480 99 HB2 PHE 53 1HB PHE 53 -2.109 10.872 -6.864 100 HB3 PHE 53 2HB PHE 53 -1.584 12.339 -6.044 101 HD1 PHE 53 HD1 PHE 53 -0.631 9.131 -6.878 102 HD2 PHE 53 HD2 PHE 53 -0.601 11.826 -3.584 103 HE1 PHE 53 HE1 PHE 53 1.253 7.896 -5.888 104 HE2 PHE 53 HE2 PHE 53 1.283 10.596 -2.590 105 HZ PHE 53 HZ PHE 53 2.213 8.629 -3.742 106 H ALA 54 H ALA 54 -3.924 13.663 -5.474 107 HA ALA 54 HA ALA 54 -2.745 14.865 -3.147 108 HB1 ALA 54 1HB ALA 54 -3.021 15.974 -5.401 109 HB2 ALA 54 2HB ALA 54 -4.730 16.151 -5.004 110 HB3 ALA 54 3HB ALA 54 -3.507 16.932 -4.002 111 H ALA 55 H ALA 55 -5.733 13.369 -3.868 112 HA ALA 55 HA ALA 55 -7.429 14.763 -2.088 113 HB1 ALA 55 1HB ALA 55 -8.888 13.504 -3.188 114 HB2 ALA 55 2HB ALA 55 -7.600 12.463 -3.798 115 HB3 ALA 55 3HB ALA 55 -8.346 12.120 -2.237 116 H LEU 56 H LEU 56 -5.328 11.953 -1.693 117 HA LEU 56 HA LEU 56 -6.169 11.448 1.005 118 HB2 LEU 56 1HB LEU 56 -3.583 10.445 -0.084 119 HB3 LEU 56 2HB LEU 56 -4.738 9.646 0.980 120 HG LEU 56 HG LEU 56 -6.113 9.951 -1.414 121 HD11 LEU 56 1HD1 LEU 56 -4.561 8.867 -3.039 122 HD12 LEU 56 2HD1 LEU 56 -3.239 9.208 -1.923 123 HD13 LEU 56 3HD1 LEU 56 -4.151 10.536 -2.641 124 HD21 LEU 56 1HD2 LEU 56 -5.756 8.014 0.350 125 HD22 LEU 56 2HD2 LEU 56 -4.622 7.437 -0.872 126 HD23 LEU 56 3HD2 LEU 56 -6.319 7.682 -1.288 127 HA PRO 57 HA PRO 57 -3.503 14.110 3.254 128 HB2 PRO 57 1HB PRO 57 -2.805 12.558 5.369 129 HB3 PRO 57 2HB PRO 57 -4.423 13.242 5.172 130 HG2 PRO 57 1HG PRO 57 -3.444 10.483 4.549 131 HG3 PRO 57 2HG PRO 57 -4.954 10.984 5.332 132 HD2 PRO 57 1HD PRO 57 -4.834 10.270 2.723 133 HD3 PRO 57 2HD PRO 57 -5.973 11.490 3.328 134 H ALA 58 H ALA 58 -1.404 14.711 3.268 135 HA ALA 58 HA ALA 58 0.531 13.442 1.782 136 HB1 ALA 58 1HB ALA 58 0.475 15.642 3.702 137 HB2 ALA 58 2HB ALA 58 2.037 14.829 3.598 138 HB3 ALA 58 3HB ALA 58 1.299 15.511 2.148 139 H GLU 59 H GLU 59 -0.256 13.005 5.174 140 HA GLU 59 HA GLU 59 2.007 11.625 6.026 141 HB2 GLU 59 1HB GLU 59 0.218 12.416 7.530 142 HB3 GLU 59 2HB GLU 59 -0.857 11.183 6.888 143 HG2 GLU 59 1HG GLU 59 -0.167 10.044 8.695 144 HG3 GLU 59 2HG GLU 59 1.188 9.630 7.646 145 H LEU 60 H LEU 60 -0.878 10.459 4.358 146 HA LEU 60 HA LEU 60 0.093 7.722 4.385 147 HB2 LEU 60 1HB LEU 60 -2.185 7.702 4.619 148 HB3 LEU 60 2HB LEU 60 -2.413 9.094 3.561 149 HG LEU 60 HG LEU 60 -1.478 6.555 2.330 150 HD11 LEU 60 1HD1 LEU 60 -3.203 5.700 3.745 151 HD12 LEU 60 2HD1 LEU 60 -3.849 5.823 2.109 152 HD13 LEU 60 3HD1 LEU 60 -4.283 7.028 3.321 153 HD21 LEU 60 1HD2 LEU 60 -1.733 8.052 0.661 154 HD22 LEU 60 2HD2 LEU 60 -2.889 9.030 1.566 155 HD23 LEU 60 3HD2 LEU 60 -3.422 7.552 0.762 156 H GLN 61 H GLN 61 -0.344 10.373 2.106 157 HA GLN 61 HA GLN 61 0.272 8.946 -0.243 158 HB2 GLN 61 1HB GLN 61 -0.144 10.910 -1.229 159 HB3 GLN 61 2HB GLN 61 -0.476 11.543 0.378 160 HG2 GLN 61 1HG GLN 61 1.734 12.389 0.590 161 HG3 GLN 61 2HG GLN 61 2.258 11.550 -0.869 162 HE21 GLN 61 1HE2 GLN 61 -0.412 14.550 -1.580 163 HE22 GLN 61 2HE2 GLN 61 -0.746 13.315 -0.418 164 H ARG 62 H ARG 62 2.258 10.344 2.248 165 HA ARG 62 HA ARG 62 4.693 10.205 0.710 166 HB2 ARG 62 1HB ARG 62 5.758 11.155 2.553 167 HB3 ARG 62 2HB ARG 62 4.135 11.826 2.646 168 HG2 ARG 62 1HG ARG 62 3.679 9.803 4.214 169 HG3 ARG 62 2HG ARG 62 5.436 9.771 4.371 170 HD2 ARG 62 1HD ARG 62 5.384 12.146 5.045 171 HD3 ARG 62 2HD ARG 62 3.623 12.108 4.961 172 HE ARG 62 HE ARG 62 3.610 11.129 7.017 173 HH11 ARG 62 1HH1 ARG 62 6.735 10.619 5.570 174 HH12 ARG 62 2HH1 ARG 62 7.408 9.864 6.977 175 HH21 ARG 62 1HH2 ARG 62 4.485 10.137 8.875 176 HH22 ARG 62 2HH2 ARG 62 6.127 9.590 8.856 177 H GLU 63 H GLU 63 2.919 8.155 2.874 178 HA GLU 63 HA GLU 63 5.054 6.413 3.576 179 HB2 GLU 63 1HB GLU 63 3.111 6.441 4.971 180 HB3 GLU 63 2HB GLU 63 2.056 6.075 3.613 181 HG2 GLU 63 1HG GLU 63 2.400 3.879 3.784 182 HG3 GLU 63 2HG GLU 63 4.131 4.073 4.052 183 H LEU 64 H LEU 64 2.868 6.617 0.870 184 HA LEU 64 HA LEU 64 3.540 3.983 -0.123 185 HB2 LEU 64 1HB LEU 64 1.939 4.317 -1.752 186 HB3 LEU 64 2HB LEU 64 1.309 5.245 -0.393 187 HG LEU 64 HG LEU 64 2.631 7.196 -1.662 188 HD11 LEU 64 1HD1 LEU 64 3.409 6.435 -3.620 189 HD12 LEU 64 2HD1 LEU 64 1.735 6.576 -4.155 190 HD13 LEU 64 3HD1 LEU 64 2.356 5.020 -3.604 191 HD21 LEU 64 1HD2 LEU 64 0.039 6.593 -1.139 192 HD22 LEU 64 2HD2 LEU 64 0.029 6.634 -2.902 193 HD23 LEU 64 3HD2 LEU 64 0.576 8.042 -1.990 194 H LYS 65 H LYS 65 4.484 7.303 -0.671 195 HA LYS 65 HA LYS 65 5.979 6.718 -3.064 196 HB2 LYS 65 1HB LYS 65 5.981 9.180 -1.308 197 HB3 LYS 65 2HB LYS 65 6.734 9.055 -2.892 198 HG2 LYS 65 1HG LYS 65 4.698 9.009 -3.999 199 HG3 LYS 65 2HG LYS 65 3.813 8.512 -2.555 200 HD2 LYS 65 1HD LYS 65 3.247 10.668 -2.359 201 HD3 LYS 65 2HD LYS 65 4.904 10.923 -1.806 202 HE2 LYS 65 1HE LYS 65 5.618 11.550 -3.988 203 HE3 LYS 65 2HE LYS 65 4.094 11.029 -4.704 204 HZ1 LYS 65 1HZ LYS 65 3.343 12.858 -2.837 205 HZ2 LYS 65 2HZ LYS 65 3.478 13.142 -4.499 206 HZ3 LYS 65 3HZ LYS 65 4.764 13.524 -3.469 207 H ALA 66 H ALA 66 6.763 7.487 0.314 208 HA ALA 66 HA ALA 66 9.566 7.330 0.022 209 HB1 ALA 66 1HB ALA 66 8.156 6.685 2.586 210 HB2 ALA 66 2HB ALA 66 9.691 7.519 2.337 211 HB3 ALA 66 3HB ALA 66 8.174 8.329 1.945 212 H ALA 67 H ALA 67 7.155 4.939 1.061 213 HA ALA 67 HA ALA 67 8.825 2.854 1.764 214 HB1 ALA 67 1HB ALA 67 6.944 1.359 1.180 215 HB2 ALA 67 2HB ALA 67 6.448 2.748 2.147 216 HB3 ALA 67 3HB ALA 67 6.134 2.725 0.412 217 H TYR 68 H TYR 68 7.753 3.852 -1.445 218 HA TYR 68 HA TYR 68 8.852 1.618 -2.821 219 HB2 TYR 68 1HB TYR 68 7.626 4.207 -3.557 220 HB3 TYR 68 2HB TYR 68 8.735 3.523 -4.741 221 HD1 TYR 68 HD1 TYR 68 7.872 2.084 -6.325 222 HD2 TYR 68 HD2 TYR 68 5.860 2.468 -2.595 223 HE1 TYR 68 HE1 TYR 68 6.092 0.593 -7.138 224 HE2 TYR 68 HE2 TYR 68 4.076 0.978 -3.398 225 HH TYR 68 HH TYR 68 3.600 0.225 -6.573 226 H ASP 69 H ASP 69 10.146 4.595 -1.635 227 HA ASP 69 HA ASP 69 12.526 4.466 -3.286 228 HB2 ASP 69 1HB ASP 69 11.497 6.348 -1.192 229 HB3 ASP 69 2HB ASP 69 13.201 6.386 -1.637 230 H GLN 70 H GLN 70 11.562 3.763 0.021 231 HA GLN 70 HA GLN 70 14.078 3.405 1.168 232 HB2 GLN 70 1HB GLN 70 11.454 2.031 1.761 233 HB3 GLN 70 2HB GLN 70 12.887 1.881 2.769 234 HG2 GLN 70 1HG GLN 70 11.189 4.298 2.279 235 HG3 GLN 70 2HG GLN 70 11.577 3.510 3.807 236 HE21 GLN 70 1HE2 GLN 70 13.915 6.421 2.319 237 HE22 GLN 70 2HE2 GLN 70 12.465 5.887 1.545 238 H ARG 71 H ARG 71 11.963 1.009 -0.399 239 HA ARG 71 HA ARG 71 13.768 -1.153 -0.121 240 HB2 ARG 71 1HB ARG 71 11.602 -0.830 -2.203 241 HB3 ARG 71 2HB ARG 71 12.324 -2.337 -1.656 242 HG2 ARG 71 1HG ARG 71 10.606 -0.481 -0.022 243 HG3 ARG 71 2HG ARG 71 10.137 -2.052 -0.677 244 HD2 ARG 71 1HD ARG 71 12.240 -1.508 1.414 245 HD3 ARG 71 2HD ARG 71 10.679 -2.289 1.660 246 HE ARG 71 HE ARG 71 11.894 -3.850 -0.199 247 HH11 ARG 71 1HH1 ARG 71 12.805 -2.681 2.951 248 HH12 ARG 71 2HH1 ARG 71 13.790 -4.057 3.321 249 HH21 ARG 71 1HH2 ARG 71 13.188 -5.668 0.277 250 HH22 ARG 71 2HH2 ARG 71 14.008 -5.755 1.799 251 H GLN 72 H GLN 72 13.636 1.504 -2.283 252 HA GLN 72 HA GLN 72 14.881 2.124 -4.083 253 HB2 GLN 72 1HB GLN 72 16.618 0.796 -2.282 254 HB3 GLN 72 2HB GLN 72 17.065 0.279 -3.902 255 HG2 GLN 72 1HG GLN 72 16.824 2.930 -4.299 256 HG3 GLN 72 2HG GLN 72 17.327 2.906 -2.610 257 HE21 GLN 72 1HE2 GLN 72 19.907 1.942 -5.584 258 HE22 GLN 72 2HE2 GLN 72 18.224 2.191 -5.882 Start of MODEL 14 1 H ILE 40 H ILE 40 3.955 -1.008 -3.410 2 HA ILE 40 HA ILE 40 5.289 -2.670 -1.399 3 HB ILE 40 HB ILE 40 5.481 -0.631 -0.065 4 HG12 ILE 40 1HG1 ILE 40 4.901 1.484 -1.690 5 HG13 ILE 40 2HG1 ILE 40 3.601 0.371 -2.102 6 HG21 ILE 40 1HG2 ILE 40 6.439 -0.503 -2.909 7 HG22 ILE 40 2HG2 ILE 40 6.924 0.679 -1.695 8 HG23 ILE 40 3HG2 ILE 40 7.323 -1.025 -1.475 9 HD11 ILE 40 1HD1 ILE 40 3.669 2.127 0.029 10 HD12 ILE 40 2HD1 ILE 40 2.532 0.800 -0.210 11 HD13 ILE 40 3HD1 ILE 40 3.987 0.552 0.755 12 H ALA 41 H ALA 41 2.251 -1.078 -2.108 13 HA ALA 41 HA ALA 41 0.716 -2.779 -0.516 14 HB1 ALA 41 1HB ALA 41 0.757 -1.946 1.539 15 HB2 ALA 41 2HB ALA 41 2.032 -0.839 1.030 16 HB3 ALA 41 3HB ALA 41 0.344 -0.339 0.939 17 H LEU 42 H LEU 42 1.076 0.399 -1.957 18 HA LEU 42 HA LEU 42 -1.804 0.431 -2.561 19 HB2 LEU 42 1HB LEU 42 0.072 2.762 -2.819 20 HB3 LEU 42 2HB LEU 42 -1.690 2.779 -2.759 21 HG LEU 42 HG LEU 42 -1.248 1.793 -0.337 22 HD11 LEU 42 1HD1 LEU 42 0.878 1.806 0.287 23 HD12 LEU 42 2HD1 LEU 42 0.876 3.563 0.139 24 HD13 LEU 42 3HD1 LEU 42 1.364 2.563 -1.230 25 HD21 LEU 42 1HD2 LEU 42 -1.110 4.265 0.415 26 HD22 LEU 42 2HD2 LEU 42 -2.521 3.723 -0.494 27 HD23 LEU 42 3HD2 LEU 42 -1.240 4.624 -1.307 28 HA PRO 43 HA PRO 43 0.106 -0.630 -6.595 29 HB2 PRO 43 1HB PRO 43 -2.017 -2.091 -7.447 30 HB3 PRO 43 2HB PRO 43 -0.741 -2.758 -6.422 31 HG2 PRO 43 1HG PRO 43 -3.456 -1.756 -5.657 32 HG3 PRO 43 2HG PRO 43 -2.601 -3.205 -5.099 33 HD2 PRO 43 1HD PRO 43 -2.716 -0.928 -3.638 34 HD3 PRO 43 2HD PRO 43 -1.318 -2.021 -3.594 35 H ALA 44 H ALA 44 -0.428 1.841 -6.632 36 HA ALA 44 HA ALA 44 -2.452 2.218 -8.721 37 HB1 ALA 44 1HB ALA 44 -2.406 3.478 -6.058 38 HB2 ALA 44 2HB ALA 44 -2.717 4.559 -7.417 39 HB3 ALA 44 3HB ALA 44 -3.759 3.163 -7.145 40 H PHE 45 H PHE 45 0.672 2.370 -7.975 41 HA PHE 45 HA PHE 45 1.530 4.934 -8.714 42 HB2 PHE 45 1HB PHE 45 2.941 2.280 -9.062 43 HB3 PHE 45 2HB PHE 45 3.710 3.860 -9.177 44 HD1 PHE 45 HD1 PHE 45 4.328 5.074 -7.240 45 HD2 PHE 45 HD2 PHE 45 2.056 1.492 -6.893 46 HE1 PHE 45 HE1 PHE 45 4.741 5.051 -4.814 47 HE2 PHE 45 HE2 PHE 45 2.464 1.463 -4.467 48 HZ PHE 45 HZ PHE 45 3.808 3.245 -3.424 49 H SER 46 H SER 46 0.172 2.419 -10.575 50 HA SER 46 HA SER 46 1.341 2.666 -13.055 51 HB2 SER 46 1HB SER 46 -1.107 1.604 -12.006 52 HB3 SER 46 2HB SER 46 -1.454 2.466 -13.505 53 HG SER 46 HG SER 46 -0.758 0.697 -14.403 54 H GLN 47 H GLN 47 -1.802 4.196 -12.419 55 HA GLN 47 HA GLN 47 -1.093 6.834 -12.925 56 HB2 GLN 47 1HB GLN 47 -2.063 6.999 -15.291 57 HB3 GLN 47 2HB GLN 47 -0.435 6.355 -15.127 58 HG2 GLN 47 1HG GLN 47 -1.024 4.306 -15.846 59 HG3 GLN 47 2HG GLN 47 -2.610 4.372 -15.079 60 HE21 GLN 47 1HE2 GLN 47 -4.134 6.073 -17.842 61 HE22 GLN 47 2HE2 GLN 47 -4.086 6.079 -16.115 62 H VAL 48 H VAL 48 -2.716 6.221 -11.105 63 HA VAL 48 HA VAL 48 -5.431 5.774 -11.793 64 HB VAL 48 HB VAL 48 -4.254 6.965 -9.278 65 HG11 VAL 48 1HG1 VAL 48 -7.022 5.910 -9.840 66 HG12 VAL 48 2HG1 VAL 48 -6.404 6.322 -8.240 67 HG13 VAL 48 3HG1 VAL 48 -6.581 7.576 -9.468 68 HG21 VAL 48 1HG2 VAL 48 -4.935 4.158 -10.102 69 HG22 VAL 48 2HG2 VAL 48 -3.405 4.783 -9.487 70 HG23 VAL 48 3HG2 VAL 48 -4.792 4.629 -8.408 71 H ASP 49 H ASP 49 -4.188 8.681 -10.168 72 HA ASP 49 HA ASP 49 -5.060 10.512 -12.131 73 HB2 ASP 49 1HB ASP 49 -7.144 9.487 -10.528 74 HB3 ASP 49 2HB ASP 49 -6.830 11.119 -9.944 75 HA PRO 50 HA PRO 50 -2.440 13.094 -9.731 76 HB2 PRO 50 1HB PRO 50 -3.274 15.538 -10.570 77 HB3 PRO 50 2HB PRO 50 -2.312 14.451 -11.580 78 HG2 PRO 50 1HG PRO 50 -5.267 14.932 -11.595 79 HG3 PRO 50 2HG PRO 50 -4.153 14.769 -12.965 80 HD2 PRO 50 1HD PRO 50 -5.743 12.742 -12.131 81 HD3 PRO 50 2HD PRO 50 -4.141 12.467 -12.843 82 H GLU 51 H GLU 51 -5.813 14.260 -9.851 83 HA GLU 51 HA GLU 51 -5.679 15.696 -7.423 84 HB2 GLU 51 1HB GLU 51 -7.849 14.775 -9.238 85 HB3 GLU 51 2HB GLU 51 -8.304 15.241 -7.606 86 HG2 GLU 51 1HG GLU 51 -7.625 17.443 -7.910 87 HG3 GLU 51 2HG GLU 51 -6.624 17.041 -9.304 88 H VAL 52 H VAL 52 -6.430 12.366 -8.188 89 HA VAL 52 HA VAL 52 -7.620 11.625 -5.748 90 HB VAL 52 HB VAL 52 -6.991 10.326 -8.124 91 HG11 VAL 52 1HG1 VAL 52 -5.774 8.337 -7.507 92 HG12 VAL 52 2HG1 VAL 52 -4.787 9.756 -7.150 93 HG13 VAL 52 3HG1 VAL 52 -5.617 8.906 -5.845 94 HG21 VAL 52 1HG2 VAL 52 -8.266 9.496 -5.546 95 HG22 VAL 52 2HG2 VAL 52 -9.020 9.843 -7.102 96 HG23 VAL 52 3HG2 VAL 52 -8.107 8.351 -6.878 97 H PHE 53 H PHE 53 -4.291 12.035 -6.707 98 HA PHE 53 HA PHE 53 -3.182 10.661 -4.448 99 HB2 PHE 53 1HB PHE 53 -2.135 11.267 -6.812 100 HB3 PHE 53 2HB PHE 53 -1.612 12.708 -5.947 101 HD1 PHE 53 HD1 PHE 53 -0.554 9.629 -6.971 102 HD2 PHE 53 HD2 PHE 53 -0.680 12.027 -3.457 103 HE1 PHE 53 HE1 PHE 53 1.353 8.376 -6.051 104 HE2 PHE 53 HE2 PHE 53 1.227 10.779 -2.532 105 HZ PHE 53 HZ PHE 53 2.247 8.951 -3.830 106 H ALA 54 H ALA 54 -3.747 14.048 -5.313 107 HA ALA 54 HA ALA 54 -2.618 15.073 -2.887 108 HB1 ALA 54 1HB ALA 54 -4.327 17.010 -3.987 109 HB2 ALA 54 2HB ALA 54 -2.573 16.899 -4.146 110 HB3 ALA 54 3HB ALA 54 -3.617 16.143 -5.350 111 H ALA 55 H ALA 55 -5.627 13.720 -3.748 112 HA ALA 55 HA ALA 55 -7.326 15.112 -1.962 113 HB1 ALA 55 1HB ALA 55 -8.020 13.658 -3.913 114 HB2 ALA 55 2HB ALA 55 -7.715 12.271 -2.867 115 HB3 ALA 55 3HB ALA 55 -8.944 13.456 -2.424 116 H LEU 56 H LEU 56 -5.341 12.211 -1.636 117 HA LEU 56 HA LEU 56 -6.290 11.607 1.005 118 HB2 LEU 56 1HB LEU 56 -4.137 10.552 -0.776 119 HB3 LEU 56 2HB LEU 56 -4.143 10.123 0.934 120 HG LEU 56 HG LEU 56 -6.651 9.690 -0.595 121 HD11 LEU 56 1HD1 LEU 56 -5.847 8.229 -2.055 122 HD12 LEU 56 2HD1 LEU 56 -4.986 7.363 -0.783 123 HD13 LEU 56 3HD1 LEU 56 -4.218 8.726 -1.597 124 HD21 LEU 56 1HD2 LEU 56 -6.888 9.027 1.590 125 HD22 LEU 56 2HD2 LEU 56 -5.209 8.506 1.730 126 HD23 LEU 56 3HD2 LEU 56 -6.368 7.517 0.842 127 HA PRO 57 HA PRO 57 -3.604 14.029 3.489 128 HB2 PRO 57 1HB PRO 57 -2.944 12.316 5.489 129 HB3 PRO 57 2HB PRO 57 -4.553 13.030 5.328 130 HG2 PRO 57 1HG PRO 57 -3.595 10.315 4.509 131 HG3 PRO 57 2HG PRO 57 -5.108 10.772 5.313 132 HD2 PRO 57 1HD PRO 57 -4.968 10.254 2.659 133 HD3 PRO 57 2HD PRO 57 -6.101 11.438 3.342 134 H ALA 58 H ALA 58 -1.504 14.610 3.543 135 HA ALA 58 HA ALA 58 0.433 13.407 1.999 136 HB1 ALA 58 1HB ALA 58 2.062 14.802 3.186 137 HB2 ALA 58 2HB ALA 58 0.604 15.704 2.771 138 HB3 ALA 58 3HB ALA 58 0.855 15.147 4.425 139 H GLU 59 H GLU 59 -0.371 12.816 5.365 140 HA GLU 59 HA GLU 59 1.870 11.390 6.175 141 HB2 GLU 59 1HB GLU 59 -0.386 12.103 7.407 142 HB3 GLU 59 2HB GLU 59 -0.800 10.428 7.070 143 HG2 GLU 59 1HG GLU 59 0.130 10.506 9.245 144 HG3 GLU 59 2HG GLU 59 1.326 9.757 8.189 145 H LEU 60 H LEU 60 -0.978 10.300 4.396 146 HA LEU 60 HA LEU 60 0.005 7.571 4.294 147 HB2 LEU 60 1HB LEU 60 -2.276 7.525 4.470 148 HB3 LEU 60 2HB LEU 60 -2.488 8.979 3.497 149 HG LEU 60 HG LEU 60 -1.524 6.510 2.142 150 HD11 LEU 60 1HD1 LEU 60 -3.312 5.614 3.463 151 HD12 LEU 60 2HD1 LEU 60 -3.881 5.807 1.806 152 HD13 LEU 60 3HD1 LEU 60 -4.363 6.967 3.043 153 HD21 LEU 60 1HD2 LEU 60 -1.868 7.829 0.393 154 HD22 LEU 60 2HD2 LEU 60 -2.528 9.091 1.434 155 HD23 LEU 60 3HD2 LEU 60 -3.590 7.848 0.772 156 H GLN 61 H GLN 61 -0.398 10.336 2.146 157 HA GLN 61 HA GLN 61 0.273 9.043 -0.261 158 HB2 GLN 61 1HB GLN 61 -0.204 11.053 -1.103 159 HB3 GLN 61 2HB GLN 61 -0.408 11.646 0.540 160 HG2 GLN 61 1HG GLN 61 1.836 12.407 0.636 161 HG3 GLN 61 2HG GLN 61 2.245 11.584 -0.869 162 HE21 GLN 61 1HE2 GLN 61 -0.335 14.707 -1.351 163 HE22 GLN 61 2HE2 GLN 61 -0.648 13.464 -0.193 164 H ARG 62 H ARG 62 2.205 10.256 2.358 165 HA ARG 62 HA ARG 62 4.676 10.213 0.868 166 HB2 ARG 62 1HB ARG 62 5.690 11.069 2.770 167 HB3 ARG 62 2HB ARG 62 4.052 11.691 2.915 168 HG2 ARG 62 1HG ARG 62 3.651 9.540 4.323 169 HG3 ARG 62 2HG ARG 62 5.409 9.547 4.480 170 HD2 ARG 62 1HD ARG 62 5.318 11.824 5.371 171 HD3 ARG 62 2HD ARG 62 3.562 11.818 5.208 172 HE ARG 62 HE ARG 62 3.448 10.679 7.177 173 HH11 ARG 62 1HH1 ARG 62 6.629 10.243 5.830 174 HH12 ARG 62 2HH1 ARG 62 7.232 9.370 7.201 175 HH21 ARG 62 1HH2 ARG 62 4.230 9.532 8.987 176 HH22 ARG 62 2HH2 ARG 62 5.866 8.966 8.995 177 H GLU 63 H GLU 63 2.837 8.030 2.834 178 HA GLU 63 HA GLU 63 4.962 6.235 3.459 179 HB2 GLU 63 1HB GLU 63 3.014 6.196 4.845 180 HB3 GLU 63 2HB GLU 63 1.961 5.925 3.464 181 HG2 GLU 63 1HG GLU 63 2.272 3.720 3.512 182 HG3 GLU 63 2HG GLU 63 4.009 3.876 3.770 183 H LEU 64 H LEU 64 2.815 6.645 0.751 184 HA LEU 64 HA LEU 64 3.436 4.063 -0.395 185 HB2 LEU 64 1HB LEU 64 1.873 4.541 -2.025 186 HB3 LEU 64 2HB LEU 64 1.245 5.399 -0.620 187 HG LEU 64 HG LEU 64 2.650 7.384 -1.752 188 HD11 LEU 64 1HD1 LEU 64 3.413 6.706 -3.748 189 HD12 LEU 64 2HD1 LEU 64 1.751 6.964 -4.279 190 HD13 LEU 64 3HD1 LEU 64 2.292 5.346 -3.830 191 HD21 LEU 64 1HD2 LEU 64 0.050 6.874 -1.249 192 HD22 LEU 64 2HD2 LEU 64 0.020 6.957 -3.011 193 HD23 LEU 64 3HD2 LEU 64 0.627 8.323 -2.073 194 H LYS 65 H LYS 65 4.465 7.388 -0.734 195 HA LYS 65 HA LYS 65 6.013 6.876 -3.118 196 HB2 LYS 65 1HB LYS 65 5.953 9.286 -1.291 197 HB3 LYS 65 2HB LYS 65 6.772 9.207 -2.846 198 HG2 LYS 65 1HG LYS 65 4.798 9.234 -4.039 199 HG3 LYS 65 2HG LYS 65 3.847 8.634 -2.679 200 HD2 LYS 65 1HD LYS 65 3.218 10.788 -2.485 201 HD3 LYS 65 2HD LYS 65 4.769 10.971 -1.663 202 HE2 LYS 65 1HE LYS 65 5.792 11.890 -3.548 203 HE3 LYS 65 2HE LYS 65 4.554 11.269 -4.638 204 HZ1 LYS 65 1HZ LYS 65 4.385 13.566 -2.788 205 HZ2 LYS 65 2HZ LYS 65 2.993 12.822 -3.394 206 HZ3 LYS 65 3HZ LYS 65 4.103 13.532 -4.456 207 H ALA 66 H ALA 66 6.649 7.413 0.324 208 HA ALA 66 HA ALA 66 9.470 7.335 0.137 209 HB1 ALA 66 1HB ALA 66 7.658 6.759 2.477 210 HB2 ALA 66 2HB ALA 66 9.406 6.970 2.578 211 HB3 ALA 66 3HB ALA 66 8.384 8.311 2.060 212 H ALA 67 H ALA 67 7.043 4.847 0.830 213 HA ALA 67 HA ALA 67 8.676 2.731 1.512 214 HB1 ALA 67 1HB ALA 67 6.078 2.782 -0.003 215 HB2 ALA 67 2HB ALA 67 6.866 1.285 0.498 216 HB3 ALA 67 3HB ALA 67 6.339 2.452 1.710 217 H TYR 68 H TYR 68 7.760 3.838 -1.730 218 HA TYR 68 HA TYR 68 9.082 1.771 -3.136 219 HB2 TYR 68 1HB TYR 68 7.721 4.279 -3.786 220 HB3 TYR 68 2HB TYR 68 9.060 3.917 -4.871 221 HD1 TYR 68 HD1 TYR 68 8.335 2.971 -6.838 222 HD2 TYR 68 HD2 TYR 68 6.405 1.865 -3.211 223 HE1 TYR 68 HE1 TYR 68 6.906 1.402 -8.083 224 HE2 TYR 68 HE2 TYR 68 4.972 0.293 -4.446 225 HH TYR 68 HH TYR 68 5.487 -0.378 -7.851 226 H ASP 69 H ASP 69 10.172 4.708 -1.672 227 HA ASP 69 HA ASP 69 12.670 4.781 -3.130 228 HB2 ASP 69 1HB ASP 69 11.356 6.796 -2.159 229 HB3 ASP 69 2HB ASP 69 12.102 6.346 -0.628 230 H GLN 70 H GLN 70 11.511 3.773 0.036 231 HA GLN 70 HA GLN 70 13.885 3.408 1.388 232 HB2 GLN 70 1HB GLN 70 11.362 1.752 1.460 233 HB3 GLN 70 2HB GLN 70 12.684 1.556 2.602 234 HG2 GLN 70 1HG GLN 70 10.849 3.900 2.256 235 HG3 GLN 70 2HG GLN 70 11.110 2.905 3.687 236 HE21 GLN 70 1HE2 GLN 70 13.348 6.165 2.996 237 HE22 GLN 70 2HE2 GLN 70 12.044 5.678 1.974 238 H ARG 71 H ARG 71 12.220 1.058 -0.705 239 HA ARG 71 HA ARG 71 14.554 -0.685 -0.631 240 HB2 ARG 71 1HB ARG 71 13.152 -2.271 -1.872 241 HB3 ARG 71 2HB ARG 71 12.350 -1.714 -0.409 242 HG2 ARG 71 1HG ARG 71 11.486 0.072 -2.319 243 HG3 ARG 71 2HG ARG 71 11.546 -1.464 -3.186 244 HD2 ARG 71 1HD ARG 71 10.415 -2.093 -0.727 245 HD3 ARG 71 2HD ARG 71 9.687 -0.547 -1.165 246 HE ARG 71 HE ARG 71 8.561 -1.591 -2.871 247 HH11 ARG 71 1HH1 ARG 71 11.038 -3.709 -1.646 248 HH12 ARG 71 2HH1 ARG 71 10.487 -5.086 -2.541 249 HH21 ARG 71 1HH2 ARG 71 7.826 -3.397 -4.055 250 HH22 ARG 71 2HH2 ARG 71 8.660 -4.907 -3.912 251 H GLN 72 H GLN 72 15.163 1.695 -1.827 252 HA GLN 72 HA GLN 72 15.588 0.857 -4.605 253 HB2 GLN 72 1HB GLN 72 13.795 2.424 -4.788 254 HB3 GLN 72 2HB GLN 72 14.579 3.546 -3.684 255 HG2 GLN 72 1HG GLN 72 16.246 4.087 -5.288 256 HG3 GLN 72 2HG GLN 72 15.725 2.784 -6.355 257 HE21 GLN 72 1HE2 GLN 72 14.416 6.105 -7.490 258 HE22 GLN 72 2HE2 GLN 72 15.983 5.533 -7.042 Start of MODEL 15 1 H ILE 40 H ILE 40 1.615 -1.562 -1.465 2 HA ILE 40 HA ILE 40 2.892 -1.236 1.168 3 HB ILE 40 HB ILE 40 4.273 0.503 0.172 4 HG12 ILE 40 1HG1 ILE 40 3.942 0.197 -2.582 5 HG13 ILE 40 2HG1 ILE 40 2.301 0.302 -1.954 6 HG21 ILE 40 1HG2 ILE 40 4.924 -1.918 0.061 7 HG22 ILE 40 2HG2 ILE 40 4.348 -1.925 -1.605 8 HG23 ILE 40 3HG2 ILE 40 5.692 -0.882 -1.142 9 HD11 ILE 40 1HD1 ILE 40 3.840 2.308 -0.686 10 HD12 ILE 40 2HD1 ILE 40 4.160 2.384 -2.419 11 HD13 ILE 40 3HD1 ILE 40 2.504 2.494 -1.822 12 H ALA 41 H ALA 41 0.523 0.045 -1.024 13 HA ALA 41 HA ALA 41 -0.845 1.479 0.950 14 HB1 ALA 41 1HB ALA 41 1.370 2.910 -0.229 15 HB2 ALA 41 2HB ALA 41 -0.161 3.736 -0.522 16 HB3 ALA 41 3HB ALA 41 0.334 3.356 1.128 17 H LEU 42 H LEU 42 -0.033 1.249 -2.472 18 HA LEU 42 HA LEU 42 -2.887 1.269 -3.100 19 HB2 LEU 42 1HB LEU 42 -0.834 2.979 -4.496 20 HB3 LEU 42 2HB LEU 42 -2.492 2.739 -5.044 21 HG LEU 42 HG LEU 42 -2.129 3.793 -2.299 22 HD11 LEU 42 1HD1 LEU 42 -1.877 5.672 -4.616 23 HD12 LEU 42 2HD1 LEU 42 -0.452 4.955 -3.866 24 HD13 LEU 42 3HD1 LEU 42 -1.542 5.957 -2.908 25 HD21 LEU 42 1HD2 LEU 42 -4.053 4.051 -4.566 26 HD22 LEU 42 2HD2 LEU 42 -3.997 5.302 -3.324 27 HD23 LEU 42 3HD2 LEU 42 -4.351 3.632 -2.879 28 HA PRO 43 HA PRO 43 -1.879 -2.062 -5.776 29 HB2 PRO 43 1HB PRO 43 -3.767 -1.773 -7.706 30 HB3 PRO 43 2HB PRO 43 -4.139 -2.347 -6.076 31 HG2 PRO 43 1HG PRO 43 -4.462 0.392 -7.240 32 HG3 PRO 43 2HG PRO 43 -5.572 -0.520 -6.200 33 HD2 PRO 43 1HD PRO 43 -3.955 1.432 -5.248 34 HD3 PRO 43 2HD PRO 43 -4.413 0.015 -4.281 35 H ALA 44 H ALA 44 -1.611 1.174 -6.783 36 HA ALA 44 HA ALA 44 0.503 0.682 -8.554 37 HB1 ALA 44 1HB ALA 44 -2.198 0.933 -9.809 38 HB2 ALA 44 2HB ALA 44 -0.771 1.546 -10.646 39 HB3 ALA 44 3HB ALA 44 -0.872 -0.160 -10.208 40 H PHE 45 H PHE 45 0.157 2.407 -6.458 41 HA PHE 45 HA PHE 45 0.333 4.582 -5.801 42 HB2 PHE 45 1HB PHE 45 1.722 4.386 -8.405 43 HB3 PHE 45 2HB PHE 45 1.346 6.018 -7.862 44 HD1 PHE 45 HD1 PHE 45 2.229 3.085 -5.776 45 HD2 PHE 45 HD2 PHE 45 3.453 6.860 -7.316 46 HE1 PHE 45 HE1 PHE 45 4.199 3.043 -4.303 47 HE2 PHE 45 HE2 PHE 45 5.426 6.823 -5.847 48 HZ PHE 45 HZ PHE 45 5.802 4.913 -4.338 49 H SER 46 H SER 46 -2.161 3.707 -7.169 50 HA SER 46 HA SER 46 -4.137 4.589 -7.876 51 HB2 SER 46 1HB SER 46 -3.919 5.963 -5.866 52 HB3 SER 46 2HB SER 46 -2.937 7.132 -6.750 53 HG SER 46 HG SER 46 -4.749 7.551 -8.068 54 H GLN 47 H GLN 47 -2.313 4.263 -9.884 55 HA GLN 47 HA GLN 47 -1.875 6.589 -11.442 56 HB2 GLN 47 1HB GLN 47 -1.451 3.714 -11.713 57 HB3 GLN 47 2HB GLN 47 -1.892 4.481 -13.233 58 HG2 GLN 47 1HG GLN 47 0.088 6.036 -11.836 59 HG3 GLN 47 2HG GLN 47 0.628 4.373 -12.061 60 HE21 GLN 47 1HE2 GLN 47 -0.404 6.350 -15.489 61 HE22 GLN 47 2HE2 GLN 47 -1.426 6.404 -14.097 62 H VAL 48 H VAL 48 -3.944 7.617 -11.429 63 HA VAL 48 HA VAL 48 -5.591 6.792 -13.665 64 HB VAL 48 HB VAL 48 -6.668 5.566 -11.869 65 HG11 VAL 48 1HG1 VAL 48 -5.794 7.112 -10.063 66 HG12 VAL 48 2HG1 VAL 48 -7.149 8.174 -10.450 67 HG13 VAL 48 3HG1 VAL 48 -7.449 6.538 -9.865 68 HG21 VAL 48 1HG2 VAL 48 -7.909 7.285 -13.600 69 HG22 VAL 48 2HG2 VAL 48 -8.720 6.065 -12.617 70 HG23 VAL 48 3HG2 VAL 48 -8.621 7.732 -12.049 71 H ASP 49 H ASP 49 -5.099 9.052 -10.989 72 HA ASP 49 HA ASP 49 -5.271 11.301 -12.751 73 HB2 ASP 49 1HB ASP 49 -7.684 10.421 -11.547 74 HB3 ASP 49 2HB ASP 49 -7.205 11.904 -10.726 75 HA PRO 50 HA PRO 50 -2.662 13.015 -9.663 76 HB2 PRO 50 1HB PRO 50 -3.051 15.666 -10.099 77 HB3 PRO 50 2HB PRO 50 -2.128 14.636 -11.200 78 HG2 PRO 50 1HG PRO 50 -4.967 15.562 -11.406 79 HG3 PRO 50 2HG PRO 50 -3.726 15.470 -12.669 80 HD2 PRO 50 1HD PRO 50 -5.664 13.600 -12.391 81 HD3 PRO 50 2HD PRO 50 -4.038 13.208 -12.986 82 H GLU 51 H GLU 51 -5.886 14.512 -9.873 83 HA GLU 51 HA GLU 51 -5.962 15.745 -7.396 84 HB2 GLU 51 1HB GLU 51 -8.079 14.575 -9.166 85 HB3 GLU 51 2HB GLU 51 -8.513 15.195 -7.579 86 HG2 GLU 51 1HG GLU 51 -7.130 17.288 -8.444 87 HG3 GLU 51 2HG GLU 51 -7.625 16.638 -10.006 88 H VAL 52 H VAL 52 -6.253 12.377 -8.204 89 HA VAL 52 HA VAL 52 -7.468 11.466 -5.823 90 HB VAL 52 HB VAL 52 -5.524 9.879 -7.492 91 HG11 VAL 52 1HG1 VAL 52 -7.802 9.178 -5.661 92 HG12 VAL 52 2HG1 VAL 52 -7.134 8.032 -6.825 93 HG13 VAL 52 3HG1 VAL 52 -6.112 8.688 -5.546 94 HG21 VAL 52 1HG2 VAL 52 -7.005 10.772 -9.092 95 HG22 VAL 52 2HG2 VAL 52 -7.616 9.156 -8.739 96 HG23 VAL 52 3HG2 VAL 52 -8.400 10.568 -8.032 97 H PHE 53 H PHE 53 -4.058 11.699 -6.798 98 HA PHE 53 HA PHE 53 -2.956 10.628 -4.452 99 HB2 PHE 53 1HB PHE 53 -1.913 11.366 -6.812 100 HB3 PHE 53 2HB PHE 53 -1.453 12.771 -5.856 101 HD1 PHE 53 HD1 PHE 53 -0.169 12.357 -3.691 102 HD2 PHE 53 HD2 PHE 53 -0.665 9.409 -6.721 103 HE1 PHE 53 HE1 PHE 53 1.757 11.116 -2.794 104 HE2 PHE 53 HE2 PHE 53 1.259 8.163 -5.828 105 HZ PHE 53 HZ PHE 53 2.472 9.015 -3.862 106 H ALA 54 H ALA 54 -4.022 13.867 -5.266 107 HA ALA 54 HA ALA 54 -2.938 15.024 -2.847 108 HB1 ALA 54 1HB ALA 54 -4.816 16.776 -4.024 109 HB2 ALA 54 2HB ALA 54 -3.055 16.872 -4.066 110 HB3 ALA 54 3HB ALA 54 -3.921 16.006 -5.335 111 H ALA 55 H ALA 55 -5.770 13.375 -3.754 112 HA ALA 55 HA ALA 55 -7.626 14.616 -1.998 113 HB1 ALA 55 1HB ALA 55 -9.108 12.889 -2.556 114 HB2 ALA 55 2HB ALA 55 -8.122 13.114 -4.001 115 HB3 ALA 55 3HB ALA 55 -7.799 11.763 -2.915 116 H LEU 56 H LEU 56 -5.243 12.089 -1.625 117 HA LEU 56 HA LEU 56 -6.241 11.311 0.985 118 HB2 LEU 56 1HB LEU 56 -3.574 10.419 0.084 119 HB3 LEU 56 2HB LEU 56 -4.878 9.508 0.843 120 HG LEU 56 HG LEU 56 -4.727 10.298 -2.066 121 HD11 LEU 56 1HD1 LEU 56 -4.542 7.561 -0.826 122 HD12 LEU 56 2HD1 LEU 56 -3.142 8.519 -1.310 123 HD13 LEU 56 3HD1 LEU 56 -4.315 7.996 -2.520 124 HD21 LEU 56 1HD2 LEU 56 -6.936 10.027 -2.048 125 HD22 LEU 56 2HD2 LEU 56 -6.923 9.430 -0.388 126 HD23 LEU 56 3HD2 LEU 56 -6.636 8.319 -1.728 127 HA PRO 57 HA PRO 57 -3.725 13.906 3.472 128 HB2 PRO 57 1HB PRO 57 -2.977 12.242 5.483 129 HB3 PRO 57 2HB PRO 57 -4.625 12.859 5.309 130 HG2 PRO 57 1HG PRO 57 -3.502 10.202 4.507 131 HG3 PRO 57 2HG PRO 57 -5.045 10.572 5.300 132 HD2 PRO 57 1HD PRO 57 -4.856 10.054 2.648 133 HD3 PRO 57 2HD PRO 57 -6.063 11.170 3.320 134 H ALA 58 H ALA 58 -1.667 14.615 3.515 135 HA ALA 58 HA ALA 58 0.348 13.517 1.995 136 HB1 ALA 58 1HB ALA 58 0.987 15.612 2.453 137 HB2 ALA 58 2HB ALA 58 0.159 15.625 4.011 138 HB3 ALA 58 3HB ALA 58 1.764 14.908 3.872 139 H GLU 59 H GLU 59 -0.367 12.979 5.404 140 HA GLU 59 HA GLU 59 1.946 11.649 6.176 141 HB2 GLU 59 1HB GLU 59 0.197 12.327 7.752 142 HB3 GLU 59 2HB GLU 59 -0.894 11.128 7.071 143 HG2 GLU 59 1HG GLU 59 -0.111 10.113 8.995 144 HG3 GLU 59 2HG GLU 59 0.899 9.416 7.729 145 H LEU 60 H LEU 60 -0.839 10.487 4.386 146 HA LEU 60 HA LEU 60 0.109 7.744 4.425 147 HB2 LEU 60 1HB LEU 60 -2.196 7.805 4.508 148 HB3 LEU 60 2HB LEU 60 -2.304 9.149 3.373 149 HG LEU 60 HG LEU 60 -1.249 6.652 2.234 150 HD11 LEU 60 1HD1 LEU 60 -4.064 6.832 3.286 151 HD12 LEU 60 2HD1 LEU 60 -2.848 5.611 3.658 152 HD13 LEU 60 3HD1 LEU 60 -3.551 5.691 2.043 153 HD21 LEU 60 1HD2 LEU 60 -2.483 9.048 1.386 154 HD22 LEU 60 2HD2 LEU 60 -3.555 7.720 0.942 155 HD23 LEU 60 3HD2 LEU 60 -1.878 7.720 0.395 156 H GLN 61 H GLN 61 -0.239 10.397 2.110 157 HA GLN 61 HA GLN 61 0.593 9.005 -0.180 158 HB2 GLN 61 1HB GLN 61 0.358 10.990 -1.221 159 HB3 GLN 61 2HB GLN 61 -0.319 11.523 0.312 160 HG2 GLN 61 1HG GLN 61 1.693 12.552 0.963 161 HG3 GLN 61 2HG GLN 61 2.607 11.744 -0.310 162 HE21 GLN 61 1HE2 GLN 61 -0.008 14.550 -1.698 163 HE22 GLN 61 2HE2 GLN 61 -0.527 13.304 -0.621 164 H ARG 62 H ARG 62 2.385 10.507 2.418 165 HA ARG 62 HA ARG 62 4.919 10.431 1.090 166 HB2 ARG 62 1HB ARG 62 5.798 11.361 3.010 167 HB3 ARG 62 2HB ARG 62 4.121 11.879 3.122 168 HG2 ARG 62 1HG ARG 62 3.748 9.807 4.554 169 HG3 ARG 62 2HG ARG 62 5.507 9.701 4.645 170 HD2 ARG 62 1HD ARG 62 5.557 12.012 5.529 171 HD3 ARG 62 2HD ARG 62 3.794 12.023 5.522 172 HE ARG 62 HE ARG 62 3.805 10.726 7.415 173 HH11 ARG 62 1HH1 ARG 62 6.992 10.762 6.014 174 HH12 ARG 62 2HH1 ARG 62 7.737 9.978 7.367 175 HH21 ARG 62 1HH2 ARG 62 4.775 9.693 9.202 176 HH22 ARG 62 2HH2 ARG 62 6.475 9.369 9.180 177 H GLU 63 H GLU 63 3.000 8.155 2.795 178 HA GLU 63 HA GLU 63 5.203 6.421 3.500 179 HB2 GLU 63 1HB GLU 63 3.322 6.420 4.984 180 HB3 GLU 63 2HB GLU 63 2.207 6.098 3.663 181 HG2 GLU 63 1HG GLU 63 2.679 3.885 3.612 182 HG3 GLU 63 2HG GLU 63 4.351 4.115 4.119 183 H LEU 64 H LEU 64 3.020 6.851 0.855 184 HA LEU 64 HA LEU 64 3.508 4.221 -0.258 185 HB2 LEU 64 1HB LEU 64 1.883 4.697 -1.805 186 HB3 LEU 64 2HB LEU 64 1.363 5.680 -0.437 187 HG LEU 64 HG LEU 64 2.762 7.538 -1.697 188 HD11 LEU 64 1HD1 LEU 64 3.612 6.678 -3.597 189 HD12 LEU 64 2HD1 LEU 64 1.997 7.009 -4.223 190 HD13 LEU 64 3HD1 LEU 64 2.415 5.385 -3.677 191 HD21 LEU 64 1HD2 LEU 64 0.757 8.463 -2.082 192 HD22 LEU 64 2HD2 LEU 64 0.119 7.017 -1.299 193 HD23 LEU 64 3HD2 LEU 64 0.205 7.102 -3.060 194 H LYS 65 H LYS 65 4.545 7.539 -0.774 195 HA LYS 65 HA LYS 65 6.073 6.873 -3.135 196 HB2 LYS 65 1HB LYS 65 6.797 9.225 -3.053 197 HB3 LYS 65 2HB LYS 65 5.047 9.074 -2.970 198 HG2 LYS 65 1HG LYS 65 5.418 9.189 -0.403 199 HG3 LYS 65 2HG LYS 65 6.979 9.886 -0.845 200 HD2 LYS 65 1HD LYS 65 5.393 11.349 -2.427 201 HD3 LYS 65 2HD LYS 65 4.247 10.994 -1.132 202 HE2 LYS 65 1HE LYS 65 6.269 11.713 0.394 203 HE3 LYS 65 2HE LYS 65 6.777 12.567 -1.063 204 HZ1 LYS 65 1HZ LYS 65 4.169 13.222 -0.879 205 HZ2 LYS 65 2HZ LYS 65 5.446 14.176 -0.313 206 HZ3 LYS 65 3HZ LYS 65 4.618 13.154 0.751 207 H ALA 66 H ALA 66 6.583 7.042 0.275 208 HA ALA 66 HA ALA 66 9.458 7.228 0.104 209 HB1 ALA 66 1HB ALA 66 8.368 8.212 2.011 210 HB2 ALA 66 2HB ALA 66 7.630 6.666 2.434 211 HB3 ALA 66 3HB ALA 66 9.378 6.871 2.553 212 H ALA 67 H ALA 67 7.081 4.710 0.892 213 HA ALA 67 HA ALA 67 8.802 2.640 1.539 214 HB1 ALA 67 1HB ALA 67 6.125 2.563 0.161 215 HB2 ALA 67 2HB ALA 67 6.968 1.130 0.752 216 HB3 ALA 67 3HB ALA 67 6.457 2.383 1.884 217 H TYR 68 H TYR 68 7.850 3.851 -1.621 218 HA TYR 68 HA TYR 68 8.937 1.720 -3.140 219 HB2 TYR 68 1HB TYR 68 7.813 4.382 -3.670 220 HB3 TYR 68 2HB TYR 68 9.038 3.877 -4.829 221 HD1 TYR 68 HD1 TYR 68 6.713 1.600 -3.074 222 HD2 TYR 68 HD2 TYR 68 7.636 3.583 -6.723 223 HE1 TYR 68 HE1 TYR 68 5.037 0.226 -4.237 224 HE2 TYR 68 HE2 TYR 68 5.963 2.215 -7.896 225 HH TYR 68 HH TYR 68 4.871 -0.445 -7.092 226 H ASP 69 H ASP 69 10.313 4.504 -1.620 227 HA ASP 69 HA ASP 69 12.795 4.307 -3.130 228 HB2 ASP 69 1HB ASP 69 11.680 6.503 -2.350 229 HB3 ASP 69 2HB ASP 69 12.336 6.107 -0.764 230 H GLN 70 H GLN 70 11.585 3.756 0.142 231 HA GLN 70 HA GLN 70 13.954 3.221 1.463 232 HB2 GLN 70 1HB GLN 70 11.235 1.956 1.820 233 HB3 GLN 70 2HB GLN 70 12.570 1.741 2.944 234 HG2 GLN 70 1HG GLN 70 11.036 4.240 2.324 235 HG3 GLN 70 2HG GLN 70 11.225 3.417 3.872 236 HE21 GLN 70 1HE2 GLN 70 13.808 6.255 2.720 237 HE22 GLN 70 2HE2 GLN 70 12.395 5.830 1.822 238 H ARG 71 H ARG 71 11.873 0.922 -0.286 239 HA ARG 71 HA ARG 71 13.442 -1.355 0.133 240 HB2 ARG 71 1HB ARG 71 12.297 -2.230 -1.934 241 HB3 ARG 71 2HB ARG 71 11.220 -1.633 -0.678 242 HG2 ARG 71 1HG ARG 71 10.320 -0.807 -2.661 243 HG3 ARG 71 2HG ARG 71 11.201 0.562 -1.980 244 HD2 ARG 71 1HD ARG 71 12.654 0.623 -3.686 245 HD3 ARG 71 2HD ARG 71 12.818 -1.132 -3.728 246 HE ARG 71 HE ARG 71 10.313 -0.218 -4.773 247 HH11 ARG 71 1HH1 ARG 71 13.668 -0.772 -5.520 248 HH12 ARG 71 2HH1 ARG 71 13.392 -0.967 -7.219 249 HH21 ARG 71 1HH2 ARG 71 9.937 -0.473 -7.008 250 HH22 ARG 71 2HH2 ARG 71 11.270 -0.796 -8.065 251 H GLN 72 H GLN 72 13.963 1.372 -1.871 252 HA GLN 72 HA GLN 72 15.728 0.046 -3.727 253 HB2 GLN 72 1HB GLN 72 14.275 2.256 -3.988 254 HB3 GLN 72 2HB GLN 72 15.749 3.006 -3.391 255 HG2 GLN 72 1HG GLN 72 16.591 1.241 -5.372 256 HG3 GLN 72 2HG GLN 72 15.132 1.994 -6.013 257 HE21 GLN 72 1HE2 GLN 72 16.610 5.060 -6.633 258 HE22 GLN 72 2HE2 GLN 72 15.203 4.059 -6.691 Start of MODEL 16 1 H ILE 40 H ILE 40 2.823 -0.147 -4.430 2 HA ILE 40 HA ILE 40 3.546 -1.995 -2.265 3 HB ILE 40 HB ILE 40 4.015 -0.078 -0.900 4 HG12 ILE 40 1HG1 ILE 40 3.813 2.129 -2.627 5 HG13 ILE 40 2HG1 ILE 40 2.295 1.256 -2.802 6 HG21 ILE 40 1HG2 ILE 40 5.171 -0.025 -3.662 7 HG22 ILE 40 2HG2 ILE 40 5.703 1.119 -2.431 8 HG23 ILE 40 3HG2 ILE 40 5.893 -0.614 -2.165 9 HD11 ILE 40 1HD1 ILE 40 1.993 1.339 -0.368 10 HD12 ILE 40 2HD1 ILE 40 3.485 2.270 -0.232 11 HD13 ILE 40 3HD1 ILE 40 2.101 2.943 -1.093 12 H ALA 41 H ALA 41 0.916 -0.289 -3.631 13 HA ALA 41 HA ALA 41 -0.949 -1.466 -1.839 14 HB1 ALA 41 1HB ALA 41 -1.862 0.862 -1.120 15 HB2 ALA 41 2HB ALA 41 -0.520 0.136 -0.235 16 HB3 ALA 41 3HB ALA 41 -0.210 1.399 -1.426 17 H LEU 42 H LEU 42 -0.324 1.086 -4.201 18 HA LEU 42 HA LEU 42 -2.695 0.234 -5.679 19 HB2 LEU 42 1HB LEU 42 -3.496 2.476 -5.997 20 HB3 LEU 42 2HB LEU 42 -3.389 2.129 -4.272 21 HG LEU 42 HG LEU 42 -1.134 3.560 -5.601 22 HD11 LEU 42 1HD1 LEU 42 -3.868 4.635 -5.121 23 HD12 LEU 42 2HD1 LEU 42 -2.726 4.989 -6.416 24 HD13 LEU 42 3HD1 LEU 42 -2.475 5.671 -4.810 25 HD21 LEU 42 1HD2 LEU 42 -2.286 3.268 -2.870 26 HD22 LEU 42 2HD2 LEU 42 -1.399 4.739 -3.268 27 HD23 LEU 42 3HD2 LEU 42 -0.609 3.168 -3.405 28 HA PRO 43 HA PRO 43 -0.068 0.653 -9.174 29 HB2 PRO 43 1HB PRO 43 -1.899 1.153 -11.115 30 HB3 PRO 43 2HB PRO 43 -1.700 -0.436 -10.369 31 HG2 PRO 43 1HG PRO 43 -3.727 1.689 -9.788 32 HG3 PRO 43 2HG PRO 43 -3.954 -0.063 -9.935 33 HD2 PRO 43 1HD PRO 43 -3.788 1.188 -7.540 34 HD3 PRO 43 2HD PRO 43 -3.200 -0.467 -7.795 35 H ALA 44 H ALA 44 0.351 2.864 -7.812 36 HA ALA 44 HA ALA 44 -0.457 5.198 -9.350 37 HB1 ALA 44 1HB ALA 44 0.566 6.503 -7.610 38 HB2 ALA 44 2HB ALA 44 -0.430 5.249 -6.871 39 HB3 ALA 44 3HB ALA 44 1.323 5.067 -6.922 40 H PHE 45 H PHE 45 1.728 6.836 -9.123 41 HA PHE 45 HA PHE 45 3.594 7.454 -10.269 42 HB2 PHE 45 1HB PHE 45 4.538 4.608 -9.952 43 HB3 PHE 45 2HB PHE 45 5.511 6.072 -10.041 44 HD1 PHE 45 HD1 PHE 45 5.931 7.397 -8.113 45 HD2 PHE 45 HD2 PHE 45 3.258 4.090 -7.914 46 HE1 PHE 45 HE1 PHE 45 5.946 7.536 -5.656 47 HE2 PHE 45 HE2 PHE 45 3.269 4.225 -5.458 48 HZ PHE 45 HZ PHE 45 4.613 5.949 -4.326 49 H SER 46 H SER 46 1.302 6.180 -11.708 50 HA SER 46 HA SER 46 2.753 5.361 -14.139 51 HB2 SER 46 1HB SER 46 0.485 4.157 -12.765 52 HB3 SER 46 2HB SER 46 0.127 4.496 -14.458 53 HG SER 46 HG SER 46 1.078 2.547 -14.517 54 H GLN 47 H GLN 47 -0.621 6.308 -13.588 55 HA GLN 47 HA GLN 47 -0.497 8.911 -14.554 56 HB2 GLN 47 1HB GLN 47 -1.522 8.461 -16.860 57 HB3 GLN 47 2HB GLN 47 0.210 8.213 -16.679 58 HG2 GLN 47 1HG GLN 47 -1.443 5.842 -16.171 59 HG3 GLN 47 2HG GLN 47 -1.486 6.450 -17.825 60 HE21 GLN 47 1HE2 GLN 47 2.128 6.020 -18.170 61 HE22 GLN 47 2HE2 GLN 47 0.971 7.293 -18.330 62 H VAL 48 H VAL 48 -1.903 7.322 -12.634 63 HA VAL 48 HA VAL 48 -4.562 6.787 -13.386 64 HB VAL 48 HB VAL 48 -3.498 7.538 -10.659 65 HG11 VAL 48 1HG1 VAL 48 -5.826 7.798 -10.545 66 HG12 VAL 48 2HG1 VAL 48 -6.121 6.394 -11.573 67 HG13 VAL 48 3HG1 VAL 48 -5.527 6.174 -9.926 68 HG21 VAL 48 1HG2 VAL 48 -4.096 4.783 -10.877 69 HG22 VAL 48 2HG2 VAL 48 -3.103 5.217 -12.268 70 HG23 VAL 48 3HG2 VAL 48 -2.523 5.542 -10.634 71 H ASP 49 H ASP 49 -3.558 9.416 -11.205 72 HA ASP 49 HA ASP 49 -4.641 11.537 -12.657 73 HB2 ASP 49 1HB ASP 49 -6.685 9.955 -11.732 74 HB3 ASP 49 2HB ASP 49 -6.553 11.167 -10.461 75 HA PRO 50 HA PRO 50 -2.380 13.599 -9.492 76 HB2 PRO 50 1HB PRO 50 -3.212 16.139 -9.972 77 HB3 PRO 50 2HB PRO 50 -2.075 15.286 -11.023 78 HG2 PRO 50 1HG PRO 50 -5.022 15.694 -11.356 79 HG3 PRO 50 2HG PRO 50 -3.732 15.819 -12.566 80 HD2 PRO 50 1HD PRO 50 -5.318 13.636 -12.349 81 HD3 PRO 50 2HD PRO 50 -3.624 13.537 -12.871 82 H GLU 51 H GLU 51 -5.837 13.711 -9.699 83 HA GLU 51 HA GLU 51 -6.225 15.156 -7.242 84 HB2 GLU 51 1HB GLU 51 -7.842 14.343 -9.424 85 HB3 GLU 51 2HB GLU 51 -8.532 13.625 -7.976 86 HG2 GLU 51 1HG GLU 51 -8.051 16.533 -8.542 87 HG3 GLU 51 2HG GLU 51 -9.592 15.713 -8.292 88 H VAL 52 H VAL 52 -5.585 11.915 -8.110 89 HA VAL 52 HA VAL 52 -6.840 10.624 -5.901 90 HB VAL 52 HB VAL 52 -4.456 9.547 -7.391 91 HG11 VAL 52 1HG1 VAL 52 -5.984 7.436 -7.034 92 HG12 VAL 52 2HG1 VAL 52 -4.940 8.030 -5.740 93 HG13 VAL 52 3HG1 VAL 52 -6.661 8.419 -5.736 94 HG21 VAL 52 1HG2 VAL 52 -6.628 8.500 -8.681 95 HG22 VAL 52 2HG2 VAL 52 -7.126 10.171 -8.412 96 HG23 VAL 52 3HG2 VAL 52 -5.630 9.825 -9.281 97 H PHE 53 H PHE 53 -3.442 11.457 -6.587 98 HA PHE 53 HA PHE 53 -2.415 10.619 -4.114 99 HB2 PHE 53 1HB PHE 53 -1.350 11.619 -6.451 100 HB3 PHE 53 2HB PHE 53 -1.020 12.906 -5.296 101 HD1 PHE 53 HD1 PHE 53 -0.328 9.441 -6.221 102 HD2 PHE 53 HD2 PHE 53 0.481 12.556 -3.436 103 HE1 PHE 53 HE1 PHE 53 1.606 8.178 -5.375 104 HE2 PHE 53 HE2 PHE 53 2.417 11.298 -2.585 105 HZ PHE 53 HZ PHE 53 2.982 9.106 -3.556 106 H ALA 54 H ALA 54 -3.827 13.660 -5.156 107 HA ALA 54 HA ALA 54 -3.163 15.025 -2.700 108 HB1 ALA 54 1HB ALA 54 -5.217 16.118 -4.538 109 HB2 ALA 54 2HB ALA 54 -3.888 16.929 -3.710 110 HB3 ALA 54 3HB ALA 54 -3.570 15.963 -5.151 111 H ALA 55 H ALA 55 -5.658 12.975 -3.803 112 HA ALA 55 HA ALA 55 -7.813 13.959 -2.247 113 HB1 ALA 55 1HB ALA 55 -8.263 11.245 -2.546 114 HB2 ALA 55 2HB ALA 55 -8.802 12.525 -3.634 115 HB3 ALA 55 3HB ALA 55 -7.289 11.676 -3.953 116 H LEU 56 H LEU 56 -5.139 11.806 -1.578 117 HA LEU 56 HA LEU 56 -6.242 11.089 1.027 118 HB2 LEU 56 1HB LEU 56 -3.518 10.227 0.360 119 HB3 LEU 56 2HB LEU 56 -4.875 9.305 1.002 120 HG LEU 56 HG LEU 56 -4.497 10.047 -1.898 121 HD11 LEU 56 1HD1 LEU 56 -3.856 7.787 -2.278 122 HD12 LEU 56 2HD1 LEU 56 -4.192 7.346 -0.604 123 HD13 LEU 56 3HD1 LEU 56 -2.838 8.412 -0.980 124 HD21 LEU 56 1HD2 LEU 56 -6.591 9.392 -2.223 125 HD22 LEU 56 2HD2 LEU 56 -6.797 9.277 -0.475 126 HD23 LEU 56 3HD2 LEU 56 -6.280 7.865 -1.398 127 HA PRO 57 HA PRO 57 -3.891 13.917 3.418 128 HB2 PRO 57 1HB PRO 57 -3.074 12.400 5.517 129 HB3 PRO 57 2HB PRO 57 -4.751 12.912 5.297 130 HG2 PRO 57 1HG PRO 57 -3.471 10.288 4.640 131 HG3 PRO 57 2HG PRO 57 -5.041 10.607 5.399 132 HD2 PRO 57 1HD PRO 57 -4.791 9.970 2.779 133 HD3 PRO 57 2HD PRO 57 -6.067 11.048 3.382 134 H ALA 58 H ALA 58 -1.862 14.730 3.536 135 HA ALA 58 HA ALA 58 0.226 13.745 2.048 136 HB1 ALA 58 1HB ALA 58 0.055 15.704 4.283 137 HB2 ALA 58 2HB ALA 58 1.648 15.194 3.721 138 HB3 ALA 58 3HB ALA 58 0.516 15.948 2.598 139 H GLU 59 H GLU 59 -0.263 13.374 5.553 140 HA GLU 59 HA GLU 59 2.038 12.022 6.220 141 HB2 GLU 59 1HB GLU 59 0.481 12.709 7.921 142 HB3 GLU 59 2HB GLU 59 -0.766 11.651 7.276 143 HG2 GLU 59 1HG GLU 59 0.159 10.678 9.262 144 HG3 GLU 59 2HG GLU 59 0.615 9.702 7.867 145 H LEU 60 H LEU 60 -0.774 10.839 4.522 146 HA LEU 60 HA LEU 60 0.109 8.078 4.661 147 HB2 LEU 60 1HB LEU 60 -2.237 8.397 4.777 148 HB3 LEU 60 2HB LEU 60 -2.232 9.443 3.358 149 HG LEU 60 HG LEU 60 -1.353 6.624 3.011 150 HD11 LEU 60 1HD1 LEU 60 -4.154 7.492 3.623 151 HD12 LEU 60 2HD1 LEU 60 -3.254 6.111 4.250 152 HD13 LEU 60 3HD1 LEU 60 -3.832 6.104 2.583 153 HD21 LEU 60 1HD2 LEU 60 -2.584 8.802 1.406 154 HD22 LEU 60 2HD2 LEU 60 -2.914 7.132 0.944 155 HD23 LEU 60 3HD2 LEU 60 -1.251 7.717 1.009 156 H GLN 61 H GLN 61 -0.231 10.629 2.225 157 HA GLN 61 HA GLN 61 0.590 9.143 -0.000 158 HB2 GLN 61 1HB GLN 61 0.509 11.110 -1.140 159 HB3 GLN 61 2HB GLN 61 -0.343 11.631 0.307 160 HG2 GLN 61 1HG GLN 61 1.586 12.702 1.166 161 HG3 GLN 61 2HG GLN 61 2.620 11.964 -0.057 162 HE21 GLN 61 1HE2 GLN 61 -0.005 14.701 -1.560 163 HE22 GLN 61 2HE2 GLN 61 -0.547 13.410 -0.548 164 H ARG 62 H ARG 62 2.416 10.732 2.525 165 HA ARG 62 HA ARG 62 4.943 10.634 1.229 166 HB2 ARG 62 1HB ARG 62 5.861 11.354 3.268 167 HB3 ARG 62 2HB ARG 62 4.254 12.068 3.234 168 HG2 ARG 62 1HG ARG 62 4.130 11.264 5.322 169 HG3 ARG 62 2HG ARG 62 3.729 9.750 4.509 170 HD2 ARG 62 1HD ARG 62 5.916 8.923 4.740 171 HD3 ARG 62 2HD ARG 62 6.566 10.517 5.123 172 HE ARG 62 HE ARG 62 4.681 9.775 7.077 173 HH11 ARG 62 1HH1 ARG 62 7.883 8.975 5.972 174 HH12 ARG 62 2HH1 ARG 62 8.426 8.436 7.526 175 HH21 ARG 62 1HH2 ARG 62 5.383 9.067 9.129 176 HH22 ARG 62 2HH2 ARG 62 7.003 8.488 9.321 177 H GLU 63 H GLU 63 3.058 8.337 3.010 178 HA GLU 63 HA GLU 63 5.276 6.551 3.505 179 HB2 GLU 63 1HB GLU 63 3.521 6.555 5.136 180 HB3 GLU 63 2HB GLU 63 2.297 6.282 3.904 181 HG2 GLU 63 1HG GLU 63 2.879 4.054 3.636 182 HG3 GLU 63 2HG GLU 63 4.470 4.281 4.358 183 H LEU 64 H LEU 64 2.936 7.088 1.031 184 HA LEU 64 HA LEU 64 3.239 4.460 -0.148 185 HB2 LEU 64 1HB LEU 64 1.474 4.983 -1.458 186 HB3 LEU 64 2HB LEU 64 1.197 6.164 -0.179 187 HG LEU 64 HG LEU 64 2.607 7.731 -1.736 188 HD11 LEU 64 1HD1 LEU 64 2.920 7.142 -3.874 189 HD12 LEU 64 2HD1 LEU 64 1.356 6.335 -3.987 190 HD13 LEU 64 3HD1 LEU 64 2.732 5.494 -3.275 191 HD21 LEU 64 1HD2 LEU 64 0.030 7.456 -3.011 192 HD22 LEU 64 2HD2 LEU 64 0.646 8.750 -1.982 193 HD23 LEU 64 3HD2 LEU 64 -0.103 7.327 -1.257 194 H LYS 65 H LYS 65 4.422 7.725 -0.653 195 HA LYS 65 HA LYS 65 5.763 7.031 -3.123 196 HB2 LYS 65 1HB LYS 65 6.591 9.348 -3.061 197 HB3 LYS 65 2HB LYS 65 4.844 9.272 -2.871 198 HG2 LYS 65 1HG LYS 65 5.417 9.316 -0.321 199 HG3 LYS 65 2HG LYS 65 6.938 10.010 -0.886 200 HD2 LYS 65 1HD LYS 65 5.221 11.497 -2.309 201 HD3 LYS 65 2HD LYS 65 4.203 11.139 -0.913 202 HE2 LYS 65 1HE LYS 65 6.319 11.844 0.445 203 HE3 LYS 65 2HE LYS 65 6.775 12.654 -1.053 204 HZ1 LYS 65 1HZ LYS 65 5.538 14.326 -0.296 205 HZ2 LYS 65 2HZ LYS 65 4.777 13.375 0.877 206 HZ3 LYS 65 3HZ LYS 65 4.191 13.391 -0.709 207 H ALA 66 H ALA 66 6.499 7.223 0.261 208 HA ALA 66 HA ALA 66 9.354 7.267 -0.075 209 HB1 ALA 66 1HB ALA 66 8.377 8.248 1.907 210 HB2 ALA 66 2HB ALA 66 7.660 6.700 2.354 211 HB3 ALA 66 3HB ALA 66 9.413 6.894 2.361 212 H ALA 67 H ALA 67 6.952 4.818 0.856 213 HA ALA 67 HA ALA 67 8.603 2.677 1.372 214 HB1 ALA 67 1HB ALA 67 6.665 1.275 0.466 215 HB2 ALA 67 2HB ALA 67 6.326 2.370 1.807 216 HB3 ALA 67 3HB ALA 67 5.860 2.815 0.165 217 H TYR 68 H TYR 68 7.427 3.814 -1.771 218 HA TYR 68 HA TYR 68 8.448 1.734 -3.341 219 HB2 TYR 68 1HB TYR 68 7.423 4.445 -3.792 220 HB3 TYR 68 2HB TYR 68 8.607 3.930 -4.988 221 HD1 TYR 68 HD1 TYR 68 5.297 3.237 -3.542 222 HD2 TYR 68 HD2 TYR 68 8.102 2.182 -6.563 223 HE1 TYR 68 HE1 TYR 68 3.551 1.956 -4.707 224 HE2 TYR 68 HE2 TYR 68 6.363 0.899 -7.737 225 HH TYR 68 HH TYR 68 3.146 1.213 -7.168 226 H ASP 69 H ASP 69 9.964 4.595 -2.014 227 HA ASP 69 HA ASP 69 12.390 4.255 -3.546 228 HB2 ASP 69 1HB ASP 69 11.387 6.472 -2.653 229 HB3 ASP 69 2HB ASP 69 12.127 6.013 -1.121 230 H GLN 70 H GLN 70 11.282 3.647 -0.251 231 HA GLN 70 HA GLN 70 13.653 3.020 1.000 232 HB2 GLN 70 1HB GLN 70 10.927 1.765 1.326 233 HB3 GLN 70 2HB GLN 70 12.275 1.454 2.412 234 HG2 GLN 70 1HG GLN 70 10.782 4.016 1.978 235 HG3 GLN 70 2HG GLN 70 10.978 3.093 3.467 236 HE21 GLN 70 1HE2 GLN 70 13.615 5.934 2.433 237 HE22 GLN 70 2HE2 GLN 70 12.191 5.584 1.520 238 H ARG 71 H ARG 71 11.529 0.780 -0.780 239 HA ARG 71 HA ARG 71 13.397 -1.385 -0.581 240 HB2 ARG 71 1HB ARG 71 11.836 -2.521 -2.170 241 HB3 ARG 71 2HB ARG 71 11.063 -1.922 -0.709 242 HG2 ARG 71 1HG ARG 71 10.822 0.178 -2.490 243 HG3 ARG 71 2HG ARG 71 10.559 -1.260 -3.480 244 HD2 ARG 71 1HD ARG 71 9.177 -0.890 -0.841 245 HD3 ARG 71 2HD ARG 71 8.528 -0.197 -2.327 246 HE ARG 71 HE ARG 71 8.893 -2.769 -3.010 247 HH11 ARG 71 1HH1 ARG 71 7.364 -1.272 -0.264 248 HH12 ARG 71 2HH1 ARG 71 6.223 -2.556 -0.035 249 HH21 ARG 71 1HH2 ARG 71 7.397 -4.465 -2.719 250 HH22 ARG 71 2HH2 ARG 71 6.243 -4.372 -1.431 251 H GLN 72 H GLN 72 13.115 1.323 -2.593 252 HA GLN 72 HA GLN 72 14.047 0.321 -5.045 253 HB2 GLN 72 1HB GLN 72 13.066 2.635 -4.504 254 HB3 GLN 72 2HB GLN 72 14.696 3.070 -4.009 255 HG2 GLN 72 1HG GLN 72 15.350 3.361 -6.106 256 HG3 GLN 72 2HG GLN 72 14.684 1.806 -6.604 257 HE21 GLN 72 1HE2 GLN 72 12.850 5.218 -7.579 258 HE22 GLN 72 2HE2 GLN 72 14.401 5.139 -6.822 Start of MODEL 17 1 H ILE 40 H ILE 40 5.948 -2.928 -3.970 2 HA ILE 40 HA ILE 40 5.168 -0.960 -5.866 3 HB ILE 40 HB ILE 40 6.746 0.491 -4.841 4 HG12 ILE 40 1HG1 ILE 40 8.101 -1.141 -2.954 5 HG13 ILE 40 2HG1 ILE 40 8.270 -1.915 -4.525 6 HG21 ILE 40 1HG2 ILE 40 4.738 -0.368 -3.501 7 HG22 ILE 40 2HG2 ILE 40 5.921 -1.284 -2.569 8 HG23 ILE 40 3HG2 ILE 40 6.013 0.476 -2.622 9 HD11 ILE 40 1HD1 ILE 40 8.865 0.577 -5.235 10 HD12 ILE 40 2HD1 ILE 40 9.358 0.646 -3.543 11 HD13 ILE 40 3HD1 ILE 40 10.068 -0.556 -4.620 12 H ALA 41 H ALA 41 7.462 0.315 -6.633 13 HA ALA 41 HA ALA 41 9.076 0.374 -8.238 14 HB1 ALA 41 1HB ALA 41 9.811 -2.386 -8.432 15 HB2 ALA 41 2HB ALA 41 10.728 -1.031 -7.773 16 HB3 ALA 41 3HB ALA 41 9.626 -1.936 -6.737 17 H LEU 42 H LEU 42 6.189 -0.762 -8.659 18 HA LEU 42 HA LEU 42 6.451 -2.287 -11.084 19 HB2 LEU 42 1HB LEU 42 3.909 -0.947 -10.300 20 HB3 LEU 42 2HB LEU 42 4.166 -2.530 -11.032 21 HG LEU 42 HG LEU 42 5.308 -2.788 -8.530 22 HD11 LEU 42 1HD1 LEU 42 4.411 -0.715 -7.735 23 HD12 LEU 42 2HD1 LEU 42 3.500 -2.034 -7.002 24 HD13 LEU 42 3HD1 LEU 42 2.805 -1.122 -8.341 25 HD21 LEU 42 1HD2 LEU 42 2.445 -3.471 -9.116 26 HD22 LEU 42 2HD2 LEU 42 3.623 -4.367 -8.157 27 HD23 LEU 42 3HD2 LEU 42 3.780 -4.305 -9.913 28 HA PRO 43 HA PRO 43 6.548 0.940 -14.057 29 HB2 PRO 43 1HB PRO 43 5.057 -0.120 -16.063 30 HB3 PRO 43 2HB PRO 43 6.680 -0.696 -15.665 31 HG2 PRO 43 1HG PRO 43 4.023 -1.844 -14.902 32 HG3 PRO 43 2HG PRO 43 5.485 -2.680 -15.459 33 HD2 PRO 43 1HD PRO 43 4.784 -2.556 -12.846 34 HD3 PRO 43 2HD PRO 43 6.477 -2.596 -13.380 35 H ALA 44 H ALA 44 4.935 1.872 -12.202 36 HA ALA 44 HA ALA 44 2.643 2.915 -13.711 37 HB1 ALA 44 1HB ALA 44 2.287 2.404 -10.800 38 HB2 ALA 44 2HB ALA 44 1.088 2.460 -12.093 39 HB3 ALA 44 3HB ALA 44 2.138 1.053 -11.924 40 H PHE 45 H PHE 45 1.665 4.455 -11.498 41 HA PHE 45 HA PHE 45 1.921 6.501 -10.541 42 HB2 PHE 45 1HB PHE 45 4.643 5.308 -10.245 43 HB3 PHE 45 2HB PHE 45 4.434 7.019 -9.885 44 HD1 PHE 45 HD1 PHE 45 1.986 4.306 -9.297 45 HD2 PHE 45 HD2 PHE 45 4.747 7.044 -7.566 46 HE1 PHE 45 HE1 PHE 45 1.149 3.728 -7.057 47 HE2 PHE 45 HE2 PHE 45 3.915 6.470 -5.323 48 HZ PHE 45 HZ PHE 45 2.115 4.809 -5.066 49 H SER 46 H SER 46 2.485 5.939 -13.508 50 HA SER 46 HA SER 46 4.108 8.268 -14.191 51 HB2 SER 46 1HB SER 46 4.077 5.857 -15.341 52 HB3 SER 46 2HB SER 46 2.804 6.613 -16.298 53 HG SER 46 HG SER 46 5.515 7.065 -16.300 54 H GLN 47 H GLN 47 0.811 7.053 -14.516 55 HA GLN 47 HA GLN 47 -0.342 9.617 -14.481 56 HB2 GLN 47 1HB GLN 47 0.594 9.799 -16.734 57 HB3 GLN 47 2HB GLN 47 -0.219 8.313 -17.206 58 HG2 GLN 47 1HG GLN 47 -2.377 9.565 -16.521 59 HG3 GLN 47 2HG GLN 47 -1.379 11.011 -16.669 60 HE21 GLN 47 1HE2 GLN 47 -1.876 8.759 -20.056 61 HE22 GLN 47 2HE2 GLN 47 -1.615 7.997 -18.527 62 H VAL 48 H VAL 48 -1.947 8.948 -13.187 63 HA VAL 48 HA VAL 48 -3.860 7.024 -14.289 64 HB VAL 48 HB VAL 48 -2.547 5.656 -12.813 65 HG11 VAL 48 1HG1 VAL 48 -1.626 7.587 -11.499 66 HG12 VAL 48 2HG1 VAL 48 -3.132 7.589 -10.579 67 HG13 VAL 48 3HG1 VAL 48 -2.075 6.177 -10.541 68 HG21 VAL 48 1HG2 VAL 48 -5.173 5.719 -12.749 69 HG22 VAL 48 2HG2 VAL 48 -4.266 4.702 -11.629 70 HG23 VAL 48 3HG2 VAL 48 -4.903 6.256 -11.092 71 H ASP 49 H ASP 49 -3.153 9.367 -11.723 72 HA ASP 49 HA ASP 49 -5.443 10.906 -12.155 73 HB2 ASP 49 1HB ASP 49 -6.199 8.575 -10.971 74 HB3 ASP 49 2HB ASP 49 -5.907 9.586 -9.558 75 HA PRO 50 HA PRO 50 -2.217 12.929 -9.640 76 HB2 PRO 50 1HB PRO 50 -2.545 15.358 -10.807 77 HB3 PRO 50 2HB PRO 50 -1.545 14.081 -11.511 78 HG2 PRO 50 1HG PRO 50 -4.350 14.880 -12.185 79 HG3 PRO 50 2HG PRO 50 -3.013 14.466 -13.273 80 HD2 PRO 50 1HD PRO 50 -4.984 12.715 -12.656 81 HD3 PRO 50 2HD PRO 50 -3.318 12.199 -12.990 82 H GLU 51 H GLU 51 -5.577 13.252 -9.934 83 HA GLU 51 HA GLU 51 -5.761 15.397 -7.961 84 HB2 GLU 51 1HB GLU 51 -8.212 15.223 -8.369 85 HB3 GLU 51 2HB GLU 51 -7.281 15.589 -9.815 86 HG2 GLU 51 1HG GLU 51 -7.433 13.271 -10.524 87 HG3 GLU 51 2HG GLU 51 -8.323 12.869 -9.057 88 H VAL 52 H VAL 52 -6.042 11.961 -8.236 89 HA VAL 52 HA VAL 52 -7.508 11.586 -5.792 90 HB VAL 52 HB VAL 52 -7.083 9.989 -7.944 91 HG11 VAL 52 1HG1 VAL 52 -5.680 8.139 -7.357 92 HG12 VAL 52 2HG1 VAL 52 -4.729 9.618 -7.207 93 HG13 VAL 52 3HG1 VAL 52 -5.359 8.824 -5.764 94 HG21 VAL 52 1HG2 VAL 52 -8.120 8.203 -6.616 95 HG22 VAL 52 2HG2 VAL 52 -7.764 9.101 -5.141 96 HG23 VAL 52 3HG2 VAL 52 -8.888 9.764 -6.328 97 H PHE 53 H PHE 53 -4.152 11.725 -6.744 98 HA PHE 53 HA PHE 53 -3.022 10.525 -4.457 99 HB2 PHE 53 1HB PHE 53 -1.978 11.290 -6.777 100 HB3 PHE 53 2HB PHE 53 -1.578 12.733 -5.851 101 HD1 PHE 53 HD1 PHE 53 -0.534 9.498 -6.757 102 HD2 PHE 53 HD2 PHE 53 -0.393 12.311 -3.566 103 HE1 PHE 53 HE1 PHE 53 1.442 8.354 -5.840 104 HE2 PHE 53 HE2 PHE 53 1.584 11.172 -2.645 105 HZ PHE 53 HZ PHE 53 2.504 9.191 -3.782 106 H ALA 54 H ALA 54 -3.624 13.938 -5.255 107 HA ALA 54 HA ALA 54 -2.676 14.947 -2.777 108 HB1 ALA 54 1HB ALA 54 -4.478 16.170 -4.860 109 HB2 ALA 54 2HB ALA 54 -3.832 17.040 -3.467 110 HB3 ALA 54 3HB ALA 54 -2.736 16.392 -4.687 111 H ALA 55 H ALA 55 -5.577 13.402 -3.695 112 HA ALA 55 HA ALA 55 -7.374 14.604 -1.867 113 HB1 ALA 55 1HB ALA 55 -8.894 13.187 -2.717 114 HB2 ALA 55 2HB ALA 55 -7.639 12.837 -3.907 115 HB3 ALA 55 3HB ALA 55 -7.849 11.780 -2.511 116 H LEU 56 H LEU 56 -5.191 11.837 -1.640 117 HA LEU 56 HA LEU 56 -6.095 10.981 0.920 118 HB2 LEU 56 1HB LEU 56 -3.760 10.384 -0.829 119 HB3 LEU 56 2HB LEU 56 -3.693 9.900 0.864 120 HG LEU 56 HG LEU 56 -6.153 9.074 -0.474 121 HD11 LEU 56 1HD1 LEU 56 -3.561 8.562 -1.750 122 HD12 LEU 56 2HD1 LEU 56 -5.193 8.475 -2.411 123 HD13 LEU 56 3HD1 LEU 56 -4.551 7.129 -1.469 124 HD21 LEU 56 1HD2 LEU 56 -5.667 8.196 1.662 125 HD22 LEU 56 2HD2 LEU 56 -4.019 7.772 1.197 126 HD23 LEU 56 3HD2 LEU 56 -5.383 6.879 0.524 127 HA PRO 57 HA PRO 57 -3.966 13.630 3.694 128 HB2 PRO 57 1HB PRO 57 -3.160 11.914 5.638 129 HB3 PRO 57 2HB PRO 57 -4.848 12.385 5.412 130 HG2 PRO 57 1HG PRO 57 -3.437 9.903 4.512 131 HG3 PRO 57 2HG PRO 57 -5.044 10.074 5.240 132 HD2 PRO 57 1HD PRO 57 -4.678 9.752 2.577 133 HD3 PRO 57 2HD PRO 57 -6.018 10.704 3.248 134 H ALA 58 H ALA 58 -1.960 14.455 4.120 135 HA ALA 58 HA ALA 58 0.215 13.778 2.568 136 HB1 ALA 58 1HB ALA 58 1.405 15.389 3.709 137 HB2 ALA 58 2HB ALA 58 -0.259 15.875 4.037 138 HB3 ALA 58 3HB ALA 58 0.660 14.994 5.258 139 H GLU 59 H GLU 59 -0.563 12.713 5.851 140 HA GLU 59 HA GLU 59 1.780 11.430 6.537 141 HB2 GLU 59 1HB GLU 59 -0.562 11.712 7.768 142 HB3 GLU 59 2HB GLU 59 -0.788 10.067 7.191 143 HG2 GLU 59 1HG GLU 59 0.078 9.951 9.396 144 HG3 GLU 59 2HG GLU 59 1.360 9.458 8.291 145 H LEU 60 H LEU 60 -0.943 10.152 4.657 146 HA LEU 60 HA LEU 60 0.363 7.619 4.225 147 HB2 LEU 60 1HB LEU 60 -2.117 8.809 2.993 148 HB3 LEU 60 2HB LEU 60 -1.565 7.153 2.756 149 HG LEU 60 HG LEU 60 -2.349 8.301 5.431 150 HD11 LEU 60 1HD1 LEU 60 -4.025 6.376 3.881 151 HD12 LEU 60 2HD1 LEU 60 -4.156 8.107 3.572 152 HD13 LEU 60 3HD1 LEU 60 -4.485 7.473 5.184 153 HD21 LEU 60 1HD2 LEU 60 -0.798 6.168 4.989 154 HD22 LEU 60 2HD2 LEU 60 -2.380 5.404 4.835 155 HD23 LEU 60 3HD2 LEU 60 -1.953 6.256 6.320 156 H GLN 61 H GLN 61 -0.273 10.547 2.354 157 HA GLN 61 HA GLN 61 0.557 9.713 -0.152 158 HB2 GLN 61 1HB GLN 61 -0.295 11.818 -0.293 159 HB3 GLN 61 2HB GLN 61 0.384 12.312 1.252 160 HG2 GLN 61 1HG GLN 61 2.299 13.069 0.329 161 HG3 GLN 61 2HG GLN 61 2.306 11.840 -0.935 162 HE21 GLN 61 1HE2 GLN 61 -0.296 14.902 -1.637 163 HE22 GLN 61 2HE2 GLN 61 -0.311 14.047 -0.136 164 H ARG 62 H ARG 62 2.473 10.732 2.616 165 HA ARG 62 HA ARG 62 4.955 10.650 1.142 166 HB2 ARG 62 1HB ARG 62 6.012 11.263 3.206 167 HB3 ARG 62 2HB ARG 62 4.546 12.221 3.043 168 HG2 ARG 62 1HG ARG 62 3.398 10.862 4.637 169 HG3 ARG 62 2HG ARG 62 4.732 9.708 4.686 170 HD2 ARG 62 1HD ARG 62 5.711 10.881 6.295 171 HD3 ARG 62 2HD ARG 62 5.760 12.300 5.250 172 HE ARG 62 HE ARG 62 3.894 11.772 7.382 173 HH11 ARG 62 1HH1 ARG 62 4.503 13.563 4.459 174 HH12 ARG 62 2HH1 ARG 62 3.384 14.828 4.847 175 HH21 ARG 62 1HH2 ARG 62 2.418 13.431 7.904 176 HH22 ARG 62 2HH2 ARG 62 2.199 14.752 6.806 177 H GLU 63 H GLU 63 3.063 8.508 3.112 178 HA GLU 63 HA GLU 63 5.175 6.652 3.663 179 HB2 GLU 63 1HB GLU 63 3.316 6.717 5.175 180 HB3 GLU 63 2HB GLU 63 2.171 6.446 3.870 181 HG2 GLU 63 1HG GLU 63 2.454 4.229 3.912 182 HG3 GLU 63 2HG GLU 63 4.197 4.354 4.143 183 H LEU 64 H LEU 64 2.923 7.158 1.076 184 HA LEU 64 HA LEU 64 3.322 4.527 -0.068 185 HB2 LEU 64 1HB LEU 64 1.650 5.039 -1.537 186 HB3 LEU 64 2HB LEU 64 1.221 6.080 -0.181 187 HG LEU 64 HG LEU 64 2.666 7.833 -1.551 188 HD11 LEU 64 1HD1 LEU 64 3.155 7.296 -3.645 189 HD12 LEU 64 2HD1 LEU 64 1.479 6.852 -3.970 190 HD13 LEU 64 3HD1 LEU 64 2.598 5.655 -3.316 191 HD21 LEU 64 1HD2 LEU 64 0.042 7.509 -0.987 192 HD22 LEU 64 2HD2 LEU 64 0.005 7.458 -2.749 193 HD23 LEU 64 3HD2 LEU 64 0.695 8.855 -1.921 194 H LYS 65 H LYS 65 4.546 7.771 -0.470 195 HA LYS 65 HA LYS 65 5.884 7.204 -2.958 196 HB2 LYS 65 1HB LYS 65 6.094 9.541 -1.052 197 HB3 LYS 65 2HB LYS 65 6.914 9.451 -2.605 198 HG2 LYS 65 1HG LYS 65 4.941 9.650 -3.804 199 HG3 LYS 65 2HG LYS 65 3.944 9.143 -2.438 200 HD2 LYS 65 1HD LYS 65 3.537 11.382 -2.357 201 HD3 LYS 65 2HD LYS 65 4.995 11.338 -1.363 202 HE2 LYS 65 1HE LYS 65 6.230 12.420 -2.904 203 HE3 LYS 65 2HE LYS 65 5.466 11.581 -4.253 204 HZ1 LYS 65 1HZ LYS 65 4.898 14.157 -3.177 205 HZ2 LYS 65 2HZ LYS 65 3.506 13.197 -3.228 206 HZ3 LYS 65 3HZ LYS 65 4.397 13.471 -4.640 207 H ALA 66 H ALA 66 6.897 7.747 0.409 208 HA ALA 66 HA ALA 66 9.645 7.364 0.011 209 HB1 ALA 66 1HB ALA 66 8.381 6.522 2.573 210 HB2 ALA 66 2HB ALA 66 9.854 7.452 2.291 211 HB3 ALA 66 3HB ALA 66 8.277 8.214 2.085 212 H ALA 67 H ALA 67 7.142 5.058 1.060 213 HA ALA 67 HA ALA 67 8.752 2.819 1.380 214 HB1 ALA 67 1HB ALA 67 5.865 3.145 0.643 215 HB2 ALA 67 2HB ALA 67 6.604 1.548 0.770 216 HB3 ALA 67 3HB ALA 67 6.569 2.618 2.171 217 H TYR 68 H TYR 68 7.564 4.325 -1.526 218 HA TYR 68 HA TYR 68 8.036 2.121 -3.269 219 HB2 TYR 68 1HB TYR 68 7.276 4.957 -3.543 220 HB3 TYR 68 2HB TYR 68 8.160 4.290 -4.910 221 HD1 TYR 68 HD1 TYR 68 6.628 3.934 -6.611 222 HD2 TYR 68 HD2 TYR 68 5.616 2.753 -2.651 223 HE1 TYR 68 HE1 TYR 68 4.557 2.908 -7.453 224 HE2 TYR 68 HE2 TYR 68 3.543 1.723 -3.482 225 HH TYR 68 HH TYR 68 2.611 1.960 -6.890 226 H ASP 69 H ASP 69 10.019 4.603 -1.907 227 HA ASP 69 HA ASP 69 12.189 4.091 -3.794 228 HB2 ASP 69 1HB ASP 69 11.642 6.176 -1.724 229 HB3 ASP 69 2HB ASP 69 13.312 5.859 -2.185 230 H GLN 70 H GLN 70 11.400 3.719 -0.374 231 HA GLN 70 HA GLN 70 13.851 2.875 0.601 232 HB2 GLN 70 1HB GLN 70 11.067 2.016 1.397 233 HB3 GLN 70 2HB GLN 70 12.514 1.623 2.316 234 HG2 GLN 70 1HG GLN 70 11.267 4.309 1.856 235 HG3 GLN 70 2HG GLN 70 11.577 3.483 3.382 236 HE21 GLN 70 1HE2 GLN 70 14.327 5.901 1.748 237 HE22 GLN 70 2HE2 GLN 70 12.753 5.663 1.078 238 H ARG 71 H ARG 71 11.225 0.879 -0.740 239 HA ARG 71 HA ARG 71 12.759 -1.533 -0.594 240 HB2 ARG 71 1HB ARG 71 10.238 -0.966 -2.164 241 HB3 ARG 71 2HB ARG 71 10.896 -2.554 -1.794 242 HG2 ARG 71 1HG ARG 71 10.231 -2.475 0.396 243 HG3 ARG 71 2HG ARG 71 10.255 -0.711 0.452 244 HD2 ARG 71 1HD ARG 71 8.209 -0.538 -0.683 245 HD3 ARG 71 2HD ARG 71 8.280 -2.210 -1.239 246 HE ARG 71 HE ARG 71 7.278 -2.837 0.709 247 HH11 ARG 71 1HH1 ARG 71 8.715 0.302 1.161 248 HH12 ARG 71 2HH1 ARG 71 8.067 0.513 2.754 249 HH21 ARG 71 1HH2 ARG 71 6.420 -2.571 2.806 250 HH22 ARG 71 2HH2 ARG 71 6.763 -1.122 3.689 251 H GLN 72 H GLN 72 12.629 1.072 -2.769 252 HA GLN 72 HA GLN 72 14.674 0.092 -4.408 253 HB2 GLN 72 1HB GLN 72 11.997 -0.726 -5.176 254 HB3 GLN 72 2HB GLN 72 12.771 0.221 -6.440 255 HG2 GLN 72 1HG GLN 72 14.516 -1.806 -5.287 256 HG3 GLN 72 2HG GLN 72 13.065 -2.469 -6.038 257 HE21 GLN 72 1HE2 GLN 72 16.105 -1.099 -8.268 258 HE22 GLN 72 2HE2 GLN 72 16.147 -1.159 -6.542 Start of MODEL 18 1 H ILE 40 H ILE 40 2.239 -1.698 -1.878 2 HA ILE 40 HA ILE 40 3.180 -0.336 -4.061 3 HB ILE 40 HB ILE 40 5.234 0.067 -2.855 4 HG12 ILE 40 1HG1 ILE 40 5.245 -1.250 -0.506 5 HG13 ILE 40 2HG1 ILE 40 4.492 -2.477 -1.519 6 HG21 ILE 40 1HG2 ILE 40 3.774 0.139 -0.440 7 HG22 ILE 40 2HG2 ILE 40 4.042 1.445 -1.593 8 HG23 ILE 40 3HG2 ILE 40 2.628 0.403 -1.753 9 HD11 ILE 40 1HD1 ILE 40 6.373 -2.644 -2.899 10 HD12 ILE 40 2HD1 ILE 40 7.059 -1.138 -2.290 11 HD13 ILE 40 3HD1 ILE 40 7.010 -2.566 -1.257 12 H ALA 41 H ALA 41 3.737 -3.646 -3.218 13 HA ALA 41 HA ALA 41 5.999 -3.975 -4.984 14 HB1 ALA 41 1HB ALA 41 4.715 -6.445 -4.214 15 HB2 ALA 41 2HB ALA 41 6.335 -5.854 -3.844 16 HB3 ALA 41 3HB ALA 41 4.973 -5.393 -2.822 17 H LEU 42 H LEU 42 2.858 -3.454 -5.596 18 HA LEU 42 HA LEU 42 2.839 -5.225 -7.952 19 HB2 LEU 42 1HB LEU 42 0.433 -5.207 -7.880 20 HB3 LEU 42 2HB LEU 42 1.072 -5.742 -6.328 21 HG LEU 42 HG LEU 42 0.291 -2.881 -6.692 22 HD11 LEU 42 1HD1 LEU 42 -1.602 -4.180 -7.545 23 HD12 LEU 42 2HD1 LEU 42 -1.983 -3.394 -6.014 24 HD13 LEU 42 3HD1 LEU 42 -1.624 -5.120 -6.053 25 HD21 LEU 42 1HD2 LEU 42 0.605 -2.796 -4.493 26 HD22 LEU 42 2HD2 LEU 42 1.299 -4.414 -4.601 27 HD23 LEU 42 3HD2 LEU 42 -0.413 -4.211 -4.226 28 HA PRO 43 HA PRO 43 2.762 -1.690 -10.555 29 HB2 PRO 43 1HB PRO 43 1.294 -2.621 -12.641 30 HB3 PRO 43 2HB PRO 43 2.953 -3.143 -12.325 31 HG2 PRO 43 1HG PRO 43 0.376 -4.509 -11.650 32 HG3 PRO 43 2HG PRO 43 1.870 -5.201 -12.309 33 HD2 PRO 43 1HD PRO 43 1.211 -5.383 -9.689 34 HD3 PRO 43 2HD PRO 43 2.894 -5.275 -10.245 35 H ALA 44 H ALA 44 1.136 -1.044 -8.594 36 HA ALA 44 HA ALA 44 -1.468 -0.389 -9.800 37 HB1 ALA 44 1HB ALA 44 -0.625 -0.587 -6.916 38 HB2 ALA 44 2HB ALA 44 -2.182 0.055 -7.440 39 HB3 ALA 44 3HB ALA 44 -1.759 -1.622 -7.783 40 H PHE 45 H PHE 45 1.517 0.924 -8.881 41 HA PHE 45 HA PHE 45 0.688 3.540 -8.144 42 HB2 PHE 45 1HB PHE 45 3.270 2.257 -8.911 43 HB3 PHE 45 2HB PHE 45 3.172 4.014 -8.953 44 HD1 PHE 45 HD1 PHE 45 1.559 1.652 -6.587 45 HD2 PHE 45 HD2 PHE 45 4.483 4.691 -7.160 46 HE1 PHE 45 HE1 PHE 45 1.952 1.726 -4.159 47 HE2 PHE 45 HE2 PHE 45 4.882 4.769 -4.733 48 HZ PHE 45 HZ PHE 45 3.616 3.286 -3.229 49 H SER 46 H SER 46 0.664 1.922 -11.088 50 HA SER 46 HA SER 46 1.343 3.972 -12.895 51 HB2 SER 46 1HB SER 46 0.203 1.316 -13.027 52 HB3 SER 46 2HB SER 46 -0.619 2.403 -14.145 53 HG SER 46 HG SER 46 2.176 1.931 -13.984 54 H GLN 47 H GLN 47 -1.958 2.724 -12.469 55 HA GLN 47 HA GLN 47 -3.033 5.321 -13.171 56 HB2 GLN 47 1HB GLN 47 -4.021 2.562 -13.064 57 HB3 GLN 47 2HB GLN 47 -5.194 3.755 -12.523 58 HG2 GLN 47 1HG GLN 47 -5.643 3.589 -14.776 59 HG3 GLN 47 2HG GLN 47 -4.589 5.000 -14.698 60 HE21 GLN 47 1HE2 GLN 47 -3.327 1.548 -16.466 61 HE22 GLN 47 2HE2 GLN 47 -4.689 1.559 -15.403 62 H VAL 48 H VAL 48 -2.392 6.547 -11.348 63 HA VAL 48 HA VAL 48 -3.898 5.932 -8.888 64 HB VAL 48 HB VAL 48 -1.397 5.871 -8.666 65 HG11 VAL 48 1HG1 VAL 48 -1.456 8.860 -8.829 66 HG12 VAL 48 2HG1 VAL 48 -0.075 7.764 -8.903 67 HG13 VAL 48 3HG1 VAL 48 -1.180 7.887 -10.273 68 HG21 VAL 48 1HG2 VAL 48 -2.095 6.175 -6.565 69 HG22 VAL 48 2HG2 VAL 48 -1.643 7.866 -6.784 70 HG23 VAL 48 3HG2 VAL 48 -3.310 7.358 -7.049 71 H ASP 49 H ASP 49 -3.064 8.335 -11.271 72 HA ASP 49 HA ASP 49 -3.963 10.361 -11.785 73 HB2 ASP 49 1HB ASP 49 -6.146 9.620 -11.835 74 HB3 ASP 49 2HB ASP 49 -6.121 9.102 -10.152 75 HA PRO 50 HA PRO 50 -2.198 12.866 -8.590 76 HB2 PRO 50 1HB PRO 50 -2.516 15.259 -9.832 77 HB3 PRO 50 2HB PRO 50 -1.269 14.096 -10.295 78 HG2 PRO 50 1HG PRO 50 -3.936 14.614 -11.551 79 HG3 PRO 50 2HG PRO 50 -2.366 14.345 -12.330 80 HD2 PRO 50 1HD PRO 50 -4.237 12.400 -12.115 81 HD3 PRO 50 2HD PRO 50 -2.496 12.057 -12.087 82 H GLU 51 H GLU 51 -5.363 13.519 -9.997 83 HA GLU 51 HA GLU 51 -6.243 15.479 -8.206 84 HB2 GLU 51 1HB GLU 51 -7.797 13.373 -9.715 85 HB3 GLU 51 2HB GLU 51 -8.543 14.700 -8.836 86 HG2 GLU 51 1HG GLU 51 -7.937 16.253 -10.375 87 HG3 GLU 51 2HG GLU 51 -6.474 15.386 -10.839 88 H VAL 52 H VAL 52 -6.389 11.950 -8.024 89 HA VAL 52 HA VAL 52 -7.778 11.982 -5.495 90 HB VAL 52 HB VAL 52 -7.566 10.111 -7.470 91 HG11 VAL 52 1HG1 VAL 52 -5.242 9.610 -6.723 92 HG12 VAL 52 2HG1 VAL 52 -5.905 9.070 -5.179 93 HG13 VAL 52 3HG1 VAL 52 -6.328 8.223 -6.667 94 HG21 VAL 52 1HG2 VAL 52 -8.470 10.053 -4.635 95 HG22 VAL 52 2HG2 VAL 52 -9.409 9.921 -6.122 96 HG23 VAL 52 3HG2 VAL 52 -8.465 8.545 -5.550 97 H PHE 53 H PHE 53 -4.484 11.751 -6.620 98 HA PHE 53 HA PHE 53 -3.257 10.671 -4.358 99 HB2 PHE 53 1HB PHE 53 -2.338 11.404 -6.753 100 HB3 PHE 53 2HB PHE 53 -1.843 12.830 -5.846 101 HD1 PHE 53 HD1 PHE 53 -0.773 12.116 -3.437 102 HD2 PHE 53 HD2 PHE 53 -0.720 9.816 -7.018 103 HE1 PHE 53 HE1 PHE 53 1.217 10.914 -2.632 104 HE2 PHE 53 HE2 PHE 53 1.269 8.610 -6.218 105 HZ PHE 53 HZ PHE 53 2.240 9.157 -4.022 106 H ALA 54 H ALA 54 -3.724 14.099 -5.214 107 HA ALA 54 HA ALA 54 -2.697 15.102 -2.771 108 HB1 ALA 54 1HB ALA 54 -3.713 17.240 -3.475 109 HB2 ALA 54 2HB ALA 54 -2.747 16.489 -4.747 110 HB3 ALA 54 3HB ALA 54 -4.508 16.397 -4.806 111 H ALA 55 H ALA 55 -5.702 13.710 -3.623 112 HA ALA 55 HA ALA 55 -7.416 15.019 -1.809 113 HB1 ALA 55 1HB ALA 55 -7.875 12.153 -2.428 114 HB2 ALA 55 2HB ALA 55 -9.000 13.511 -2.444 115 HB3 ALA 55 3HB ALA 55 -7.861 13.294 -3.772 116 H LEU 56 H LEU 56 -5.304 12.211 -1.475 117 HA LEU 56 HA LEU 56 -6.190 11.633 1.202 118 HB2 LEU 56 1HB LEU 56 -4.064 10.564 -0.608 119 HB3 LEU 56 2HB LEU 56 -4.051 10.156 1.106 120 HG LEU 56 HG LEU 56 -6.375 9.605 -0.734 121 HD11 LEU 56 1HD1 LEU 56 -5.057 8.030 -1.617 122 HD12 LEU 56 2HD1 LEU 56 -5.295 7.183 -0.089 123 HD13 LEU 56 3HD1 LEU 56 -3.857 8.175 -0.333 124 HD21 LEU 56 1HD2 LEU 56 -5.855 8.157 1.807 125 HD22 LEU 56 2HD2 LEU 56 -7.383 8.550 1.019 126 HD23 LEU 56 3HD2 LEU 56 -6.500 9.796 1.902 127 HA PRO 57 HA PRO 57 -3.464 14.155 3.537 128 HB2 PRO 57 1HB PRO 57 -2.771 12.513 5.586 129 HB3 PRO 57 2HB PRO 57 -4.381 13.226 5.428 130 HG2 PRO 57 1HG PRO 57 -3.444 10.480 4.692 131 HG3 PRO 57 2HG PRO 57 -4.941 10.970 5.506 132 HD2 PRO 57 1HD PRO 57 -4.850 10.356 2.870 133 HD3 PRO 57 2HD PRO 57 -5.968 11.567 3.530 134 H ALA 58 H ALA 58 -1.325 14.679 3.754 135 HA ALA 58 HA ALA 58 0.587 13.550 2.127 136 HB1 ALA 58 1HB ALA 58 1.077 15.060 4.692 137 HB2 ALA 58 2HB ALA 58 2.239 14.824 3.385 138 HB3 ALA 58 3HB ALA 58 0.784 15.782 3.109 139 H GLU 59 H GLU 59 -0.303 12.670 5.395 140 HA GLU 59 HA GLU 59 1.931 11.120 6.072 141 HB2 GLU 59 1HB GLU 59 -0.959 10.949 6.921 142 HB3 GLU 59 2HB GLU 59 0.293 9.919 7.601 143 HG2 GLU 59 1HG GLU 59 0.497 12.911 7.635 144 HG3 GLU 59 2HG GLU 59 -0.333 12.006 8.900 145 H LEU 60 H LEU 60 -0.982 10.338 4.253 146 HA LEU 60 HA LEU 60 -0.200 7.555 3.979 147 HB2 LEU 60 1HB LEU 60 -2.517 9.100 2.825 148 HB3 LEU 60 2HB LEU 60 -2.267 7.366 2.636 149 HG LEU 60 HG LEU 60 -2.657 8.716 5.302 150 HD11 LEU 60 1HD1 LEU 60 -4.849 7.072 4.387 151 HD12 LEU 60 2HD1 LEU 60 -4.568 8.437 3.307 152 HD13 LEU 60 3HD1 LEU 60 -4.861 8.717 5.023 153 HD21 LEU 60 1HD2 LEU 60 -2.586 6.656 6.238 154 HD22 LEU 60 2HD2 LEU 60 -1.567 6.316 4.839 155 HD23 LEU 60 3HD2 LEU 60 -3.273 5.865 4.820 156 H GLN 61 H GLN 61 -0.427 10.464 1.992 157 HA GLN 61 HA GLN 61 0.221 9.244 -0.471 158 HB2 GLN 61 1HB GLN 61 -0.238 11.292 -1.224 159 HB3 GLN 61 2HB GLN 61 -0.396 11.838 0.441 160 HG2 GLN 61 1HG GLN 61 1.888 12.508 0.519 161 HG3 GLN 61 2HG GLN 61 2.218 11.754 -1.041 162 HE21 GLN 61 1HE2 GLN 61 -0.257 14.994 -1.244 163 HE22 GLN 61 2HE2 GLN 61 -0.564 13.710 -0.130 164 H ARG 62 H ARG 62 2.151 10.370 2.200 165 HA ARG 62 HA ARG 62 4.632 10.294 0.730 166 HB2 ARG 62 1HB ARG 62 5.677 10.996 2.726 167 HB3 ARG 62 2HB ARG 62 4.122 11.816 2.707 168 HG2 ARG 62 1HG ARG 62 3.275 9.914 4.166 169 HG3 ARG 62 2HG ARG 62 4.972 9.475 4.376 170 HD2 ARG 62 1HD ARG 62 5.346 11.882 5.099 171 HD3 ARG 62 2HD ARG 62 3.590 12.020 5.183 172 HE ARG 62 HE ARG 62 3.638 10.848 7.141 173 HH11 ARG 62 1HH1 ARG 62 6.633 10.325 5.445 174 HH12 ARG 62 2HH1 ARG 62 7.368 9.447 6.746 175 HH21 ARG 62 1HH2 ARG 62 4.594 9.694 8.860 176 HH22 ARG 62 2HH2 ARG 62 6.206 9.088 8.688 177 H GLU 63 H GLU 63 2.726 8.120 2.632 178 HA GLU 63 HA GLU 63 4.799 6.281 3.287 179 HB2 GLU 63 1HB GLU 63 2.802 6.252 4.605 180 HB3 GLU 63 2HB GLU 63 1.796 6.011 3.184 181 HG2 GLU 63 1HG GLU 63 2.090 3.801 3.202 182 HG3 GLU 63 2HG GLU 63 3.813 3.937 3.550 183 H LEU 64 H LEU 64 2.726 6.750 0.526 184 HA LEU 64 HA LEU 64 3.383 4.186 -0.646 185 HB2 LEU 64 1HB LEU 64 1.858 4.688 -2.312 186 HB3 LEU 64 2HB LEU 64 1.183 5.490 -0.895 187 HG LEU 64 HG LEU 64 2.585 7.530 -1.937 188 HD11 LEU 64 1HD1 LEU 64 2.319 5.551 -4.072 189 HD12 LEU 64 2HD1 LEU 64 3.375 6.958 -3.949 190 HD13 LEU 64 3HD1 LEU 64 1.709 7.153 -4.492 191 HD21 LEU 64 1HD2 LEU 64 -0.016 6.972 -1.490 192 HD22 LEU 64 2HD2 LEU 64 -0.019 7.112 -3.248 193 HD23 LEU 64 3HD2 LEU 64 0.555 8.454 -2.257 194 H LYS 65 H LYS 65 4.394 7.523 -0.909 195 HA LYS 65 HA LYS 65 5.980 7.075 -3.277 196 HB2 LYS 65 1HB LYS 65 5.912 9.429 -1.379 197 HB3 LYS 65 2HB LYS 65 6.735 9.395 -2.933 198 HG2 LYS 65 1HG LYS 65 4.756 9.437 -4.131 199 HG3 LYS 65 2HG LYS 65 3.803 8.842 -2.770 200 HD2 LYS 65 1HD LYS 65 3.204 11.018 -2.614 201 HD3 LYS 65 2HD LYS 65 4.718 11.138 -1.715 202 HE2 LYS 65 1HE LYS 65 5.863 12.041 -3.547 203 HE3 LYS 65 2HE LYS 65 4.631 11.513 -4.691 204 HZ1 LYS 65 1HZ LYS 65 4.800 13.945 -3.228 205 HZ2 LYS 65 2HZ LYS 65 3.326 13.171 -2.933 206 HZ3 LYS 65 3HZ LYS 65 3.783 13.541 -4.519 207 H ALA 66 H ALA 66 6.567 7.488 0.189 208 HA ALA 66 HA ALA 66 9.401 7.381 0.008 209 HB1 ALA 66 1HB ALA 66 7.782 6.648 2.433 210 HB2 ALA 66 2HB ALA 66 9.412 7.321 2.366 211 HB3 ALA 66 3HB ALA 66 8.027 8.318 1.919 212 H ALA 67 H ALA 67 6.902 4.959 0.652 213 HA ALA 67 HA ALA 67 8.491 2.804 1.362 214 HB1 ALA 67 1HB ALA 67 6.625 1.418 0.291 215 HB2 ALA 67 2HB ALA 67 6.183 2.517 1.599 216 HB3 ALA 67 3HB ALA 67 5.863 2.965 -0.077 217 H TYR 68 H TYR 68 7.794 4.117 -1.823 218 HA TYR 68 HA TYR 68 8.928 1.957 -3.290 219 HB2 TYR 68 1HB TYR 68 7.756 4.566 -3.876 220 HB3 TYR 68 2HB TYR 68 9.102 4.173 -4.939 221 HD1 TYR 68 HD1 TYR 68 6.460 2.012 -3.426 222 HD2 TYR 68 HD2 TYR 68 8.208 3.555 -6.985 223 HE1 TYR 68 HE1 TYR 68 4.975 0.583 -4.768 224 HE2 TYR 68 HE2 TYR 68 6.727 2.131 -8.337 225 HH TYR 68 HH TYR 68 5.291 -0.418 -7.423 226 H ASP 69 H ASP 69 10.213 4.746 -1.706 227 HA ASP 69 HA ASP 69 12.755 4.608 -3.108 228 HB2 ASP 69 1HB ASP 69 11.466 6.715 -2.084 229 HB3 ASP 69 2HB ASP 69 12.429 6.285 -0.672 230 H GLN 70 H GLN 70 11.401 3.822 0.047 231 HA GLN 70 HA GLN 70 13.722 3.284 1.462 232 HB2 GLN 70 1HB GLN 70 11.013 1.960 1.607 233 HB3 GLN 70 2HB GLN 70 12.298 1.672 2.772 234 HG2 GLN 70 1HG GLN 70 10.761 4.194 2.271 235 HG3 GLN 70 2HG GLN 70 10.908 3.269 3.764 236 HE21 GLN 70 1HE2 GLN 70 13.545 6.164 2.842 237 HE22 GLN 70 2HE2 GLN 70 12.207 5.755 1.829 238 H ARG 71 H ARG 71 11.781 1.033 -0.499 239 HA ARG 71 HA ARG 71 13.511 -1.176 -0.149 240 HB2 ARG 71 1HB ARG 71 11.583 -0.646 -2.417 241 HB3 ARG 71 2HB ARG 71 12.267 -2.206 -1.977 242 HG2 ARG 71 1HG ARG 71 10.402 -0.546 -0.293 243 HG3 ARG 71 2HG ARG 71 9.984 -2.008 -1.189 244 HD2 ARG 71 1HD ARG 71 11.945 -1.813 1.095 245 HD3 ARG 71 2HD ARG 71 10.324 -2.500 1.172 246 HE ARG 71 HE ARG 71 11.980 -3.748 -0.805 247 HH11 ARG 71 1HH1 ARG 71 11.139 -3.691 2.572 248 HH12 ARG 71 2HH1 ARG 71 11.617 -5.332 2.853 249 HH21 ARG 71 1HH2 ARG 71 12.613 -5.911 -0.448 250 HH22 ARG 71 2HH2 ARG 71 12.456 -6.594 1.135 251 H GLN 72 H GLN 72 13.694 1.616 -2.123 252 HA GLN 72 HA GLN 72 15.200 2.338 -3.666 253 HB2 GLN 72 1HB GLN 72 16.665 0.381 -2.037 254 HB3 GLN 72 2HB GLN 72 17.352 0.643 -3.635 255 HG2 GLN 72 1HG GLN 72 17.455 3.046 -3.192 256 HG3 GLN 72 2HG GLN 72 16.783 2.773 -1.585 257 HE21 GLN 72 1HE2 GLN 72 20.053 2.721 -0.425 258 HE22 GLN 72 2HE2 GLN 72 18.516 3.509 -0.445 Start of MODEL 19 1 H ILE 40 H ILE 40 3.845 -1.453 -0.482 2 HA ILE 40 HA ILE 40 3.306 -0.419 -2.915 3 HB ILE 40 HB ILE 40 5.651 -0.403 -3.429 4 HG12 ILE 40 1HG1 ILE 40 6.044 -2.823 -2.949 5 HG13 ILE 40 2HG1 ILE 40 7.285 -1.765 -2.285 6 HG21 ILE 40 1HG2 ILE 40 4.629 0.270 -0.816 7 HG22 ILE 40 2HG2 ILE 40 6.355 -0.082 -0.755 8 HG23 ILE 40 3HG2 ILE 40 5.747 1.160 -1.850 9 HD11 ILE 40 1HD1 ILE 40 6.883 -3.281 -0.583 10 HD12 ILE 40 2HD1 ILE 40 5.917 -1.882 -0.114 11 HD13 ILE 40 3HD1 ILE 40 5.142 -3.280 -0.858 12 H ALA 41 H ALA 41 3.822 -3.773 -2.198 13 HA ALA 41 HA ALA 41 4.390 -4.687 -4.814 14 HB1 ALA 41 1HB ALA 41 3.942 -6.887 -3.979 15 HB2 ALA 41 2HB ALA 41 4.792 -5.981 -2.727 16 HB3 ALA 41 3HB ALA 41 3.052 -6.236 -2.603 17 H LEU 42 H LEU 42 1.565 -3.432 -3.450 18 HA LEU 42 HA LEU 42 -0.393 -4.945 -4.830 19 HB2 LEU 42 1HB LEU 42 -1.832 -2.903 -4.389 20 HB3 LEU 42 2HB LEU 42 -1.157 -3.729 -2.986 21 HG LEU 42 HG LEU 42 0.480 -1.505 -3.971 22 HD11 LEU 42 1HD1 LEU 42 -2.094 -0.916 -4.220 23 HD12 LEU 42 2HD1 LEU 42 -0.919 0.251 -3.616 24 HD13 LEU 42 3HD1 LEU 42 -1.936 -0.641 -2.485 25 HD21 LEU 42 1HD2 LEU 42 0.993 -1.271 -1.764 26 HD22 LEU 42 2HD2 LEU 42 0.485 -2.960 -1.756 27 HD23 LEU 42 3HD2 LEU 42 -0.630 -1.701 -1.224 28 HA PRO 43 HA PRO 43 -0.284 -3.334 -8.911 29 HB2 PRO 43 1HB PRO 43 -2.919 -3.316 -9.562 30 HB3 PRO 43 2HB PRO 43 -1.976 -4.803 -9.417 31 HG2 PRO 43 1HG PRO 43 -3.839 -3.542 -7.442 32 HG3 PRO 43 2HG PRO 43 -3.673 -5.250 -7.892 33 HD2 PRO 43 1HD PRO 43 -2.581 -4.224 -5.636 34 HD3 PRO 43 2HD PRO 43 -1.832 -5.557 -6.539 35 H ALA 44 H ALA 44 0.234 -1.236 -7.412 36 HA ALA 44 HA ALA 44 -1.662 0.840 -8.299 37 HB1 ALA 44 1HB ALA 44 -1.161 2.133 -6.344 38 HB2 ALA 44 2HB ALA 44 -1.628 0.510 -5.834 39 HB3 ALA 44 3HB ALA 44 0.072 0.977 -5.839 40 H PHE 45 H PHE 45 -0.155 3.066 -7.709 41 HA PHE 45 HA PHE 45 1.431 4.439 -8.587 42 HB2 PHE 45 1HB PHE 45 3.060 1.891 -8.684 43 HB3 PHE 45 2HB PHE 45 3.706 3.516 -8.887 44 HD1 PHE 45 HD1 PHE 45 4.378 4.760 -7.041 45 HD2 PHE 45 HD2 PHE 45 1.910 1.338 -6.479 46 HE1 PHE 45 HE1 PHE 45 4.687 4.941 -4.607 47 HE2 PHE 45 HE2 PHE 45 2.214 1.515 -4.044 48 HZ PHE 45 HZ PHE 45 3.603 3.319 -3.105 49 H SER 46 H SER 46 -0.503 3.256 -10.341 50 HA SER 46 HA SER 46 0.869 3.716 -12.861 51 HB2 SER 46 1HB SER 46 0.319 1.083 -11.993 52 HB3 SER 46 2HB SER 46 -0.861 1.451 -13.251 53 HG SER 46 HG SER 46 1.426 0.619 -13.774 54 H GLN 47 H GLN 47 -2.167 2.965 -11.207 55 HA GLN 47 HA GLN 47 -3.562 4.684 -13.153 56 HB2 GLN 47 1HB GLN 47 -4.207 2.244 -13.154 57 HB3 GLN 47 2HB GLN 47 -4.815 2.476 -11.520 58 HG2 GLN 47 1HG GLN 47 -6.744 3.179 -12.328 59 HG3 GLN 47 2HG GLN 47 -5.926 4.504 -13.154 60 HE21 GLN 47 1HE2 GLN 47 -5.608 2.613 -16.225 61 HE22 GLN 47 2HE2 GLN 47 -4.632 3.559 -15.159 62 H VAL 48 H VAL 48 -2.343 5.973 -11.139 63 HA VAL 48 HA VAL 48 -4.537 6.616 -9.276 64 HB VAL 48 HB VAL 48 -2.174 7.611 -8.154 65 HG11 VAL 48 1HG1 VAL 48 -3.187 5.017 -7.176 66 HG12 VAL 48 2HG1 VAL 48 -2.931 6.536 -6.315 67 HG13 VAL 48 3HG1 VAL 48 -4.372 6.317 -7.309 68 HG21 VAL 48 1HG2 VAL 48 -1.779 4.730 -8.945 69 HG22 VAL 48 2HG2 VAL 48 -0.973 6.090 -9.728 70 HG23 VAL 48 3HG2 VAL 48 -0.673 5.749 -8.024 71 H ASP 49 H ASP 49 -5.389 8.219 -10.629 72 HA ASP 49 HA ASP 49 -4.055 10.227 -11.959 73 HB2 ASP 49 1HB ASP 49 -6.772 9.816 -10.948 74 HB3 ASP 49 2HB ASP 49 -6.317 11.515 -11.045 75 HA PRO 50 HA PRO 50 -2.361 13.015 -9.029 76 HB2 PRO 50 1HB PRO 50 -2.882 15.433 -10.150 77 HB3 PRO 50 2HB PRO 50 -1.679 14.313 -10.799 78 HG2 PRO 50 1HG PRO 50 -4.493 14.798 -11.697 79 HG3 PRO 50 2HG PRO 50 -3.028 14.589 -12.673 80 HD2 PRO 50 1HD PRO 50 -4.816 12.593 -12.284 81 HD3 PRO 50 2HD PRO 50 -3.077 12.293 -12.484 82 H GLU 51 H GLU 51 -5.600 13.999 -10.133 83 HA GLU 51 HA GLU 51 -6.225 15.694 -8.003 84 HB2 GLU 51 1HB GLU 51 -7.811 14.153 -10.002 85 HB3 GLU 51 2HB GLU 51 -8.662 14.829 -8.620 86 HG2 GLU 51 1HG GLU 51 -6.845 16.564 -10.224 87 HG3 GLU 51 2HG GLU 51 -8.457 16.184 -10.828 88 H VAL 52 H VAL 52 -5.960 12.283 -8.116 89 HA VAL 52 HA VAL 52 -7.599 11.855 -5.751 90 HB VAL 52 HB VAL 52 -5.867 9.709 -6.888 91 HG11 VAL 52 1HG1 VAL 52 -7.134 9.016 -5.046 92 HG12 VAL 52 2HG1 VAL 52 -8.568 9.888 -5.591 93 HG13 VAL 52 3HG1 VAL 52 -8.041 8.435 -6.442 94 HG21 VAL 52 1HG2 VAL 52 -7.662 9.221 -8.562 95 HG22 VAL 52 2HG2 VAL 52 -8.338 10.812 -8.216 96 HG23 VAL 52 3HG2 VAL 52 -6.719 10.672 -8.901 97 H PHE 53 H PHE 53 -4.194 11.726 -6.706 98 HA PHE 53 HA PHE 53 -3.088 10.719 -4.374 99 HB2 PHE 53 1HB PHE 53 -2.062 11.566 -6.718 100 HB3 PHE 53 2HB PHE 53 -1.603 12.921 -5.692 101 HD1 PHE 53 HD1 PHE 53 -0.615 9.798 -6.892 102 HD2 PHE 53 HD2 PHE 53 -0.512 12.212 -3.388 103 HE1 PHE 53 HE1 PHE 53 1.313 8.511 -6.066 104 HE2 PHE 53 HE2 PHE 53 1.416 10.930 -2.557 105 HZ PHE 53 HZ PHE 53 2.332 9.078 -3.897 106 H ALA 54 H ALA 54 -3.663 14.128 -5.226 107 HA ALA 54 HA ALA 54 -2.783 15.166 -2.742 108 HB1 ALA 54 1HB ALA 54 -2.798 16.624 -4.614 109 HB2 ALA 54 2HB ALA 54 -4.511 16.331 -4.913 110 HB3 ALA 54 3HB ALA 54 -4.008 17.234 -3.485 111 H ALA 55 H ALA 55 -5.682 13.630 -3.714 112 HA ALA 55 HA ALA 55 -7.517 14.827 -1.938 113 HB1 ALA 55 1HB ALA 55 -7.932 13.242 -3.939 114 HB2 ALA 55 2HB ALA 55 -7.716 11.954 -2.753 115 HB3 ALA 55 3HB ALA 55 -8.997 13.147 -2.536 116 H LEU 56 H LEU 56 -5.298 12.102 -1.588 117 HA LEU 56 HA LEU 56 -6.239 11.453 1.056 118 HB2 LEU 56 1HB LEU 56 -4.080 10.459 -0.745 119 HB3 LEU 56 2HB LEU 56 -4.017 10.065 0.971 120 HG LEU 56 HG LEU 56 -6.584 9.496 -0.355 121 HD11 LEU 56 1HD1 LEU 56 -4.578 8.905 -1.957 122 HD12 LEU 56 2HD1 LEU 56 -5.933 7.799 -1.735 123 HD13 LEU 56 3HD1 LEU 56 -4.420 7.524 -0.871 124 HD21 LEU 56 1HD2 LEU 56 -6.112 7.311 0.915 125 HD22 LEU 56 2HD2 LEU 56 -6.418 8.773 1.853 126 HD23 LEU 56 3HD2 LEU 56 -4.766 8.192 1.640 127 HA PRO 57 HA PRO 57 -3.639 14.007 3.498 128 HB2 PRO 57 1HB PRO 57 -2.923 12.346 5.523 129 HB3 PRO 57 2HB PRO 57 -4.554 13.004 5.352 130 HG2 PRO 57 1HG PRO 57 -3.508 10.310 4.574 131 HG3 PRO 57 2HG PRO 57 -5.036 10.729 5.371 132 HD2 PRO 57 1HD PRO 57 -4.878 10.177 2.725 133 HD3 PRO 57 2HD PRO 57 -6.049 11.333 3.391 134 H ALA 58 H ALA 58 -1.543 14.636 3.638 135 HA ALA 58 HA ALA 58 0.432 13.525 2.071 136 HB1 ALA 58 1HB ALA 58 1.719 14.813 4.246 137 HB2 ALA 58 2HB ALA 58 1.413 15.435 2.624 138 HB3 ALA 58 3HB ALA 58 0.224 15.684 3.903 139 H GLU 59 H GLU 59 -0.370 12.830 5.421 140 HA GLU 59 HA GLU 59 1.909 11.412 6.169 141 HB2 GLU 59 1HB GLU 59 0.131 12.086 7.736 142 HB3 GLU 59 2HB GLU 59 -0.950 10.905 7.010 143 HG2 GLU 59 1HG GLU 59 0.013 10.123 9.120 144 HG3 GLU 59 2HG GLU 59 0.454 9.095 7.758 145 H LEU 60 H LEU 60 -0.952 10.370 4.394 146 HA LEU 60 HA LEU 60 -0.012 7.628 4.263 147 HB2 LEU 60 1HB LEU 60 -2.410 8.994 3.054 148 HB3 LEU 60 2HB LEU 60 -2.058 7.274 2.897 149 HG LEU 60 HG LEU 60 -2.549 8.664 5.528 150 HD11 LEU 60 1HD1 LEU 60 -4.772 8.049 5.454 151 HD12 LEU 60 2HD1 LEU 60 -4.507 6.842 4.197 152 HD13 LEU 60 3HD1 LEU 60 -4.477 8.558 3.791 153 HD21 LEU 60 1HD2 LEU 60 -1.271 6.336 5.127 154 HD22 LEU 60 2HD2 LEU 60 -2.938 5.761 5.157 155 HD23 LEU 60 3HD2 LEU 60 -2.289 6.657 6.532 156 H GLN 61 H GLN 61 -0.396 10.409 2.121 157 HA GLN 61 HA GLN 61 0.300 9.128 -0.282 158 HB2 GLN 61 1HB GLN 61 -0.010 11.160 -1.182 159 HB3 GLN 61 2HB GLN 61 -0.498 11.659 0.433 160 HG2 GLN 61 1HG GLN 61 1.684 12.497 0.910 161 HG3 GLN 61 2HG GLN 61 2.327 11.817 -0.584 162 HE21 GLN 61 1HE2 GLN 61 -0.346 14.842 -1.171 163 HE22 GLN 61 2HE2 GLN 61 -0.731 13.497 -0.158 164 H ARG 62 H ARG 62 2.223 10.403 2.333 165 HA ARG 62 HA ARG 62 4.700 10.336 0.872 166 HB2 ARG 62 1HB ARG 62 5.745 10.938 2.959 167 HB3 ARG 62 2HB ARG 62 4.286 11.899 2.761 168 HG2 ARG 62 1HG ARG 62 3.597 11.229 4.751 169 HG3 ARG 62 2HG ARG 62 3.553 9.565 4.164 170 HD2 ARG 62 1HD ARG 62 5.494 9.018 5.179 171 HD3 ARG 62 2HD ARG 62 6.220 10.595 4.867 172 HE ARG 62 HE ARG 62 4.750 9.788 7.213 173 HH11 ARG 62 1HH1 ARG 62 5.887 12.459 5.292 174 HH12 ARG 62 2HH1 ARG 62 5.826 13.594 6.599 175 HH21 ARG 62 1HH2 ARG 62 4.665 11.273 8.942 176 HH22 ARG 62 2HH2 ARG 62 5.132 12.918 8.675 177 H GLU 63 H GLU 63 2.835 8.123 2.763 178 HA GLU 63 HA GLU 63 4.961 6.328 3.403 179 HB2 GLU 63 1HB GLU 63 3.006 6.272 4.777 180 HB3 GLU 63 2HB GLU 63 1.960 6.020 3.387 181 HG2 GLU 63 1HG GLU 63 2.488 3.803 3.212 182 HG3 GLU 63 2HG GLU 63 4.068 4.006 3.967 183 H LEU 64 H LEU 64 2.814 6.751 0.693 184 HA LEU 64 HA LEU 64 3.464 4.186 -0.477 185 HB2 LEU 64 1HB LEU 64 1.883 4.652 -2.088 186 HB3 LEU 64 2HB LEU 64 1.258 5.515 -0.684 187 HG LEU 64 HG LEU 64 2.667 7.491 -1.848 188 HD11 LEU 64 1HD1 LEU 64 1.761 7.122 -4.347 189 HD12 LEU 64 2HD1 LEU 64 2.168 5.458 -3.927 190 HD13 LEU 64 3HD1 LEU 64 3.400 6.717 -3.836 191 HD21 LEU 64 1HD2 LEU 64 0.646 8.445 -2.120 192 HD22 LEU 64 2HD2 LEU 64 0.072 7.002 -1.284 193 HD23 LEU 64 3HD2 LEU 64 0.008 7.085 -3.045 194 H LYS 65 H LYS 65 4.494 7.508 -0.738 195 HA LYS 65 HA LYS 65 6.010 7.073 -3.157 196 HB2 LYS 65 1HB LYS 65 6.017 9.412 -1.241 197 HB3 LYS 65 2HB LYS 65 6.782 9.383 -2.824 198 HG2 LYS 65 1HG LYS 65 4.762 9.453 -3.947 199 HG3 LYS 65 2HG LYS 65 3.854 8.846 -2.560 200 HD2 LYS 65 1HD LYS 65 3.333 10.955 -2.075 201 HD3 LYS 65 2HD LYS 65 5.035 11.226 -1.690 202 HE2 LYS 65 1HE LYS 65 5.458 11.831 -4.028 203 HE3 LYS 65 2HE LYS 65 3.755 11.570 -4.401 204 HZ1 LYS 65 1HZ LYS 65 4.950 13.680 -2.705 205 HZ2 LYS 65 2HZ LYS 65 3.302 13.307 -2.640 206 HZ3 LYS 65 3HZ LYS 65 3.986 13.863 -4.084 207 H ALA 66 H ALA 66 6.668 7.395 0.299 208 HA ALA 66 HA ALA 66 9.502 7.293 0.049 209 HB1 ALA 66 1HB ALA 66 8.557 8.292 2.004 210 HB2 ALA 66 2HB ALA 66 7.684 6.811 2.403 211 HB3 ALA 66 3HB ALA 66 9.444 6.852 2.504 212 H ALA 67 H ALA 67 7.006 4.878 0.737 213 HA ALA 67 HA ALA 67 8.591 2.705 1.378 214 HB1 ALA 67 1HB ALA 67 6.025 2.690 -0.208 215 HB2 ALA 67 2HB ALA 67 6.738 1.304 0.618 216 HB3 ALA 67 3HB ALA 67 6.158 2.683 1.551 217 H TYR 68 H TYR 68 7.849 4.066 -1.776 218 HA TYR 68 HA TYR 68 8.932 1.919 -3.297 219 HB2 TYR 68 1HB TYR 68 7.757 4.527 -3.814 220 HB3 TYR 68 2HB TYR 68 9.122 4.206 -4.878 221 HD1 TYR 68 HD1 TYR 68 6.348 2.106 -3.496 222 HD2 TYR 68 HD2 TYR 68 8.423 3.480 -6.947 223 HE1 TYR 68 HE1 TYR 68 4.907 0.705 -4.912 224 HE2 TYR 68 HE2 TYR 68 6.986 2.084 -8.374 225 HH TYR 68 HH TYR 68 5.411 -0.364 -7.561 226 H ASP 69 H ASP 69 10.279 4.702 -1.727 227 HA ASP 69 HA ASP 69 12.805 4.506 -3.148 228 HB2 ASP 69 1HB ASP 69 11.624 6.664 -2.230 229 HB3 ASP 69 2HB ASP 69 12.408 6.212 -0.719 230 H GLN 70 H GLN 70 11.427 3.649 -0.043 231 HA GLN 70 HA GLN 70 13.676 3.160 1.469 232 HB2 GLN 70 1HB GLN 70 11.053 1.673 1.361 233 HB3 GLN 70 2HB GLN 70 12.288 1.346 2.569 234 HG2 GLN 70 1HG GLN 70 10.655 3.828 2.189 235 HG3 GLN 70 2HG GLN 70 10.773 2.790 3.609 236 HE21 GLN 70 1HE2 GLN 70 13.344 5.843 3.031 237 HE22 GLN 70 2HE2 GLN 70 12.108 5.440 1.893 238 H ARG 71 H ARG 71 12.018 0.842 -0.671 239 HA ARG 71 HA ARG 71 13.786 -1.286 -0.334 240 HB2 ARG 71 1HB ARG 71 12.825 -2.236 -2.302 241 HB3 ARG 71 2HB ARG 71 11.546 -1.362 -1.470 242 HG2 ARG 71 1HG ARG 71 12.632 0.505 -3.210 243 HG3 ARG 71 2HG ARG 71 12.602 -1.000 -4.131 244 HD2 ARG 71 1HD ARG 71 10.178 -1.185 -3.148 245 HD3 ARG 71 2HD ARG 71 10.347 0.559 -2.956 246 HE ARG 71 HE ARG 71 11.076 0.175 -5.520 247 HH11 ARG 71 1HH1 ARG 71 8.316 -0.863 -3.670 248 HH12 ARG 71 2HH1 ARG 71 7.244 -0.873 -5.030 249 HH21 ARG 71 1HH2 ARG 71 9.674 0.167 -7.319 250 HH22 ARG 71 2HH2 ARG 71 8.018 -0.288 -7.106 251 H GLN 72 H GLN 72 14.144 1.655 -2.091 252 HA GLN 72 HA GLN 72 16.300 0.680 -3.757 253 HB2 GLN 72 1HB GLN 72 14.522 2.802 -3.928 254 HB3 GLN 72 2HB GLN 72 16.056 3.576 -3.553 255 HG2 GLN 72 1HG GLN 72 16.701 3.365 -5.653 256 HG3 GLN 72 2HG GLN 72 16.507 1.616 -5.559 257 HE21 GLN 72 1HE2 GLN 72 13.529 1.515 -7.353 258 HE22 GLN 72 2HE2 GLN 72 14.671 0.665 -6.374 Start of MODEL 20 1 H ILE 40 H ILE 40 4.755 -3.050 -0.241 2 HA ILE 40 HA ILE 40 2.720 -1.085 0.476 3 HB ILE 40 HB ILE 40 3.900 0.224 -1.603 4 HG12 ILE 40 1HG1 ILE 40 6.184 -0.619 0.179 5 HG13 ILE 40 2HG1 ILE 40 5.837 -1.420 -1.350 6 HG21 ILE 40 1HG2 ILE 40 4.707 0.766 1.236 7 HG22 ILE 40 2HG2 ILE 40 4.373 1.916 -0.057 8 HG23 ILE 40 3HG2 ILE 40 3.052 1.009 0.679 9 HD11 ILE 40 1HD1 ILE 40 6.118 1.529 -1.368 10 HD12 ILE 40 2HD1 ILE 40 7.573 0.554 -1.164 11 HD13 ILE 40 3HD1 ILE 40 6.559 0.338 -2.591 12 H ALA 41 H ALA 41 4.405 -1.748 -2.577 13 HA ALA 41 HA ALA 41 3.605 -2.327 -4.635 14 HB1 ALA 41 1HB ALA 41 3.545 -4.485 -3.319 15 HB2 ALA 41 2HB ALA 41 1.810 -4.221 -3.140 16 HB3 ALA 41 3HB ALA 41 2.511 -4.418 -4.746 17 H LEU 42 H LEU 42 2.544 -0.062 -4.364 18 HA LEU 42 HA LEU 42 -0.375 -0.343 -4.642 19 HB2 LEU 42 1HB LEU 42 1.302 1.990 -3.747 20 HB3 LEU 42 2HB LEU 42 -0.410 2.125 -4.146 21 HG LEU 42 HG LEU 42 0.705 0.381 -1.951 22 HD11 LEU 42 1HD1 LEU 42 1.001 2.850 -1.604 23 HD12 LEU 42 2HD1 LEU 42 0.009 2.032 -0.397 24 HD13 LEU 42 3HD1 LEU 42 -0.756 2.995 -1.660 25 HD21 LEU 42 1HD2 LEU 42 -1.307 -0.557 -1.983 26 HD22 LEU 42 2HD2 LEU 42 -1.862 0.556 -3.234 27 HD23 LEU 42 3HD2 LEU 42 -1.990 1.006 -1.533 28 HA PRO 43 HA PRO 43 1.301 0.745 -8.831 29 HB2 PRO 43 1HB PRO 43 -0.270 -1.017 -10.172 30 HB3 PRO 43 2HB PRO 43 1.297 -1.459 -9.483 31 HG2 PRO 43 1HG PRO 43 -1.451 -1.914 -8.385 32 HG3 PRO 43 2HG PRO 43 -0.065 -3.019 -8.425 33 HD2 PRO 43 1HD PRO 43 -0.759 -1.634 -6.205 34 HD3 PRO 43 2HD PRO 43 0.926 -2.046 -6.586 35 H ALA 44 H ALA 44 -0.061 2.667 -7.934 36 HA ALA 44 HA ALA 44 -2.315 2.999 -9.763 37 HB1 ALA 44 1HB ALA 44 -2.475 3.320 -6.781 38 HB2 ALA 44 2HB ALA 44 -3.597 4.129 -7.876 39 HB3 ALA 44 3HB ALA 44 -3.512 2.367 -7.844 40 H PHE 45 H PHE 45 -0.589 4.694 -7.136 41 HA PHE 45 HA PHE 45 -0.924 7.275 -8.136 42 HB2 PHE 45 1HB PHE 45 0.809 7.948 -6.613 43 HB3 PHE 45 2HB PHE 45 -0.124 6.674 -5.836 44 HD1 PHE 45 HD1 PHE 45 0.809 4.317 -5.876 45 HD2 PHE 45 HD2 PHE 45 3.115 7.750 -6.884 46 HE1 PHE 45 HE1 PHE 45 2.876 3.038 -5.491 47 HE2 PHE 45 HE2 PHE 45 5.185 6.477 -6.501 48 HZ PHE 45 HZ PHE 45 5.067 4.117 -5.804 49 H SER 46 H SER 46 1.135 4.738 -9.184 50 HA SER 46 HA SER 46 3.291 6.052 -10.297 51 HB2 SER 46 1HB SER 46 3.482 4.168 -11.839 52 HB3 SER 46 2HB SER 46 3.029 3.588 -10.236 53 HG SER 46 HG SER 46 1.795 2.659 -11.978 54 H GLN 47 H GLN 47 0.058 5.583 -11.657 55 HA GLN 47 HA GLN 47 0.054 7.970 -13.104 56 HB2 GLN 47 1HB GLN 47 1.427 5.789 -14.417 57 HB3 GLN 47 2HB GLN 47 0.024 6.294 -15.350 58 HG2 GLN 47 1HG GLN 47 0.864 8.394 -15.739 59 HG3 GLN 47 2HG GLN 47 1.901 8.360 -14.314 60 HE21 GLN 47 1HE2 GLN 47 4.375 6.291 -15.963 61 HE22 GLN 47 2HE2 GLN 47 3.476 6.336 -14.488 62 H VAL 48 H VAL 48 -2.018 7.999 -12.202 63 HA VAL 48 HA VAL 48 -4.006 6.553 -13.768 64 HB VAL 48 HB VAL 48 -3.875 6.413 -10.755 65 HG11 VAL 48 1HG1 VAL 48 -6.016 4.877 -11.556 66 HG12 VAL 48 2HG1 VAL 48 -6.107 6.471 -10.804 67 HG13 VAL 48 3HG1 VAL 48 -6.155 6.320 -12.561 68 HG21 VAL 48 1HG2 VAL 48 -2.513 4.773 -12.015 69 HG22 VAL 48 2HG2 VAL 48 -3.803 4.023 -11.076 70 HG23 VAL 48 3HG2 VAL 48 -3.980 4.216 -12.820 71 H ASP 49 H ASP 49 -3.822 8.608 -10.854 72 HA ASP 49 HA ASP 49 -5.160 10.773 -12.208 73 HB2 ASP 49 1HB ASP 49 -6.760 8.874 -10.910 74 HB3 ASP 49 2HB ASP 49 -6.674 10.238 -9.799 75 HA PRO 50 HA PRO 50 -2.303 12.515 -9.205 76 HB2 PRO 50 1HB PRO 50 -2.293 14.993 -10.313 77 HB3 PRO 50 2HB PRO 50 -1.346 13.648 -10.959 78 HG2 PRO 50 1HG PRO 50 -3.985 14.719 -11.880 79 HG3 PRO 50 2HG PRO 50 -2.586 14.211 -12.844 80 HD2 PRO 50 1HD PRO 50 -4.758 12.634 -12.485 81 HD3 PRO 50 2HD PRO 50 -3.120 11.976 -12.671 82 H GLU 51 H GLU 51 -5.490 13.618 -10.116 83 HA GLU 51 HA GLU 51 -5.733 15.625 -8.107 84 HB2 GLU 51 1HB GLU 51 -7.237 14.778 -10.307 85 HB3 GLU 51 2HB GLU 51 -8.264 14.471 -8.914 86 HG2 GLU 51 1HG GLU 51 -7.941 16.812 -8.204 87 HG3 GLU 51 2HG GLU 51 -7.005 17.098 -9.670 88 H VAL 52 H VAL 52 -6.145 12.190 -8.177 89 HA VAL 52 HA VAL 52 -7.738 12.047 -5.783 90 HB VAL 52 HB VAL 52 -7.052 10.253 -7.837 91 HG11 VAL 52 1HG1 VAL 52 -5.089 9.615 -6.502 92 HG12 VAL 52 2HG1 VAL 52 -6.152 9.215 -5.151 93 HG13 VAL 52 3HG1 VAL 52 -6.248 8.294 -6.652 94 HG21 VAL 52 1HG2 VAL 52 -8.815 8.964 -6.977 95 HG22 VAL 52 2HG2 VAL 52 -8.530 9.516 -5.327 96 HG23 VAL 52 3HG2 VAL 52 -9.210 10.621 -6.521 97 H PHE 53 H PHE 53 -4.345 11.944 -6.602 98 HA PHE 53 HA PHE 53 -3.356 10.812 -4.227 99 HB2 PHE 53 1HB PHE 53 -2.198 11.467 -6.532 100 HB3 PHE 53 2HB PHE 53 -1.766 12.911 -5.622 101 HD1 PHE 53 HD1 PHE 53 -1.688 9.197 -5.346 102 HD2 PHE 53 HD2 PHE 53 0.158 12.903 -4.357 103 HE1 PHE 53 HE1 PHE 53 0.194 7.984 -4.326 104 HE2 PHE 53 HE2 PHE 53 2.043 11.696 -3.337 105 HZ PHE 53 HZ PHE 53 2.064 9.233 -3.321 106 H ALA 54 H ALA 54 -3.767 14.218 -5.169 107 HA ALA 54 HA ALA 54 -2.851 15.325 -2.750 108 HB1 ALA 54 1HB ALA 54 -4.829 16.531 -4.680 109 HB2 ALA 54 2HB ALA 54 -3.838 17.393 -3.502 110 HB3 ALA 54 3HB ALA 54 -3.076 16.580 -4.868 111 H ALA 55 H ALA 55 -5.845 13.853 -3.623 112 HA ALA 55 HA ALA 55 -7.533 15.072 -1.712 113 HB1 ALA 55 1HB ALA 55 -7.861 12.265 -2.732 114 HB2 ALA 55 2HB ALA 55 -9.109 13.408 -2.235 115 HB3 ALA 55 3HB ALA 55 -8.209 13.679 -3.728 116 H LEU 56 H LEU 56 -5.388 12.282 -1.583 117 HA LEU 56 HA LEU 56 -6.255 11.475 1.036 118 HB2 LEU 56 1HB LEU 56 -3.634 10.620 -0.070 119 HB3 LEU 56 2HB LEU 56 -4.841 9.691 0.817 120 HG LEU 56 HG LEU 56 -4.942 10.471 -2.096 121 HD11 LEU 56 1HD1 LEU 56 -3.401 8.615 -1.431 122 HD12 LEU 56 2HD1 LEU 56 -4.683 8.149 -2.548 123 HD13 LEU 56 3HD1 LEU 56 -4.812 7.739 -0.838 124 HD21 LEU 56 1HD2 LEU 56 -7.011 9.495 -0.226 125 HD22 LEU 56 2HD2 LEU 56 -6.940 8.708 -1.803 126 HD23 LEU 56 3HD2 LEU 56 -7.169 10.454 -1.698 127 HA PRO 57 HA PRO 57 -3.660 13.941 3.574 128 HB2 PRO 57 1HB PRO 57 -2.973 12.196 5.537 129 HB3 PRO 57 2HB PRO 57 -4.596 12.879 5.383 130 HG2 PRO 57 1HG PRO 57 -3.575 10.204 4.508 131 HG3 PRO 57 2HG PRO 57 -5.102 10.610 5.313 132 HD2 PRO 57 1HD PRO 57 -4.935 10.157 2.648 133 HD3 PRO 57 2HD PRO 57 -6.098 11.299 3.352 134 H ALA 58 H ALA 58 -1.573 14.566 3.652 135 HA ALA 58 HA ALA 58 0.398 13.443 2.092 136 HB1 ALA 58 1HB ALA 58 0.212 15.584 3.979 137 HB2 ALA 58 2HB ALA 58 1.738 14.728 4.205 138 HB3 ALA 58 3HB ALA 58 1.323 15.387 2.623 139 H GLU 59 H GLU 59 -0.469 12.695 5.398 140 HA GLU 59 HA GLU 59 1.823 11.307 6.191 141 HB2 GLU 59 1HB GLU 59 0.117 11.901 7.794 142 HB3 GLU 59 2HB GLU 59 -1.068 10.901 6.965 143 HG2 GLU 59 1HG GLU 59 -0.250 9.838 8.998 144 HG3 GLU 59 2HG GLU 59 0.159 8.900 7.564 145 H LEU 60 H LEU 60 -1.009 10.236 4.380 146 HA LEU 60 HA LEU 60 -0.017 7.514 4.226 147 HB2 LEU 60 1HB LEU 60 -2.295 7.445 4.363 148 HB3 LEU 60 2HB LEU 60 -2.504 8.935 3.445 149 HG LEU 60 HG LEU 60 -1.481 6.603 1.942 150 HD11 LEU 60 1HD1 LEU 60 -4.298 6.747 2.998 151 HD12 LEU 60 2HD1 LEU 60 -3.115 5.471 3.282 152 HD13 LEU 60 3HD1 LEU 60 -3.781 5.712 1.667 153 HD21 LEU 60 1HD2 LEU 60 -2.173 7.834 0.226 154 HD22 LEU 60 2HD2 LEU 60 -2.522 9.123 1.379 155 HD23 LEU 60 3HD2 LEU 60 -3.791 7.991 0.909 156 H GLN 61 H GLN 61 -0.408 10.320 2.127 157 HA GLN 61 HA GLN 61 0.344 9.049 -0.282 158 HB2 GLN 61 1HB GLN 61 -0.123 11.045 -1.177 159 HB3 GLN 61 2HB GLN 61 -0.557 11.566 0.445 160 HG2 GLN 61 1HG GLN 61 1.588 12.512 0.808 161 HG3 GLN 61 2HG GLN 61 2.229 11.775 -0.660 162 HE21 GLN 61 1HE2 GLN 61 -0.548 14.681 -1.356 163 HE22 GLN 61 2HE2 GLN 61 -0.874 13.380 -0.268 164 H ARG 62 H ARG 62 2.151 10.238 2.408 165 HA ARG 62 HA ARG 62 4.657 10.334 0.951 166 HB2 ARG 62 1HB ARG 62 5.631 11.155 2.942 167 HB3 ARG 62 2HB ARG 62 4.038 11.894 2.859 168 HG2 ARG 62 1HG ARG 62 3.753 11.203 4.949 169 HG3 ARG 62 2HG ARG 62 3.596 9.575 4.285 170 HD2 ARG 62 1HD ARG 62 5.954 9.173 4.601 171 HD3 ARG 62 2HD ARG 62 6.202 10.839 5.124 172 HE ARG 62 HE ARG 62 4.329 9.785 6.844 173 HH11 ARG 62 1HH1 ARG 62 7.607 9.061 5.923 174 HH12 ARG 62 2HH1 ARG 62 8.030 8.388 7.462 175 HH21 ARG 62 1HH2 ARG 62 4.873 8.902 8.876 176 HH22 ARG 62 2HH2 ARG 62 6.474 8.297 9.141 177 H GLU 63 H GLU 63 2.831 8.078 2.796 178 HA GLU 63 HA GLU 63 5.001 6.403 3.595 179 HB2 GLU 63 1HB GLU 63 2.962 6.281 4.845 180 HB3 GLU 63 2HB GLU 63 2.028 5.930 3.398 181 HG2 GLU 63 1HG GLU 63 2.507 3.745 3.462 182 HG3 GLU 63 2HG GLU 63 4.179 4.021 3.946 183 H LEU 64 H LEU 64 2.977 6.653 0.765 184 HA LEU 64 HA LEU 64 3.851 4.117 -0.319 185 HB2 LEU 64 1HB LEU 64 2.429 4.575 -2.156 186 HB3 LEU 64 2HB LEU 64 1.576 5.079 -0.698 187 HG LEU 64 HG LEU 64 2.654 7.428 -1.397 188 HD11 LEU 64 1HD1 LEU 64 2.789 5.725 -3.790 189 HD12 LEU 64 2HD1 LEU 64 3.682 7.190 -3.382 190 HD13 LEU 64 3HD1 LEU 64 2.044 7.307 -4.024 191 HD21 LEU 64 1HD2 LEU 64 0.201 6.561 -1.106 192 HD22 LEU 64 2HD2 LEU 64 0.203 6.580 -2.870 193 HD23 LEU 64 3HD2 LEU 64 0.522 8.064 -1.971 194 H LYS 65 H LYS 65 4.486 7.548 -0.833 195 HA LYS 65 HA LYS 65 6.150 7.214 -3.108 196 HB2 LYS 65 1HB LYS 65 6.031 9.473 -1.102 197 HB3 LYS 65 2HB LYS 65 6.868 9.536 -2.647 198 HG2 LYS 65 1HG LYS 65 4.871 9.504 -3.862 199 HG3 LYS 65 2HG LYS 65 3.934 8.946 -2.474 200 HD2 LYS 65 1HD LYS 65 3.407 11.077 -2.091 201 HD3 LYS 65 2HD LYS 65 5.093 11.340 -1.641 202 HE2 LYS 65 1HE LYS 65 5.643 11.952 -3.912 203 HE3 LYS 65 2HE LYS 65 4.008 11.566 -4.446 204 HZ1 LYS 65 1HZ LYS 65 3.213 13.333 -2.918 205 HZ2 LYS 65 2HZ LYS 65 4.172 13.910 -4.185 206 HZ3 LYS 65 3HZ LYS 65 4.822 13.766 -2.630 207 H ALA 66 H ALA 66 6.784 7.437 0.361 208 HA ALA 66 HA ALA 66 9.630 7.385 0.086 209 HB1 ALA 66 1HB ALA 66 8.194 8.260 2.054 210 HB2 ALA 66 2HB ALA 66 8.207 6.580 2.591 211 HB3 ALA 66 3HB ALA 66 9.726 7.456 2.399 212 H ALA 67 H ALA 67 7.206 4.969 1.066 213 HA ALA 67 HA ALA 67 8.845 2.825 1.597 214 HB1 ALA 67 1HB ALA 67 6.138 2.808 0.269 215 HB2 ALA 67 2HB ALA 67 6.936 1.391 0.952 216 HB3 ALA 67 3HB ALA 67 6.470 2.731 2.000 217 H TYR 68 H TYR 68 7.627 3.901 -1.553 218 HA TYR 68 HA TYR 68 8.656 1.782 -3.080 219 HB2 TYR 68 1HB TYR 68 7.532 4.439 -3.592 220 HB3 TYR 68 2HB TYR 68 8.716 3.937 -4.794 221 HD1 TYR 68 HD1 TYR 68 5.678 2.684 -3.024 222 HD2 TYR 68 HD2 TYR 68 8.034 2.605 -6.566 223 HE1 TYR 68 HE1 TYR 68 3.965 1.306 -4.125 224 HE2 TYR 68 HE2 TYR 68 6.327 1.227 -7.677 225 HH TYR 68 HH TYR 68 4.513 -0.298 -7.073 226 H ASP 69 H ASP 69 10.124 4.699 -1.843 227 HA ASP 69 HA ASP 69 12.514 4.426 -3.439 228 HB2 ASP 69 1HB ASP 69 11.468 6.607 -2.487 229 HB3 ASP 69 2HB ASP 69 12.296 6.162 -0.997 230 H GLN 70 H GLN 70 11.517 3.757 -0.123 231 HA GLN 70 HA GLN 70 13.941 3.195 1.058 232 HB2 GLN 70 1HB GLN 70 11.266 1.849 1.450 233 HB3 GLN 70 2HB GLN 70 12.653 1.585 2.499 234 HG2 GLN 70 1HG GLN 70 11.059 4.093 2.110 235 HG3 GLN 70 2HG GLN 70 11.323 3.174 3.591 236 HE21 GLN 70 1HE2 GLN 70 13.827 6.114 2.514 237 HE22 GLN 70 2HE2 GLN 70 12.390 5.721 1.640 238 H ARG 71 H ARG 71 11.832 0.899 -0.669 239 HA ARG 71 HA ARG 71 14.063 -0.998 -0.782 240 HB2 ARG 71 1HB ARG 71 12.360 -2.638 -1.498 241 HB3 ARG 71 2HB ARG 71 11.975 -1.908 0.055 242 HG2 ARG 71 1HG ARG 71 10.692 -0.263 -1.734 243 HG3 ARG 71 2HG ARG 71 10.498 -1.867 -2.446 244 HD2 ARG 71 1HD ARG 71 10.034 -1.689 0.458 245 HD3 ARG 71 2HD ARG 71 8.867 -0.839 -0.554 246 HE ARG 71 HE ARG 71 9.101 -3.654 -0.217 247 HH11 ARG 71 1HH1 ARG 71 8.285 -1.186 -2.533 248 HH12 ARG 71 2HH1 ARG 71 7.240 -2.215 -3.456 249 HH21 ARG 71 1HH2 ARG 71 7.727 -5.018 -1.424 250 HH22 ARG 71 2HH2 ARG 71 6.922 -4.394 -2.824 251 H GLN 72 H GLN 72 14.419 1.195 -2.386 252 HA GLN 72 HA GLN 72 13.780 0.224 -5.090 253 HB2 GLN 72 1HB GLN 72 13.297 2.692 -4.048 254 HB3 GLN 72 2HB GLN 72 14.867 2.948 -4.798 255 HG2 GLN 72 1HG GLN 72 13.172 1.513 -6.598 256 HG3 GLN 72 2HG GLN 72 12.340 2.955 -6.019 257 HE21 GLN 72 1HE2 GLN 72 14.269 5.192 -7.832 258 HE22 GLN 72 2HE2 GLN 72 13.010 4.936 -6.677
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