NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
616324 | 5lo2 | 34031 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 HA1 ACE 0 -15.059 -2.157 -3.096 2 H2 ACE 0 HA2 ACE 0 -14.432 -1.167 -4.410 3 H3 ACE 0 HA3 ACE 0 -13.459 -1.368 -2.955 4 HA PRO 1 HA PRO 1 -12.440 -3.193 -1.586 5 HB2 PRO 1 HB2 PRO 1 -10.938 -5.555 -1.675 6 HB3 PRO 1 HB1 PRO 1 -12.453 -5.335 -0.781 7 HG2 PRO 1 HG2 PRO 1 -11.997 -6.581 -3.435 8 HG3 PRO 1 HG1 PRO 1 -13.137 -7.032 -2.148 9 HD2 PRO 1 HD2 PRO 1 -13.972 -5.738 -4.345 10 HD3 PRO 1 HD1 PRO 1 -14.667 -5.387 -2.747 11 HA PRO 2 HA PRO 2 -9.027 -1.381 -3.757 12 HB2 PRO 2 HB2 PRO 2 -7.399 -0.991 -1.541 13 HB3 PRO 2 HB1 PRO 2 -8.696 0.107 -2.059 14 HG2 PRO 2 HG2 PRO 2 -8.725 -1.978 0.059 15 HG3 PRO 2 HG1 PRO 2 -9.464 -0.364 0.046 16 HD2 PRO 2 HD2 PRO 2 -10.931 -2.568 -0.359 17 HD3 PRO 2 HD1 PRO 2 -11.273 -1.056 -1.224 18 H THR 3 HN THR 3 -7.097 -2.008 -4.619 19 HA THR 3 HA THR 3 -6.263 -4.702 -4.209 20 HB THR 3 HB THR 3 -4.966 -2.488 -5.800 21 HG1 THR 3 HG1 THR 3 -6.978 -4.396 -6.344 22 HG21 THR 3 HG21 THR 3 -3.382 -4.264 -5.308 23 HG22 THR 3 HG22 THR 3 -3.849 -4.326 -7.008 24 HG23 THR 3 HG23 THR 3 -4.538 -5.474 -5.859 25 H LYS 4 HN LYS 4 -4.804 -5.464 -2.875 26 HA LYS 4 HA LYS 4 -3.502 -3.732 -1.003 27 HB2 LYS 4 HB2 LYS 4 -3.234 -6.715 -1.427 28 HB3 LYS 4 HB1 LYS 4 -2.651 -5.820 -0.027 29 HG2 LYS 4 HG2 LYS 4 -4.969 -5.178 0.491 30 HG3 LYS 4 HG1 LYS 4 -5.518 -6.159 -0.867 31 HD2 LYS 4 HD2 LYS 4 -4.578 -8.150 0.189 32 HD3 LYS 4 HD1 LYS 4 -4.000 -7.163 1.535 33 HE2 LYS 4 HE2 LYS 4 -6.351 -6.506 1.987 34 HE3 LYS 4 HE1 LYS 4 -6.867 -7.630 0.732 35 HZ1 LYS 4 HZ1 LYS 4 -7.028 -8.591 2.952 36 HZ2 LYS 4 HZ2 LYS 4 -5.367 -8.373 3.180 37 HZ3 LYS 4 HZ3 LYS 4 -5.921 -9.440 1.994 38 HA PRO 5 HA PRO 5 0.085 -2.813 -3.387 39 HB2 PRO 5 HB2 PRO 5 1.865 -2.633 -1.240 40 HB3 PRO 5 HB1 PRO 5 0.864 -1.311 -1.876 41 HG2 PRO 5 HG2 PRO 5 0.410 -3.065 0.477 42 HG3 PRO 5 HG1 PRO 5 0.026 -1.343 0.242 43 HD2 PRO 5 HD2 PRO 5 -1.884 -3.226 0.131 44 HD3 PRO 5 HD1 PRO 5 -1.921 -1.799 -0.936 45 H THR 6 HN THR 6 0.991 -4.317 -4.547 46 HA THR 6 HA THR 6 1.857 -6.834 -3.477 47 HB THR 6 HB THR 6 2.297 -5.764 -6.260 48 HG1 THR 6 HG1 THR 6 0.144 -7.446 -5.815 49 HG21 THR 6 HG21 THR 6 2.223 -8.143 -6.880 50 HG22 THR 6 HG22 THR 6 2.036 -8.569 -5.179 51 HG23 THR 6 HG23 THR 6 3.524 -7.807 -5.737 52 H LYS 7 HN LYS 7 3.218 -3.774 -3.959 53 HA LYS 7 HA LYS 7 5.907 -4.341 -4.444 54 HB2 LYS 7 HB2 LYS 7 4.522 -2.077 -3.033 55 HB3 LYS 7 HB1 LYS 7 6.270 -2.138 -3.152 56 HG2 LYS 7 HG2 LYS 7 6.115 -2.136 -5.588 57 HG3 LYS 7 HG1 LYS 7 4.355 -2.089 -5.482 58 HD2 LYS 7 HD2 LYS 7 6.111 0.005 -4.219 59 HD3 LYS 7 HD1 LYS 7 5.545 0.128 -5.886 60 HE2 LYS 7 HE2 LYS 7 3.701 -0.241 -3.535 61 HE3 LYS 7 HE1 LYS 7 4.162 1.342 -4.158 62 HZ1 LYS 7 HZ1 LYS 7 3.194 0.786 -6.272 63 HZ2 LYS 7 HZ2 LYS 7 2.038 0.552 -5.058 64 HZ3 LYS 7 HZ3 LYS 7 2.824 -0.778 -5.749 65 HA PRO 8 HA PRO 8 7.453 -6.292 -0.741 66 HB2 PRO 8 HB2 PRO 8 9.820 -4.573 -1.240 67 HB3 PRO 8 HB1 PRO 8 9.727 -6.330 -1.031 68 HG2 PRO 8 HG2 PRO 8 10.144 -5.213 -3.419 69 HG3 PRO 8 HG1 PRO 8 9.214 -6.713 -3.218 70 HD2 PRO 8 HD2 PRO 8 8.250 -3.972 -3.842 71 HD3 PRO 8 HD1 PRO 8 7.551 -5.547 -4.274 72 H GLY 9 HN GLY 9 6.822 -5.676 1.199 73 HA2 GLY 9 HA2 GLY 9 7.352 -2.903 2.052 74 HA3 GLY 9 HA1 GLY 9 5.974 -3.848 2.600 75 H ASP 10 HN ASP 10 8.403 -5.972 2.420 76 HA ASP 10 HA ASP 10 9.056 -5.651 5.262 77 HB2 ASP 10 HB2 ASP 10 9.210 -8.098 3.490 78 HB3 ASP 10 HB1 ASP 10 9.707 -8.054 5.174 79 H ASN 11 HN ASN 11 10.604 -6.912 2.325 80 HA ASN 11 HA ASN 11 13.149 -5.805 3.294 81 HB2 ASN 11 HB2 ASN 11 13.222 -8.226 3.174 82 HB3 ASN 11 HB1 ASN 11 12.641 -8.195 1.514 83 HD21 ASN 11 HD21 ASN 11 15.348 -7.493 3.612 84 HD22 ASN 11 HD22 ASN 11 16.546 -7.446 2.366 85 H ALA 12 HN ALA 12 13.335 -3.888 2.334 86 HA ALA 12 HA ALA 12 13.857 -3.722 -0.450 87 HB1 ALA 12 HB1 ALA 12 11.411 -3.711 -0.574 88 HB2 ALA 12 HB2 ALA 12 12.082 -2.153 -1.053 89 HB3 ALA 12 HB3 ALA 12 11.358 -2.346 0.543 90 H THR 13 HN THR 13 14.384 -1.427 -1.052 91 HA THR 13 HA THR 13 16.026 -0.245 0.926 92 HB THR 13 HB THR 13 16.285 1.600 -0.734 93 HG1 THR 13 HG1 THR 13 15.058 0.279 -2.777 94 HG21 THR 13 HG21 THR 13 16.577 -1.207 -1.795 95 HG22 THR 13 HG22 THR 13 17.745 -0.340 -0.799 96 HG23 THR 13 HG23 THR 13 17.397 0.218 -2.434 97 HA PRO 14 HA PRO 14 13.383 2.397 3.217 98 HB2 PRO 14 HB2 PRO 14 14.908 4.740 3.159 99 HB3 PRO 14 HB1 PRO 14 15.098 3.421 4.325 100 HG2 PRO 14 HG2 PRO 14 16.649 4.019 1.879 101 HG3 PRO 14 HG1 PRO 14 17.187 3.354 3.442 102 HD2 PRO 14 HD2 PRO 14 16.892 1.773 1.294 103 HD3 PRO 14 HD1 PRO 14 16.494 1.200 2.924 104 H GLU 15 HN GLU 15 14.749 3.753 0.245 105 HA GLU 15 HA GLU 15 12.812 5.781 -0.104 106 HB2 GLU 15 HB2 GLU 15 14.969 5.796 -1.275 107 HB3 GLU 15 HB1 GLU 15 14.498 4.357 -2.171 108 HG2 GLU 15 HG2 GLU 15 12.606 5.651 -3.141 109 HG3 GLU 15 HG1 GLU 15 13.242 7.085 -2.341 110 H LYS 16 HN LYS 16 13.052 2.452 -1.225 111 HA LYS 16 HA LYS 16 10.730 2.588 -2.880 112 HB2 LYS 16 HB2 LYS 16 12.755 1.004 -3.085 113 HB3 LYS 16 HB1 LYS 16 11.978 0.067 -1.815 114 HG2 LYS 16 HG2 LYS 16 9.956 -0.068 -3.290 115 HG3 LYS 16 HG1 LYS 16 10.934 0.649 -4.570 116 HD2 LYS 16 HD2 LYS 16 12.540 -1.205 -4.345 117 HD3 LYS 16 HD1 LYS 16 11.500 -1.934 -3.121 118 HE2 LYS 16 HE2 LYS 16 10.860 -1.465 -6.025 119 HE3 LYS 16 HE1 LYS 16 11.090 -3.014 -5.217 120 HZ1 LYS 16 HZ1 LYS 16 9.126 -2.402 -3.817 121 HZ2 LYS 16 HZ2 LYS 16 8.783 -2.691 -5.448 122 HZ3 LYS 16 HZ3 LYS 16 8.855 -1.104 -4.867 123 H LEU 17 HN LEU 17 11.450 1.528 0.394 124 HA LEU 17 HA LEU 17 8.934 0.454 1.020 125 HB2 LEU 17 HB2 LEU 17 11.038 1.762 2.718 126 HB3 LEU 17 HB1 LEU 17 9.569 1.096 3.398 127 HG LEU 17 HG LEU 17 11.672 -0.448 1.878 128 HD11 LEU 17 HD11 LEU 17 12.125 -1.489 4.041 129 HD12 LEU 17 HD12 LEU 17 10.951 -0.416 4.804 130 HD13 LEU 17 HD13 LEU 17 12.417 0.249 4.086 131 HD21 LEU 17 HD21 LEU 17 9.115 -1.335 3.207 132 HD22 LEU 17 HD22 LEU 17 10.378 -2.423 2.630 133 HD23 LEU 17 HD23 LEU 17 9.499 -1.409 1.488 134 H ALA 18 HN ALA 18 10.144 3.753 1.005 135 HA ALA 18 HA ALA 18 7.942 4.968 2.255 136 HB1 ALA 18 HB1 ALA 18 9.768 6.123 0.158 137 HB2 ALA 18 HB2 ALA 18 10.074 6.112 1.896 138 HB3 ALA 18 HB3 ALA 18 8.720 7.036 1.243 139 H LYS 19 HN LYS 19 8.614 4.121 -1.097 140 HA LYS 19 HA LYS 19 6.271 5.221 -2.218 141 HB2 LYS 19 HB2 LYS 19 8.247 4.501 -3.537 142 HB3 LYS 19 HB1 LYS 19 7.865 2.828 -3.161 143 HG2 LYS 19 HG2 LYS 19 7.118 3.373 -5.390 144 HG3 LYS 19 HG1 LYS 19 5.728 3.062 -4.350 145 HD2 LYS 19 HD2 LYS 19 5.380 5.461 -4.081 146 HD3 LYS 19 HD1 LYS 19 6.792 5.789 -5.085 147 HE2 LYS 19 HE2 LYS 19 4.290 4.361 -5.971 148 HE3 LYS 19 HE1 LYS 19 4.701 6.032 -6.339 149 HZ1 LYS 19 HZ1 LYS 19 6.131 3.596 -7.246 150 HZ2 LYS 19 HZ2 LYS 19 6.714 5.165 -7.472 151 HZ3 LYS 19 HZ3 LYS 19 5.266 4.691 -8.202 152 H TYR 20 HN TYR 20 7.016 2.078 -0.809 153 HA TYR 20 HA TYR 20 4.534 0.840 -1.247 154 HB2 TYR 20 HB2 TYR 20 6.452 -0.451 -0.524 155 HB3 TYR 20 HB1 TYR 20 6.561 0.473 0.971 156 HD1 TYR 20 HD1 TYR 20 4.507 -1.998 -0.871 157 HD2 TYR 20 HD2 TYR 20 5.280 -0.129 2.873 158 HE1 TYR 20 HE1 TYR 20 3.056 -3.639 0.247 159 HE2 TYR 20 HE2 TYR 20 3.831 -1.765 3.998 160 HH TYR 20 HH TYR 20 1.982 -3.263 3.462 161 H GLN 21 HN GLN 21 5.725 2.876 1.374 162 HA GLN 21 HA GLN 21 3.452 2.730 3.026 163 HB2 GLN 21 HB2 GLN 21 5.561 4.875 2.743 164 HB3 GLN 21 HB1 GLN 21 4.357 4.842 4.022 165 HG2 GLN 21 HG2 GLN 21 5.258 2.889 4.968 166 HG3 GLN 21 HG1 GLN 21 6.235 2.555 3.541 167 HE21 GLN 21 HE21 GLN 21 8.133 2.440 4.731 168 HE22 GLN 21 HE22 GLN 21 8.894 3.843 5.394 169 H ALA 22 HN ALA 22 4.257 4.793 0.302 170 HA ALA 22 HA ALA 22 2.077 6.587 0.584 171 HB1 ALA 22 HB1 ALA 22 3.651 5.836 -1.879 172 HB2 ALA 22 HB2 ALA 22 4.042 7.136 -0.756 173 HB3 ALA 22 HB3 ALA 22 2.576 7.227 -1.731 174 H ASP 23 HN ASP 23 2.556 3.560 -1.124 175 HA ASP 23 HA ASP 23 0.038 3.538 -2.453 176 HB2 ASP 23 HB2 ASP 23 2.094 2.177 -3.074 177 HB3 ASP 23 HB1 ASP 23 1.718 1.133 -1.704 178 H LEU 24 HN LEU 24 1.280 2.108 0.524 179 HA LEU 24 HA LEU 24 -1.062 0.783 1.321 180 HB2 LEU 24 HB2 LEU 24 1.298 0.488 2.206 181 HB3 LEU 24 HB1 LEU 24 1.058 1.960 3.120 182 HG LEU 24 HG LEU 24 0.765 -0.300 4.315 183 HD11 LEU 24 HD11 LEU 24 0.199 1.799 5.351 184 HD12 LEU 24 HD12 LEU 24 -1.043 0.600 5.717 185 HD13 LEU 24 HD13 LEU 24 -1.342 1.838 4.497 186 HD21 LEU 24 HD21 LEU 24 -1.457 -1.272 4.190 187 HD22 LEU 24 HD22 LEU 24 -0.668 -1.328 2.613 188 HD23 LEU 24 HD23 LEU 24 -1.908 -0.119 2.937 189 H ALA 25 HN ALA 25 0.063 4.087 1.756 190 HA ALA 25 HA ALA 25 -1.929 5.007 3.497 191 HB1 ALA 25 HB1 ALA 25 -0.548 6.524 1.290 192 HB2 ALA 25 HB2 ALA 25 0.089 6.281 2.916 193 HB3 ALA 25 HB3 ALA 25 -1.382 7.226 2.677 194 H LYS 26 HN LYS 26 -1.794 4.995 -0.052 195 HA LYS 26 HA LYS 26 -4.358 5.992 -0.556 196 HB2 LYS 26 HB2 LYS 26 -2.648 5.711 -2.309 197 HB3 LYS 26 HB1 LYS 26 -2.777 3.968 -2.155 198 HG2 LYS 26 HG2 LYS 26 -5.243 4.269 -2.753 199 HG3 LYS 26 HG1 LYS 26 -4.789 5.896 -3.261 200 HD2 LYS 26 HD2 LYS 26 -4.751 4.454 -5.182 201 HD3 LYS 26 HD1 LYS 26 -3.091 4.886 -4.770 202 HE2 LYS 26 HE2 LYS 26 -2.777 2.745 -3.671 203 HE3 LYS 26 HE1 LYS 26 -4.460 2.318 -3.975 204 HZ1 LYS 26 HZ1 LYS 26 -2.380 2.772 -6.047 205 HZ2 LYS 26 HZ2 LYS 26 -3.998 2.389 -6.351 206 HZ3 LYS 26 HZ3 LYS 26 -2.998 1.272 -5.569 207 H TYR 27 HN TYR 27 -3.195 2.717 0.004 208 HA TYR 27 HA TYR 27 -5.570 1.336 -0.513 209 HB2 TYR 27 HB2 TYR 27 -3.435 0.177 -0.300 210 HB3 TYR 27 HB1 TYR 27 -3.321 0.652 1.387 211 HD1 TYR 27 HD1 TYR 27 -5.214 -1.453 -0.998 212 HD2 TYR 27 HD2 TYR 27 -4.384 -0.607 3.087 213 HE1 TYR 27 HE1 TYR 27 -6.363 -3.522 -0.341 214 HE2 TYR 27 HE2 TYR 27 -5.531 -2.670 3.753 215 HH TYR 27 HH TYR 27 -6.558 -5.043 1.417 216 H GLN 28 HN GLN 28 -4.327 2.715 2.519 217 HA GLN 28 HA GLN 28 -6.428 1.835 4.165 218 HB2 GLN 28 HB2 GLN 28 -4.645 4.265 4.408 219 HB3 GLN 28 HB1 GLN 28 -5.768 3.750 5.658 220 HG2 GLN 28 HG2 GLN 28 -4.558 1.591 5.799 221 HG3 GLN 28 HG1 GLN 28 -3.392 2.209 4.630 222 HE21 GLN 28 HE21 GLN 28 -1.968 3.831 5.249 223 HE22 GLN 28 HE22 GLN 28 -1.686 4.225 6.906 224 H LYS 29 HN LYS 29 -6.041 4.754 2.229 225 HA LYS 29 HA LYS 29 -8.373 6.067 3.094 226 HB2 LYS 29 HB2 LYS 29 -6.603 7.238 1.901 227 HB3 LYS 29 HB1 LYS 29 -6.892 6.262 0.466 228 HG2 LYS 29 HG2 LYS 29 -9.099 7.245 0.217 229 HG3 LYS 29 HG1 LYS 29 -8.858 8.189 1.690 230 HD2 LYS 29 HD2 LYS 29 -6.996 9.362 0.658 231 HD3 LYS 29 HD1 LYS 29 -7.163 8.381 -0.799 232 HE2 LYS 29 HE2 LYS 29 -9.344 9.316 -1.230 233 HE3 LYS 29 HE1 LYS 29 -9.305 10.198 0.295 234 HZ1 LYS 29 HZ1 LYS 29 -7.413 11.457 -0.538 235 HZ2 LYS 29 HZ2 LYS 29 -8.760 11.644 -1.539 236 HZ3 LYS 29 HZ3 LYS 29 -7.492 10.635 -2.015 237 H ASP 30 HN ASP 30 -7.773 4.055 0.223 238 HA ASP 30 HA ASP 30 -10.451 4.141 -0.704 239 HB2 ASP 30 HB2 ASP 30 -8.305 3.490 -1.992 240 HB3 ASP 30 HB1 ASP 30 -8.552 1.885 -1.307 241 H LEU 31 HN LEU 31 -8.721 2.071 1.500 242 HA LEU 31 HA LEU 31 -10.627 0.009 1.763 243 HB2 LEU 31 HB2 LEU 31 -8.251 -0.071 2.564 244 HB3 LEU 31 HB1 LEU 31 -8.705 1.013 3.862 245 HG LEU 31 HG LEU 31 -10.299 -0.712 4.687 246 HD11 LEU 31 HD11 LEU 31 -9.984 -3.028 3.872 247 HD12 LEU 31 HD12 LEU 31 -8.995 -2.398 2.554 248 HD13 LEU 31 HD13 LEU 31 -10.699 -1.959 2.667 249 HD21 LEU 31 HD21 LEU 31 -8.551 -2.179 5.611 250 HD22 LEU 31 HD22 LEU 31 -8.112 -0.472 5.686 251 HD23 LEU 31 HD23 LEU 31 -7.404 -1.511 4.448 252 H ALA 32 HN ALA 32 -10.110 3.007 3.570 253 HA ALA 32 HA ALA 32 -12.200 2.704 5.416 254 HB1 ALA 32 HB1 ALA 32 -12.014 5.107 5.742 255 HB2 ALA 32 HB2 ALA 32 -11.069 5.243 4.259 256 HB3 ALA 32 HB3 ALA 32 -10.418 4.364 5.642 257 H ASP 33 HN ASP 33 -12.080 3.948 2.162 258 HA ASP 33 HA ASP 33 -14.766 4.901 2.080 259 HB2 ASP 33 HB2 ASP 33 -13.083 5.784 0.558 260 HB3 ASP 33 HB1 ASP 33 -12.823 4.184 -0.128 261 H TYR 34 HN TYR 34 -13.260 1.847 1.718 262 HA TYR 34 HA TYR 34 -15.309 0.548 0.203 263 HB2 TYR 34 HB2 TYR 34 -13.040 -0.279 0.128 264 HB3 TYR 34 HB1 TYR 34 -13.014 -0.493 1.871 265 HD1 TYR 34 HD1 TYR 34 -15.068 -1.618 -1.043 266 HD2 TYR 34 HD2 TYR 34 -13.195 -2.649 2.630 267 HE1 TYR 34 HE1 TYR 34 -15.760 -3.951 -1.351 268 HE2 TYR 34 HE2 TYR 34 -13.888 -4.984 2.336 269 HH TYR 34 HH TYR 34 -15.571 -6.272 1.144 270 HN1 NH2 35 HN1 NH2 35 -17.151 -0.278 0.903 271 HN2 NH2 35 HN2 NH2 35 -17.589 -0.550 2.553 Start of MODEL 2 1 H1 ACE 0 HA1 ACE 0 -13.095 0.195 -4.066 2 H2 ACE 0 HA2 ACE 0 -14.419 -0.964 -3.998 3 H3 ACE 0 HA3 ACE 0 -14.252 0.058 -5.423 4 HA PRO 1 HA PRO 1 -12.711 -2.431 -2.638 5 HB2 PRO 1 HB2 PRO 1 -11.511 -4.919 -2.785 6 HB3 PRO 1 HB1 PRO 1 -13.254 -4.664 -2.577 7 HG2 PRO 1 HG2 PRO 1 -11.721 -5.291 -5.046 8 HG3 PRO 1 HG1 PRO 1 -13.298 -5.902 -4.506 9 HD2 PRO 1 HD2 PRO 1 -13.116 -3.993 -6.386 10 HD3 PRO 1 HD1 PRO 1 -14.424 -3.990 -5.186 11 HA PRO 2 HA PRO 2 -8.590 -0.898 -2.814 12 HB2 PRO 2 HB2 PRO 2 -7.756 -1.476 -0.266 13 HB3 PRO 2 HB1 PRO 2 -8.851 -0.133 -0.658 14 HG2 PRO 2 HG2 PRO 2 -9.505 -2.860 0.349 15 HG3 PRO 2 HG1 PRO 2 -10.147 -1.289 0.861 16 HD2 PRO 2 HD2 PRO 2 -11.546 -2.863 -0.784 17 HD3 PRO 2 HD1 PRO 2 -11.540 -1.100 -0.993 18 H THR 3 HN THR 3 -6.628 -1.635 -3.409 19 HA THR 3 HA THR 3 -6.149 -4.513 -3.177 20 HB THR 3 HB THR 3 -4.892 -2.492 -5.038 21 HG1 THR 3 HG1 THR 3 -6.464 -4.590 -5.984 22 HG21 THR 3 HG21 THR 3 -4.643 -5.500 -4.936 23 HG22 THR 3 HG22 THR 3 -3.373 -4.337 -4.559 24 HG23 THR 3 HG23 THR 3 -3.991 -4.464 -6.205 25 H LYS 4 HN LYS 4 -4.586 -5.264 -1.925 26 HA LYS 4 HA LYS 4 -3.040 -3.550 -0.276 27 HB2 LYS 4 HB2 LYS 4 -2.724 -6.506 -0.829 28 HB3 LYS 4 HB1 LYS 4 -1.918 -5.628 0.467 29 HG2 LYS 4 HG2 LYS 4 -4.146 -5.088 1.411 30 HG3 LYS 4 HG1 LYS 4 -4.874 -6.107 0.167 31 HD2 LYS 4 HD2 LYS 4 -2.894 -6.990 2.263 32 HD3 LYS 4 HD1 LYS 4 -4.626 -7.325 2.267 33 HE2 LYS 4 HE2 LYS 4 -4.383 -8.602 0.193 34 HE3 LYS 4 HE1 LYS 4 -2.655 -8.259 0.179 35 HZ1 LYS 4 HZ1 LYS 4 -4.082 -9.774 2.295 36 HZ2 LYS 4 HZ2 LYS 4 -2.420 -9.473 2.239 37 HZ3 LYS 4 HZ3 LYS 4 -3.138 -10.458 1.069 38 HA PRO 5 HA PRO 5 0.375 -2.722 -2.937 39 HB2 PRO 5 HB2 PRO 5 2.175 -2.997 -0.613 40 HB3 PRO 5 HB1 PRO 5 1.870 -1.586 -1.647 41 HG2 PRO 5 HG2 PRO 5 0.976 -1.681 0.855 42 HG3 PRO 5 HG1 PRO 5 0.042 -0.914 -0.453 43 HD2 PRO 5 HD2 PRO 5 -0.350 -3.598 0.818 44 HD3 PRO 5 HD1 PRO 5 -1.564 -2.403 0.300 45 H THR 6 HN THR 6 0.838 -4.315 -4.280 46 HA THR 6 HA THR 6 1.921 -6.844 -3.446 47 HB THR 6 HB THR 6 1.849 -5.750 -6.251 48 HG1 THR 6 HG1 THR 6 -0.237 -6.567 -4.562 49 HG21 THR 6 HG21 THR 6 1.550 -8.112 -6.854 50 HG22 THR 6 HG22 THR 6 1.612 -8.553 -5.148 51 HG23 THR 6 HG23 THR 6 3.035 -7.871 -5.934 52 H LYS 7 HN LYS 7 3.116 -3.826 -3.760 53 HA LYS 7 HA LYS 7 5.683 -4.240 -4.889 54 HB2 LYS 7 HB2 LYS 7 4.769 -2.104 -2.946 55 HB3 LYS 7 HB1 LYS 7 6.162 -2.017 -4.015 56 HG2 LYS 7 HG2 LYS 7 4.782 -1.900 -5.950 57 HG3 LYS 7 HG1 LYS 7 3.335 -2.295 -5.014 58 HD2 LYS 7 HD2 LYS 7 3.626 -0.167 -3.762 59 HD3 LYS 7 HD1 LYS 7 4.989 0.229 -4.813 60 HE2 LYS 7 HE2 LYS 7 2.940 1.337 -5.558 61 HE3 LYS 7 HE1 LYS 7 3.515 0.182 -6.758 62 HZ1 LYS 7 HZ1 LYS 7 1.315 -0.301 -4.810 63 HZ2 LYS 7 HZ2 LYS 7 1.865 -1.401 -5.975 64 HZ3 LYS 7 HZ3 LYS 7 1.124 0.033 -6.461 65 HA PRO 8 HA PRO 8 7.937 -6.116 -1.570 66 HB2 PRO 8 HB2 PRO 8 10.219 -4.552 -1.512 67 HB3 PRO 8 HB1 PRO 8 9.940 -5.889 -2.644 68 HG2 PRO 8 HG2 PRO 8 9.618 -2.966 -3.058 69 HG3 PRO 8 HG1 PRO 8 10.250 -4.201 -4.167 70 HD2 PRO 8 HD2 PRO 8 7.757 -3.222 -4.435 71 HD3 PRO 8 HD1 PRO 8 8.130 -4.928 -4.780 72 H GLY 9 HN GLY 9 7.690 -5.950 0.543 73 HA2 GLY 9 HA2 GLY 9 7.845 -3.308 1.810 74 HA3 GLY 9 HA1 GLY 9 6.397 -4.276 2.028 75 H ASP 10 HN ASP 10 8.156 -6.748 2.021 76 HA ASP 10 HA ASP 10 8.467 -6.909 4.849 77 HB2 ASP 10 HB2 ASP 10 9.495 -8.794 2.713 78 HB3 ASP 10 HB1 ASP 10 9.405 -9.146 4.433 79 H ASN 11 HN ASN 11 10.731 -6.863 2.140 80 HA ASN 11 HA ASN 11 12.678 -5.496 3.819 81 HB2 ASN 11 HB2 ASN 11 13.226 -7.935 3.938 82 HB3 ASN 11 HB1 ASN 11 13.428 -7.928 2.188 83 HD21 ASN 11 HD21 ASN 11 15.596 -8.474 2.252 84 HD22 ASN 11 HD22 ASN 11 16.813 -7.385 2.819 85 H ALA 12 HN ALA 12 13.189 -3.717 2.716 86 HA ALA 12 HA ALA 12 13.869 -3.804 -0.071 87 HB1 ALA 12 HB1 ALA 12 12.138 -2.336 -0.877 88 HB2 ALA 12 HB2 ALA 12 11.436 -2.217 0.736 89 HB3 ALA 12 HB3 ALA 12 11.390 -3.750 -0.134 90 H THR 13 HN THR 13 14.367 -1.566 -0.873 91 HA THR 13 HA THR 13 16.051 -0.200 0.947 92 HB THR 13 HB THR 13 16.295 1.470 -0.873 93 HG1 THR 13 HG1 THR 13 14.455 -0.186 -2.291 94 HG21 THR 13 HG21 THR 13 17.292 -0.046 -2.511 95 HG22 THR 13 HG22 THR 13 16.421 -1.401 -1.790 96 HG23 THR 13 HG23 THR 13 17.662 -0.558 -0.865 97 HA PRO 14 HA PRO 14 13.390 2.589 3.026 98 HB2 PRO 14 HB2 PRO 14 14.874 4.932 2.844 99 HB3 PRO 14 HB1 PRO 14 15.132 3.661 4.052 100 HG2 PRO 14 HG2 PRO 14 16.583 4.188 1.523 101 HG3 PRO 14 HG1 PRO 14 17.201 3.640 3.101 102 HD2 PRO 14 HD2 PRO 14 16.886 1.922 1.062 103 HD3 PRO 14 HD1 PRO 14 16.574 1.437 2.740 104 H GLU 15 HN GLU 15 14.734 3.719 -0.053 105 HA GLU 15 HA GLU 15 12.797 5.724 -0.514 106 HB2 GLU 15 HB2 GLU 15 14.957 5.619 -1.703 107 HB3 GLU 15 HB1 GLU 15 14.416 4.161 -2.529 108 HG2 GLU 15 HG2 GLU 15 12.604 5.431 -3.583 109 HG3 GLU 15 HG1 GLU 15 13.152 6.886 -2.752 110 H LYS 16 HN LYS 16 12.985 2.311 -1.343 111 HA LYS 16 HA LYS 16 10.628 2.296 -2.947 112 HB2 LYS 16 HB2 LYS 16 12.515 0.624 -3.097 113 HB3 LYS 16 HB1 LYS 16 11.948 -0.051 -1.575 114 HG2 LYS 16 HG2 LYS 16 11.115 -1.401 -3.352 115 HG3 LYS 16 HG1 LYS 16 9.757 -0.502 -2.669 116 HD2 LYS 16 HD2 LYS 16 9.880 1.108 -4.488 117 HD3 LYS 16 HD1 LYS 16 11.287 0.275 -5.153 118 HE2 LYS 16 HE2 LYS 16 9.899 -1.745 -5.456 119 HE3 LYS 16 HE1 LYS 16 8.499 -0.841 -4.881 120 HZ1 LYS 16 HZ1 LYS 16 8.581 -0.917 -7.292 121 HZ2 LYS 16 HZ2 LYS 16 10.105 -0.186 -7.293 122 HZ3 LYS 16 HZ3 LYS 16 8.756 0.673 -6.744 123 H LEU 17 HN LEU 17 11.395 1.480 0.400 124 HA LEU 17 HA LEU 17 8.875 0.543 1.161 125 HB2 LEU 17 HB2 LEU 17 11.060 1.883 2.725 126 HB3 LEU 17 HB1 LEU 17 9.601 1.280 3.477 127 HG LEU 17 HG LEU 17 11.631 -0.373 1.978 128 HD11 LEU 17 HD11 LEU 17 10.981 -0.168 4.911 129 HD12 LEU 17 HD12 LEU 17 12.452 0.396 4.121 130 HD13 LEU 17 HD13 LEU 17 12.094 -1.328 4.188 131 HD21 LEU 17 HD21 LEU 17 10.321 -2.286 2.862 132 HD22 LEU 17 HD22 LEU 17 9.442 -1.321 1.679 133 HD23 LEU 17 HD23 LEU 17 9.086 -1.146 3.398 134 H ALA 18 HN ALA 18 10.129 3.802 0.853 135 HA ALA 18 HA ALA 18 8.053 5.145 2.179 136 HB1 ALA 18 HB1 ALA 18 9.708 6.120 -0.138 137 HB2 ALA 18 HB2 ALA 18 10.170 6.209 1.562 138 HB3 ALA 18 HB3 ALA 18 8.779 7.121 0.977 139 H LYS 19 HN LYS 19 8.458 4.180 -1.201 140 HA LYS 19 HA LYS 19 5.984 5.198 -2.111 141 HB2 LYS 19 HB2 LYS 19 7.786 4.591 -3.653 142 HB3 LYS 19 HB1 LYS 19 7.652 2.909 -3.172 143 HG2 LYS 19 HG2 LYS 19 6.585 3.275 -5.316 144 HG3 LYS 19 HG1 LYS 19 5.394 2.815 -4.101 145 HD2 LYS 19 HD2 LYS 19 4.518 4.608 -5.470 146 HD3 LYS 19 HD1 LYS 19 4.795 5.193 -3.829 147 HE2 LYS 19 HE2 LYS 19 5.543 6.839 -5.442 148 HE3 LYS 19 HE1 LYS 19 6.921 6.186 -4.563 149 HZ1 LYS 19 HZ1 LYS 19 6.063 5.427 -7.301 150 HZ2 LYS 19 HZ2 LYS 19 7.344 4.712 -6.461 151 HZ3 LYS 19 HZ3 LYS 19 7.423 6.345 -6.894 152 H TYR 20 HN TYR 20 6.987 2.150 -0.708 153 HA TYR 20 HA TYR 20 4.592 0.721 -1.017 154 HB2 TYR 20 HB2 TYR 20 6.731 -0.311 -0.363 155 HB3 TYR 20 HB1 TYR 20 6.670 0.537 1.178 156 HD1 TYR 20 HD1 TYR 20 5.133 -2.141 -0.835 157 HD2 TYR 20 HD2 TYR 20 5.337 -0.280 2.986 158 HE1 TYR 20 HE1 TYR 20 3.901 -4.029 0.142 159 HE2 TYR 20 HE2 TYR 20 4.108 -2.169 3.974 160 HH TYR 20 HH TYR 20 2.625 -3.936 3.331 161 H GLN 21 HN GLN 21 5.756 2.820 1.596 162 HA GLN 21 HA GLN 21 3.473 2.577 3.245 163 HB2 GLN 21 HB2 GLN 21 5.517 4.792 3.043 164 HB3 GLN 21 HB1 GLN 21 4.314 4.662 4.316 165 HG2 GLN 21 HG2 GLN 21 5.278 2.588 5.077 166 HG3 GLN 21 HG1 GLN 21 6.421 2.594 3.735 167 HE21 GLN 21 HE21 GLN 21 8.206 2.568 5.078 168 HE22 GLN 21 HE22 GLN 21 8.691 3.943 6.007 169 H ALA 22 HN ALA 22 4.320 4.798 0.644 170 HA ALA 22 HA ALA 22 2.108 6.520 0.908 171 HB1 ALA 22 HB1 ALA 22 3.658 5.833 -1.586 172 HB2 ALA 22 HB2 ALA 22 4.118 7.058 -0.405 173 HB3 ALA 22 HB3 ALA 22 2.638 7.252 -1.347 174 H ASP 23 HN ASP 23 2.619 3.546 -0.899 175 HA ASP 23 HA ASP 23 0.058 3.597 -2.175 176 HB2 ASP 23 HB2 ASP 23 2.078 2.398 -3.071 177 HB3 ASP 23 HB1 ASP 23 1.893 1.221 -1.769 178 H LEU 24 HN LEU 24 1.382 2.227 0.749 179 HA LEU 24 HA LEU 24 -0.838 0.664 1.530 180 HB2 LEU 24 HB2 LEU 24 1.475 0.578 2.519 181 HB3 LEU 24 HB1 LEU 24 1.152 2.114 3.292 182 HG LEU 24 HG LEU 24 0.963 -0.017 4.697 183 HD11 LEU 24 HD11 LEU 24 -1.331 1.932 4.647 184 HD12 LEU 24 HD12 LEU 24 0.213 2.160 5.470 185 HD13 LEU 24 HD13 LEU 24 -0.889 0.888 5.999 186 HD21 LEU 24 HD21 LEU 24 -1.170 -1.168 4.626 187 HD22 LEU 24 HD22 LEU 24 -0.346 -1.305 3.072 188 HD23 LEU 24 HD23 LEU 24 -1.681 -0.173 3.265 189 H ALA 25 HN ALA 25 0.032 4.054 2.065 190 HA ALA 25 HA ALA 25 -2.172 4.792 3.632 191 HB1 ALA 25 HB1 ALA 25 -0.642 6.469 1.651 192 HB2 ALA 25 HB2 ALA 25 -0.190 6.194 3.333 193 HB3 ALA 25 HB3 ALA 25 -1.670 7.073 2.951 194 H LYS 26 HN LYS 26 -1.720 4.713 0.128 195 HA LYS 26 HA LYS 26 -4.223 5.748 -0.606 196 HB2 LYS 26 HB2 LYS 26 -2.364 5.500 -2.188 197 HB3 LYS 26 HB1 LYS 26 -2.482 3.753 -2.067 198 HG2 LYS 26 HG2 LYS 26 -4.677 3.788 -3.076 199 HG3 LYS 26 HG1 LYS 26 -4.653 5.550 -3.117 200 HD2 LYS 26 HD2 LYS 26 -2.688 3.774 -4.560 201 HD3 LYS 26 HD1 LYS 26 -4.116 4.501 -5.299 202 HE2 LYS 26 HE2 LYS 26 -3.243 6.734 -4.736 203 HE3 LYS 26 HE1 LYS 26 -1.801 5.983 -4.057 204 HZ1 LYS 26 HZ1 LYS 26 -1.257 5.100 -6.221 205 HZ2 LYS 26 HZ2 LYS 26 -1.451 6.776 -6.324 206 HZ3 LYS 26 HZ3 LYS 26 -2.671 5.749 -6.884 207 H TYR 27 HN TYR 27 -3.138 2.467 0.077 208 HA TYR 27 HA TYR 27 -5.516 1.103 -0.525 209 HB2 TYR 27 HB2 TYR 27 -3.517 -0.165 -0.190 210 HB3 TYR 27 HB1 TYR 27 -3.268 0.520 1.405 211 HD1 TYR 27 HD1 TYR 27 -5.360 -1.825 -0.545 212 HD2 TYR 27 HD2 TYR 27 -4.261 -0.478 3.336 213 HE1 TYR 27 HE1 TYR 27 -6.527 -3.744 0.442 214 HE2 TYR 27 HE2 TYR 27 -5.429 -2.394 4.333 215 HH TYR 27 HH TYR 27 -7.118 -4.002 3.835 216 H GLN 28 HN GLN 28 -4.380 2.589 2.481 217 HA GLN 28 HA GLN 28 -6.567 1.829 4.075 218 HB2 GLN 28 HB2 GLN 28 -4.682 4.180 4.317 219 HB3 GLN 28 HB1 GLN 28 -5.861 3.744 5.546 220 HG2 GLN 28 HG2 GLN 28 -4.765 1.537 5.769 221 HG3 GLN 28 HG1 GLN 28 -3.548 2.057 4.604 222 HE21 GLN 28 HE21 GLN 28 -3.494 4.790 5.619 223 HE22 GLN 28 HE22 GLN 28 -2.636 4.724 7.115 224 H LYS 29 HN LYS 29 -6.005 4.692 2.076 225 HA LYS 29 HA LYS 29 -8.280 6.129 2.879 226 HB2 LYS 29 HB2 LYS 29 -6.425 7.132 1.595 227 HB3 LYS 29 HB1 LYS 29 -6.905 6.192 0.185 228 HG2 LYS 29 HG2 LYS 29 -9.078 7.337 0.185 229 HG3 LYS 29 HG1 LYS 29 -8.551 8.304 1.564 230 HD2 LYS 29 HD2 LYS 29 -6.765 9.268 0.237 231 HD3 LYS 29 HD1 LYS 29 -7.211 8.252 -1.134 232 HE2 LYS 29 HE2 LYS 29 -8.099 10.484 -1.434 233 HE3 LYS 29 HE1 LYS 29 -9.414 9.338 -1.197 234 HZ1 LYS 29 HZ1 LYS 29 -9.574 10.043 1.101 235 HZ2 LYS 29 HZ2 LYS 29 -9.751 11.368 0.069 236 HZ3 LYS 29 HZ3 LYS 29 -8.292 11.124 0.888 237 H ASP 30 HN ASP 30 -7.780 3.952 0.125 238 HA ASP 30 HA ASP 30 -10.433 4.141 -0.853 239 HB2 ASP 30 HB2 ASP 30 -8.409 3.314 -2.137 240 HB3 ASP 30 HB1 ASP 30 -8.551 1.803 -1.240 241 H LEU 31 HN LEU 31 -8.835 2.021 1.429 242 HA LEU 31 HA LEU 31 -10.873 0.133 1.806 243 HB2 LEU 31 HB2 LEU 31 -8.573 -0.172 2.590 244 HB3 LEU 31 HB1 LEU 31 -8.774 1.146 3.724 245 HG LEU 31 HG LEU 31 -10.422 -0.170 4.976 246 HD11 LEU 31 HD11 LEU 31 -10.689 -2.564 4.468 247 HD12 LEU 31 HD12 LEU 31 -9.784 -2.331 2.973 248 HD13 LEU 31 HD13 LEU 31 -11.340 -1.531 3.198 249 HD21 LEU 31 HD21 LEU 31 -8.077 -0.255 5.594 250 HD22 LEU 31 HD22 LEU 31 -7.807 -1.577 4.458 251 HD23 LEU 31 HD23 LEU 31 -8.843 -1.820 5.866 252 H ALA 32 HN ALA 32 -10.271 3.252 3.331 253 HA ALA 32 HA ALA 32 -12.262 3.136 5.299 254 HB1 ALA 32 HB1 ALA 32 -10.473 4.819 5.243 255 HB2 ALA 32 HB2 ALA 32 -12.072 5.547 5.402 256 HB3 ALA 32 HB3 ALA 32 -11.244 5.567 3.845 257 H ASP 33 HN ASP 33 -12.334 4.138 1.938 258 HA ASP 33 HA ASP 33 -15.024 5.101 2.011 259 HB2 ASP 33 HB2 ASP 33 -13.419 5.963 0.374 260 HB3 ASP 33 HB1 ASP 33 -13.264 4.361 -0.340 261 H TYR 34 HN TYR 34 -13.540 2.024 1.547 262 HA TYR 34 HA TYR 34 -15.690 0.798 0.113 263 HB2 TYR 34 HB2 TYR 34 -13.268 0.053 0.098 264 HB3 TYR 34 HB1 TYR 34 -13.541 -0.596 1.708 265 HD1 TYR 34 HD1 TYR 34 -14.927 -0.789 -1.755 266 HD2 TYR 34 HD2 TYR 34 -14.236 -2.787 1.934 267 HE1 TYR 34 HE1 TYR 34 -15.762 -2.879 -2.734 268 HE2 TYR 34 HE2 TYR 34 -15.067 -4.881 0.965 269 HH TYR 34 HH TYR 34 -16.418 -5.682 -0.826 270 HN1 NH2 35 HN1 NH2 35 -17.583 1.014 1.215 271 HN2 NH2 35 HN2 NH2 35 -17.900 0.286 2.751 Start of MODEL 3 1 H1 ACE 0 HA1 ACE 0 -14.561 -0.417 -4.204 2 H2 ACE 0 HA2 ACE 0 -13.633 -0.886 -2.782 3 H3 ACE 0 HA3 ACE 0 -15.229 -1.590 -3.031 4 HA PRO 1 HA PRO 1 -13.038 -3.319 -1.747 5 HB2 PRO 1 HB2 PRO 1 -12.261 -5.955 -2.191 6 HB3 PRO 1 HB1 PRO 1 -13.790 -5.458 -1.446 7 HG2 PRO 1 HG2 PRO 1 -13.235 -6.297 -4.235 8 HG3 PRO 1 HG1 PRO 1 -14.653 -6.616 -3.215 9 HD2 PRO 1 HD2 PRO 1 -14.708 -4.758 -5.165 10 HD3 PRO 1 HD1 PRO 1 -15.595 -4.544 -3.643 11 HA PRO 2 HA PRO 2 -9.129 -2.335 -3.700 12 HB2 PRO 2 HB2 PRO 2 -7.883 -1.438 -1.457 13 HB3 PRO 2 HB1 PRO 2 -9.081 -0.474 -2.345 14 HG2 PRO 2 HG2 PRO 2 -9.423 -2.086 0.134 15 HG3 PRO 2 HG1 PRO 2 -10.057 -0.475 -0.261 16 HD2 PRO 2 HD2 PRO 2 -11.573 -2.718 -0.432 17 HD3 PRO 2 HD1 PRO 2 -11.805 -1.318 -1.500 18 H THR 3 HN THR 3 -7.312 -3.468 -4.017 19 HA THR 3 HA THR 3 -6.817 -5.808 -2.346 20 HB THR 3 HB THR 3 -5.472 -5.029 -4.935 21 HG1 THR 3 HG1 THR 3 -7.857 -5.309 -5.002 22 HG21 THR 3 HG21 THR 3 -5.779 -7.694 -3.553 23 HG22 THR 3 HG22 THR 3 -4.303 -6.730 -3.613 24 HG23 THR 3 HG23 THR 3 -4.970 -7.414 -5.095 25 H LYS 4 HN LYS 4 -4.883 -6.144 -1.269 26 HA LYS 4 HA LYS 4 -3.452 -3.862 -0.415 27 HB2 LYS 4 HB2 LYS 4 -2.752 -6.796 -0.164 28 HB3 LYS 4 HB1 LYS 4 -1.935 -5.489 0.693 29 HG2 LYS 4 HG2 LYS 4 -4.143 -4.905 1.716 30 HG3 LYS 4 HG1 LYS 4 -4.788 -6.378 0.995 31 HD2 LYS 4 HD2 LYS 4 -2.484 -6.236 2.928 32 HD3 LYS 4 HD1 LYS 4 -4.136 -6.685 3.347 33 HE2 LYS 4 HE2 LYS 4 -2.370 -8.159 1.396 34 HE3 LYS 4 HE1 LYS 4 -2.651 -8.634 3.068 35 HZ1 LYS 4 HZ1 LYS 4 -4.721 -8.450 0.949 36 HZ2 LYS 4 HZ2 LYS 4 -5.002 -8.889 2.556 37 HZ3 LYS 4 HZ3 LYS 4 -4.056 -9.876 1.563 38 HA PRO 5 HA PRO 5 -0.539 -3.352 -3.647 39 HB2 PRO 5 HB2 PRO 5 1.572 -2.646 -1.745 40 HB3 PRO 5 HB1 PRO 5 0.732 -1.614 -2.919 41 HG2 PRO 5 HG2 PRO 5 0.381 -1.367 -0.265 42 HG3 PRO 5 HG1 PRO 5 -0.899 -1.017 -1.452 43 HD2 PRO 5 HD2 PRO 5 -0.537 -3.428 0.282 44 HD3 PRO 5 HD1 PRO 5 -2.031 -2.577 -0.176 45 H THR 6 HN THR 6 0.657 -4.733 -4.764 46 HA THR 6 HA THR 6 1.785 -7.064 -3.572 47 HB THR 6 HB THR 6 2.272 -6.014 -6.357 48 HG1 THR 6 HG1 THR 6 0.033 -7.243 -5.184 49 HG21 THR 6 HG21 THR 6 3.707 -7.877 -5.708 50 HG22 THR 6 HG22 THR 6 2.528 -8.398 -6.912 51 HG23 THR 6 HG23 THR 6 2.293 -8.807 -5.214 52 H LYS 7 HN LYS 7 2.833 -3.905 -4.039 53 HA LYS 7 HA LYS 7 5.561 -4.144 -4.522 54 HB2 LYS 7 HB2 LYS 7 4.127 -2.045 -2.892 55 HB3 LYS 7 HB1 LYS 7 5.732 -1.884 -3.592 56 HG2 LYS 7 HG2 LYS 7 4.794 -2.040 -5.828 57 HG3 LYS 7 HG1 LYS 7 3.177 -2.257 -5.148 58 HD2 LYS 7 HD2 LYS 7 3.328 -0.031 -4.117 59 HD3 LYS 7 HD1 LYS 7 4.938 0.177 -4.814 60 HE2 LYS 7 HE2 LYS 7 2.341 -0.146 -6.318 61 HE3 LYS 7 HE1 LYS 7 3.306 1.324 -6.181 62 HZ1 LYS 7 HZ1 LYS 7 4.100 -1.189 -7.554 63 HZ2 LYS 7 HZ2 LYS 7 5.111 0.148 -7.343 64 HZ3 LYS 7 HZ3 LYS 7 3.719 0.286 -8.288 65 HA PRO 8 HA PRO 8 7.136 -5.887 -0.815 66 HB2 PRO 8 HB2 PRO 8 9.708 -5.029 -0.964 67 HB3 PRO 8 HB1 PRO 8 9.058 -6.295 -2.018 68 HG2 PRO 8 HG2 PRO 8 9.492 -3.409 -2.591 69 HG3 PRO 8 HG1 PRO 8 9.815 -4.823 -3.615 70 HD2 PRO 8 HD2 PRO 8 7.606 -3.267 -3.922 71 HD3 PRO 8 HD1 PRO 8 7.619 -5.008 -4.286 72 H GLY 9 HN GLY 9 7.109 -5.318 1.260 73 HA2 GLY 9 HA2 GLY 9 7.882 -2.575 1.991 74 HA3 GLY 9 HA1 GLY 9 6.343 -3.223 2.530 75 H ASP 10 HN ASP 10 8.493 -5.722 2.446 76 HA ASP 10 HA ASP 10 8.727 -5.649 5.346 77 HB2 ASP 10 HB2 ASP 10 9.304 -7.853 3.359 78 HB3 ASP 10 HB1 ASP 10 9.527 -8.010 5.096 79 H ASN 11 HN ASN 11 10.981 -6.825 2.869 80 HA ASN 11 HA ASN 11 13.159 -5.606 4.431 81 HB2 ASN 11 HB2 ASN 11 13.126 -8.031 2.634 82 HB3 ASN 11 HB1 ASN 11 14.617 -7.276 3.179 83 HD21 ASN 11 HD21 ASN 11 15.278 -9.081 4.317 84 HD22 ASN 11 HD22 ASN 11 14.526 -9.578 5.791 85 H ALA 12 HN ALA 12 11.508 -4.295 2.411 86 HA ALA 12 HA ALA 12 13.122 -3.976 0.061 87 HB1 ALA 12 HB1 ALA 12 10.646 -3.761 0.087 88 HB2 ALA 12 HB2 ALA 12 11.481 -2.391 -0.641 89 HB3 ALA 12 HB3 ALA 12 10.832 -2.262 0.995 90 H THR 13 HN THR 13 13.958 -1.874 -0.623 91 HA THR 13 HA THR 13 15.644 -0.703 1.317 92 HB THR 13 HB THR 13 16.125 0.982 -0.473 93 HG1 THR 13 HG1 THR 13 14.792 -0.484 -2.393 94 HG21 THR 13 HG21 THR 13 17.181 -0.628 -1.996 95 HG22 THR 13 HG22 THR 13 16.207 -1.919 -1.288 96 HG23 THR 13 HG23 THR 13 17.407 -1.079 -0.305 97 HA PRO 14 HA PRO 14 13.213 2.296 3.352 98 HB2 PRO 14 HB2 PRO 14 14.928 4.490 3.228 99 HB3 PRO 14 HB1 PRO 14 15.002 3.204 4.445 100 HG2 PRO 14 HG2 PRO 14 16.597 3.565 1.974 101 HG3 PRO 14 HG1 PRO 14 17.090 2.958 3.575 102 HD2 PRO 14 HD2 PRO 14 16.687 1.275 1.534 103 HD3 PRO 14 HD1 PRO 14 16.221 0.838 3.191 104 H GLU 15 HN GLU 15 14.745 3.363 0.352 105 HA GLU 15 HA GLU 15 12.998 5.519 -0.159 106 HB2 GLU 15 HB2 GLU 15 15.119 5.354 -1.296 107 HB3 GLU 15 HB1 GLU 15 14.656 3.817 -2.015 108 HG2 GLU 15 HG2 GLU 15 12.909 4.932 -3.303 109 HG3 GLU 15 HG1 GLU 15 13.353 6.471 -2.568 110 H LYS 16 HN LYS 16 12.960 2.122 -1.076 111 HA LYS 16 HA LYS 16 10.631 2.261 -2.692 112 HB2 LYS 16 HB2 LYS 16 12.343 0.440 -2.815 113 HB3 LYS 16 HB1 LYS 16 11.797 -0.126 -1.242 114 HG2 LYS 16 HG2 LYS 16 10.816 -1.508 -2.915 115 HG3 LYS 16 HG1 LYS 16 9.543 -0.498 -2.228 116 HD2 LYS 16 HD2 LYS 16 9.608 0.972 -4.128 117 HD3 LYS 16 HD1 LYS 16 11.016 0.133 -4.783 118 HE2 LYS 16 HE2 LYS 16 9.638 -1.919 -4.974 119 HE3 LYS 16 HE1 LYS 16 8.238 -0.989 -4.442 120 HZ1 LYS 16 HZ1 LYS 16 9.847 -0.405 -6.867 121 HZ2 LYS 16 HZ2 LYS 16 8.459 0.417 -6.371 122 HZ3 LYS 16 HZ3 LYS 16 8.354 -1.195 -6.860 123 H LEU 17 HN LEU 17 11.273 1.564 0.694 124 HA LEU 17 HA LEU 17 8.702 0.799 1.467 125 HB2 LEU 17 HB2 LEU 17 10.846 2.226 3.021 126 HB3 LEU 17 HB1 LEU 17 9.393 1.566 3.739 127 HG LEU 17 HG LEU 17 11.573 0.001 2.360 128 HD11 LEU 17 HD11 LEU 17 10.705 0.080 5.244 129 HD12 LEU 17 HD12 LEU 17 12.157 0.833 4.591 130 HD13 LEU 17 HD13 LEU 17 11.987 -0.920 4.565 131 HD21 LEU 17 HD21 LEU 17 9.462 -1.043 1.904 132 HD22 LEU 17 HD22 LEU 17 8.971 -0.886 3.591 133 HD23 LEU 17 HD23 LEU 17 10.291 -1.972 3.154 134 H ALA 18 HN ALA 18 10.170 3.985 1.143 135 HA ALA 18 HA ALA 18 8.081 5.479 2.262 136 HB1 ALA 18 HB1 ALA 18 10.005 6.269 0.084 137 HB2 ALA 18 HB2 ALA 18 10.291 6.413 1.819 138 HB3 ALA 18 HB3 ALA 18 9.027 7.374 1.049 139 H LYS 19 HN LYS 19 8.681 4.374 -1.042 140 HA LYS 19 HA LYS 19 6.365 5.586 -2.146 141 HB2 LYS 19 HB2 LYS 19 8.317 4.874 -3.496 142 HB3 LYS 19 HB1 LYS 19 7.920 3.199 -3.157 143 HG2 LYS 19 HG2 LYS 19 7.164 3.852 -5.370 144 HG3 LYS 19 HG1 LYS 19 5.797 3.453 -4.328 145 HD2 LYS 19 HD2 LYS 19 5.380 5.816 -3.941 146 HD3 LYS 19 HD1 LYS 19 6.785 6.243 -4.918 147 HE2 LYS 19 HE2 LYS 19 5.736 5.248 -6.879 148 HE3 LYS 19 HE1 LYS 19 4.346 4.768 -5.906 149 HZ1 LYS 19 HZ1 LYS 19 3.865 7.086 -5.491 150 HZ2 LYS 19 HZ2 LYS 19 3.928 6.802 -7.156 151 HZ3 LYS 19 HZ3 LYS 19 5.221 7.565 -6.379 152 H TYR 20 HN TYR 20 7.079 2.400 -0.809 153 HA TYR 20 HA TYR 20 4.599 1.204 -1.340 154 HB2 TYR 20 HB2 TYR 20 6.435 -0.174 -0.606 155 HB3 TYR 20 HB1 TYR 20 6.569 0.724 0.905 156 HD1 TYR 20 HD1 TYR 20 4.250 -1.472 -1.013 157 HD2 TYR 20 HD2 TYR 20 5.400 0.004 2.810 158 HE1 TYR 20 HE1 TYR 20 2.747 -3.094 0.057 159 HE2 TYR 20 HE2 TYR 20 3.894 -1.615 3.890 160 HH TYR 20 HH TYR 20 1.958 -2.954 3.393 161 H GLN 21 HN GLN 21 5.718 3.094 1.450 162 HA GLN 21 HA GLN 21 3.342 2.894 2.941 163 HB2 GLN 21 HB2 GLN 21 5.508 4.992 2.925 164 HB3 GLN 21 HB1 GLN 21 4.178 4.988 4.074 165 HG2 GLN 21 HG2 GLN 21 4.882 2.840 4.935 166 HG3 GLN 21 HG1 GLN 21 6.164 2.755 3.729 167 HE21 GLN 21 HE21 GLN 21 7.747 2.576 5.318 168 HE22 GLN 21 HE22 GLN 21 8.238 3.924 6.281 169 H ALA 22 HN ALA 22 4.323 5.046 0.368 170 HA ALA 22 HA ALA 22 2.151 6.852 0.619 171 HB1 ALA 22 HB1 ALA 22 2.805 7.609 -1.621 172 HB2 ALA 22 HB2 ALA 22 3.886 6.222 -1.764 173 HB3 ALA 22 HB3 ALA 22 4.197 7.461 -0.548 174 H ASP 23 HN ASP 23 2.713 3.947 -1.316 175 HA ASP 23 HA ASP 23 0.195 4.117 -2.676 176 HB2 ASP 23 HB2 ASP 23 2.188 2.930 -3.615 177 HB3 ASP 23 HB1 ASP 23 2.001 1.703 -2.359 178 H LEU 24 HN LEU 24 1.433 2.428 0.143 179 HA LEU 24 HA LEU 24 -0.865 0.918 0.757 180 HB2 LEU 24 HB2 LEU 24 1.307 0.531 1.842 181 HB3 LEU 24 HB1 LEU 24 1.213 2.103 2.608 182 HG LEU 24 HG LEU 24 -0.819 1.316 3.836 183 HD11 LEU 24 HD11 LEU 24 -1.328 -1.028 3.917 184 HD12 LEU 24 HD12 LEU 24 -0.008 -1.394 2.808 185 HD13 LEU 24 HD13 LEU 24 -1.406 -0.484 2.242 186 HD21 LEU 24 HD21 LEU 24 1.693 -0.297 4.257 187 HD22 LEU 24 HD22 LEU 24 0.423 -0.019 5.448 188 HD23 LEU 24 HD23 LEU 24 1.398 1.331 4.867 189 H ALA 25 HN ALA 25 0.090 4.231 1.510 190 HA ALA 25 HA ALA 25 -2.022 4.891 3.227 191 HB1 ALA 25 HB1 ALA 25 -0.037 6.291 2.911 192 HB2 ALA 25 HB2 ALA 25 -1.527 7.206 2.672 193 HB3 ALA 25 HB3 ALA 25 -0.580 6.680 1.279 194 H LYS 26 HN LYS 26 -1.747 4.955 -0.283 195 HA LYS 26 HA LYS 26 -4.294 6.006 -0.844 196 HB2 LYS 26 HB2 LYS 26 -2.534 5.841 -2.540 197 HB3 LYS 26 HB1 LYS 26 -2.587 4.091 -2.451 198 HG2 LYS 26 HG2 LYS 26 -3.733 5.017 -4.430 199 HG3 LYS 26 HG1 LYS 26 -4.782 4.042 -3.401 200 HD2 LYS 26 HD2 LYS 26 -5.782 6.019 -2.460 201 HD3 LYS 26 HD1 LYS 26 -4.636 7.053 -3.314 202 HE2 LYS 26 HE2 LYS 26 -6.900 6.934 -4.359 203 HE3 LYS 26 HE1 LYS 26 -5.577 6.473 -5.428 204 HZ1 LYS 26 HZ1 LYS 26 -7.556 4.997 -5.520 205 HZ2 LYS 26 HZ2 LYS 26 -7.235 4.512 -3.928 206 HZ3 LYS 26 HZ3 LYS 26 -6.116 4.192 -5.160 207 H TYR 27 HN TYR 27 -3.139 2.694 -0.395 208 HA TYR 27 HA TYR 27 -5.583 1.374 -0.833 209 HB2 TYR 27 HB2 TYR 27 -3.609 0.046 -0.808 210 HB3 TYR 27 HB1 TYR 27 -3.140 0.648 0.772 211 HD1 TYR 27 HD1 TYR 27 -5.648 -1.463 -0.969 212 HD2 TYR 27 HD2 TYR 27 -3.797 -0.494 2.736 213 HE1 TYR 27 HE1 TYR 27 -6.728 -3.404 0.070 214 HE2 TYR 27 HE2 TYR 27 -4.874 -2.438 3.783 215 HH TYR 27 HH TYR 27 -6.719 -3.920 3.475 216 H GLN 28 HN GLN 28 -4.166 2.785 2.072 217 HA GLN 28 HA GLN 28 -6.057 1.854 3.917 218 HB2 GLN 28 HB2 GLN 28 -4.455 4.424 3.975 219 HB3 GLN 28 HB1 GLN 28 -5.325 3.749 5.345 220 HG2 GLN 28 HG2 GLN 28 -3.881 1.774 5.302 221 HG3 GLN 28 HG1 GLN 28 -3.015 2.436 3.914 222 HE21 GLN 28 HE21 GLN 28 -1.985 1.719 6.526 223 HE22 GLN 28 HE22 GLN 28 -1.282 3.156 7.187 224 H LYS 29 HN LYS 29 -5.998 4.735 1.881 225 HA LYS 29 HA LYS 29 -8.337 5.942 2.862 226 HB2 LYS 29 HB2 LYS 29 -6.775 7.163 1.451 227 HB3 LYS 29 HB1 LYS 29 -7.102 6.079 0.103 228 HG2 LYS 29 HG2 LYS 29 -9.430 6.861 0.058 229 HG3 LYS 29 HG1 LYS 29 -9.071 7.969 1.382 230 HD2 LYS 29 HD2 LYS 29 -7.667 8.008 -1.287 231 HD3 LYS 29 HD1 LYS 29 -9.053 9.020 -0.885 232 HE2 LYS 29 HE2 LYS 29 -6.402 9.012 0.554 233 HE3 LYS 29 HE1 LYS 29 -6.932 10.219 -0.614 234 HZ1 LYS 29 HZ1 LYS 29 -8.227 9.646 1.995 235 HZ2 LYS 29 HZ2 LYS 29 -8.758 10.788 0.876 236 HZ3 LYS 29 HZ3 LYS 29 -7.267 10.990 1.645 237 H ASP 30 HN ASP 30 -7.828 3.777 0.089 238 HA ASP 30 HA ASP 30 -10.521 3.540 -0.668 239 HB2 ASP 30 HB2 ASP 30 -8.138 1.732 -1.031 240 HB3 ASP 30 HB1 ASP 30 -9.736 1.272 -1.608 241 H LEU 31 HN LEU 31 -8.551 1.711 1.587 242 HA LEU 31 HA LEU 31 -10.384 -0.326 2.203 243 HB2 LEU 31 HB2 LEU 31 -7.948 -0.325 2.739 244 HB3 LEU 31 HB1 LEU 31 -8.255 0.876 3.977 245 HG LEU 31 HG LEU 31 -9.683 -0.758 5.172 246 HD11 LEU 31 HD11 LEU 31 -9.521 -3.131 4.532 247 HD12 LEU 31 HD12 LEU 31 -8.694 -2.658 3.049 248 HD13 LEU 31 HD13 LEU 31 -10.364 -2.164 3.324 249 HD21 LEU 31 HD21 LEU 31 -6.857 -1.608 4.572 250 HD22 LEU 31 HD22 LEU 31 -7.816 -2.168 5.942 251 HD23 LEU 31 HD23 LEU 31 -7.375 -0.466 5.812 252 H ALA 32 HN ALA 32 -9.717 2.757 3.810 253 HA ALA 32 HA ALA 32 -11.622 2.512 5.859 254 HB1 ALA 32 HB1 ALA 32 -11.357 4.910 6.140 255 HB2 ALA 32 HB2 ALA 32 -10.570 5.018 4.566 256 HB3 ALA 32 HB3 ALA 32 -9.791 4.141 5.883 257 H ASP 33 HN ASP 33 -11.776 3.844 2.614 258 HA ASP 33 HA ASP 33 -14.395 4.885 2.774 259 HB2 ASP 33 HB2 ASP 33 -12.865 5.591 1.020 260 HB3 ASP 33 HB1 ASP 33 -12.785 3.953 0.386 261 H TYR 34 HN TYR 34 -13.107 1.742 1.964 262 HA TYR 34 HA TYR 34 -15.529 0.615 0.985 263 HB2 TYR 34 HB2 TYR 34 -13.275 -0.270 0.452 264 HB3 TYR 34 HB1 TYR 34 -13.089 -0.760 2.130 265 HD1 TYR 34 HD1 TYR 34 -15.131 -1.330 -0.909 266 HD2 TYR 34 HD2 TYR 34 -13.889 -2.839 2.863 267 HE1 TYR 34 HE1 TYR 34 -16.164 -3.490 -1.443 268 HE2 TYR 34 HE2 TYR 34 -14.919 -5.005 2.344 269 HH TYR 34 HH TYR 34 -16.769 -5.851 0.862 270 HN1 NH2 35 HN1 NH2 35 -14.029 0.881 4.122 271 HN2 NH2 35 HN2 NH2 35 -15.313 0.162 5.028 Start of MODEL 4 1 H1 ACE 0 HA1 ACE 0 -14.125 0.557 -4.575 2 H2 ACE 0 HA2 ACE 0 -13.117 0.170 -3.183 3 H3 ACE 0 HA3 ACE 0 -14.653 -0.673 -3.387 4 HA PRO 1 HA PRO 1 -12.767 -2.380 -2.094 5 HB2 PRO 1 HB2 PRO 1 -11.558 -4.846 -2.622 6 HB3 PRO 1 HB1 PRO 1 -13.226 -4.622 -2.065 7 HG2 PRO 1 HG2 PRO 1 -12.204 -5.090 -4.815 8 HG3 PRO 1 HG1 PRO 1 -13.675 -5.704 -4.028 9 HD2 PRO 1 HD2 PRO 1 -13.803 -3.694 -5.792 10 HD3 PRO 1 HD1 PRO 1 -14.837 -3.710 -4.346 11 HA PRO 2 HA PRO 2 -8.629 -0.902 -2.769 12 HB2 PRO 2 HB2 PRO 2 -7.638 -1.278 -0.252 13 HB3 PRO 2 HB1 PRO 2 -8.743 0.049 -0.672 14 HG2 PRO 2 HG2 PRO 2 -9.343 -2.563 0.627 15 HG3 PRO 2 HG1 PRO 2 -9.942 -0.942 1.022 16 HD2 PRO 2 HD2 PRO 2 -11.432 -2.694 -0.381 17 HD3 PRO 2 HD1 PRO 2 -11.501 -0.946 -0.681 18 H THR 3 HN THR 3 -6.795 -1.812 -3.490 19 HA THR 3 HA THR 3 -6.424 -4.674 -3.065 20 HB THR 3 HB THR 3 -4.984 -2.853 -4.994 21 HG1 THR 3 HG1 THR 3 -7.402 -4.314 -5.184 22 HG21 THR 3 HG21 THR 3 -5.276 -5.858 -4.925 23 HG22 THR 3 HG22 THR 3 -3.833 -4.963 -4.451 24 HG23 THR 3 HG23 THR 3 -4.383 -4.923 -6.126 25 H LYS 4 HN LYS 4 -4.896 -5.432 -1.775 26 HA LYS 4 HA LYS 4 -3.236 -3.779 -0.217 27 HB2 LYS 4 HB2 LYS 4 -3.087 -6.740 -0.808 28 HB3 LYS 4 HB1 LYS 4 -2.103 -5.927 0.408 29 HG2 LYS 4 HG2 LYS 4 -4.036 -5.366 1.689 30 HG3 LYS 4 HG1 LYS 4 -5.110 -5.945 0.415 31 HD2 LYS 4 HD2 LYS 4 -4.227 -8.213 0.723 32 HD3 LYS 4 HD1 LYS 4 -3.180 -7.619 2.013 33 HE2 LYS 4 HE2 LYS 4 -5.084 -7.013 3.350 34 HE3 LYS 4 HE1 LYS 4 -6.185 -7.427 2.039 35 HZ1 LYS 4 HZ1 LYS 4 -6.086 -9.175 3.693 36 HZ2 LYS 4 HZ2 LYS 4 -4.417 -9.331 3.475 37 HZ3 LYS 4 HZ3 LYS 4 -5.475 -9.728 2.217 38 HA PRO 5 HA PRO 5 0.018 -2.791 -3.054 39 HB2 PRO 5 HB2 PRO 5 2.062 -2.711 -1.149 40 HB3 PRO 5 HB1 PRO 5 1.021 -1.350 -1.611 41 HG2 PRO 5 HG2 PRO 5 0.829 -3.166 0.729 42 HG3 PRO 5 HG1 PRO 5 0.456 -1.432 0.594 43 HD2 PRO 5 HD2 PRO 5 -1.494 -3.277 0.673 44 HD3 PRO 5 HD1 PRO 5 -1.637 -1.815 -0.333 45 H THR 6 HN THR 6 0.606 -4.365 -4.346 46 HA THR 6 HA THR 6 1.587 -6.893 -3.403 47 HB THR 6 HB THR 6 1.605 -5.884 -6.242 48 HG1 THR 6 HG1 THR 6 -0.526 -6.661 -4.584 49 HG21 THR 6 HG21 THR 6 2.770 -7.995 -5.848 50 HG22 THR 6 HG22 THR 6 1.297 -8.258 -6.780 51 HG23 THR 6 HG23 THR 6 1.336 -8.648 -5.061 52 H LYS 7 HN LYS 7 2.887 -3.868 -4.179 53 HA LYS 7 HA LYS 7 5.429 -4.498 -5.159 54 HB2 LYS 7 HB2 LYS 7 4.562 -2.171 -3.440 55 HB3 LYS 7 HB1 LYS 7 6.082 -2.264 -4.314 56 HG2 LYS 7 HG2 LYS 7 3.347 -2.297 -5.576 57 HG3 LYS 7 HG1 LYS 7 4.418 -0.896 -5.478 58 HD2 LYS 7 HD2 LYS 7 6.086 -2.047 -6.831 59 HD3 LYS 7 HD1 LYS 7 5.076 -3.493 -6.879 60 HE2 LYS 7 HE2 LYS 7 4.389 -0.794 -8.043 61 HE3 LYS 7 HE1 LYS 7 4.877 -2.225 -8.950 62 HZ1 LYS 7 HZ1 LYS 7 2.504 -1.991 -9.018 63 HZ2 LYS 7 HZ2 LYS 7 2.406 -1.919 -7.332 64 HZ3 LYS 7 HZ3 LYS 7 2.888 -3.354 -8.090 65 HA PRO 8 HA PRO 8 7.705 -6.353 -1.853 66 HB2 PRO 8 HB2 PRO 8 9.813 -4.341 -2.440 67 HB3 PRO 8 HB1 PRO 8 9.922 -6.110 -2.383 68 HG2 PRO 8 HG2 PRO 8 9.934 -4.788 -4.694 69 HG3 PRO 8 HG1 PRO 8 9.164 -6.378 -4.521 70 HD2 PRO 8 HD2 PRO 8 7.901 -3.693 -4.767 71 HD3 PRO 8 HD1 PRO 8 7.299 -5.284 -5.279 72 H GLY 9 HN GLY 9 7.454 -6.041 0.234 73 HA2 GLY 9 HA2 GLY 9 7.911 -3.347 1.340 74 HA3 GLY 9 HA1 GLY 9 6.491 -4.278 1.796 75 H ASP 10 HN ASP 10 9.127 -6.262 1.260 76 HA ASP 10 HA ASP 10 9.496 -6.575 4.152 77 HB2 ASP 10 HB2 ASP 10 10.228 -8.489 1.927 78 HB3 ASP 10 HB1 ASP 10 10.368 -8.808 3.649 79 H ASN 11 HN ASN 11 11.527 -7.098 1.280 80 HA ASN 11 HA ASN 11 13.855 -6.335 2.869 81 HB2 ASN 11 HB2 ASN 11 15.199 -7.388 1.147 82 HB3 ASN 11 HB1 ASN 11 13.906 -8.480 1.623 83 HD21 ASN 11 HD21 ASN 11 12.265 -8.946 0.180 84 HD22 ASN 11 HD22 ASN 11 12.362 -8.540 -1.497 85 H ALA 12 HN ALA 12 11.760 -4.697 1.053 86 HA ALA 12 HA ALA 12 13.398 -3.318 -0.793 87 HB1 ALA 12 HB1 ALA 12 10.793 -2.435 0.436 88 HB2 ALA 12 HB2 ALA 12 10.957 -3.446 -0.999 89 HB3 ALA 12 HB3 ALA 12 11.537 -1.781 -1.022 90 H THR 13 HN THR 13 14.446 -1.380 -0.645 91 HA THR 13 HA THR 13 15.594 -0.683 1.823 92 HB THR 13 HB THR 13 16.471 1.305 0.575 93 HG1 THR 13 HG1 THR 13 15.995 1.329 -1.703 94 HG21 THR 13 HG21 THR 13 17.836 -0.008 -0.978 95 HG22 THR 13 HG22 THR 13 16.715 -1.362 -0.811 96 HG23 THR 13 HG23 THR 13 17.663 -0.824 0.576 97 HA PRO 14 HA PRO 14 12.853 2.152 3.798 98 HB2 PRO 14 HB2 PRO 14 14.587 4.299 4.243 99 HB3 PRO 14 HB1 PRO 14 14.407 2.893 5.305 100 HG2 PRO 14 HG2 PRO 14 16.466 3.456 3.248 101 HG3 PRO 14 HG1 PRO 14 16.619 2.659 4.835 102 HD2 PRO 14 HD2 PRO 14 16.606 1.220 2.581 103 HD3 PRO 14 HD1 PRO 14 15.807 0.628 4.049 104 H GLU 15 HN GLU 15 14.971 3.544 1.339 105 HA GLU 15 HA GLU 15 13.396 5.807 0.748 106 HB2 GLU 15 HB2 GLU 15 15.770 5.555 0.109 107 HB3 GLU 15 HB1 GLU 15 15.317 4.294 -1.028 108 HG2 GLU 15 HG2 GLU 15 13.928 5.963 -2.240 109 HG3 GLU 15 HG1 GLU 15 14.556 7.202 -1.153 110 H LYS 16 HN LYS 16 13.493 2.536 -0.517 111 HA LYS 16 HA LYS 16 11.614 2.988 -2.621 112 HB2 LYS 16 HB2 LYS 16 13.401 1.231 -2.626 113 HB3 LYS 16 HB1 LYS 16 12.506 0.384 -1.376 114 HG2 LYS 16 HG2 LYS 16 10.709 -0.076 -2.855 115 HG3 LYS 16 HG1 LYS 16 11.372 1.003 -4.088 116 HD2 LYS 16 HD2 LYS 16 13.343 -0.457 -4.277 117 HD3 LYS 16 HD1 LYS 16 12.639 -1.545 -3.083 118 HE2 LYS 16 HE2 LYS 16 11.380 -0.845 -5.729 119 HE3 LYS 16 HE1 LYS 16 12.320 -2.301 -5.420 120 HZ1 LYS 16 HZ1 LYS 16 9.913 -2.651 -5.254 121 HZ2 LYS 16 HZ2 LYS 16 9.846 -1.560 -3.966 122 HZ3 LYS 16 HZ3 LYS 16 10.718 -3.000 -3.810 123 H LEU 17 HN LEU 17 11.492 1.721 0.658 124 HA LEU 17 HA LEU 17 8.847 0.821 0.654 125 HB2 LEU 17 HB2 LEU 17 10.588 1.865 2.869 126 HB3 LEU 17 HB1 LEU 17 8.984 1.232 3.152 127 HG LEU 17 HG LEU 17 11.316 -0.305 2.008 128 HD11 LEU 17 HD11 LEU 17 9.938 -0.483 4.682 129 HD12 LEU 17 HD12 LEU 17 11.546 0.173 4.383 130 HD13 LEU 17 HD13 LEU 17 11.230 -1.539 4.108 131 HD21 LEU 17 HD21 LEU 17 8.486 -1.142 2.616 132 HD22 LEU 17 HD22 LEU 17 9.808 -2.260 2.289 133 HD23 LEU 17 HD23 LEU 17 9.284 -1.132 1.042 134 H ALA 18 HN ALA 18 10.121 4.026 0.704 135 HA ALA 18 HA ALA 18 7.976 5.369 1.924 136 HB1 ALA 18 HB1 ALA 18 9.824 6.375 -0.228 137 HB2 ALA 18 HB2 ALA 18 10.157 6.406 1.503 138 HB3 ALA 18 HB3 ALA 18 8.833 7.366 0.842 139 H LYS 19 HN LYS 19 8.583 4.393 -1.403 140 HA LYS 19 HA LYS 19 6.195 5.589 -2.429 141 HB2 LYS 19 HB2 LYS 19 8.246 5.109 -3.774 142 HB3 LYS 19 HB1 LYS 19 7.885 3.397 -3.638 143 HG2 LYS 19 HG2 LYS 19 5.956 3.592 -4.970 144 HG3 LYS 19 HG1 LYS 19 5.952 5.352 -4.842 145 HD2 LYS 19 HD2 LYS 19 6.752 4.618 -7.037 146 HD3 LYS 19 HD1 LYS 19 8.017 5.461 -6.142 147 HE2 LYS 19 HE2 LYS 19 8.948 3.277 -5.469 148 HE3 LYS 19 HE1 LYS 19 7.719 2.478 -6.444 149 HZ1 LYS 19 HZ1 LYS 19 9.767 2.616 -7.660 150 HZ2 LYS 19 HZ2 LYS 19 9.849 4.288 -7.440 151 HZ3 LYS 19 HZ3 LYS 19 8.627 3.623 -8.397 152 H TYR 20 HN TYR 20 7.122 2.465 -1.179 153 HA TYR 20 HA TYR 20 4.761 1.041 -1.754 154 HB2 TYR 20 HB2 TYR 20 6.780 -0.093 -1.012 155 HB3 TYR 20 HB1 TYR 20 6.734 0.767 0.523 156 HD1 TYR 20 HD1 TYR 20 5.092 -1.844 -1.501 157 HD2 TYR 20 HD2 TYR 20 5.368 -0.003 2.324 158 HE1 TYR 20 HE1 TYR 20 3.778 -3.675 -0.534 159 HE2 TYR 20 HE2 TYR 20 4.054 -1.837 3.300 160 HH TYR 20 HH TYR 20 2.417 -3.530 2.559 161 H GLN 21 HN GLN 21 5.719 3.047 1.001 162 HA GLN 21 HA GLN 21 3.397 2.692 2.542 163 HB2 GLN 21 HB2 GLN 21 5.385 4.954 2.420 164 HB3 GLN 21 HB1 GLN 21 4.070 4.897 3.583 165 HG2 GLN 21 HG2 GLN 21 4.942 2.867 4.540 166 HG3 GLN 21 HG1 GLN 21 6.199 2.793 3.307 167 HE21 GLN 21 HE21 GLN 21 7.819 2.804 4.875 168 HE22 GLN 21 HE22 GLN 21 8.242 4.244 5.738 169 H ALA 22 HN ALA 22 4.146 4.855 -0.102 170 HA ALA 22 HA ALA 22 1.896 6.528 0.131 171 HB1 ALA 22 HB1 ALA 22 3.447 5.784 -2.345 172 HB2 ALA 22 HB2 ALA 22 3.852 7.089 -1.232 173 HB3 ALA 22 HB3 ALA 22 2.363 7.164 -2.175 174 H ASP 23 HN ASP 23 2.432 3.451 -1.487 175 HA ASP 23 HA ASP 23 -0.157 3.370 -2.718 176 HB2 ASP 23 HB2 ASP 23 1.881 2.115 -3.542 177 HB3 ASP 23 HB1 ASP 23 1.691 1.033 -2.162 178 H LEU 24 HN LEU 24 1.312 2.056 0.197 179 HA LEU 24 HA LEU 24 -0.910 0.601 1.151 180 HB2 LEU 24 HB2 LEU 24 1.438 0.406 1.990 181 HB3 LEU 24 HB1 LEU 24 1.276 1.983 2.724 182 HG LEU 24 HG LEU 24 1.072 -0.095 4.216 183 HD11 LEU 24 HD11 LEU 24 -0.585 0.992 5.644 184 HD12 LEU 24 HD12 LEU 24 -1.046 2.038 4.301 185 HD13 LEU 24 HD13 LEU 24 0.575 2.147 4.984 186 HD21 LEU 24 HD21 LEU 24 -1.684 -0.088 3.000 187 HD22 LEU 24 HD22 LEU 24 -1.179 -1.029 4.402 188 HD23 LEU 24 HD23 LEU 24 -0.471 -1.355 2.821 189 H ALA 25 HN ALA 25 0.057 3.975 1.468 190 HA ALA 25 HA ALA 25 -1.936 4.838 3.230 191 HB1 ALA 25 HB1 ALA 25 -0.646 6.370 0.980 192 HB2 ALA 25 HB2 ALA 25 0.011 6.182 2.607 193 HB3 ALA 25 HB3 ALA 25 -1.496 7.065 2.361 194 H LYS 26 HN LYS 26 -1.921 4.529 -0.293 195 HA LYS 26 HA LYS 26 -4.521 5.525 -0.736 196 HB2 LYS 26 HB2 LYS 26 -3.011 5.286 -2.605 197 HB3 LYS 26 HB1 LYS 26 -2.864 3.558 -2.324 198 HG2 LYS 26 HG2 LYS 26 -5.153 3.199 -2.956 199 HG3 LYS 26 HG1 LYS 26 -5.424 4.936 -3.100 200 HD2 LYS 26 HD2 LYS 26 -3.974 5.081 -4.986 201 HD3 LYS 26 HD1 LYS 26 -3.407 3.426 -4.751 202 HE2 LYS 26 HE2 LYS 26 -5.064 3.676 -6.596 203 HE3 LYS 26 HE1 LYS 26 -5.549 2.536 -5.344 204 HZ1 LYS 26 HZ1 LYS 26 -6.491 5.348 -5.536 205 HZ2 LYS 26 HZ2 LYS 26 -7.011 4.191 -4.410 206 HZ3 LYS 26 HZ3 LYS 26 -7.363 3.994 -6.054 207 H TYR 27 HN TYR 27 -3.280 2.294 -0.047 208 HA TYR 27 HA TYR 27 -5.693 0.888 -0.280 209 HB2 TYR 27 HB2 TYR 27 -3.555 -0.282 -0.078 210 HB3 TYR 27 HB1 TYR 27 -3.334 0.362 1.543 211 HD1 TYR 27 HD1 TYR 27 -5.382 -1.927 -0.501 212 HD2 TYR 27 HD2 TYR 27 -4.328 -0.709 3.436 213 HE1 TYR 27 HE1 TYR 27 -6.547 -3.881 0.410 214 HE2 TYR 27 HE2 TYR 27 -5.497 -2.665 4.358 215 HH TYR 27 HH TYR 27 -7.215 -4.244 3.758 216 H GLN 28 HN GLN 28 -4.243 2.594 2.454 217 HA GLN 28 HA GLN 28 -6.186 1.990 4.383 218 HB2 GLN 28 HB2 GLN 28 -4.473 4.466 4.068 219 HB3 GLN 28 HB1 GLN 28 -5.424 4.098 5.498 220 HG2 GLN 28 HG2 GLN 28 -4.086 2.113 5.911 221 HG3 GLN 28 HG1 GLN 28 -3.171 2.404 4.430 222 HE21 GLN 28 HE21 GLN 28 -2.268 2.257 7.218 223 HE22 GLN 28 HE22 GLN 28 -1.457 3.751 7.524 224 H LYS 29 HN LYS 29 -5.927 4.698 2.123 225 HA LYS 29 HA LYS 29 -8.184 6.102 3.025 226 HB2 LYS 29 HB2 LYS 29 -6.397 7.095 1.651 227 HB3 LYS 29 HB1 LYS 29 -6.918 6.121 0.280 228 HG2 LYS 29 HG2 LYS 29 -9.016 7.280 0.180 229 HG3 LYS 29 HG1 LYS 29 -8.645 8.161 1.664 230 HD2 LYS 29 HD2 LYS 29 -6.735 9.219 0.541 231 HD3 LYS 29 HD1 LYS 29 -7.142 8.359 -0.944 232 HE2 LYS 29 HE2 LYS 29 -9.248 9.506 -1.092 233 HE3 LYS 29 HE1 LYS 29 -8.992 10.263 0.479 234 HZ1 LYS 29 HZ1 LYS 29 -7.139 11.481 -0.421 235 HZ2 LYS 29 HZ2 LYS 29 -8.509 11.758 -1.378 236 HZ3 LYS 29 HZ3 LYS 29 -7.299 10.707 -1.917 237 H ASP 30 HN ASP 30 -7.795 3.856 0.291 238 HA ASP 30 HA ASP 30 -10.525 3.892 -0.446 239 HB2 ASP 30 HB2 ASP 30 -8.229 2.073 -1.057 240 HB3 ASP 30 HB1 ASP 30 -9.869 1.569 -1.471 241 H LEU 31 HN LEU 31 -8.697 1.972 1.840 242 HA LEU 31 HA LEU 31 -10.666 0.036 2.416 243 HB2 LEU 31 HB2 LEU 31 -8.253 -0.052 3.101 244 HB3 LEU 31 HB1 LEU 31 -8.598 1.175 4.301 245 HG LEU 31 HG LEU 31 -10.188 -0.396 5.391 246 HD11 LEU 31 HD11 LEU 31 -10.015 -2.785 4.805 247 HD12 LEU 31 HD12 LEU 31 -9.064 -2.348 3.387 248 HD13 LEU 31 HD13 LEU 31 -10.742 -1.822 3.522 249 HD21 LEU 31 HD21 LEU 31 -8.443 -1.790 6.384 250 HD22 LEU 31 HD22 LEU 31 -7.901 -0.123 6.184 251 HD23 LEU 31 HD23 LEU 31 -7.355 -1.369 5.060 252 H ALA 32 HN ALA 32 -9.997 3.211 3.787 253 HA ALA 32 HA ALA 32 -11.992 3.194 5.770 254 HB1 ALA 32 HB1 ALA 32 -11.710 5.617 5.785 255 HB2 ALA 32 HB2 ALA 32 -10.821 5.523 4.264 256 HB3 ALA 32 HB3 ALA 32 -10.150 4.795 5.724 257 H ASP 33 HN ASP 33 -12.006 4.055 2.377 258 HA ASP 33 HA ASP 33 -14.652 5.137 2.375 259 HB2 ASP 33 HB2 ASP 33 -13.076 5.874 0.692 260 HB3 ASP 33 HB1 ASP 33 -12.850 4.225 0.123 261 H TYR 34 HN TYR 34 -13.228 2.011 1.675 262 HA TYR 34 HA TYR 34 -15.689 0.882 0.685 263 HB2 TYR 34 HB2 TYR 34 -13.365 0.224 -0.072 264 HB3 TYR 34 HB1 TYR 34 -13.170 -0.575 1.484 265 HD1 TYR 34 HD1 TYR 34 -15.510 -0.505 -1.435 266 HD2 TYR 34 HD2 TYR 34 -13.702 -2.799 1.653 267 HE1 TYR 34 HE1 TYR 34 -16.563 -2.535 -2.333 268 HE2 TYR 34 HE2 TYR 34 -14.745 -4.830 0.769 269 HH TYR 34 HH TYR 34 -16.230 -4.961 -2.298 270 HN1 NH2 35 HN1 NH2 35 -17.264 0.632 2.126 271 HN2 NH2 35 HN2 NH2 35 -17.110 -0.126 3.671 Start of MODEL 5 1 H1 ACE 0 HA1 ACE 0 -13.072 -0.114 -2.653 2 H2 ACE 0 HA2 ACE 0 -14.405 -1.269 -2.644 3 H3 ACE 0 HA3 ACE 0 -14.474 0.107 -3.741 4 HA PRO 1 HA PRO 1 -12.293 -2.815 -2.013 5 HB2 PRO 1 HB2 PRO 1 -10.838 -4.954 -3.056 6 HB3 PRO 1 HB1 PRO 1 -12.444 -5.075 -2.320 7 HG2 PRO 1 HG2 PRO 1 -11.690 -4.982 -5.184 8 HG3 PRO 1 HG1 PRO 1 -12.982 -5.892 -4.372 9 HD2 PRO 1 HD2 PRO 1 -13.512 -3.670 -5.794 10 HD3 PRO 1 HD1 PRO 1 -14.417 -4.077 -4.319 11 HA PRO 2 HA PRO 2 -8.617 -0.452 -2.831 12 HB2 PRO 2 HB2 PRO 2 -7.294 -1.134 -0.489 13 HB3 PRO 2 HB1 PRO 2 -8.498 0.162 -0.628 14 HG2 PRO 2 HG2 PRO 2 -8.816 -2.602 0.401 15 HG3 PRO 2 HG1 PRO 2 -9.542 -1.088 0.968 16 HD2 PRO 2 HD2 PRO 2 -10.931 -2.861 -0.495 17 HD3 PRO 2 HD1 PRO 2 -11.195 -1.113 -0.644 18 H THR 3 HN THR 3 -6.563 -0.821 -3.609 19 HA THR 3 HA THR 3 -5.946 -3.551 -4.270 20 HB THR 3 HB THR 3 -4.324 -1.067 -4.833 21 HG1 THR 3 HG1 THR 3 -6.710 -1.629 -5.723 22 HG21 THR 3 HG21 THR 3 -4.337 -3.798 -6.118 23 HG22 THR 3 HG22 THR 3 -3.063 -3.135 -5.095 24 HG23 THR 3 HG23 THR 3 -3.395 -2.413 -6.670 25 H LYS 4 HN LYS 4 -4.938 -4.837 -2.895 26 HA LYS 4 HA LYS 4 -3.445 -3.975 -0.666 27 HB2 LYS 4 HB2 LYS 4 -3.483 -6.625 -2.118 28 HB3 LYS 4 HB1 LYS 4 -2.658 -6.356 -0.585 29 HG2 LYS 4 HG2 LYS 4 -4.774 -5.827 0.482 30 HG3 LYS 4 HG1 LYS 4 -5.615 -6.022 -1.055 31 HD2 LYS 4 HD2 LYS 4 -4.020 -8.206 0.273 32 HD3 LYS 4 HD1 LYS 4 -5.757 -7.991 0.494 33 HE2 LYS 4 HE2 LYS 4 -4.412 -8.402 -2.175 34 HE3 LYS 4 HE1 LYS 4 -5.151 -9.688 -1.225 35 HZ1 LYS 4 HZ1 LYS 4 -6.579 -7.298 -2.261 36 HZ2 LYS 4 HZ2 LYS 4 -7.271 -8.576 -1.399 37 HZ3 LYS 4 HZ3 LYS 4 -6.639 -8.844 -2.941 38 HA PRO 5 HA PRO 5 0.095 -2.421 -2.805 39 HB2 PRO 5 HB2 PRO 5 1.876 -2.745 -0.670 40 HB3 PRO 5 HB1 PRO 5 0.866 -1.318 -0.977 41 HG2 PRO 5 HG2 PRO 5 0.406 -3.594 0.875 42 HG3 PRO 5 HG1 PRO 5 0.029 -1.867 1.075 43 HD2 PRO 5 HD2 PRO 5 -1.897 -3.629 0.501 44 HD3 PRO 5 HD1 PRO 5 -1.900 -1.999 -0.220 45 H THR 6 HN THR 6 0.828 -3.712 -4.321 46 HA THR 6 HA THR 6 1.823 -6.362 -3.805 47 HB THR 6 HB THR 6 2.005 -4.811 -6.380 48 HG1 THR 6 HG1 THR 6 -0.197 -5.794 -5.024 49 HG21 THR 6 HG21 THR 6 3.235 -6.924 -6.321 50 HG22 THR 6 HG22 THR 6 1.844 -7.039 -7.399 51 HG23 THR 6 HG23 THR 6 1.778 -7.764 -5.792 52 H LYS 7 HN LYS 7 3.072 -3.248 -3.753 53 HA LYS 7 HA LYS 7 5.697 -3.681 -4.703 54 HB2 LYS 7 HB2 LYS 7 4.778 -1.623 -2.687 55 HB3 LYS 7 HB1 LYS 7 6.225 -1.539 -3.682 56 HG2 LYS 7 HG2 LYS 7 4.782 -1.482 -5.691 57 HG3 LYS 7 HG1 LYS 7 3.369 -1.441 -4.634 58 HD2 LYS 7 HD2 LYS 7 4.287 0.651 -3.620 59 HD3 LYS 7 HD1 LYS 7 5.561 0.623 -4.841 60 HE2 LYS 7 HE2 LYS 7 2.591 0.878 -5.303 61 HE3 LYS 7 HE1 LYS 7 3.822 2.108 -5.580 62 HZ1 LYS 7 HZ1 LYS 7 3.120 1.035 -7.639 63 HZ2 LYS 7 HZ2 LYS 7 3.620 -0.468 -7.049 64 HZ3 LYS 7 HZ3 LYS 7 4.757 0.749 -7.331 65 HA PRO 8 HA PRO 8 7.658 -5.860 -1.419 66 HB2 PRO 8 HB2 PRO 8 10.108 -4.632 -1.339 67 HB3 PRO 8 HB1 PRO 8 9.633 -5.803 -2.583 68 HG2 PRO 8 HG2 PRO 8 9.658 -2.833 -2.704 69 HG3 PRO 8 HG1 PRO 8 10.168 -4.014 -3.927 70 HD2 PRO 8 HD2 PRO 8 7.789 -2.763 -4.085 71 HD3 PRO 8 HD1 PRO 8 7.996 -4.452 -4.606 72 H GLY 9 HN GLY 9 7.887 -5.780 0.732 73 HA2 GLY 9 HA2 GLY 9 8.156 -3.175 2.054 74 HA3 GLY 9 HA1 GLY 9 6.801 -4.211 2.477 75 H ASP 10 HN ASP 10 8.375 -6.656 2.168 76 HA ASP 10 HA ASP 10 9.408 -6.792 4.828 77 HB2 ASP 10 HB2 ASP 10 9.527 -8.818 2.584 78 HB3 ASP 10 HB1 ASP 10 9.970 -9.136 4.257 79 H ASN 11 HN ASN 11 10.870 -7.127 1.612 80 HA ASN 11 HA ASN 11 13.412 -6.285 2.821 81 HB2 ASN 11 HB2 ASN 11 13.587 -8.634 2.195 82 HB3 ASN 11 HB1 ASN 11 13.041 -8.261 0.562 83 HD21 ASN 11 HD21 ASN 11 15.679 -8.002 2.834 84 HD22 ASN 11 HD22 ASN 11 16.890 -7.588 1.671 85 H ALA 12 HN ALA 12 13.458 -4.179 2.284 86 HA ALA 12 HA ALA 12 13.887 -3.470 -0.452 87 HB1 ALA 12 HB1 ALA 12 12.050 -1.917 -0.699 88 HB2 ALA 12 HB2 ALA 12 11.441 -2.341 0.901 89 HB3 ALA 12 HB3 ALA 12 11.426 -3.536 -0.396 90 H THR 13 HN THR 13 14.568 -1.269 -0.690 91 HA THR 13 HA THR 13 15.942 -0.209 1.585 92 HB THR 13 HB THR 13 16.548 1.635 0.021 93 HG1 THR 13 HG1 THR 13 15.903 1.054 -2.275 94 HG21 THR 13 HG21 THR 13 16.901 -1.142 -1.099 95 HG22 THR 13 HG22 THR 13 17.900 -0.404 0.153 96 HG23 THR 13 HG23 THR 13 17.898 0.264 -1.480 97 HA PRO 14 HA PRO 14 12.907 2.509 3.278 98 HB2 PRO 14 HB2 PRO 14 14.387 4.849 3.532 99 HB3 PRO 14 HB1 PRO 14 14.402 3.513 4.696 100 HG2 PRO 14 HG2 PRO 14 16.328 4.158 2.535 101 HG3 PRO 14 HG1 PRO 14 16.621 3.538 4.181 102 HD2 PRO 14 HD2 PRO 14 16.738 1.906 2.060 103 HD3 PRO 14 HD1 PRO 14 16.068 1.356 3.609 104 H GLU 15 HN GLU 15 14.797 3.623 0.548 105 HA GLU 15 HA GLU 15 13.150 5.738 -0.293 106 HB2 GLU 15 HB2 GLU 15 15.407 5.405 -1.154 107 HB3 GLU 15 HB1 GLU 15 14.926 3.880 -1.886 108 HG2 GLU 15 HG2 GLU 15 13.319 5.161 -3.311 109 HG3 GLU 15 HG1 GLU 15 14.022 6.641 -2.659 110 H LYS 16 HN LYS 16 13.206 2.305 -1.133 111 HA LYS 16 HA LYS 16 10.962 2.525 -2.909 112 HB2 LYS 16 HB2 LYS 16 12.852 0.896 -3.191 113 HB3 LYS 16 HB1 LYS 16 12.252 0.038 -1.780 114 HG2 LYS 16 HG2 LYS 16 10.183 -0.470 -2.923 115 HG3 LYS 16 HG1 LYS 16 10.697 0.476 -4.320 116 HD2 LYS 16 HD2 LYS 16 12.088 -1.988 -3.269 117 HD3 LYS 16 HD1 LYS 16 11.005 -1.946 -4.659 118 HE2 LYS 16 HE2 LYS 16 13.622 -0.461 -4.402 119 HE3 LYS 16 HE1 LYS 16 13.353 -1.923 -5.347 120 HZ1 LYS 16 HZ1 LYS 16 12.044 0.701 -5.819 121 HZ2 LYS 16 HZ2 LYS 16 11.794 -0.701 -6.730 122 HZ3 LYS 16 HZ3 LYS 16 13.307 0.050 -6.733 123 H LEU 17 HN LEU 17 11.541 1.499 0.396 124 HA LEU 17 HA LEU 17 9.017 0.446 0.973 125 HB2 LEU 17 HB2 LEU 17 11.057 1.823 2.692 126 HB3 LEU 17 HB1 LEU 17 9.574 1.167 3.349 127 HG LEU 17 HG LEU 17 11.730 -0.407 1.940 128 HD11 LEU 17 HD11 LEU 17 12.381 0.386 4.167 129 HD12 LEU 17 HD12 LEU 17 12.171 -1.362 4.126 130 HD13 LEU 17 HD13 LEU 17 10.927 -0.342 4.844 131 HD21 LEU 17 HD21 LEU 17 9.589 -1.401 1.515 132 HD22 LEU 17 HD22 LEU 17 9.136 -1.259 3.214 133 HD23 LEU 17 HD23 LEU 17 10.423 -2.364 2.734 134 H ALA 18 HN ALA 18 10.181 3.757 0.872 135 HA ALA 18 HA ALA 18 7.992 5.009 2.077 136 HB1 ALA 18 HB1 ALA 18 9.741 6.043 -0.145 137 HB2 ALA 18 HB2 ALA 18 10.090 6.158 1.580 138 HB3 ALA 18 HB3 ALA 18 8.708 7.017 0.901 139 H LYS 19 HN LYS 19 8.575 3.979 -1.235 140 HA LYS 19 HA LYS 19 6.177 5.024 -2.312 141 HB2 LYS 19 HB2 LYS 19 8.124 4.412 -3.694 142 HB3 LYS 19 HB1 LYS 19 7.875 2.721 -3.287 143 HG2 LYS 19 HG2 LYS 19 5.830 2.644 -4.486 144 HG3 LYS 19 HG1 LYS 19 5.814 4.395 -4.687 145 HD2 LYS 19 HD2 LYS 19 6.482 3.262 -6.746 146 HD3 LYS 19 HD1 LYS 19 7.779 4.269 -6.110 147 HE2 LYS 19 HE2 LYS 19 8.849 2.288 -5.155 148 HE3 LYS 19 HE1 LYS 19 7.546 1.279 -5.782 149 HZ1 LYS 19 HZ1 LYS 19 9.403 2.908 -7.431 150 HZ2 LYS 19 HZ2 LYS 19 8.171 1.912 -8.021 151 HZ3 LYS 19 HZ3 LYS 19 9.495 1.232 -7.217 152 H TYR 20 HN TYR 20 7.060 1.945 -0.854 153 HA TYR 20 HA TYR 20 4.611 0.608 -1.236 154 HB2 TYR 20 HB2 TYR 20 6.614 -0.577 -0.502 155 HB3 TYR 20 HB1 TYR 20 6.642 0.347 0.997 156 HD1 TYR 20 HD1 TYR 20 4.826 -2.257 -0.883 157 HD2 TYR 20 HD2 TYR 20 5.268 -0.281 2.856 158 HE1 TYR 20 HE1 TYR 20 3.422 -3.970 0.180 159 HE2 TYR 20 HE2 TYR 20 3.864 -1.991 3.930 160 HH TYR 20 HH TYR 20 2.135 -3.615 3.315 161 H GLN 21 HN GLN 21 5.801 2.681 1.374 162 HA GLN 21 HA GLN 21 3.552 2.513 3.049 163 HB2 GLN 21 HB2 GLN 21 5.588 4.716 2.694 164 HB3 GLN 21 HB1 GLN 21 4.397 4.680 3.985 165 HG2 GLN 21 HG2 GLN 21 5.365 2.741 4.943 166 HG3 GLN 21 HG1 GLN 21 6.397 2.487 3.537 167 HE21 GLN 21 HE21 GLN 21 8.263 2.497 4.795 168 HE22 GLN 21 HE22 GLN 21 8.907 3.954 5.468 169 H ALA 22 HN ALA 22 4.311 4.617 0.342 170 HA ALA 22 HA ALA 22 2.084 6.333 0.638 171 HB1 ALA 22 HB1 ALA 22 4.038 6.975 -0.650 172 HB2 ALA 22 HB2 ALA 22 2.591 7.027 -1.661 173 HB3 ALA 22 HB3 ALA 22 3.722 5.679 -1.803 174 H ASP 23 HN ASP 23 2.600 3.305 -1.083 175 HA ASP 23 HA ASP 23 0.057 3.396 -2.416 176 HB2 ASP 23 HB2 ASP 23 2.120 2.137 -3.233 177 HB3 ASP 23 HB1 ASP 23 1.763 0.935 -1.991 178 H LEU 24 HN LEU 24 1.370 1.950 0.498 179 HA LEU 24 HA LEU 24 -0.937 0.528 1.302 180 HB2 LEU 24 HB2 LEU 24 1.352 0.229 2.259 181 HB3 LEU 24 HB1 LEU 24 1.208 1.796 3.022 182 HG LEU 24 HG LEU 24 0.837 -0.313 4.446 183 HD11 LEU 24 HD11 LEU 24 -1.192 1.907 4.466 184 HD12 LEU 24 HD12 LEU 24 0.389 1.930 5.246 185 HD13 LEU 24 HD13 LEU 24 -0.855 0.810 5.805 186 HD21 LEU 24 HD21 LEU 24 -0.690 -1.439 2.893 187 HD22 LEU 24 HD22 LEU 24 -1.864 -0.144 3.124 188 HD23 LEU 24 HD23 LEU 24 -1.426 -1.187 4.475 189 H ALA 25 HN ALA 25 0.122 3.862 1.785 190 HA ALA 25 HA ALA 25 -2.013 4.732 3.391 191 HB1 ALA 25 HB1 ALA 25 0.054 6.011 3.002 192 HB2 ALA 25 HB2 ALA 25 -1.398 6.965 2.703 193 HB3 ALA 25 HB3 ALA 25 -0.471 6.319 1.347 194 H LYS 26 HN LYS 26 -1.629 4.463 -0.087 195 HA LYS 26 HA LYS 26 -4.082 5.577 -0.900 196 HB2 LYS 26 HB2 LYS 26 -2.202 5.081 -2.419 197 HB3 LYS 26 HB1 LYS 26 -2.451 3.363 -2.164 198 HG2 LYS 26 HG2 LYS 26 -4.803 3.755 -3.094 199 HG3 LYS 26 HG1 LYS 26 -4.169 5.302 -3.662 200 HD2 LYS 26 HD2 LYS 26 -3.093 2.566 -4.337 201 HD3 LYS 26 HD1 LYS 26 -3.987 3.634 -5.416 202 HE2 LYS 26 HE2 LYS 26 -2.211 5.213 -5.459 203 HE3 LYS 26 HE1 LYS 26 -1.372 4.400 -4.140 204 HZ1 LYS 26 HZ1 LYS 26 -0.451 3.967 -6.395 205 HZ2 LYS 26 HZ2 LYS 26 -1.869 3.135 -6.773 206 HZ3 LYS 26 HZ3 LYS 26 -0.861 2.571 -5.530 207 H TYR 27 HN TYR 27 -3.124 2.323 0.032 208 HA TYR 27 HA TYR 27 -5.534 0.983 -0.456 209 HB2 TYR 27 HB2 TYR 27 -3.426 -0.180 -0.005 210 HB3 TYR 27 HB1 TYR 27 -3.402 0.463 1.627 211 HD1 TYR 27 HD1 TYR 27 -5.080 -1.924 -0.635 212 HD2 TYR 27 HD2 TYR 27 -4.663 -0.560 3.373 213 HE1 TYR 27 HE1 TYR 27 -6.316 -3.894 0.163 214 HE2 TYR 27 HE2 TYR 27 -5.890 -2.524 4.180 215 HH TYR 27 HH TYR 27 -6.457 -5.234 2.324 216 H GLN 28 HN GLN 28 -4.385 2.770 2.365 217 HA GLN 28 HA GLN 28 -6.519 2.205 4.095 218 HB2 GLN 28 HB2 GLN 28 -4.760 4.661 3.928 219 HB3 GLN 28 HB1 GLN 28 -5.878 4.335 5.244 220 HG2 GLN 28 HG2 GLN 28 -4.616 2.281 5.775 221 HG3 GLN 28 HG1 GLN 28 -3.467 2.686 4.495 222 HE21 GLN 28 HE21 GLN 28 -1.753 2.848 5.985 223 HE22 GLN 28 HE22 GLN 28 -1.610 4.186 7.065 224 H LYS 29 HN LYS 29 -6.105 4.661 1.613 225 HA LYS 29 HA LYS 29 -8.230 6.332 2.324 226 HB2 LYS 29 HB2 LYS 29 -6.431 6.955 0.750 227 HB3 LYS 29 HB1 LYS 29 -7.093 5.837 -0.436 228 HG2 LYS 29 HG2 LYS 29 -9.173 7.149 -0.476 229 HG3 LYS 29 HG1 LYS 29 -8.456 8.287 0.662 230 HD2 LYS 29 HD2 LYS 29 -7.384 7.654 -2.089 231 HD3 LYS 29 HD1 LYS 29 -8.333 9.079 -1.666 232 HE2 LYS 29 HE2 LYS 29 -6.570 9.726 -0.057 233 HE3 LYS 29 HE1 LYS 29 -5.615 8.342 -0.587 234 HZ1 LYS 29 HZ1 LYS 29 -4.909 10.353 -1.700 235 HZ2 LYS 29 HZ2 LYS 29 -6.467 10.619 -2.289 236 HZ3 LYS 29 HZ3 LYS 29 -5.581 9.283 -2.820 237 H ASP 30 HN ASP 30 -8.117 3.736 -0.110 238 HA ASP 30 HA ASP 30 -10.908 3.810 -0.643 239 HB2 ASP 30 HB2 ASP 30 -8.688 1.927 -1.303 240 HB3 ASP 30 HB1 ASP 30 -10.354 1.389 -1.520 241 H LEU 31 HN LEU 31 -8.919 2.014 1.623 242 HA LEU 31 HA LEU 31 -10.849 0.121 2.431 243 HB2 LEU 31 HB2 LEU 31 -8.417 -0.031 2.935 244 HB3 LEU 31 HB1 LEU 31 -8.588 1.305 4.055 245 HG LEU 31 HG LEU 31 -10.107 -0.073 5.437 246 HD11 LEU 31 HD11 LEU 31 -10.166 -2.509 5.032 247 HD12 LEU 31 HD12 LEU 31 -9.377 -2.244 3.477 248 HD13 LEU 31 HD13 LEU 31 -10.985 -1.583 3.775 249 HD21 LEU 31 HD21 LEU 31 -8.353 -1.546 6.317 250 HD22 LEU 31 HD22 LEU 31 -7.749 0.074 5.968 251 HD23 LEU 31 HD23 LEU 31 -7.398 -1.255 4.864 252 H ALA 32 HN ALA 32 -10.192 3.409 3.441 253 HA ALA 32 HA ALA 32 -11.771 3.525 5.737 254 HB1 ALA 32 HB1 ALA 32 -10.192 5.275 5.073 255 HB2 ALA 32 HB2 ALA 32 -11.797 5.930 5.398 256 HB3 ALA 32 HB3 ALA 32 -11.254 5.711 3.733 257 H ASP 33 HN ASP 33 -12.574 3.845 2.344 258 HA ASP 33 HA ASP 33 -15.321 4.536 2.894 259 HB2 ASP 33 HB2 ASP 33 -14.264 5.474 0.904 260 HB3 ASP 33 HB1 ASP 33 -13.939 3.857 0.285 261 H TYR 34 HN TYR 34 -13.609 1.764 1.469 262 HA TYR 34 HA TYR 34 -16.021 0.149 1.952 263 HB2 TYR 34 HB2 TYR 34 -15.469 0.391 -0.432 264 HB3 TYR 34 HB1 TYR 34 -13.858 -0.247 -0.124 265 HD1 TYR 34 HD1 TYR 34 -17.454 -1.108 -0.193 266 HD2 TYR 34 HD2 TYR 34 -13.476 -2.576 0.036 267 HE1 TYR 34 HE1 TYR 34 -18.279 -3.387 -0.586 268 HE2 TYR 34 HE2 TYR 34 -14.282 -4.854 -0.365 269 HH TYR 34 HH TYR 34 -17.468 -5.534 -1.401 270 HN1 NH2 35 HN1 NH2 35 -15.647 -0.741 3.878 271 HN2 NH2 35 HN2 NH2 35 -14.258 -1.680 4.293 Start of MODEL 6 1 H1 ACE 0 HA1 ACE 0 -13.669 -1.778 -3.633 2 H2 ACE 0 HA2 ACE 0 -14.426 -2.601 -2.270 3 H3 ACE 0 HA3 ACE 0 -15.275 -2.545 -3.812 4 HA PRO 1 HA PRO 1 -12.808 -3.748 -1.000 5 HB2 PRO 1 HB2 PRO 1 -11.063 -5.957 -0.905 6 HB3 PRO 1 HB1 PRO 1 -12.617 -5.822 -0.066 7 HG2 PRO 1 HG2 PRO 1 -11.964 -7.194 -2.606 8 HG3 PRO 1 HG1 PRO 1 -13.128 -7.633 -1.337 9 HD2 PRO 1 HD2 PRO 1 -13.956 -6.572 -3.658 10 HD3 PRO 1 HD1 PRO 1 -14.742 -6.152 -2.119 11 HA PRO 2 HA PRO 2 -9.322 -1.718 -2.785 12 HB2 PRO 2 HB2 PRO 2 -7.760 -1.478 -0.507 13 HB3 PRO 2 HB1 PRO 2 -9.097 -0.390 -0.934 14 HG2 PRO 2 HG2 PRO 2 -9.067 -2.688 0.948 15 HG3 PRO 2 HG1 PRO 2 -9.861 -1.112 1.097 16 HD2 PRO 2 HD2 PRO 2 -11.254 -3.297 0.428 17 HD3 PRO 2 HD1 PRO 2 -11.628 -1.712 -0.278 18 H THR 3 HN THR 3 -7.282 -2.155 -3.560 19 HA THR 3 HA THR 3 -6.445 -4.914 -3.315 20 HB THR 3 HB THR 3 -5.168 -2.772 -5.006 21 HG1 THR 3 HG1 THR 3 -7.520 -4.306 -5.406 22 HG21 THR 3 HG21 THR 3 -3.915 -4.868 -4.755 23 HG22 THR 3 HG22 THR 3 -4.508 -4.668 -6.404 24 HG23 THR 3 HG23 THR 3 -5.327 -5.773 -5.300 25 H LYS 4 HN LYS 4 -4.930 -5.569 -1.954 26 HA LYS 4 HA LYS 4 -3.466 -3.798 -0.305 27 HB2 LYS 4 HB2 LYS 4 -3.098 -6.743 -0.867 28 HB3 LYS 4 HB1 LYS 4 -2.206 -5.861 0.368 29 HG2 LYS 4 HG2 LYS 4 -4.311 -5.343 1.506 30 HG3 LYS 4 HG1 LYS 4 -5.191 -6.245 0.276 31 HD2 LYS 4 HD2 LYS 4 -3.104 -7.366 2.141 32 HD3 LYS 4 HD1 LYS 4 -4.848 -7.581 2.295 33 HE2 LYS 4 HE2 LYS 4 -4.888 -8.751 0.146 34 HE3 LYS 4 HE1 LYS 4 -3.147 -8.525 -0.010 35 HZ1 LYS 4 HZ1 LYS 4 -2.844 -9.848 1.998 36 HZ2 LYS 4 HZ2 LYS 4 -3.652 -10.723 0.803 37 HZ3 LYS 4 HZ3 LYS 4 -4.515 -10.088 2.107 38 HA PRO 5 HA PRO 5 -0.094 -2.610 -2.859 39 HB2 PRO 5 HB2 PRO 5 1.932 -2.681 -0.954 40 HB3 PRO 5 HB1 PRO 5 0.835 -1.314 -1.232 41 HG2 PRO 5 HG2 PRO 5 0.711 -3.445 0.838 42 HG3 PRO 5 HG1 PRO 5 0.323 -1.712 0.959 43 HD2 PRO 5 HD2 PRO 5 -1.619 -3.557 0.785 44 HD3 PRO 5 HD1 PRO 5 -1.771 -1.972 -0.018 45 H THR 6 HN THR 6 0.729 -3.916 -4.301 46 HA THR 6 HA THR 6 1.698 -6.553 -3.675 47 HB THR 6 HB THR 6 1.908 -5.076 -6.297 48 HG1 THR 6 HG1 THR 6 -0.222 -5.124 -6.153 49 HG21 THR 6 HG21 THR 6 1.770 -8.024 -5.662 50 HG22 THR 6 HG22 THR 6 3.225 -7.144 -6.128 51 HG23 THR 6 HG23 THR 6 1.893 -7.314 -7.271 52 H LYS 7 HN LYS 7 2.959 -3.426 -3.778 53 HA LYS 7 HA LYS 7 5.616 -3.901 -4.578 54 HB2 LYS 7 HB2 LYS 7 4.558 -1.804 -2.675 55 HB3 LYS 7 HB1 LYS 7 6.120 -1.769 -3.479 56 HG2 LYS 7 HG2 LYS 7 5.031 -1.594 -5.643 57 HG3 LYS 7 HG1 LYS 7 3.449 -1.694 -4.864 58 HD2 LYS 7 HD2 LYS 7 3.962 0.380 -3.620 59 HD3 LYS 7 HD1 LYS 7 5.503 0.489 -4.474 60 HE2 LYS 7 HE2 LYS 7 2.750 0.590 -5.706 61 HE3 LYS 7 HE1 LYS 7 3.864 1.941 -5.516 62 HZ1 LYS 7 HZ1 LYS 7 4.219 -0.438 -7.253 63 HZ2 LYS 7 HZ2 LYS 7 5.431 0.705 -6.971 64 HZ3 LYS 7 HZ3 LYS 7 3.999 1.166 -7.746 65 HA PRO 8 HA PRO 8 7.305 -6.068 -1.103 66 HB2 PRO 8 HB2 PRO 8 9.889 -5.134 -1.273 67 HB3 PRO 8 HB1 PRO 8 9.232 -6.440 -2.279 68 HG2 PRO 8 HG2 PRO 8 9.645 -3.580 -2.936 69 HG3 PRO 8 HG1 PRO 8 9.870 -5.016 -3.950 70 HD2 PRO 8 HD2 PRO 8 7.705 -3.404 -4.176 71 HD3 PRO 8 HD1 PRO 8 7.629 -5.155 -4.484 72 H GLY 9 HN GLY 9 7.387 -5.656 0.998 73 HA2 GLY 9 HA2 GLY 9 8.003 -2.903 1.859 74 HA3 GLY 9 HA1 GLY 9 6.695 -3.837 2.568 75 H ASP 10 HN ASP 10 9.356 -5.727 1.773 76 HA ASP 10 HA ASP 10 10.364 -5.583 4.530 77 HB2 ASP 10 HB2 ASP 10 9.883 -8.080 2.896 78 HB3 ASP 10 HB1 ASP 10 10.693 -8.044 4.458 79 H ASN 11 HN ASN 11 11.134 -6.968 1.349 80 HA ASN 11 HA ASN 11 13.981 -6.619 1.884 81 HB2 ASN 11 HB2 ASN 11 14.330 -7.931 -0.155 82 HB3 ASN 11 HB1 ASN 11 13.222 -8.763 0.930 83 HD21 ASN 11 HD21 ASN 11 13.605 -8.960 -1.989 84 HD22 ASN 11 HD22 ASN 11 12.043 -8.679 -2.672 85 H ALA 12 HN ALA 12 12.307 -4.308 1.504 86 HA ALA 12 HA ALA 12 13.201 -3.309 -1.102 87 HB1 ALA 12 HB1 ALA 12 11.057 -2.161 0.670 88 HB2 ALA 12 HB2 ALA 12 10.759 -3.309 -0.634 89 HB3 ALA 12 HB3 ALA 12 11.424 -1.715 -0.998 90 H THR 13 HN THR 13 14.176 -1.300 -1.261 91 HA THR 13 HA THR 13 15.879 -0.509 0.859 92 HB THR 13 HB THR 13 16.379 1.435 -0.658 93 HG1 THR 13 HG1 THR 13 15.440 1.369 -2.736 94 HG21 THR 13 HG21 THR 13 16.481 -1.313 -1.888 95 HG22 THR 13 HG22 THR 13 17.653 -0.643 -0.753 96 HG23 THR 13 HG23 THR 13 17.477 0.065 -2.359 97 HA PRO 14 HA PRO 14 13.564 2.341 3.261 98 HB2 PRO 14 HB2 PRO 14 15.238 4.578 3.198 99 HB3 PRO 14 HB1 PRO 14 15.386 3.219 4.324 100 HG2 PRO 14 HG2 PRO 14 16.868 3.764 1.817 101 HG3 PRO 14 HG1 PRO 14 17.436 3.059 3.353 102 HD2 PRO 14 HD2 PRO 14 16.969 1.501 1.234 103 HD3 PRO 14 HD1 PRO 14 16.565 0.959 2.872 104 H GLU 15 HN GLU 15 14.958 3.731 0.312 105 HA GLU 15 HA GLU 15 13.099 5.860 0.122 106 HB2 GLU 15 HB2 GLU 15 15.300 5.863 -1.001 107 HB3 GLU 15 HB1 GLU 15 14.742 4.572 -2.060 108 HG2 GLU 15 HG2 GLU 15 13.053 6.031 -3.006 109 HG3 GLU 15 HG1 GLU 15 13.514 7.315 -1.889 110 H LYS 16 HN LYS 16 13.177 2.575 -1.103 111 HA LYS 16 HA LYS 16 10.869 2.886 -2.766 112 HB2 LYS 16 HB2 LYS 16 12.665 1.227 -3.220 113 HB3 LYS 16 HB1 LYS 16 12.188 0.358 -1.768 114 HG2 LYS 16 HG2 LYS 16 10.017 -0.116 -2.728 115 HG3 LYS 16 HG1 LYS 16 10.424 0.830 -4.161 116 HD2 LYS 16 HD2 LYS 16 12.299 -0.724 -4.601 117 HD3 LYS 16 HD1 LYS 16 11.777 -1.698 -3.226 118 HE2 LYS 16 HE2 LYS 16 9.628 -2.088 -4.306 119 HE3 LYS 16 HE1 LYS 16 10.119 -1.081 -5.666 120 HZ1 LYS 16 HZ1 LYS 16 10.384 -3.429 -6.157 121 HZ2 LYS 16 HZ2 LYS 16 11.433 -3.614 -4.842 122 HZ3 LYS 16 HZ3 LYS 16 11.884 -2.648 -6.153 123 H LEU 17 HN LEU 17 11.522 1.748 0.492 124 HA LEU 17 HA LEU 17 9.014 0.690 1.093 125 HB2 LEU 17 HB2 LEU 17 11.090 2.020 2.802 126 HB3 LEU 17 HB1 LEU 17 9.613 1.373 3.480 127 HG LEU 17 HG LEU 17 11.716 -0.207 1.996 128 HD11 LEU 17 HD11 LEU 17 12.444 0.505 4.210 129 HD12 LEU 17 HD12 LEU 17 12.146 -1.231 4.169 130 HD13 LEU 17 HD13 LEU 17 10.969 -0.151 4.917 131 HD21 LEU 17 HD21 LEU 17 10.398 -2.159 2.778 132 HD22 LEU 17 HD22 LEU 17 9.555 -1.164 1.595 133 HD23 LEU 17 HD23 LEU 17 9.134 -1.046 3.303 134 H ALA 18 HN ALA 18 10.136 3.998 0.973 135 HA ALA 18 HA ALA 18 7.936 5.211 2.227 136 HB1 ALA 18 HB1 ALA 18 10.037 6.382 1.771 137 HB2 ALA 18 HB2 ALA 18 8.650 7.252 1.117 138 HB3 ALA 18 HB3 ALA 18 9.693 6.317 0.044 139 H LYS 19 HN LYS 19 8.547 4.233 -1.100 140 HA LYS 19 HA LYS 19 6.125 5.260 -2.173 141 HB2 LYS 19 HB2 LYS 19 8.129 4.685 -3.534 142 HB3 LYS 19 HB1 LYS 19 7.834 2.985 -3.203 143 HG2 LYS 19 HG2 LYS 19 5.675 3.141 -4.353 144 HG3 LYS 19 HG1 LYS 19 5.990 4.841 -4.700 145 HD2 LYS 19 HD2 LYS 19 7.682 2.523 -5.634 146 HD3 LYS 19 HD1 LYS 19 6.494 3.377 -6.618 147 HE2 LYS 19 HE2 LYS 19 8.950 4.609 -5.368 148 HE3 LYS 19 HE1 LYS 19 8.791 4.137 -7.057 149 HZ1 LYS 19 HZ1 LYS 19 7.170 6.205 -5.674 150 HZ2 LYS 19 HZ2 LYS 19 6.996 5.746 -7.292 151 HZ3 LYS 19 HZ3 LYS 19 8.420 6.496 -6.776 152 H TYR 20 HN TYR 20 7.111 2.187 -0.794 153 HA TYR 20 HA TYR 20 4.740 0.747 -1.222 154 HB2 TYR 20 HB2 TYR 20 6.727 -0.406 -0.513 155 HB3 TYR 20 HB1 TYR 20 6.842 0.574 0.945 156 HD1 TYR 20 HD1 TYR 20 4.739 -1.997 -0.726 157 HD2 TYR 20 HD2 TYR 20 5.837 -0.130 2.938 158 HE1 TYR 20 HE1 TYR 20 3.463 -3.692 0.519 159 HE2 TYR 20 HE2 TYR 20 4.568 -1.818 4.188 160 HH TYR 20 HH TYR 20 3.423 -4.676 2.772 161 H GLN 21 HN GLN 21 5.780 2.812 1.469 162 HA GLN 21 HA GLN 21 3.465 2.529 3.041 163 HB2 GLN 21 HB2 GLN 21 5.452 4.793 2.837 164 HB3 GLN 21 HB1 GLN 21 4.176 4.727 4.042 165 HG2 GLN 21 HG2 GLN 21 5.114 2.690 4.964 166 HG3 GLN 21 HG1 GLN 21 6.363 2.686 3.719 167 HE21 GLN 21 HE21 GLN 21 8.001 2.759 5.269 168 HE22 GLN 21 HE22 GLN 21 8.359 4.204 6.150 169 H ALA 22 HN ALA 22 4.277 4.686 0.394 170 HA ALA 22 HA ALA 22 2.047 6.384 0.588 171 HB1 ALA 22 HB1 ALA 22 3.648 5.627 -1.851 172 HB2 ALA 22 HB2 ALA 22 4.029 6.932 -0.729 173 HB3 ALA 22 HB3 ALA 22 2.567 7.014 -1.713 174 H ASP 23 HN ASP 23 2.549 3.305 -1.071 175 HA ASP 23 HA ASP 23 -0.032 3.395 -2.331 176 HB2 ASP 23 HB2 ASP 23 1.996 2.146 -3.241 177 HB3 ASP 23 HB1 ASP 23 1.669 0.923 -2.007 178 H LEU 24 HN LEU 24 1.346 1.981 0.557 179 HA LEU 24 HA LEU 24 -0.915 0.491 1.370 180 HB2 LEU 24 HB2 LEU 24 1.366 0.270 2.354 181 HB3 LEU 24 HB1 LEU 24 1.184 1.852 3.074 182 HG LEU 24 HG LEU 24 0.858 -0.224 4.554 183 HD11 LEU 24 HD11 LEU 24 0.367 2.016 5.308 184 HD12 LEU 24 HD12 LEU 24 -0.874 0.897 5.875 185 HD13 LEU 24 HD13 LEU 24 -1.204 1.964 4.509 186 HD21 LEU 24 HD21 LEU 24 -0.611 -1.491 3.127 187 HD22 LEU 24 HD22 LEU 24 -1.789 -0.182 3.119 188 HD23 LEU 24 HD23 LEU 24 -1.464 -1.064 4.610 189 H ALA 25 HN ALA 25 0.037 3.858 1.812 190 HA ALA 25 HA ALA 25 -2.126 4.696 3.390 191 HB1 ALA 25 HB1 ALA 25 -1.604 6.937 2.595 192 HB2 ALA 25 HB2 ALA 25 -0.601 6.255 1.313 193 HB3 ALA 25 HB3 ALA 25 -0.132 6.054 3.001 194 H LYS 26 HN LYS 26 -1.732 4.386 -0.095 195 HA LYS 26 HA LYS 26 -4.215 5.421 -0.904 196 HB2 LYS 26 HB2 LYS 26 -2.367 4.953 -2.464 197 HB3 LYS 26 HB1 LYS 26 -2.550 3.233 -2.170 198 HG2 LYS 26 HG2 LYS 26 -4.813 3.331 -3.136 199 HG3 LYS 26 HG1 LYS 26 -4.559 5.042 -3.493 200 HD2 LYS 26 HD2 LYS 26 -2.659 4.470 -4.916 201 HD3 LYS 26 HD1 LYS 26 -2.886 2.761 -4.545 202 HE2 LYS 26 HE2 LYS 26 -4.876 4.539 -5.950 203 HE3 LYS 26 HE1 LYS 26 -3.822 3.360 -6.731 204 HZ1 LYS 26 HZ1 LYS 26 -6.007 2.442 -6.421 205 HZ2 LYS 26 HZ2 LYS 26 -5.966 2.772 -4.766 206 HZ3 LYS 26 HZ3 LYS 26 -4.916 1.622 -5.423 207 H TYR 27 HN TYR 27 -3.191 2.181 0.031 208 HA TYR 27 HA TYR 27 -5.618 0.849 -0.410 209 HB2 TYR 27 HB2 TYR 27 -3.572 -0.402 -0.049 210 HB3 TYR 27 HB1 TYR 27 -3.395 0.279 1.559 211 HD1 TYR 27 HD1 TYR 27 -5.346 -2.080 -0.496 212 HD2 TYR 27 HD2 TYR 27 -4.583 -0.635 3.429 213 HE1 TYR 27 HE1 TYR 27 -6.580 -3.983 0.437 214 HE2 TYR 27 HE2 TYR 27 -5.826 -2.532 4.374 215 HH TYR 27 HH TYR 27 -7.593 -4.134 3.652 216 H GLN 28 HN GLN 28 -4.351 2.433 2.518 217 HA GLN 28 HA GLN 28 -6.528 1.766 4.172 218 HB2 GLN 28 HB2 GLN 28 -4.628 4.111 4.369 219 HB3 GLN 28 HB1 GLN 28 -5.751 3.623 5.631 220 HG2 GLN 28 HG2 GLN 28 -4.601 1.399 5.684 221 HG3 GLN 28 HG1 GLN 28 -3.397 2.068 4.581 222 HE21 GLN 28 HE21 GLN 28 -3.043 1.056 7.273 223 HE22 GLN 28 HE22 GLN 28 -2.380 2.357 8.196 224 H LYS 29 HN LYS 29 -5.931 4.552 2.094 225 HA LYS 29 HA LYS 29 -8.179 6.055 2.867 226 HB2 LYS 29 HB2 LYS 29 -6.284 6.970 1.566 227 HB3 LYS 29 HB1 LYS 29 -6.789 6.015 0.179 228 HG2 LYS 29 HG2 LYS 29 -7.507 8.310 -0.068 229 HG3 LYS 29 HG1 LYS 29 -8.907 7.249 0.113 230 HD2 LYS 29 HD2 LYS 29 -9.107 7.873 2.452 231 HD3 LYS 29 HD1 LYS 29 -7.662 8.876 2.328 232 HE2 LYS 29 HE2 LYS 29 -9.641 10.264 2.219 233 HE3 LYS 29 HE1 LYS 29 -8.807 10.285 0.667 234 HZ1 LYS 29 HZ1 LYS 29 -11.200 8.649 1.316 235 HZ2 LYS 29 HZ2 LYS 29 -10.405 8.684 -0.175 236 HZ3 LYS 29 HZ3 LYS 29 -11.194 10.065 0.392 237 H ASP 30 HN ASP 30 -7.696 3.776 0.193 238 HA ASP 30 HA ASP 30 -10.357 3.930 -0.770 239 HB2 ASP 30 HB2 ASP 30 -8.332 3.069 -2.035 240 HB3 ASP 30 HB1 ASP 30 -8.494 1.576 -1.106 241 H LEU 31 HN LEU 31 -8.751 1.952 1.614 242 HA LEU 31 HA LEU 31 -10.801 0.106 2.158 243 HB2 LEU 31 HB2 LEU 31 -8.491 -0.143 2.957 244 HB3 LEU 31 HB1 LEU 31 -8.685 1.268 3.974 245 HG LEU 31 HG LEU 31 -10.385 0.047 5.300 246 HD11 LEU 31 HD11 LEU 31 -11.180 -1.519 3.639 247 HD12 LEU 31 HD12 LEU 31 -10.544 -2.397 5.029 248 HD13 LEU 31 HD13 LEU 31 -9.589 -2.275 3.553 249 HD21 LEU 31 HD21 LEU 31 -8.089 0.115 6.045 250 HD22 LEU 31 HD22 LEU 31 -7.687 -1.265 5.025 251 HD23 LEU 31 HD23 LEU 31 -8.779 -1.471 6.396 252 H ALA 32 HN ALA 32 -10.119 3.321 3.402 253 HA ALA 32 HA ALA 32 -12.167 3.466 5.318 254 HB1 ALA 32 HB1 ALA 32 -11.854 5.873 5.191 255 HB2 ALA 32 HB2 ALA 32 -10.946 5.686 3.691 256 HB3 ALA 32 HB3 ALA 32 -10.299 5.045 5.201 257 H ASP 33 HN ASP 33 -12.035 4.290 1.906 258 HA ASP 33 HA ASP 33 -14.665 5.332 1.722 259 HB2 ASP 33 HB2 ASP 33 -12.925 5.876 0.077 260 HB3 ASP 33 HB1 ASP 33 -12.870 4.192 -0.433 261 H TYR 34 HN TYR 34 -13.328 2.151 1.595 262 HA TYR 34 HA TYR 34 -15.593 0.878 0.404 263 HB2 TYR 34 HB2 TYR 34 -13.281 -0.034 0.310 264 HB3 TYR 34 HB1 TYR 34 -13.353 -0.322 2.041 265 HD1 TYR 34 HD1 TYR 34 -15.798 -0.982 -0.708 266 HD2 TYR 34 HD2 TYR 34 -13.387 -2.595 2.400 267 HE1 TYR 34 HE1 TYR 34 -16.738 -3.205 -1.137 268 HE2 TYR 34 HE2 TYR 34 -14.323 -4.818 1.980 269 HH TYR 34 HH TYR 34 -16.348 -5.811 0.993 270 HN1 NH2 35 HN1 NH2 35 -17.475 0.787 1.397 271 HN2 NH2 35 HN2 NH2 35 -17.734 0.494 3.079 Start of MODEL 7 1 H1 ACE 0 HA1 ACE 0 -13.822 -2.730 -2.365 2 H2 ACE 0 HA2 ACE 0 -15.293 -3.513 -1.796 3 H3 ACE 0 HA3 ACE 0 -15.091 -3.231 -3.522 4 HA PRO 1 HA PRO 1 -12.622 -3.931 -0.339 5 HB2 PRO 1 HB2 PRO 1 -11.260 -6.581 -0.177 6 HB3 PRO 1 HB1 PRO 1 -11.790 -5.507 1.131 7 HG2 PRO 1 HG2 PRO 1 -13.110 -7.734 0.554 8 HG3 PRO 1 HG1 PRO 1 -13.943 -6.260 1.079 9 HD2 PRO 1 HD2 PRO 1 -13.795 -7.469 -1.631 10 HD3 PRO 1 HD1 PRO 1 -15.091 -6.509 -0.893 11 HA PRO 2 HA PRO 2 -9.504 -2.875 -3.315 12 HB2 PRO 2 HB2 PRO 2 -7.662 -1.847 -1.494 13 HB3 PRO 2 HB1 PRO 2 -9.002 -0.940 -2.222 14 HG2 PRO 2 HG2 PRO 2 -8.816 -2.211 0.453 15 HG3 PRO 2 HG1 PRO 2 -9.599 -0.694 -0.036 16 HD2 PRO 2 HD2 PRO 2 -11.027 -2.911 0.455 17 HD3 PRO 2 HD1 PRO 2 -11.495 -1.768 -0.818 18 H THR 3 HN THR 3 -7.575 -3.670 -4.104 19 HA THR 3 HA THR 3 -6.599 -6.105 -2.948 20 HB THR 3 HB THR 3 -5.371 -4.550 -5.223 21 HG1 THR 3 HG1 THR 3 -7.771 -5.886 -5.065 22 HG21 THR 3 HG21 THR 3 -4.014 -6.379 -4.322 23 HG22 THR 3 HG22 THR 3 -4.591 -6.753 -5.946 24 HG23 THR 3 HG23 THR 3 -5.365 -7.492 -4.545 25 H LYS 4 HN LYS 4 -4.838 -6.385 -1.716 26 HA LYS 4 HA LYS 4 -3.691 -4.163 -0.391 27 HB2 LYS 4 HB2 LYS 4 -2.841 -7.065 -0.463 28 HB3 LYS 4 HB1 LYS 4 -2.228 -5.863 0.674 29 HG2 LYS 4 HG2 LYS 4 -4.408 -5.605 1.651 30 HG3 LYS 4 HG1 LYS 4 -5.122 -6.662 0.433 31 HD2 LYS 4 HD2 LYS 4 -4.832 -7.896 2.478 32 HD3 LYS 4 HD1 LYS 4 -3.696 -8.508 1.273 33 HE2 LYS 4 HE2 LYS 4 -1.937 -7.082 2.287 34 HE3 LYS 4 HE1 LYS 4 -3.085 -6.616 3.539 35 HZ1 LYS 4 HZ1 LYS 4 -1.669 -8.387 4.307 36 HZ2 LYS 4 HZ2 LYS 4 -2.109 -9.364 2.998 37 HZ3 LYS 4 HZ3 LYS 4 -3.258 -8.954 4.170 38 HA PRO 5 HA PRO 5 -0.319 -2.929 -2.950 39 HB2 PRO 5 HB2 PRO 5 1.698 -2.767 -1.041 40 HB3 PRO 5 HB1 PRO 5 0.518 -1.489 -1.396 41 HG2 PRO 5 HG2 PRO 5 0.501 -3.525 0.777 42 HG3 PRO 5 HG1 PRO 5 0.037 -1.806 0.823 43 HD2 PRO 5 HD2 PRO 5 -1.832 -3.710 0.735 44 HD3 PRO 5 HD1 PRO 5 -2.026 -2.198 -0.186 45 H THR 6 HN THR 6 0.667 -4.222 -4.317 46 HA THR 6 HA THR 6 1.626 -6.822 -3.564 47 HB THR 6 HB THR 6 2.021 -5.486 -6.227 48 HG1 THR 6 HG1 THR 6 -0.264 -7.014 -5.466 49 HG21 THR 6 HG21 THR 6 1.841 -7.793 -7.064 50 HG22 THR 6 HG22 THR 6 1.651 -8.368 -5.407 51 HG23 THR 6 HG23 THR 6 3.164 -7.616 -5.914 52 H LYS 7 HN LYS 7 2.955 -3.683 -3.884 53 HA LYS 7 HA LYS 7 5.616 -4.328 -4.529 54 HB2 LYS 7 HB2 LYS 7 4.334 -1.968 -3.181 55 HB3 LYS 7 HB1 LYS 7 6.080 -2.084 -3.318 56 HG2 LYS 7 HG2 LYS 7 5.867 -2.254 -5.763 57 HG3 LYS 7 HG1 LYS 7 4.117 -2.071 -5.609 58 HD2 LYS 7 HD2 LYS 7 6.044 -0.036 -4.515 59 HD3 LYS 7 HD1 LYS 7 5.477 0.018 -6.183 60 HE2 LYS 7 HE2 LYS 7 3.660 -0.010 -3.783 61 HE3 LYS 7 HE1 LYS 7 4.196 1.459 -4.595 62 HZ1 LYS 7 HZ1 LYS 7 3.144 0.678 -6.626 63 HZ2 LYS 7 HZ2 LYS 7 2.012 0.763 -5.369 64 HZ3 LYS 7 HZ3 LYS 7 2.636 -0.736 -5.850 65 HA PRO 8 HA PRO 8 7.275 -6.251 -0.989 66 HB2 PRO 8 HB2 PRO 8 9.766 -5.076 -0.873 67 HB3 PRO 8 HB1 PRO 8 9.324 -6.381 -1.988 68 HG2 PRO 8 HG2 PRO 8 9.472 -3.448 -2.484 69 HG3 PRO 8 HG1 PRO 8 9.985 -4.795 -3.523 70 HD2 PRO 8 HD2 PRO 8 7.681 -3.489 -3.966 71 HD3 PRO 8 HD1 PRO 8 7.822 -5.240 -4.240 72 H GLY 9 HN GLY 9 7.224 -5.997 1.143 73 HA2 GLY 9 HA2 GLY 9 7.043 -3.241 2.177 74 HA3 GLY 9 HA1 GLY 9 6.233 -4.632 2.882 75 H ASP 10 HN ASP 10 8.811 -6.184 2.405 76 HA ASP 10 HA ASP 10 10.365 -5.031 4.627 77 HB2 ASP 10 HB2 ASP 10 9.711 -7.936 4.116 78 HB3 ASP 10 HB1 ASP 10 10.944 -7.405 5.253 79 H ASN 11 HN ASN 11 10.382 -6.913 1.682 80 HA ASN 11 HA ASN 11 13.287 -6.908 1.551 81 HB2 ASN 11 HB2 ASN 11 12.024 -8.939 0.893 82 HB3 ASN 11 HB1 ASN 11 11.256 -8.022 -0.398 83 HD21 ASN 11 HD21 ASN 11 12.061 -9.159 -2.097 84 HD22 ASN 11 HD22 ASN 11 13.742 -9.215 -2.507 85 H ALA 12 HN ALA 12 12.947 -4.427 1.537 86 HA ALA 12 HA ALA 12 13.250 -3.548 -1.208 87 HB1 ALA 12 HB1 ALA 12 11.168 -2.244 0.530 88 HB2 ALA 12 HB2 ALA 12 10.806 -3.417 -0.732 89 HB3 ALA 12 HB3 ALA 12 11.547 -1.876 -1.153 90 H THR 13 HN THR 13 13.932 -1.282 -1.333 91 HA THR 13 HA THR 13 15.819 -0.619 0.733 92 HB THR 13 HB THR 13 16.363 1.307 -0.713 93 HG1 THR 13 HG1 THR 13 14.600 0.355 -2.683 94 HG21 THR 13 HG21 THR 13 17.163 0.029 -2.642 95 HG22 THR 13 HG22 THR 13 16.093 -1.304 -2.195 96 HG23 THR 13 HG23 THR 13 17.424 -0.846 -1.132 97 HA PRO 14 HA PRO 14 13.439 2.249 3.143 98 HB2 PRO 14 HB2 PRO 14 15.210 4.387 3.261 99 HB3 PRO 14 HB1 PRO 14 15.281 2.967 4.317 100 HG2 PRO 14 HG2 PRO 14 16.847 3.586 1.875 101 HG3 PRO 14 HG1 PRO 14 17.360 2.812 3.397 102 HD2 PRO 14 HD2 PRO 14 16.902 1.351 1.197 103 HD3 PRO 14 HD1 PRO 14 16.473 0.748 2.808 104 H GLU 15 HN GLU 15 15.010 3.394 0.231 105 HA GLU 15 HA GLU 15 13.483 5.719 -0.199 106 HB2 GLU 15 HB2 GLU 15 15.594 5.283 -1.351 107 HB3 GLU 15 HB1 GLU 15 14.885 3.892 -2.160 108 HG2 GLU 15 HG2 GLU 15 13.244 5.478 -3.224 109 HG3 GLU 15 HG1 GLU 15 14.216 6.794 -2.563 110 H LYS 16 HN LYS 16 13.091 2.366 -1.220 111 HA LYS 16 HA LYS 16 10.769 2.904 -2.811 112 HB2 LYS 16 HB2 LYS 16 12.414 1.060 -3.270 113 HB3 LYS 16 HB1 LYS 16 11.805 0.240 -1.838 114 HG2 LYS 16 HG2 LYS 16 10.797 -0.706 -3.806 115 HG3 LYS 16 HG1 LYS 16 9.568 0.154 -2.874 116 HD2 LYS 16 HD2 LYS 16 9.703 2.046 -4.365 117 HD3 LYS 16 HD1 LYS 16 11.036 1.299 -5.244 118 HE2 LYS 16 HE2 LYS 16 9.544 -0.527 -5.924 119 HE3 LYS 16 HE1 LYS 16 8.214 0.250 -5.065 120 HZ1 LYS 16 HZ1 LYS 16 8.191 0.726 -7.449 121 HZ2 LYS 16 HZ2 LYS 16 9.712 1.452 -7.329 122 HZ3 LYS 16 HZ3 LYS 16 8.385 2.137 -6.536 123 H LEU 17 HN LEU 17 11.426 1.617 0.402 124 HA LEU 17 HA LEU 17 8.846 0.757 1.025 125 HB2 LEU 17 HB2 LEU 17 11.085 1.754 2.751 126 HB3 LEU 17 HB1 LEU 17 9.573 1.185 3.424 127 HG LEU 17 HG LEU 17 11.504 -0.436 1.766 128 HD11 LEU 17 HD11 LEU 17 10.781 -0.566 4.686 129 HD12 LEU 17 HD12 LEU 17 12.305 0.018 4.016 130 HD13 LEU 17 HD13 LEU 17 11.855 -1.679 3.836 131 HD21 LEU 17 HD21 LEU 17 10.025 -2.332 2.408 132 HD22 LEU 17 HD22 LEU 17 9.276 -1.180 1.306 133 HD23 LEU 17 HD23 LEU 17 8.861 -1.157 3.020 134 H ALA 18 HN ALA 18 10.282 3.946 1.113 135 HA ALA 18 HA ALA 18 8.269 5.262 2.553 136 HB1 ALA 18 HB1 ALA 18 9.119 7.299 1.535 137 HB2 ALA 18 HB2 ALA 18 10.012 6.344 0.350 138 HB3 ALA 18 HB3 ALA 18 10.445 6.260 2.058 139 H LYS 19 HN LYS 19 8.606 4.504 -0.880 140 HA LYS 19 HA LYS 19 6.167 5.816 -1.609 141 HB2 LYS 19 HB2 LYS 19 8.071 5.433 -3.187 142 HB3 LYS 19 HB1 LYS 19 7.693 3.718 -3.159 143 HG2 LYS 19 HG2 LYS 19 6.780 4.793 -5.143 144 HG3 LYS 19 HG1 LYS 19 5.493 4.172 -4.107 145 HD2 LYS 19 HD2 LYS 19 5.139 6.421 -3.203 146 HD3 LYS 19 HD1 LYS 19 6.429 7.040 -4.233 147 HE2 LYS 19 HE2 LYS 19 3.901 5.727 -5.222 148 HE3 LYS 19 HE1 LYS 19 4.165 7.466 -5.136 149 HZ1 LYS 19 HZ1 LYS 19 5.996 7.232 -6.688 150 HZ2 LYS 19 HZ2 LYS 19 4.575 6.613 -7.356 151 HZ3 LYS 19 HZ3 LYS 19 5.758 5.561 -6.767 152 H TYR 20 HN TYR 20 7.121 2.593 -0.647 153 HA TYR 20 HA TYR 20 4.729 1.237 -1.208 154 HB2 TYR 20 HB2 TYR 20 6.710 0.008 -0.567 155 HB3 TYR 20 HB1 TYR 20 6.755 0.820 0.995 156 HD1 TYR 20 HD1 TYR 20 4.711 -1.523 -1.052 157 HD2 TYR 20 HD2 TYR 20 5.648 -0.097 2.848 158 HE1 TYR 20 HE1 TYR 20 3.364 -3.327 -0.069 159 HE2 TYR 20 HE2 TYR 20 4.299 -1.899 3.837 160 HH TYR 20 HH TYR 20 3.165 -4.553 2.005 161 H GLN 21 HN GLN 21 5.761 3.146 1.580 162 HA GLN 21 HA GLN 21 3.470 2.781 3.164 163 HB2 GLN 21 HB2 GLN 21 5.377 5.120 2.982 164 HB3 GLN 21 HB1 GLN 21 4.157 4.937 4.234 165 HG2 GLN 21 HG2 GLN 21 5.223 2.945 5.056 166 HG3 GLN 21 HG1 GLN 21 6.375 2.970 3.720 167 HE21 GLN 21 HE21 GLN 21 8.152 3.076 5.088 168 HE22 GLN 21 HE22 GLN 21 8.549 4.502 5.981 169 H ALA 22 HN ALA 22 4.179 4.981 0.531 170 HA ALA 22 HA ALA 22 1.860 6.586 0.790 171 HB1 ALA 22 HB1 ALA 22 3.616 6.047 -1.597 172 HB2 ALA 22 HB2 ALA 22 3.791 7.364 -0.440 173 HB3 ALA 22 HB3 ALA 22 2.388 7.308 -1.506 174 H ASP 23 HN ASP 23 2.649 3.717 -1.094 175 HA ASP 23 HA ASP 23 0.168 3.577 -2.485 176 HB2 ASP 23 HB2 ASP 23 2.346 2.465 -3.165 177 HB3 ASP 23 HB1 ASP 23 2.048 1.280 -1.892 178 H LEU 24 HN LEU 24 1.435 2.182 0.476 179 HA LEU 24 HA LEU 24 -0.792 0.597 1.166 180 HB2 LEU 24 HB2 LEU 24 1.470 0.442 2.199 181 HB3 LEU 24 HB1 LEU 24 1.207 1.993 2.960 182 HG LEU 24 HG LEU 24 0.939 -0.139 4.367 183 HD11 LEU 24 HD11 LEU 24 0.338 2.068 5.160 184 HD12 LEU 24 HD12 LEU 24 -0.848 0.875 5.688 185 HD13 LEU 24 HD13 LEU 24 -1.221 1.955 4.345 186 HD21 LEU 24 HD21 LEU 24 -1.313 -1.108 4.343 187 HD22 LEU 24 HD22 LEU 24 -0.457 -1.390 2.826 188 HD23 LEU 24 HD23 LEU 24 -1.703 -0.145 2.919 189 H ALA 25 HN ALA 25 -0.007 3.997 1.724 190 HA ALA 25 HA ALA 25 -2.231 4.678 3.287 191 HB1 ALA 25 HB1 ALA 25 -1.814 6.967 2.593 192 HB2 ALA 25 HB2 ALA 25 -0.782 6.396 1.281 193 HB3 ALA 25 HB3 ALA 25 -0.297 6.147 2.958 194 H LYS 26 HN LYS 26 -1.771 4.560 -0.209 195 HA LYS 26 HA LYS 26 -4.291 5.466 -1.013 196 HB2 LYS 26 HB2 LYS 26 -2.419 5.181 -2.565 197 HB3 LYS 26 HB1 LYS 26 -2.452 3.445 -2.319 198 HG2 LYS 26 HG2 LYS 26 -4.928 4.732 -3.319 199 HG3 LYS 26 HG1 LYS 26 -3.561 4.600 -4.425 200 HD2 LYS 26 HD2 LYS 26 -3.472 2.177 -3.987 201 HD3 LYS 26 HD1 LYS 26 -4.875 2.331 -2.929 202 HE2 LYS 26 HE2 LYS 26 -4.827 3.047 -5.857 203 HE3 LYS 26 HE1 LYS 26 -5.447 1.534 -5.198 204 HZ1 LYS 26 HZ1 LYS 26 -7.218 3.117 -5.622 205 HZ2 LYS 26 HZ2 LYS 26 -6.502 4.240 -4.583 206 HZ3 LYS 26 HZ3 LYS 26 -7.101 2.783 -3.970 207 H TYR 27 HN TYR 27 -3.145 2.247 -0.139 208 HA TYR 27 HA TYR 27 -5.532 0.840 -0.640 209 HB2 TYR 27 HB2 TYR 27 -3.452 -0.360 -0.301 210 HB3 TYR 27 HB1 TYR 27 -3.288 0.299 1.318 211 HD1 TYR 27 HD1 TYR 27 -5.355 -1.964 -0.771 212 HD2 TYR 27 HD2 TYR 27 -4.248 -0.806 3.172 213 HE1 TYR 27 HE1 TYR 27 -6.520 -3.930 0.130 214 HE2 TYR 27 HE2 TYR 27 -5.415 -2.766 4.081 215 HH TYR 27 HH TYR 27 -7.084 -4.350 3.519 216 H GLN 28 HN GLN 28 -4.303 2.434 2.272 217 HA GLN 28 HA GLN 28 -6.391 1.718 4.001 218 HB2 GLN 28 HB2 GLN 28 -4.649 4.189 4.023 219 HB3 GLN 28 HB1 GLN 28 -5.703 3.702 5.339 220 HG2 GLN 28 HG2 GLN 28 -4.394 1.636 5.601 221 HG3 GLN 28 HG1 GLN 28 -3.318 2.174 4.313 222 HE21 GLN 28 HE21 GLN 28 -3.491 4.963 5.141 223 HE22 GLN 28 HE22 GLN 28 -2.513 5.102 6.557 224 H LYS 29 HN LYS 29 -5.969 4.535 1.901 225 HA LYS 29 HA LYS 29 -8.185 5.978 2.825 226 HB2 LYS 29 HB2 LYS 29 -6.360 6.966 1.500 227 HB3 LYS 29 HB1 LYS 29 -6.901 6.061 0.090 228 HG2 LYS 29 HG2 LYS 29 -8.961 7.291 0.021 229 HG3 LYS 29 HG1 LYS 29 -8.576 8.098 1.541 230 HD2 LYS 29 HD2 LYS 29 -8.147 9.573 -0.349 231 HD3 LYS 29 HD1 LYS 29 -6.642 9.166 0.476 232 HE2 LYS 29 HE2 LYS 29 -6.167 7.475 -1.230 233 HE3 LYS 29 HE1 LYS 29 -7.672 7.886 -2.052 234 HZ1 LYS 29 HZ1 LYS 29 -6.807 10.134 -2.381 235 HZ2 LYS 29 HZ2 LYS 29 -5.820 8.968 -3.110 236 HZ3 LYS 29 HZ3 LYS 29 -5.348 9.685 -1.654 237 H ASP 30 HN ASP 30 -7.857 3.830 0.013 238 HA ASP 30 HA ASP 30 -10.580 4.020 -0.753 239 HB2 ASP 30 HB2 ASP 30 -8.837 3.278 -2.316 240 HB3 ASP 30 HB1 ASP 30 -8.585 1.824 -1.347 241 H LEU 31 HN LEU 31 -8.809 1.888 1.387 242 HA LEU 31 HA LEU 31 -10.846 0.002 1.883 243 HB2 LEU 31 HB2 LEU 31 -8.453 -0.283 2.497 244 HB3 LEU 31 HB1 LEU 31 -8.651 0.937 3.736 245 HG LEU 31 HG LEU 31 -10.278 -0.530 4.889 246 HD11 LEU 31 HD11 LEU 31 -9.469 -2.522 2.774 247 HD12 LEU 31 HD12 LEU 31 -11.078 -1.842 3.018 248 HD13 LEU 31 HD13 LEU 31 -10.375 -2.903 4.237 249 HD21 LEU 31 HD21 LEU 31 -7.571 -1.735 4.339 250 HD22 LEU 31 HD22 LEU 31 -8.607 -2.113 5.718 251 HD23 LEU 31 HD23 LEU 31 -7.935 -0.492 5.537 252 H ALA 32 HN ALA 32 -9.936 2.975 3.565 253 HA ALA 32 HA ALA 32 -11.937 2.909 5.537 254 HB1 ALA 32 HB1 ALA 32 -9.944 4.326 5.654 255 HB2 ALA 32 HB2 ALA 32 -11.425 5.257 5.866 256 HB3 ALA 32 HB3 ALA 32 -10.570 5.300 4.324 257 H ASP 33 HN ASP 33 -11.851 4.181 2.279 258 HA ASP 33 HA ASP 33 -14.346 5.517 2.352 259 HB2 ASP 33 HB2 ASP 33 -12.778 6.120 0.642 260 HB3 ASP 33 HB1 ASP 33 -12.675 4.459 0.070 261 H TYR 34 HN TYR 34 -13.361 2.254 1.577 262 HA TYR 34 HA TYR 34 -15.992 1.445 0.742 263 HB2 TYR 34 HB2 TYR 34 -14.078 0.353 -0.253 264 HB3 TYR 34 HB1 TYR 34 -13.478 -0.123 1.329 265 HD1 TYR 34 HD1 TYR 34 -16.761 -0.428 -0.449 266 HD2 TYR 34 HD2 TYR 34 -13.639 -2.376 1.681 267 HE1 TYR 34 HE1 TYR 34 -17.967 -2.556 -0.637 268 HE2 TYR 34 HE2 TYR 34 -14.834 -4.505 1.497 269 HH TYR 34 HH TYR 34 -17.539 -4.929 -0.560 270 HN1 NH2 35 HN1 NH2 35 -17.480 1.569 2.286 271 HN2 NH2 35 HN2 NH2 35 -17.384 0.808 3.835 Start of MODEL 8 1 H1 ACE 0 HA1 ACE 0 -12.784 -0.438 -2.660 2 H2 ACE 0 HA2 ACE 0 -14.399 -1.073 -2.353 3 H3 ACE 0 HA3 ACE 0 -14.135 -0.061 -3.771 4 HA PRO 1 HA PRO 1 -12.743 -3.089 -1.368 5 HB2 PRO 1 HB2 PRO 1 -12.164 -5.763 -1.992 6 HB3 PRO 1 HB1 PRO 1 -13.583 -5.193 -1.096 7 HG2 PRO 1 HG2 PRO 1 -13.330 -5.940 -3.953 8 HG3 PRO 1 HG1 PRO 1 -14.692 -6.166 -2.835 9 HD2 PRO 1 HD2 PRO 1 -14.733 -4.239 -4.705 10 HD3 PRO 1 HD1 PRO 1 -15.443 -3.985 -3.096 11 HA PRO 2 HA PRO 2 -8.778 -2.481 -3.413 12 HB2 PRO 2 HB2 PRO 2 -7.503 -1.389 -1.306 13 HB3 PRO 2 HB1 PRO 2 -8.712 -0.481 -2.240 14 HG2 PRO 2 HG2 PRO 2 -9.007 -1.865 0.383 15 HG3 PRO 2 HG1 PRO 2 -9.617 -0.279 -0.134 16 HD2 PRO 2 HD2 PRO 2 -11.166 -2.533 -0.086 17 HD3 PRO 2 HD1 PRO 2 -11.442 -1.176 -1.194 18 H THR 3 HN THR 3 -7.334 -4.055 -3.698 19 HA THR 3 HA THR 3 -6.844 -6.050 -1.666 20 HB THR 3 HB THR 3 -5.503 -5.697 -4.355 21 HG1 THR 3 HG1 THR 3 -7.941 -6.033 -4.184 22 HG21 THR 3 HG21 THR 3 -5.760 -8.109 -2.555 23 HG22 THR 3 HG22 THR 3 -4.289 -7.177 -2.832 24 HG23 THR 3 HG23 THR 3 -5.013 -8.092 -4.154 25 H LYS 4 HN LYS 4 -4.886 -6.357 -0.573 26 HA LYS 4 HA LYS 4 -3.458 -4.087 0.190 27 HB2 LYS 4 HB2 LYS 4 -2.626 -6.990 0.331 28 HB3 LYS 4 HB1 LYS 4 -1.836 -5.672 1.197 29 HG2 LYS 4 HG2 LYS 4 -3.916 -5.234 2.407 30 HG3 LYS 4 HG1 LYS 4 -4.690 -6.566 1.548 31 HD2 LYS 4 HD2 LYS 4 -2.930 -8.077 2.490 32 HD3 LYS 4 HD1 LYS 4 -2.380 -6.717 3.472 33 HE2 LYS 4 HE2 LYS 4 -3.847 -8.111 4.785 34 HE3 LYS 4 HE1 LYS 4 -4.633 -6.566 4.466 35 HZ1 LYS 4 HZ1 LYS 4 -5.907 -7.612 2.704 36 HZ2 LYS 4 HZ2 LYS 4 -6.150 -8.425 4.164 37 HZ3 LYS 4 HZ3 LYS 4 -5.139 -9.092 2.986 38 HA PRO 5 HA PRO 5 -0.747 -3.222 -3.166 39 HB2 PRO 5 HB2 PRO 5 1.479 -2.446 -1.659 40 HB3 PRO 5 HB1 PRO 5 0.157 -1.386 -2.183 41 HG2 PRO 5 HG2 PRO 5 0.624 -2.656 0.449 42 HG3 PRO 5 HG1 PRO 5 -0.128 -1.095 0.048 43 HD2 PRO 5 HD2 PRO 5 -1.587 -3.240 0.804 44 HD3 PRO 5 HD1 PRO 5 -2.192 -2.037 -0.360 45 H THR 6 HN THR 6 0.326 -4.593 -4.366 46 HA THR 6 HA THR 6 1.537 -6.933 -3.224 47 HB THR 6 HB THR 6 1.608 -6.114 -6.118 48 HG1 THR 6 HG1 THR 6 -0.471 -7.530 -4.764 49 HG21 THR 6 HG21 THR 6 1.602 -8.530 -6.500 50 HG22 THR 6 HG22 THR 6 1.536 -8.810 -4.762 51 HG23 THR 6 HG23 THR 6 2.959 -8.058 -5.479 52 H LYS 7 HN LYS 7 2.551 -3.824 -4.058 53 HA LYS 7 HA LYS 7 5.201 -4.198 -4.845 54 HB2 LYS 7 HB2 LYS 7 4.001 -1.967 -3.196 55 HB3 LYS 7 HB1 LYS 7 5.598 -1.917 -3.928 56 HG2 LYS 7 HG2 LYS 7 2.982 -2.138 -5.406 57 HG3 LYS 7 HG1 LYS 7 3.962 -0.677 -5.243 58 HD2 LYS 7 HD2 LYS 7 5.810 -1.811 -6.420 59 HD3 LYS 7 HD1 LYS 7 4.796 -3.238 -6.615 60 HE2 LYS 7 HE2 LYS 7 4.748 -1.983 -8.660 61 HE3 LYS 7 HE1 LYS 7 3.172 -1.849 -7.883 62 HZ1 LYS 7 HZ1 LYS 7 3.835 0.327 -7.036 63 HZ2 LYS 7 HZ2 LYS 7 3.898 0.282 -8.723 64 HZ3 LYS 7 HZ3 LYS 7 5.325 0.193 -7.823 65 HA PRO 8 HA PRO 8 7.197 -5.912 -1.320 66 HB2 PRO 8 HB2 PRO 8 9.678 -4.772 -1.586 67 HB3 PRO 8 HB1 PRO 8 9.111 -6.134 -2.567 68 HG2 PRO 8 HG2 PRO 8 9.194 -3.236 -3.239 69 HG3 PRO 8 HG1 PRO 8 9.612 -4.640 -4.245 70 HD2 PRO 8 HD2 PRO 8 7.256 -3.370 -4.521 71 HD3 PRO 8 HD1 PRO 8 7.396 -5.134 -4.716 72 H GLY 9 HN GLY 9 6.872 -5.344 0.697 73 HA2 GLY 9 HA2 GLY 9 7.526 -2.591 1.528 74 HA3 GLY 9 HA1 GLY 9 6.072 -3.410 2.077 75 H ASP 10 HN ASP 10 8.727 -5.454 1.746 76 HA ASP 10 HA ASP 10 9.448 -5.177 4.585 77 HB2 ASP 10 HB2 ASP 10 9.075 -7.797 3.117 78 HB3 ASP 10 HB1 ASP 10 9.562 -7.612 4.795 79 H ASN 11 HN ASN 11 10.347 -6.939 1.648 80 HA ASN 11 HA ASN 11 13.155 -6.846 2.369 81 HB2 ASN 11 HB2 ASN 11 13.471 -8.308 0.416 82 HB3 ASN 11 HB1 ASN 11 12.231 -8.936 1.494 83 HD21 ASN 11 HD21 ASN 11 12.716 -9.407 -1.367 84 HD22 ASN 11 HD22 ASN 11 11.238 -8.997 -2.165 85 H ALA 12 HN ALA 12 11.971 -4.340 1.784 86 HA ALA 12 HA ALA 12 13.177 -3.661 -0.810 87 HB1 ALA 12 HB1 ALA 12 10.936 -2.198 0.567 88 HB2 ALA 12 HB2 ALA 12 10.703 -3.434 -0.668 89 HB3 ALA 12 HB3 ALA 12 11.545 -1.940 -1.068 90 H THR 13 HN THR 13 14.026 -1.482 -0.993 91 HA THR 13 HA THR 13 15.688 -0.711 1.192 92 HB THR 13 HB THR 13 16.251 1.229 -0.306 93 HG1 THR 13 HG1 THR 13 15.385 0.781 -2.559 94 HG21 THR 13 HG21 THR 13 17.520 -0.852 -0.385 95 HG22 THR 13 HG22 THR 13 17.379 -0.143 -1.994 96 HG23 THR 13 HG23 THR 13 16.369 -1.519 -1.543 97 HA PRO 14 HA PRO 14 13.236 2.184 3.430 98 HB2 PRO 14 HB2 PRO 14 14.924 4.399 3.503 99 HB3 PRO 14 HB1 PRO 14 15.008 3.021 4.615 100 HG2 PRO 14 HG2 PRO 14 16.626 3.605 2.202 101 HG3 PRO 14 HG1 PRO 14 17.111 2.881 3.757 102 HD2 PRO 14 HD2 PRO 14 16.757 1.359 1.583 103 HD3 PRO 14 HD1 PRO 14 16.298 0.785 3.193 104 H GLU 15 HN GLU 15 14.831 3.472 0.547 105 HA GLU 15 HA GLU 15 13.095 5.658 0.142 106 HB2 GLU 15 HB2 GLU 15 15.281 5.467 -0.963 107 HB3 GLU 15 HB1 GLU 15 14.696 4.084 -1.881 108 HG2 GLU 15 HG2 GLU 15 12.970 5.556 -2.896 109 HG3 GLU 15 HG1 GLU 15 13.711 6.920 -2.062 110 H LYS 16 HN LYS 16 13.078 2.325 -0.973 111 HA LYS 16 HA LYS 16 10.790 2.595 -2.640 112 HB2 LYS 16 HB2 LYS 16 12.504 0.833 -2.947 113 HB3 LYS 16 HB1 LYS 16 12.021 0.119 -1.416 114 HG2 LYS 16 HG2 LYS 16 11.092 -1.102 -3.302 115 HG3 LYS 16 HG1 LYS 16 9.816 -0.374 -2.325 116 HD2 LYS 16 HD2 LYS 16 9.462 1.351 -3.918 117 HD3 LYS 16 HD1 LYS 16 10.927 0.924 -4.803 118 HE2 LYS 16 HE2 LYS 16 8.513 -0.861 -4.514 119 HE3 LYS 16 HE1 LYS 16 8.840 0.165 -5.910 120 HZ1 LYS 16 HZ1 LYS 16 10.928 -1.055 -6.229 121 HZ2 LYS 16 HZ2 LYS 16 9.574 -2.062 -6.353 122 HZ3 LYS 16 HZ3 LYS 16 10.522 -2.087 -4.952 123 H LEU 17 HN LEU 17 11.354 1.559 0.685 124 HA LEU 17 HA LEU 17 8.751 0.720 1.273 125 HB2 LEU 17 HB2 LEU 17 10.876 1.889 3.047 126 HB3 LEU 17 HB1 LEU 17 9.375 1.223 3.650 127 HG LEU 17 HG LEU 17 11.551 -0.273 2.192 128 HD11 LEU 17 HD11 LEU 17 11.810 -1.463 4.284 129 HD12 LEU 17 HD12 LEU 17 10.519 -0.508 5.013 130 HD13 LEU 17 HD13 LEU 17 12.027 0.268 4.536 131 HD21 LEU 17 HD21 LEU 17 8.856 -1.193 3.171 132 HD22 LEU 17 HD22 LEU 17 10.160 -2.268 2.665 133 HD23 LEU 17 HD23 LEU 17 9.431 -1.159 1.503 134 H ALA 18 HN ALA 18 10.250 3.909 1.415 135 HA ALA 18 HA ALA 18 8.129 5.278 2.628 136 HB1 ALA 18 HB1 ALA 18 10.110 6.326 0.616 137 HB2 ALA 18 HB2 ALA 18 10.372 6.224 2.357 138 HB3 ALA 18 HB3 ALA 18 9.128 7.296 1.713 139 H LYS 19 HN LYS 19 8.848 4.633 -0.772 140 HA LYS 19 HA LYS 19 6.550 5.990 -1.767 141 HB2 LYS 19 HB2 LYS 19 8.572 5.582 -3.118 142 HB3 LYS 19 HB1 LYS 19 8.251 3.856 -3.066 143 HG2 LYS 19 HG2 LYS 19 6.353 4.059 -4.430 144 HG3 LYS 19 HG1 LYS 19 6.286 5.809 -4.218 145 HD2 LYS 19 HD2 LYS 19 7.153 5.169 -6.430 146 HD3 LYS 19 HD1 LYS 19 8.338 6.070 -5.484 147 HE2 LYS 19 HE2 LYS 19 9.417 3.951 -4.860 148 HE3 LYS 19 HE1 LYS 19 8.250 3.077 -5.848 149 HZ1 LYS 19 HZ1 LYS 19 10.288 3.393 -7.054 150 HZ2 LYS 19 HZ2 LYS 19 10.230 5.063 -6.815 151 HZ3 LYS 19 HZ3 LYS 19 9.068 4.308 -7.786 152 H TYR 20 HN TYR 20 7.273 2.687 -0.835 153 HA TYR 20 HA TYR 20 4.876 1.476 -1.637 154 HB2 TYR 20 HB2 TYR 20 6.683 0.077 -0.965 155 HB3 TYR 20 HB1 TYR 20 6.804 0.875 0.599 156 HD1 TYR 20 HD1 TYR 20 4.513 -1.232 -1.442 157 HD2 TYR 20 HD2 TYR 20 5.719 -0.031 2.458 158 HE1 TYR 20 HE1 TYR 20 3.050 -2.948 -0.469 159 HE2 TYR 20 HE2 TYR 20 4.255 -1.745 3.439 160 HH TYR 20 HH TYR 20 2.652 -4.143 1.474 161 H GLN 21 HN GLN 21 5.760 3.174 1.342 162 HA GLN 21 HA GLN 21 3.348 2.730 2.714 163 HB2 GLN 21 HB2 GLN 21 5.417 4.904 2.935 164 HB3 GLN 21 HB1 GLN 21 4.010 4.829 3.987 165 HG2 GLN 21 HG2 GLN 21 6.096 2.678 3.702 166 HG3 GLN 21 HG1 GLN 21 5.987 3.838 5.025 167 HE21 GLN 21 HE21 GLN 21 5.836 0.899 5.042 168 HE22 GLN 21 HE22 GLN 21 4.331 0.513 5.796 169 H ALA 22 HN ALA 22 4.222 4.977 0.222 170 HA ALA 22 HA ALA 22 1.988 6.706 0.507 171 HB1 ALA 22 HB1 ALA 22 2.573 7.484 -1.742 172 HB2 ALA 22 HB2 ALA 22 3.703 6.140 -1.909 173 HB3 ALA 22 HB3 ALA 22 3.991 7.391 -0.700 174 H ASP 23 HN ASP 23 2.632 3.784 -1.369 175 HA ASP 23 HA ASP 23 0.050 3.772 -2.621 176 HB2 ASP 23 HB2 ASP 23 2.119 2.630 -3.542 177 HB3 ASP 23 HB1 ASP 23 1.916 1.411 -2.283 178 H LEU 24 HN LEU 24 1.497 2.413 0.244 179 HA LEU 24 HA LEU 24 -0.607 0.772 1.119 180 HB2 LEU 24 HB2 LEU 24 1.776 0.972 2.022 181 HB3 LEU 24 HB1 LEU 24 1.241 2.409 2.860 182 HG LEU 24 HG LEU 24 1.380 0.273 4.218 183 HD11 LEU 24 HD11 LEU 24 -1.233 1.764 4.130 184 HD12 LEU 24 HD12 LEU 24 0.210 2.223 5.033 185 HD13 LEU 24 HD13 LEU 24 -0.674 0.759 5.465 186 HD21 LEU 24 HD21 LEU 24 -0.508 -1.254 4.075 187 HD22 LEU 24 HD22 LEU 24 0.393 -1.221 2.559 188 HD23 LEU 24 HD23 LEU 24 -1.139 -0.362 2.694 189 H ALA 25 HN ALA 25 0.068 4.219 1.564 190 HA ALA 25 HA ALA 25 -2.160 4.878 3.133 191 HB1 ALA 25 HB1 ALA 25 -0.732 6.573 1.091 192 HB2 ALA 25 HB2 ALA 25 -0.269 6.385 2.782 193 HB3 ALA 25 HB3 ALA 25 -1.795 7.165 2.368 194 H LYS 26 HN LYS 26 -1.715 4.784 -0.371 195 HA LYS 26 HA LYS 26 -4.259 5.580 -1.187 196 HB2 LYS 26 HB2 LYS 26 -2.382 5.275 -2.738 197 HB3 LYS 26 HB1 LYS 26 -2.401 3.547 -2.439 198 HG2 LYS 26 HG2 LYS 26 -4.695 3.467 -3.390 199 HG3 LYS 26 HG1 LYS 26 -4.521 5.168 -3.821 200 HD2 LYS 26 HD2 LYS 26 -2.596 4.634 -5.214 201 HD3 LYS 26 HD1 LYS 26 -2.717 2.937 -4.752 202 HE2 LYS 26 HE2 LYS 26 -3.697 3.278 -6.939 203 HE3 LYS 26 HE1 LYS 26 -4.943 2.831 -5.778 204 HZ1 LYS 26 HZ1 LYS 26 -5.674 4.634 -7.199 205 HZ2 LYS 26 HZ2 LYS 26 -4.366 5.588 -6.712 206 HZ3 LYS 26 HZ3 LYS 26 -5.558 5.160 -5.596 207 H TYR 27 HN TYR 27 -3.021 2.431 -0.229 208 HA TYR 27 HA TYR 27 -5.333 0.915 -0.731 209 HB2 TYR 27 HB2 TYR 27 -3.258 -0.224 -0.371 210 HB3 TYR 27 HB1 TYR 27 -3.039 0.543 1.193 211 HD1 TYR 27 HD1 TYR 27 -5.470 -1.683 -0.569 212 HD2 TYR 27 HD2 TYR 27 -3.528 -0.694 3.081 213 HE1 TYR 27 HE1 TYR 27 -6.533 -3.613 0.510 214 HE2 TYR 27 HE2 TYR 27 -4.582 -2.625 4.168 215 HH TYR 27 HH TYR 27 -6.306 -5.035 2.374 216 H GLN 28 HN GLN 28 -4.185 2.480 2.244 217 HA GLN 28 HA GLN 28 -6.383 1.734 3.838 218 HB2 GLN 28 HB2 GLN 28 -4.482 4.067 4.109 219 HB3 GLN 28 HB1 GLN 28 -5.644 3.588 5.339 220 HG2 GLN 28 HG2 GLN 28 -4.535 1.389 5.496 221 HG3 GLN 28 HG1 GLN 28 -3.341 1.930 4.317 222 HE21 GLN 28 HE21 GLN 28 -3.319 4.652 5.420 223 HE22 GLN 28 HE22 GLN 28 -2.410 4.550 6.886 224 H LYS 29 HN LYS 29 -5.864 4.370 1.623 225 HA LYS 29 HA LYS 29 -7.937 6.080 2.373 226 HB2 LYS 29 HB2 LYS 29 -6.214 6.736 0.788 227 HB3 LYS 29 HB1 LYS 29 -6.762 5.522 -0.358 228 HG2 LYS 29 HG2 LYS 29 -8.892 6.724 -0.587 229 HG3 LYS 29 HG1 LYS 29 -8.296 7.956 0.527 230 HD2 LYS 29 HD2 LYS 29 -6.459 8.457 -1.010 231 HD3 LYS 29 HD1 LYS 29 -7.049 7.220 -2.120 232 HE2 LYS 29 HE2 LYS 29 -8.558 9.690 -1.275 233 HE3 LYS 29 HE1 LYS 29 -7.721 9.477 -2.810 234 HZ1 LYS 29 HZ1 LYS 29 -10.084 9.065 -3.032 235 HZ2 LYS 29 HZ2 LYS 29 -10.019 7.858 -1.854 236 HZ3 LYS 29 HZ3 LYS 29 -9.214 7.645 -3.325 237 H ASP 30 HN ASP 30 -7.950 3.627 -0.219 238 HA ASP 30 HA ASP 30 -10.755 3.757 -0.602 239 HB2 ASP 30 HB2 ASP 30 -8.669 1.763 -1.452 240 HB3 ASP 30 HB1 ASP 30 -10.382 1.506 -1.779 241 H LEU 31 HN LEU 31 -8.695 1.880 1.484 242 HA LEU 31 HA LEU 31 -10.547 -0.138 2.176 243 HB2 LEU 31 HB2 LEU 31 -8.087 -0.225 2.584 244 HB3 LEU 31 HB1 LEU 31 -8.296 0.964 3.855 245 HG LEU 31 HG LEU 31 -9.687 -0.625 5.117 246 HD11 LEU 31 HD11 LEU 31 -10.622 -1.939 3.328 247 HD12 LEU 31 HD12 LEU 31 -9.713 -2.995 4.406 248 HD13 LEU 31 HD13 LEU 31 -9.020 -2.508 2.860 249 HD21 LEU 31 HD21 LEU 31 -7.303 -0.499 5.541 250 HD22 LEU 31 HD22 LEU 31 -6.998 -1.680 4.267 251 HD23 LEU 31 HD23 LEU 31 -7.876 -2.158 5.721 252 H ALA 32 HN ALA 32 -9.702 2.923 3.767 253 HA ALA 32 HA ALA 32 -11.544 2.739 5.878 254 HB1 ALA 32 HB1 ALA 32 -10.434 5.190 4.527 255 HB2 ALA 32 HB2 ALA 32 -9.699 4.326 5.877 256 HB3 ALA 32 HB3 ALA 32 -11.239 5.158 6.095 257 H ASP 33 HN ASP 33 -11.828 3.806 2.584 258 HA ASP 33 HA ASP 33 -14.430 4.959 2.862 259 HB2 ASP 33 HB2 ASP 33 -12.820 5.604 1.070 260 HB3 ASP 33 HB1 ASP 33 -13.023 4.009 0.356 261 H TYR 34 HN TYR 34 -13.151 1.814 2.279 262 HA TYR 34 HA TYR 34 -15.610 0.721 1.226 263 HB2 TYR 34 HB2 TYR 34 -13.380 -0.046 0.435 264 HB3 TYR 34 HB1 TYR 34 -13.056 -0.679 2.044 265 HD1 TYR 34 HD1 TYR 34 -15.677 -0.914 -0.595 266 HD2 TYR 34 HD2 TYR 34 -13.401 -2.935 2.368 267 HE1 TYR 34 HE1 TYR 34 -16.717 -3.032 -1.251 268 HE2 TYR 34 HE2 TYR 34 -14.441 -5.062 1.727 269 HH TYR 34 HH TYR 34 -16.423 -5.354 -1.109 270 HN1 NH2 35 HN1 NH2 35 -16.984 1.181 2.989 271 HN2 NH2 35 HN2 NH2 35 -16.961 0.216 4.423 Start of MODEL 9 1 H1 ACE 0 HA1 ACE 0 -13.607 -1.931 -2.851 2 H2 ACE 0 HA2 ACE 0 -14.848 -2.920 -2.084 3 H3 ACE 0 HA3 ACE 0 -15.107 -2.352 -3.730 4 HA PRO 1 HA PRO 1 -12.711 -3.911 -0.909 5 HB2 PRO 1 HB2 PRO 1 -11.257 -6.279 -0.730 6 HB3 PRO 1 HB1 PRO 1 -12.834 -5.997 0.027 7 HG2 PRO 1 HG2 PRO 1 -12.175 -7.431 -2.480 8 HG3 PRO 1 HG1 PRO 1 -13.422 -7.777 -1.265 9 HD2 PRO 1 HD2 PRO 1 -14.029 -6.635 -3.633 10 HD3 PRO 1 HD1 PRO 1 -14.900 -6.229 -2.138 11 HA PRO 2 HA PRO 2 -9.084 -2.473 -3.053 12 HB2 PRO 2 HB2 PRO 2 -7.686 -1.643 -0.831 13 HB3 PRO 2 HB1 PRO 2 -8.973 -0.696 -1.608 14 HG2 PRO 2 HG2 PRO 2 -9.088 -2.397 0.827 15 HG3 PRO 2 HG1 PRO 2 -9.867 -0.839 0.492 16 HD2 PRO 2 HD2 PRO 2 -11.217 -3.178 0.361 17 HD3 PRO 2 HD1 PRO 2 -11.598 -1.799 -0.689 18 H THR 3 HN THR 3 -7.092 -3.265 -3.563 19 HA THR 3 HA THR 3 -6.254 -5.703 -2.204 20 HB THR 3 HB THR 3 -5.127 -4.466 -4.717 21 HG1 THR 3 HG1 THR 3 -7.383 -6.062 -4.238 22 HG21 THR 3 HG21 THR 3 -4.970 -7.274 -3.616 23 HG22 THR 3 HG22 THR 3 -3.657 -6.096 -3.623 24 HG23 THR 3 HG23 THR 3 -4.285 -6.726 -5.147 25 H LYS 4 HN LYS 4 -4.408 -5.876 -1.060 26 HA LYS 4 HA LYS 4 -3.219 -3.544 0.005 27 HB2 LYS 4 HB2 LYS 4 -2.363 -6.444 0.123 28 HB3 LYS 4 HB1 LYS 4 -1.655 -5.156 1.095 29 HG2 LYS 4 HG2 LYS 4 -3.686 -4.813 2.270 30 HG3 LYS 4 HG1 LYS 4 -4.579 -5.842 1.152 31 HD2 LYS 4 HD2 LYS 4 -4.140 -6.989 3.261 32 HD3 LYS 4 HD1 LYS 4 -3.317 -7.784 1.918 33 HE2 LYS 4 HE2 LYS 4 -1.229 -6.707 2.543 34 HE3 LYS 4 HE1 LYS 4 -2.044 -5.850 3.851 35 HZ1 LYS 4 HZ1 LYS 4 -2.500 -7.944 4.925 36 HZ2 LYS 4 HZ2 LYS 4 -0.841 -7.816 4.622 37 HZ3 LYS 4 HZ3 LYS 4 -1.802 -8.803 3.642 38 HA PRO 5 HA PRO 5 -0.011 -2.428 -2.791 39 HB2 PRO 5 HB2 PRO 5 2.156 -2.303 -1.026 40 HB3 PRO 5 HB1 PRO 5 1.019 -0.984 -1.371 41 HG2 PRO 5 HG2 PRO 5 1.063 -2.895 0.905 42 HG3 PRO 5 HG1 PRO 5 0.627 -1.171 0.871 43 HD2 PRO 5 HD2 PRO 5 -1.268 -3.058 1.005 44 HD3 PRO 5 HD1 PRO 5 -1.504 -1.589 0.024 45 H THR 6 HN THR 6 0.743 -3.812 -4.199 46 HA THR 6 HA THR 6 1.772 -6.390 -3.446 47 HB THR 6 HB THR 6 1.779 -5.161 -6.197 48 HG1 THR 6 HG1 THR 6 -0.324 -6.502 -4.802 49 HG21 THR 6 HG21 THR 6 1.577 -7.492 -6.933 50 HG22 THR 6 HG22 THR 6 1.606 -8.024 -5.252 51 HG23 THR 6 HG23 THR 6 3.026 -7.253 -5.957 52 H LYS 7 HN LYS 7 3.032 -3.293 -3.923 53 HA LYS 7 HA LYS 7 5.553 -3.778 -5.029 54 HB2 LYS 7 HB2 LYS 7 4.828 -1.664 -2.992 55 HB3 LYS 7 HB1 LYS 7 6.200 -1.625 -4.086 56 HG2 LYS 7 HG2 LYS 7 4.641 -1.539 -5.998 57 HG3 LYS 7 HG1 LYS 7 3.293 -1.488 -4.857 58 HD2 LYS 7 HD2 LYS 7 4.338 0.576 -3.868 59 HD3 LYS 7 HD1 LYS 7 5.487 0.556 -5.205 60 HE2 LYS 7 HE2 LYS 7 2.489 0.833 -5.396 61 HE3 LYS 7 HE1 LYS 7 3.687 2.086 -5.706 62 HZ1 LYS 7 HZ1 LYS 7 2.841 1.130 -7.752 63 HZ2 LYS 7 HZ2 LYS 7 3.358 -0.411 -7.283 64 HZ3 LYS 7 HZ3 LYS 7 4.494 0.807 -7.586 65 HA PRO 8 HA PRO 8 7.886 -5.823 -1.889 66 HB2 PRO 8 HB2 PRO 8 10.294 -4.506 -2.106 67 HB3 PRO 8 HB1 PRO 8 9.760 -5.789 -3.208 68 HG2 PRO 8 HG2 PRO 8 9.675 -2.838 -3.562 69 HG3 PRO 8 HG1 PRO 8 10.088 -4.106 -4.737 70 HD2 PRO 8 HD2 PRO 8 7.671 -2.915 -4.750 71 HD3 PRO 8 HD1 PRO 8 7.865 -4.639 -5.148 72 H GLY 9 HN GLY 9 7.743 -5.563 0.227 73 HA2 GLY 9 HA2 GLY 9 8.530 -3.024 1.438 74 HA3 GLY 9 HA1 GLY 9 6.880 -3.567 1.701 75 H ASP 10 HN ASP 10 9.385 -5.903 1.415 76 HA ASP 10 HA ASP 10 9.266 -6.347 4.325 77 HB2 ASP 10 HB2 ASP 10 9.410 -8.361 2.082 78 HB3 ASP 10 HB1 ASP 10 9.713 -8.771 3.764 79 H ASN 11 HN ASN 11 11.246 -6.813 1.439 80 HA ASN 11 HA ASN 11 13.643 -6.395 3.099 81 HB2 ASN 11 HB2 ASN 11 13.312 -8.281 0.754 82 HB3 ASN 11 HB1 ASN 11 14.866 -7.860 1.464 83 HD21 ASN 11 HD21 ASN 11 13.572 -10.451 1.248 84 HD22 ASN 11 HD22 ASN 11 13.445 -11.057 2.862 85 H ALA 12 HN ALA 12 12.258 -4.337 1.944 86 HA ALA 12 HA ALA 12 13.760 -3.657 -0.486 87 HB1 ALA 12 HB1 ALA 12 11.984 -2.180 -1.072 88 HB2 ALA 12 HB2 ALA 12 11.230 -2.371 0.510 89 HB3 ALA 12 HB3 ALA 12 11.266 -3.724 -0.617 90 H THR 13 HN THR 13 14.513 -1.495 -0.731 91 HA THR 13 HA THR 13 15.879 -0.482 1.525 92 HB THR 13 HB THR 13 16.449 1.421 0.004 93 HG1 THR 13 HG1 THR 13 15.726 0.752 -2.301 94 HG21 THR 13 HG21 THR 13 17.716 0.050 -1.606 95 HG22 THR 13 HG22 THR 13 16.773 -1.359 -1.115 96 HG23 THR 13 HG23 THR 13 17.838 -0.563 0.043 97 HA PRO 14 HA PRO 14 13.085 2.339 3.452 98 HB2 PRO 14 HB2 PRO 14 14.703 4.602 3.626 99 HB3 PRO 14 HB1 PRO 14 14.699 3.265 4.788 100 HG2 PRO 14 HG2 PRO 14 16.555 3.817 2.547 101 HG3 PRO 14 HG1 PRO 14 16.882 3.144 4.165 102 HD2 PRO 14 HD2 PRO 14 16.798 1.557 2.005 103 HD3 PRO 14 HD1 PRO 14 16.184 1.011 3.575 104 H GLU 15 HN GLU 15 14.927 3.545 0.706 105 HA GLU 15 HA GLU 15 13.237 5.696 0.033 106 HB2 GLU 15 HB2 GLU 15 15.540 5.437 -0.809 107 HB3 GLU 15 HB1 GLU 15 15.033 4.039 -1.747 108 HG2 GLU 15 HG2 GLU 15 13.500 5.491 -3.028 109 HG3 GLU 15 HG1 GLU 15 14.097 6.876 -2.116 110 H LYS 16 HN LYS 16 13.296 2.305 -0.866 111 HA LYS 16 HA LYS 16 11.170 2.493 -2.773 112 HB2 LYS 16 HB2 LYS 16 13.009 0.757 -2.763 113 HB3 LYS 16 HB1 LYS 16 12.223 0.033 -1.368 114 HG2 LYS 16 HG2 LYS 16 11.602 -1.199 -3.312 115 HG3 LYS 16 HG1 LYS 16 10.190 -0.295 -2.760 116 HD2 LYS 16 HD2 LYS 16 10.484 1.348 -4.470 117 HD3 LYS 16 HD1 LYS 16 12.046 0.668 -4.929 118 HE2 LYS 16 HE2 LYS 16 10.918 -1.399 -5.632 119 HE3 LYS 16 HE1 LYS 16 9.364 -0.681 -5.207 120 HZ1 LYS 16 HZ1 LYS 16 9.672 0.986 -6.881 121 HZ2 LYS 16 HZ2 LYS 16 9.877 -0.537 -7.589 122 HZ3 LYS 16 HZ3 LYS 16 11.227 0.419 -7.238 123 H LEU 17 HN LEU 17 11.487 1.628 0.621 124 HA LEU 17 HA LEU 17 8.906 0.659 1.064 125 HB2 LEU 17 HB2 LEU 17 10.789 2.094 2.920 126 HB3 LEU 17 HB1 LEU 17 9.292 1.362 3.444 127 HG LEU 17 HG LEU 17 11.685 -0.067 2.291 128 HD11 LEU 17 HD11 LEU 17 11.891 0.710 4.624 129 HD12 LEU 17 HD12 LEU 17 11.877 -1.045 4.486 130 HD13 LEU 17 HD13 LEU 17 10.433 -0.196 5.030 131 HD21 LEU 17 HD21 LEU 17 8.985 -1.117 3.124 132 HD22 LEU 17 HD22 LEU 17 10.398 -2.123 2.812 133 HD23 LEU 17 HD23 LEU 17 9.695 -1.165 1.510 134 H ALA 18 HN ALA 18 10.091 3.907 0.722 135 HA ALA 18 HA ALA 18 7.973 5.285 1.927 136 HB1 ALA 18 HB1 ALA 18 9.681 6.143 -0.399 137 HB2 ALA 18 HB2 ALA 18 10.085 6.345 1.305 138 HB3 ALA 18 HB3 ALA 18 8.704 7.202 0.620 139 H LYS 19 HN LYS 19 8.433 4.106 -1.372 140 HA LYS 19 HA LYS 19 5.957 5.131 -2.340 141 HB2 LYS 19 HB2 LYS 19 7.902 4.587 -3.787 142 HB3 LYS 19 HB1 LYS 19 7.651 2.885 -3.447 143 HG2 LYS 19 HG2 LYS 19 6.765 3.556 -5.632 144 HG3 LYS 19 HG1 LYS 19 5.514 2.928 -4.561 145 HD2 LYS 19 HD2 LYS 19 4.763 4.913 -5.802 146 HD3 LYS 19 HD1 LYS 19 4.769 5.186 -4.062 147 HE2 LYS 19 HE2 LYS 19 5.646 7.123 -5.243 148 HE3 LYS 19 HE1 LYS 19 6.896 6.377 -4.256 149 HZ1 LYS 19 HZ1 LYS 19 7.821 5.353 -6.210 150 HZ2 LYS 19 HZ2 LYS 19 7.691 7.018 -6.462 151 HZ3 LYS 19 HZ3 LYS 19 6.576 5.965 -7.179 152 H TYR 20 HN TYR 20 7.031 2.121 -0.928 153 HA TYR 20 HA TYR 20 4.692 0.602 -1.272 154 HB2 TYR 20 HB2 TYR 20 6.824 -0.364 -0.563 155 HB3 TYR 20 HB1 TYR 20 6.763 0.554 0.935 156 HD1 TYR 20 HD1 TYR 20 4.975 -2.101 -0.963 157 HD2 TYR 20 HD2 TYR 20 5.776 -0.374 2.843 158 HE1 TYR 20 HE1 TYR 20 3.789 -3.958 0.122 159 HE2 TYR 20 HE2 TYR 20 4.597 -2.235 3.939 160 HH TYR 20 HH TYR 20 3.719 -5.081 2.304 161 H GLN 21 HN GLN 21 5.742 2.742 1.361 162 HA GLN 21 HA GLN 21 3.414 2.500 2.934 163 HB2 GLN 21 HB2 GLN 21 5.459 4.708 2.736 164 HB3 GLN 21 HB1 GLN 21 4.171 4.684 3.929 165 HG2 GLN 21 HG2 GLN 21 5.051 2.585 4.831 166 HG3 GLN 21 HG1 GLN 21 6.350 2.630 3.638 167 HE21 GLN 21 HE21 GLN 21 7.929 2.693 5.258 168 HE22 GLN 21 HE22 GLN 21 8.231 4.124 6.180 169 H ALA 22 HN ALA 22 4.247 4.577 0.236 170 HA ALA 22 HA ALA 22 2.066 6.356 0.466 171 HB1 ALA 22 HB1 ALA 22 2.595 7.016 -1.808 172 HB2 ALA 22 HB2 ALA 22 3.594 5.577 -2.013 173 HB3 ALA 22 HB3 ALA 22 4.078 6.831 -0.872 174 H ASP 23 HN ASP 23 2.547 3.336 -1.300 175 HA ASP 23 HA ASP 23 -0.042 3.365 -2.510 176 HB2 ASP 23 HB2 ASP 23 2.035 2.087 -3.309 177 HB3 ASP 23 HB1 ASP 23 1.652 0.906 -2.054 178 H LEU 24 HN LEU 24 1.335 2.112 0.436 179 HA LEU 24 HA LEU 24 -0.886 0.633 1.358 180 HB2 LEU 24 HB2 LEU 24 1.409 0.496 2.305 181 HB3 LEU 24 HB1 LEU 24 1.223 2.117 2.935 182 HG LEU 24 HG LEU 24 0.956 0.116 4.534 183 HD11 LEU 24 HD11 LEU 24 0.479 2.408 5.161 184 HD12 LEU 24 HD12 LEU 24 -0.715 1.309 5.853 185 HD13 LEU 24 HD13 LEU 24 -1.127 2.286 4.442 186 HD21 LEU 24 HD21 LEU 24 -0.555 -1.220 3.215 187 HD22 LEU 24 HD22 LEU 24 -1.734 0.089 3.183 188 HD23 LEU 24 HD23 LEU 24 -1.358 -0.718 4.704 189 H ALA 25 HN ALA 25 0.025 4.039 1.707 190 HA ALA 25 HA ALA 25 -2.134 4.853 3.303 191 HB1 ALA 25 HB1 ALA 25 -0.183 6.251 2.911 192 HB2 ALA 25 HB2 ALA 25 -1.661 7.103 2.465 193 HB3 ALA 25 HB3 ALA 25 -0.627 6.415 1.214 194 H LYS 26 HN LYS 26 -1.776 4.465 -0.160 195 HA LYS 26 HA LYS 26 -4.274 5.487 -0.970 196 HB2 LYS 26 HB2 LYS 26 -2.352 5.005 -2.479 197 HB3 LYS 26 HB1 LYS 26 -2.635 3.290 -2.250 198 HG2 LYS 26 HG2 LYS 26 -4.897 3.586 -3.223 199 HG3 LYS 26 HG1 LYS 26 -4.478 5.265 -3.570 200 HD2 LYS 26 HD2 LYS 26 -2.998 2.845 -4.602 201 HD3 LYS 26 HD1 LYS 26 -4.163 3.795 -5.522 202 HE2 LYS 26 HE2 LYS 26 -1.583 4.840 -4.360 203 HE3 LYS 26 HE1 LYS 26 -1.833 4.394 -6.045 204 HZ1 LYS 26 HZ1 LYS 26 -3.485 6.127 -6.239 205 HZ2 LYS 26 HZ2 LYS 26 -2.032 6.785 -5.684 206 HZ3 LYS 26 HZ3 LYS 26 -3.309 6.531 -4.608 207 H TYR 27 HN TYR 27 -3.196 2.263 -0.033 208 HA TYR 27 HA TYR 27 -5.592 0.873 -0.472 209 HB2 TYR 27 HB2 TYR 27 -3.554 -0.357 -0.096 210 HB3 TYR 27 HB1 TYR 27 -3.322 0.403 1.471 211 HD1 TYR 27 HD1 TYR 27 -5.415 -2.011 -0.394 212 HD2 TYR 27 HD2 TYR 27 -4.312 -0.501 3.426 213 HE1 TYR 27 HE1 TYR 27 -6.584 -3.884 0.676 214 HE2 TYR 27 HE2 TYR 27 -5.481 -2.371 4.506 215 HH TYR 27 HH TYR 27 -6.510 -5.116 2.814 216 H GLN 28 HN GLN 28 -4.360 2.561 2.380 217 HA GLN 28 HA GLN 28 -6.476 1.953 4.120 218 HB2 GLN 28 HB2 GLN 28 -4.656 4.368 4.048 219 HB3 GLN 28 HB1 GLN 28 -5.741 3.985 5.377 220 HG2 GLN 28 HG2 GLN 28 -4.529 1.920 5.806 221 HG3 GLN 28 HG1 GLN 28 -3.472 2.244 4.431 222 HE21 GLN 28 HE21 GLN 28 -2.843 1.914 7.274 223 HE22 GLN 28 HE22 GLN 28 -2.011 3.356 7.737 224 H LYS 29 HN LYS 29 -6.025 4.551 1.787 225 HA LYS 29 HA LYS 29 -8.209 6.135 2.556 226 HB2 LYS 29 HB2 LYS 29 -6.333 6.851 1.056 227 HB3 LYS 29 HB1 LYS 29 -7.053 5.882 -0.225 228 HG2 LYS 29 HG2 LYS 29 -9.040 7.260 -0.195 229 HG3 LYS 29 HG1 LYS 29 -8.409 8.187 1.163 230 HD2 LYS 29 HD2 LYS 29 -8.055 9.458 -0.832 231 HD3 LYS 29 HD1 LYS 29 -6.491 8.865 -0.278 232 HE2 LYS 29 HE2 LYS 29 -6.673 8.632 -2.683 233 HE3 LYS 29 HE1 LYS 29 -6.611 7.047 -1.920 234 HZ1 LYS 29 HZ1 LYS 29 -9.057 8.411 -2.915 235 HZ2 LYS 29 HZ2 LYS 29 -9.028 6.909 -2.140 236 HZ3 LYS 29 HZ3 LYS 29 -8.282 7.096 -3.642 237 H ASP 30 HN ASP 30 -7.934 3.607 0.074 238 HA ASP 30 HA ASP 30 -10.661 3.742 -0.723 239 HB2 ASP 30 HB2 ASP 30 -8.758 2.688 -2.037 240 HB3 ASP 30 HB1 ASP 30 -8.890 1.304 -0.947 241 H LEU 31 HN LEU 31 -8.899 1.789 1.605 242 HA LEU 31 HA LEU 31 -10.982 0.057 2.367 243 HB2 LEU 31 HB2 LEU 31 -8.600 -0.312 2.884 244 HB3 LEU 31 HB1 LEU 31 -8.619 1.070 3.956 245 HG LEU 31 HG LEU 31 -10.224 -0.116 5.423 246 HD11 LEU 31 HD11 LEU 31 -9.727 -2.419 3.540 247 HD12 LEU 31 HD12 LEU 31 -11.263 -1.592 3.805 248 HD13 LEU 31 HD13 LEU 31 -10.533 -2.535 5.103 249 HD21 LEU 31 HD21 LEU 31 -8.588 -1.699 6.319 250 HD22 LEU 31 HD22 LEU 31 -7.834 -0.170 5.867 251 HD23 LEU 31 HD23 LEU 31 -7.660 -1.579 4.823 252 H ALA 32 HN ALA 32 -10.073 3.274 3.410 253 HA ALA 32 HA ALA 32 -11.715 3.486 5.673 254 HB1 ALA 32 HB1 ALA 32 -10.807 5.639 3.778 255 HB2 ALA 32 HB2 ALA 32 -9.920 5.058 5.189 256 HB3 ALA 32 HB3 ALA 32 -11.458 5.898 5.396 257 H ASP 33 HN ASP 33 -12.313 4.069 2.259 258 HA ASP 33 HA ASP 33 -14.960 5.077 2.679 259 HB2 ASP 33 HB2 ASP 33 -13.665 5.679 0.665 260 HB3 ASP 33 HB1 ASP 33 -13.700 3.998 0.143 261 H TYR 34 HN TYR 34 -13.564 1.985 1.703 262 HA TYR 34 HA TYR 34 -16.196 0.769 1.534 263 HB2 TYR 34 HB2 TYR 34 -14.394 0.294 -0.136 264 HB3 TYR 34 HB1 TYR 34 -13.481 -0.500 1.142 265 HD1 TYR 34 HD1 TYR 34 -16.739 -0.637 -0.655 266 HD2 TYR 34 HD2 TYR 34 -13.808 -2.759 1.579 267 HE1 TYR 34 HE1 TYR 34 -17.910 -2.738 -1.124 268 HE2 TYR 34 HE2 TYR 34 -14.972 -4.868 1.113 269 HH TYR 34 HH TYR 34 -17.374 -5.167 -1.236 270 HN1 NH2 35 HN1 NH2 35 -16.785 0.930 3.729 271 HN2 NH2 35 HN2 NH2 35 -16.136 -0.141 4.919 Start of MODEL 10 1 H1 ACE 0 HA1 ACE 0 -14.673 -0.919 -3.374 2 H2 ACE 0 HA2 ACE 0 -13.674 -1.248 -1.960 3 H3 ACE 0 HA3 ACE 0 -15.279 -1.970 -2.060 4 HA PRO 1 HA PRO 1 -12.888 -3.411 -0.700 5 HB2 PRO 1 HB2 PRO 1 -11.768 -5.957 -0.968 6 HB3 PRO 1 HB1 PRO 1 -13.283 -5.589 -0.121 7 HG2 PRO 1 HG2 PRO 1 -12.864 -6.628 -2.870 8 HG3 PRO 1 HG1 PRO 1 -14.120 -7.034 -1.682 9 HD2 PRO 1 HD2 PRO 1 -14.656 -5.421 -3.755 10 HD3 PRO 1 HD1 PRO 1 -15.371 -5.131 -2.153 11 HA PRO 2 HA PRO 2 -9.139 -2.058 -2.648 12 HB2 PRO 2 HB2 PRO 2 -7.598 -1.865 -0.381 13 HB3 PRO 2 HB1 PRO 2 -8.788 -0.647 -0.875 14 HG2 PRO 2 HG2 PRO 2 -9.044 -2.824 1.133 15 HG3 PRO 2 HG1 PRO 2 -9.609 -1.144 1.208 16 HD2 PRO 2 HD2 PRO 2 -11.292 -3.166 0.645 17 HD3 PRO 2 HD1 PRO 2 -11.471 -1.564 -0.099 18 H THR 3 HN THR 3 -7.459 -3.074 -3.552 19 HA THR 3 HA THR 3 -6.805 -5.769 -2.718 20 HB THR 3 HB THR 3 -5.583 -4.164 -4.966 21 HG1 THR 3 HG1 THR 3 -7.289 -5.762 -6.039 22 HG21 THR 3 HG21 THR 3 -5.859 -7.141 -4.557 23 HG22 THR 3 HG22 THR 3 -4.382 -6.210 -4.311 24 HG23 THR 3 HG23 THR 3 -5.081 -6.345 -5.925 25 H LYS 4 HN LYS 4 -5.087 -6.282 -1.492 26 HA LYS 4 HA LYS 4 -3.473 -4.286 -0.323 27 HB2 LYS 4 HB2 LYS 4 -3.172 -7.288 -0.419 28 HB3 LYS 4 HB1 LYS 4 -2.109 -6.238 0.517 29 HG2 LYS 4 HG2 LYS 4 -4.065 -5.429 1.773 30 HG3 LYS 4 HG1 LYS 4 -5.082 -6.552 0.872 31 HD2 LYS 4 HD2 LYS 4 -3.852 -8.433 1.775 32 HD3 LYS 4 HD1 LYS 4 -2.741 -7.336 2.598 33 HE2 LYS 4 HE2 LYS 4 -4.611 -6.456 3.922 34 HE3 LYS 4 HE1 LYS 4 -5.701 -7.580 3.115 35 HZ1 LYS 4 HZ1 LYS 4 -4.461 -9.414 4.047 36 HZ2 LYS 4 HZ2 LYS 4 -4.997 -8.395 5.281 37 HZ3 LYS 4 HZ3 LYS 4 -3.379 -8.352 4.793 38 HA PRO 5 HA PRO 5 -0.578 -3.502 -3.542 39 HB2 PRO 5 HB2 PRO 5 1.540 -2.743 -1.900 40 HB3 PRO 5 HB1 PRO 5 0.252 -1.670 -2.481 41 HG2 PRO 5 HG2 PRO 5 0.548 -3.012 0.149 42 HG3 PRO 5 HG1 PRO 5 -0.118 -1.412 -0.250 43 HD2 PRO 5 HD2 PRO 5 -1.709 -3.498 0.359 44 HD3 PRO 5 HD1 PRO 5 -2.185 -2.263 -0.832 45 H THR 6 HN THR 6 0.317 -5.084 -4.603 46 HA THR 6 HA THR 6 1.602 -7.306 -3.312 47 HB THR 6 HB THR 6 1.456 -6.690 -6.261 48 HG1 THR 6 HG1 THR 6 -0.444 -7.798 -4.463 49 HG21 THR 6 HG21 THR 6 1.698 -9.289 -4.744 50 HG22 THR 6 HG22 THR 6 2.978 -8.506 -5.670 51 HG23 THR 6 HG23 THR 6 1.552 -9.136 -6.494 52 H LYS 7 HN LYS 7 2.549 -4.267 -4.194 53 HA LYS 7 HA LYS 7 5.156 -4.745 -5.223 54 HB2 LYS 7 HB2 LYS 7 4.136 -2.268 -3.834 55 HB3 LYS 7 HB1 LYS 7 5.484 -2.373 -4.952 56 HG2 LYS 7 HG2 LYS 7 2.604 -2.891 -5.658 57 HG3 LYS 7 HG1 LYS 7 3.480 -1.391 -5.975 58 HD2 LYS 7 HD2 LYS 7 4.998 -2.539 -7.463 59 HD3 LYS 7 HD1 LYS 7 4.280 -4.098 -7.058 60 HE2 LYS 7 HE2 LYS 7 3.490 -3.266 -9.224 61 HE3 LYS 7 HE1 LYS 7 2.172 -3.408 -8.064 62 HZ1 LYS 7 HZ1 LYS 7 2.360 -1.015 -7.657 63 HZ2 LYS 7 HZ2 LYS 7 1.997 -1.354 -9.272 64 HZ3 LYS 7 HZ3 LYS 7 3.568 -0.906 -8.838 65 HA PRO 8 HA PRO 8 7.413 -5.668 -1.509 66 HB2 PRO 8 HB2 PRO 8 9.746 -4.288 -2.076 67 HB3 PRO 8 HB1 PRO 8 9.366 -5.916 -2.672 68 HG2 PRO 8 HG2 PRO 8 9.102 -3.295 -4.041 69 HG3 PRO 8 HG1 PRO 8 9.652 -4.854 -4.688 70 HD2 PRO 8 HD2 PRO 8 7.177 -3.949 -5.193 71 HD3 PRO 8 HD1 PRO 8 7.486 -5.678 -4.913 72 H GLY 9 HN GLY 9 7.019 -4.763 0.363 73 HA2 GLY 9 HA2 GLY 9 7.868 -2.077 0.961 74 HA3 GLY 9 HA1 GLY 9 6.122 -2.285 0.945 75 H ASP 10 HN ASP 10 8.434 -4.702 1.908 76 HA ASP 10 HA ASP 10 7.551 -4.420 4.698 77 HB2 ASP 10 HB2 ASP 10 7.987 -7.008 3.191 78 HB3 ASP 10 HB1 ASP 10 7.603 -6.882 4.902 79 H ASN 11 HN ASN 11 9.857 -6.447 2.914 80 HA ASN 11 HA ASN 11 11.953 -5.601 4.782 81 HB2 ASN 11 HB2 ASN 11 13.208 -7.564 3.995 82 HB3 ASN 11 HB1 ASN 11 11.626 -8.018 4.610 83 HD21 ASN 11 HD21 ASN 11 13.468 -9.339 2.704 84 HD22 ASN 11 HD22 ASN 11 12.525 -9.623 1.284 85 H ALA 12 HN ALA 12 10.814 -4.315 2.235 86 HA ALA 12 HA ALA 12 12.957 -4.216 0.368 87 HB1 ALA 12 HB1 ALA 12 10.640 -2.320 0.705 88 HB2 ALA 12 HB2 ALA 12 10.619 -3.797 -0.257 89 HB3 ALA 12 HB3 ALA 12 11.679 -2.468 -0.712 90 H THR 13 HN THR 13 13.918 -2.069 -0.257 91 HA THR 13 HA THR 13 15.497 -1.082 1.852 92 HB THR 13 HB THR 13 16.236 0.617 0.166 93 HG1 THR 13 HG1 THR 13 15.349 0.602 -1.854 94 HG21 THR 13 HG21 THR 13 17.354 -1.531 0.353 95 HG22 THR 13 HG22 THR 13 17.280 -1.025 -1.335 96 HG23 THR 13 HG23 THR 13 16.172 -2.259 -0.733 97 HA PRO 14 HA PRO 14 13.225 2.158 3.757 98 HB2 PRO 14 HB2 PRO 14 15.129 4.188 3.757 99 HB3 PRO 14 HB1 PRO 14 15.044 2.881 4.952 100 HG2 PRO 14 HG2 PRO 14 16.771 3.136 2.550 101 HG3 PRO 14 HG1 PRO 14 17.153 2.498 4.170 102 HD2 PRO 14 HD2 PRO 14 16.708 0.836 2.126 103 HD3 PRO 14 HD1 PRO 14 16.134 0.450 3.758 104 H GLU 15 HN GLU 15 15.030 3.029 0.859 105 HA GLU 15 HA GLU 15 13.588 5.361 0.205 106 HB2 GLU 15 HB2 GLU 15 15.747 4.847 -0.803 107 HB3 GLU 15 HB1 GLU 15 15.077 3.405 -1.554 108 HG2 GLU 15 HG2 GLU 15 13.519 4.890 -2.831 109 HG3 GLU 15 HG1 GLU 15 14.409 6.269 -2.183 110 H LYS 16 HN LYS 16 13.136 1.961 -0.511 111 HA LYS 16 HA LYS 16 11.004 2.355 -2.367 112 HB2 LYS 16 HB2 LYS 16 12.512 0.397 -2.444 113 HB3 LYS 16 HB1 LYS 16 11.870 -0.138 -0.897 114 HG2 LYS 16 HG2 LYS 16 10.903 -1.371 -2.771 115 HG3 LYS 16 HG1 LYS 16 9.680 -0.456 -1.886 116 HD2 LYS 16 HD2 LYS 16 9.673 1.260 -3.578 117 HD3 LYS 16 HD1 LYS 16 11.013 0.484 -4.423 118 HE2 LYS 16 HE2 LYS 16 8.875 0.024 -5.509 119 HE3 LYS 16 HE1 LYS 16 9.619 -1.448 -4.892 120 HZ1 LYS 16 HZ1 LYS 16 7.436 0.065 -3.560 121 HZ2 LYS 16 HZ2 LYS 16 8.134 -1.367 -2.985 122 HZ3 LYS 16 HZ3 LYS 16 7.249 -1.372 -4.429 123 H LEU 17 HN LEU 17 11.273 1.582 1.048 124 HA LEU 17 HA LEU 17 8.597 0.975 1.556 125 HB2 LEU 17 HB2 LEU 17 10.653 2.263 3.342 126 HB3 LEU 17 HB1 LEU 17 9.107 1.657 3.898 127 HG LEU 17 HG LEU 17 11.355 0.026 2.716 128 HD11 LEU 17 HD11 LEU 17 11.496 -0.965 4.916 129 HD12 LEU 17 HD12 LEU 17 10.171 0.050 5.483 130 HD13 LEU 17 HD13 LEU 17 11.705 0.782 5.025 131 HD21 LEU 17 HD21 LEU 17 9.911 -1.909 3.316 132 HD22 LEU 17 HD22 LEU 17 9.289 -0.930 1.990 133 HD23 LEU 17 HD23 LEU 17 8.590 -0.776 3.601 134 H ALA 18 HN ALA 18 10.273 4.044 1.318 135 HA ALA 18 HA ALA 18 8.222 5.686 2.309 136 HB1 ALA 18 HB1 ALA 18 10.354 6.357 0.293 137 HB2 ALA 18 HB2 ALA 18 10.537 6.428 2.045 138 HB3 ALA 18 HB3 ALA 18 9.407 7.511 1.233 139 H LYS 19 HN LYS 19 8.999 4.604 -0.985 140 HA LYS 19 HA LYS 19 6.821 6.037 -2.156 141 HB2 LYS 19 HB2 LYS 19 8.923 5.250 -3.362 142 HB3 LYS 19 HB1 LYS 19 8.206 3.644 -3.362 143 HG2 LYS 19 HG2 LYS 19 6.296 4.488 -4.611 144 HG3 LYS 19 HG1 LYS 19 6.989 6.104 -4.592 145 HD2 LYS 19 HD2 LYS 19 7.475 5.172 -6.717 146 HD3 LYS 19 HD1 LYS 19 8.978 5.152 -5.795 147 HE2 LYS 19 HE2 LYS 19 8.735 2.810 -5.338 148 HE3 LYS 19 HE1 LYS 19 7.122 2.792 -6.047 149 HZ1 LYS 19 HZ1 LYS 19 8.796 1.901 -7.560 150 HZ2 LYS 19 HZ2 LYS 19 9.631 3.369 -7.522 151 HZ3 LYS 19 HZ3 LYS 19 8.080 3.298 -8.190 152 H TYR 20 HN TYR 20 7.300 2.846 -0.834 153 HA TYR 20 HA TYR 20 4.887 1.670 -1.664 154 HB2 TYR 20 HB2 TYR 20 6.608 0.283 -0.718 155 HB3 TYR 20 HB1 TYR 20 6.603 1.209 0.780 156 HD1 TYR 20 HD1 TYR 20 4.495 -1.057 -1.293 157 HD2 TYR 20 HD2 TYR 20 5.237 0.571 2.570 158 HE1 TYR 20 HE1 TYR 20 2.867 -2.621 -0.323 159 HE2 TYR 20 HE2 TYR 20 3.609 -0.988 3.545 160 HH TYR 20 HH TYR 20 2.370 -3.653 1.835 161 H GLN 21 HN GLN 21 5.701 3.634 1.174 162 HA GLN 21 HA GLN 21 3.227 3.388 2.469 163 HB2 GLN 21 HB2 GLN 21 5.352 5.509 2.591 164 HB3 GLN 21 HB1 GLN 21 3.892 5.588 3.568 165 HG2 GLN 21 HG2 GLN 21 5.991 3.435 3.622 166 HG3 GLN 21 HG1 GLN 21 5.665 4.637 4.871 167 HE21 GLN 21 HE21 GLN 21 5.640 1.714 5.024 168 HE22 GLN 21 HE22 GLN 21 4.059 1.279 5.575 169 H ALA 22 HN ALA 22 4.261 5.458 -0.131 170 HA ALA 22 HA ALA 22 2.129 7.299 -0.050 171 HB1 ALA 22 HB1 ALA 22 4.168 7.716 -1.323 172 HB2 ALA 22 HB2 ALA 22 2.750 7.813 -2.367 173 HB3 ALA 22 HB3 ALA 22 3.778 6.380 -2.404 174 H ASP 23 HN ASP 23 2.543 4.190 -1.650 175 HA ASP 23 HA ASP 23 -0.063 4.322 -2.905 176 HB2 ASP 23 HB2 ASP 23 1.788 3.219 -4.070 177 HB3 ASP 23 HB1 ASP 23 1.964 2.076 -2.740 178 H LEU 24 HN LEU 24 1.452 2.774 -0.164 179 HA LEU 24 HA LEU 24 -0.651 1.081 0.625 180 HB2 LEU 24 HB2 LEU 24 1.722 1.055 1.472 181 HB3 LEU 24 HB1 LEU 24 1.363 2.506 2.376 182 HG LEU 24 HG LEU 24 1.383 0.264 3.616 183 HD11 LEU 24 HD11 LEU 24 0.610 2.324 4.620 184 HD12 LEU 24 HD12 LEU 24 -0.424 0.980 5.100 185 HD13 LEU 24 HD13 LEU 24 -0.972 2.119 3.870 186 HD21 LEU 24 HD21 LEU 24 0.044 -1.013 2.062 187 HD22 LEU 24 HD22 LEU 24 -1.312 0.088 2.289 188 HD23 LEU 24 HD23 LEU 24 -0.766 -0.922 3.625 189 H ALA 25 HN ALA 25 0.002 4.493 1.167 190 HA ALA 25 HA ALA 25 -2.019 5.060 3.014 191 HB1 ALA 25 HB1 ALA 25 -1.813 7.363 2.270 192 HB2 ALA 25 HB2 ALA 25 -0.943 6.833 0.831 193 HB3 ALA 25 HB3 ALA 25 -0.223 6.617 2.425 194 H LYS 26 HN LYS 26 -2.073 4.789 -0.494 195 HA LYS 26 HA LYS 26 -4.746 5.691 -0.823 196 HB2 LYS 26 HB2 LYS 26 -3.100 5.662 -2.667 197 HB3 LYS 26 HB1 LYS 26 -3.103 3.906 -2.630 198 HG2 LYS 26 HG2 LYS 26 -5.404 3.836 -3.309 199 HG3 LYS 26 HG1 LYS 26 -5.534 5.589 -3.191 200 HD2 LYS 26 HD2 LYS 26 -3.695 4.126 -5.081 201 HD3 LYS 26 HD1 LYS 26 -5.279 4.768 -5.518 202 HE2 LYS 26 HE2 LYS 26 -2.896 6.348 -4.558 203 HE3 LYS 26 HE1 LYS 26 -3.548 6.317 -6.194 204 HZ1 LYS 26 HZ1 LYS 26 -5.610 7.277 -5.323 205 HZ2 LYS 26 HZ2 LYS 26 -4.279 8.281 -5.046 206 HZ3 LYS 26 HZ3 LYS 26 -4.921 7.365 -3.781 207 H TYR 27 HN TYR 27 -3.246 2.526 -0.387 208 HA TYR 27 HA TYR 27 -5.559 0.954 -0.604 209 HB2 TYR 27 HB2 TYR 27 -3.421 -0.145 -0.535 210 HB3 TYR 27 HB1 TYR 27 -3.039 0.577 1.020 211 HD1 TYR 27 HD1 TYR 27 -5.236 -1.886 -0.658 212 HD2 TYR 27 HD2 TYR 27 -3.684 -0.476 3.044 213 HE1 TYR 27 HE1 TYR 27 -6.135 -3.871 0.468 214 HE2 TYR 27 HE2 TYR 27 -4.585 -2.460 4.178 215 HH TYR 27 HH TYR 27 -5.824 -5.166 2.446 216 H GLN 28 HN GLN 28 -4.136 2.653 2.147 217 HA GLN 28 HA GLN 28 -5.985 1.860 4.101 218 HB2 GLN 28 HB2 GLN 28 -4.364 4.399 3.847 219 HB3 GLN 28 HB1 GLN 28 -5.305 3.982 5.270 220 HG2 GLN 28 HG2 GLN 28 -3.936 2.026 5.653 221 HG3 GLN 28 HG1 GLN 28 -3.038 2.334 4.164 222 HE21 GLN 28 HE21 GLN 28 -2.073 2.170 6.930 223 HE22 GLN 28 HE22 GLN 28 -1.290 3.678 7.244 224 H LYS 29 HN LYS 29 -6.002 4.518 1.789 225 HA LYS 29 HA LYS 29 -8.285 5.832 2.760 226 HB2 LYS 29 HB2 LYS 29 -6.635 6.797 1.158 227 HB3 LYS 29 HB1 LYS 29 -7.292 5.750 -0.093 228 HG2 LYS 29 HG2 LYS 29 -8.184 8.000 -0.281 229 HG3 LYS 29 HG1 LYS 29 -9.459 6.848 0.112 230 HD2 LYS 29 HD2 LYS 29 -9.733 8.867 1.422 231 HD3 LYS 29 HD1 LYS 29 -9.311 7.519 2.477 232 HE2 LYS 29 HE2 LYS 29 -6.956 8.286 2.440 233 HE3 LYS 29 HE1 LYS 29 -7.455 9.677 1.480 234 HZ1 LYS 29 HZ1 LYS 29 -8.935 10.310 3.325 235 HZ2 LYS 29 HZ2 LYS 29 -7.308 10.296 3.772 236 HZ3 LYS 29 HZ3 LYS 29 -8.320 9.031 4.245 237 H ASP 30 HN ASP 30 -7.932 3.449 0.125 238 HA ASP 30 HA ASP 30 -10.681 3.192 -0.435 239 HB2 ASP 30 HB2 ASP 30 -8.322 1.373 -0.858 240 HB3 ASP 30 HB1 ASP 30 -9.957 0.817 -1.210 241 H LEU 31 HN LEU 31 -8.579 1.605 1.879 242 HA LEU 31 HA LEU 31 -10.367 -0.363 2.798 243 HB2 LEU 31 HB2 LEU 31 -7.870 -0.212 3.196 244 HB3 LEU 31 HB1 LEU 31 -8.216 1.003 4.410 245 HG LEU 31 HG LEU 31 -9.528 -0.674 5.678 246 HD11 LEU 31 HD11 LEU 31 -8.527 -2.534 3.525 247 HD12 LEU 31 HD12 LEU 31 -10.206 -2.165 3.923 248 HD13 LEU 31 HD13 LEU 31 -9.206 -3.062 5.063 249 HD21 LEU 31 HD21 LEU 31 -7.200 -0.242 6.217 250 HD22 LEU 31 HD22 LEU 31 -6.684 -1.433 5.024 251 HD23 LEU 31 HD23 LEU 31 -7.580 -1.948 6.454 252 H ALA 32 HN ALA 32 -9.748 2.941 3.862 253 HA ALA 32 HA ALA 32 -11.486 2.962 6.072 254 HB1 ALA 32 HB1 ALA 32 -9.755 4.660 5.660 255 HB2 ALA 32 HB2 ALA 32 -11.344 5.373 5.943 256 HB3 ALA 32 HB3 ALA 32 -10.704 5.267 4.302 257 H ASP 33 HN ASP 33 -11.955 3.728 2.673 258 HA ASP 33 HA ASP 33 -14.633 4.642 2.942 259 HB2 ASP 33 HB2 ASP 33 -13.216 5.273 1.035 260 HB3 ASP 33 HB1 ASP 33 -13.181 3.596 0.500 261 H TYR 34 HN TYR 34 -13.161 1.533 2.408 262 HA TYR 34 HA TYR 34 -15.581 0.206 1.634 263 HB2 TYR 34 HB2 TYR 34 -13.376 -0.587 0.892 264 HB3 TYR 34 HB1 TYR 34 -12.931 -0.920 2.561 265 HD1 TYR 34 HD1 TYR 34 -15.420 -1.846 -0.042 266 HD2 TYR 34 HD2 TYR 34 -13.346 -3.017 3.474 267 HE1 TYR 34 HE1 TYR 34 -16.332 -4.108 -0.263 268 HE2 TYR 34 HE2 TYR 34 -14.257 -5.285 3.266 269 HH TYR 34 HH TYR 34 -15.727 -6.414 0.446 270 HN1 NH2 35 HN1 NH2 35 -17.104 0.471 3.193 271 HN2 NH2 35 HN2 NH2 35 -16.989 -0.181 4.786 Start of MODEL 11 1 H1 ACE 0 HA1 ACE 0 -14.507 -3.664 -5.706 2 H2 ACE 0 HA2 ACE 0 -13.320 -2.958 -4.611 3 H3 ACE 0 HA3 ACE 0 -14.773 -3.692 -3.938 4 HA PRO 1 HA PRO 1 -12.960 -4.133 -1.971 5 HB2 PRO 1 HB2 PRO 1 -11.465 -6.237 -0.865 6 HB3 PRO 1 HB1 PRO 1 -13.137 -5.829 -0.449 7 HG2 PRO 1 HG2 PRO 1 -12.109 -7.926 -2.270 8 HG3 PRO 1 HG1 PRO 1 -13.526 -7.941 -1.201 9 HD2 PRO 1 HD2 PRO 1 -13.791 -7.627 -3.856 10 HD3 PRO 1 HD1 PRO 1 -14.847 -6.773 -2.709 11 HA PRO 2 HA PRO 2 -9.018 -3.014 -3.686 12 HB2 PRO 2 HB2 PRO 2 -7.992 -1.688 -1.509 13 HB3 PRO 2 HB1 PRO 2 -9.178 -0.979 -2.626 14 HG2 PRO 2 HG2 PRO 2 -9.613 -2.231 0.040 15 HG3 PRO 2 HG1 PRO 2 -10.340 -0.763 -0.651 16 HD2 PRO 2 HD2 PRO 2 -11.681 -3.094 -0.583 17 HD3 PRO 2 HD1 PRO 2 -11.853 -1.960 -1.939 18 H THR 3 HN THR 3 -7.306 -4.291 -3.916 19 HA THR 3 HA THR 3 -6.623 -6.260 -1.941 20 HB THR 3 HB THR 3 -5.204 -5.591 -4.523 21 HG1 THR 3 HG1 THR 3 -7.445 -7.254 -3.966 22 HG21 THR 3 HG21 THR 3 -3.913 -7.025 -3.032 23 HG22 THR 3 HG22 THR 3 -4.478 -7.936 -4.432 24 HG23 THR 3 HG23 THR 3 -5.287 -8.120 -2.875 25 H LYS 4 HN LYS 4 -4.802 -6.347 -0.673 26 HA LYS 4 HA LYS 4 -3.491 -3.960 0.046 27 HB2 LYS 4 HB2 LYS 4 -2.670 -6.837 0.514 28 HB3 LYS 4 HB1 LYS 4 -1.938 -5.443 1.306 29 HG2 LYS 4 HG2 LYS 4 -4.126 -4.904 2.302 30 HG3 LYS 4 HG1 LYS 4 -4.795 -6.360 1.564 31 HD2 LYS 4 HD2 LYS 4 -3.219 -7.729 2.825 32 HD3 LYS 4 HD1 LYS 4 -2.519 -6.275 3.538 33 HE2 LYS 4 HE2 LYS 4 -5.360 -7.230 3.876 34 HE3 LYS 4 HE1 LYS 4 -4.078 -7.355 5.077 35 HZ1 LYS 4 HZ1 LYS 4 -5.317 -4.867 4.033 36 HZ2 LYS 4 HZ2 LYS 4 -3.945 -4.890 5.025 37 HZ3 LYS 4 HZ3 LYS 4 -5.417 -5.482 5.608 38 HA PRO 5 HA PRO 5 -0.553 -3.276 -3.075 39 HB2 PRO 5 HB2 PRO 5 1.567 -2.972 -1.019 40 HB3 PRO 5 HB1 PRO 5 1.012 -1.821 -2.253 41 HG2 PRO 5 HG2 PRO 5 0.397 -1.472 0.298 42 HG3 PRO 5 HG1 PRO 5 -0.771 -1.106 -0.996 43 HD2 PRO 5 HD2 PRO 5 -0.672 -3.461 0.847 44 HD3 PRO 5 HD1 PRO 5 -2.079 -2.559 0.236 45 H THR 6 HN THR 6 0.484 -4.570 -4.386 46 HA THR 6 HA THR 6 1.588 -7.077 -3.503 47 HB THR 6 HB THR 6 1.756 -5.868 -6.263 48 HG1 THR 6 HG1 THR 6 -0.452 -6.347 -4.957 49 HG21 THR 6 HG21 THR 6 1.728 -8.721 -5.280 50 HG22 THR 6 HG22 THR 6 3.118 -7.854 -5.934 51 HG23 THR 6 HG23 THR 6 1.744 -8.230 -6.974 52 H LYS 7 HN LYS 7 2.677 -3.924 -3.912 53 HA LYS 7 HA LYS 7 5.320 -4.234 -4.752 54 HB2 LYS 7 HB2 LYS 7 4.130 -2.168 -2.896 55 HB3 LYS 7 HB1 LYS 7 5.688 -2.030 -3.695 56 HG2 LYS 7 HG2 LYS 7 4.614 -1.991 -5.863 57 HG3 LYS 7 HG1 LYS 7 3.035 -2.240 -5.108 58 HD2 LYS 7 HD2 LYS 7 3.302 -0.107 -3.900 59 HD3 LYS 7 HD1 LYS 7 4.846 0.146 -4.713 60 HE2 LYS 7 HE2 LYS 7 3.087 1.409 -5.813 61 HE3 LYS 7 HE1 LYS 7 3.695 0.144 -6.880 62 HZ1 LYS 7 HZ1 LYS 7 1.785 -1.204 -6.349 63 HZ2 LYS 7 HZ2 LYS 7 1.268 0.309 -6.900 64 HZ3 LYS 7 HZ3 LYS 7 1.220 -0.048 -5.244 65 HA PRO 8 HA PRO 8 7.372 -6.049 -1.299 66 HB2 PRO 8 HB2 PRO 8 9.840 -4.913 -1.522 67 HB3 PRO 8 HB1 PRO 8 9.260 -6.189 -2.608 68 HG2 PRO 8 HG2 PRO 8 9.378 -3.253 -3.048 69 HG3 PRO 8 HG1 PRO 8 9.753 -4.578 -4.167 70 HD2 PRO 8 HD2 PRO 8 7.403 -3.218 -4.252 71 HD3 PRO 8 HD1 PRO 8 7.541 -4.932 -4.706 72 H GLY 9 HN GLY 9 7.262 -5.617 0.779 73 HA2 GLY 9 HA2 GLY 9 7.982 -2.928 1.725 74 HA3 GLY 9 HA1 GLY 9 6.453 -3.644 2.214 75 H ASP 10 HN ASP 10 8.739 -6.024 1.849 76 HA ASP 10 HA ASP 10 9.317 -5.991 4.733 77 HB2 ASP 10 HB2 ASP 10 8.746 -8.339 2.927 78 HB3 ASP 10 HB1 ASP 10 9.402 -8.506 4.553 79 H ASN 11 HN ASN 11 10.563 -6.763 1.536 80 HA ASN 11 HA ASN 11 13.265 -6.747 2.712 81 HB2 ASN 11 HB2 ASN 11 14.000 -8.138 0.795 82 HB3 ASN 11 HB1 ASN 11 12.803 -8.944 1.793 83 HD21 ASN 11 HD21 ASN 11 10.865 -9.510 0.925 84 HD22 ASN 11 HD22 ASN 11 10.469 -9.308 -0.748 85 H ALA 12 HN ALA 12 11.745 -4.462 1.894 86 HA ALA 12 HA ALA 12 12.949 -3.678 -0.655 87 HB1 ALA 12 HB1 ALA 12 10.789 -2.254 0.875 88 HB2 ALA 12 HB2 ALA 12 10.483 -3.501 -0.332 89 HB3 ALA 12 HB3 ALA 12 11.273 -1.998 -0.801 90 H THR 13 HN THR 13 13.938 -1.667 -0.914 91 HA THR 13 HA THR 13 15.638 -0.795 1.178 92 HB THR 13 HB THR 13 16.153 1.087 -0.414 93 HG1 THR 13 HG1 THR 13 14.838 -0.154 -2.494 94 HG21 THR 13 HG21 THR 13 17.438 -0.971 -0.453 95 HG22 THR 13 HG22 THR 13 17.213 -0.364 -2.093 96 HG23 THR 13 HG23 THR 13 16.243 -1.718 -1.511 97 HA PRO 14 HA PRO 14 13.270 2.257 3.323 98 HB2 PRO 14 HB2 PRO 14 15.055 4.386 3.338 99 HB3 PRO 14 HB1 PRO 14 15.081 3.039 4.488 100 HG2 PRO 14 HG2 PRO 14 16.721 3.482 2.060 101 HG3 PRO 14 HG1 PRO 14 17.178 2.792 3.640 102 HD2 PRO 14 HD2 PRO 14 16.756 1.213 1.511 103 HD3 PRO 14 HD1 PRO 14 16.286 0.708 3.144 104 H GLU 15 HN GLU 15 14.873 3.231 0.337 105 HA GLU 15 HA GLU 15 13.269 5.490 -0.204 106 HB2 GLU 15 HB2 GLU 15 15.383 5.094 -1.368 107 HB3 GLU 15 HB1 GLU 15 14.718 3.646 -2.112 108 HG2 GLU 15 HG2 GLU 15 13.003 5.077 -3.221 109 HG3 GLU 15 HG1 GLU 15 13.842 6.486 -2.576 110 H LYS 16 HN LYS 16 13.056 2.105 -1.221 111 HA LYS 16 HA LYS 16 10.696 2.422 -2.750 112 HB2 LYS 16 HB2 LYS 16 12.222 0.559 -3.138 113 HB3 LYS 16 HB1 LYS 16 11.937 -0.041 -1.512 114 HG2 LYS 16 HG2 LYS 16 10.723 -1.359 -3.143 115 HG3 LYS 16 HG1 LYS 16 9.605 -0.502 -2.082 116 HD2 LYS 16 HD2 LYS 16 8.806 -0.373 -4.355 117 HD3 LYS 16 HD1 LYS 16 9.330 1.228 -3.834 118 HE2 LYS 16 HE2 LYS 16 10.090 0.820 -6.086 119 HE3 LYS 16 HE1 LYS 16 11.475 0.872 -5.000 120 HZ1 LYS 16 HZ1 LYS 16 10.187 -1.588 -6.052 121 HZ2 LYS 16 HZ2 LYS 16 11.511 -1.549 -5.002 122 HZ3 LYS 16 HZ3 LYS 16 11.658 -0.940 -6.571 123 H LEU 17 HN LEU 17 11.334 1.543 0.600 124 HA LEU 17 HA LEU 17 8.736 0.812 1.317 125 HB2 LEU 17 HB2 LEU 17 10.963 2.026 2.922 126 HB3 LEU 17 HB1 LEU 17 9.447 1.525 3.639 127 HG LEU 17 HG LEU 17 11.430 -0.261 2.230 128 HD11 LEU 17 HD11 LEU 17 10.619 -0.120 5.130 129 HD12 LEU 17 HD12 LEU 17 12.121 0.512 4.461 130 HD13 LEU 17 HD13 LEU 17 11.801 -1.219 4.418 131 HD21 LEU 17 HD21 LEU 17 8.780 -0.880 3.523 132 HD22 LEU 17 HD22 LEU 17 9.961 -2.088 3.023 133 HD23 LEU 17 HD23 LEU 17 9.195 -1.055 1.818 134 H ALA 18 HN ALA 18 10.252 3.972 1.051 135 HA ALA 18 HA ALA 18 8.189 5.468 2.241 136 HB1 ALA 18 HB1 ALA 18 10.408 6.388 1.827 137 HB2 ALA 18 HB2 ALA 18 9.161 7.383 1.075 138 HB3 ALA 18 HB3 ALA 18 10.129 6.286 0.089 139 H LYS 19 HN LYS 19 8.801 4.497 -1.095 140 HA LYS 19 HA LYS 19 6.518 5.730 -2.229 141 HB2 LYS 19 HB2 LYS 19 8.572 4.854 -3.438 142 HB3 LYS 19 HB1 LYS 19 7.921 3.239 -3.212 143 HG2 LYS 19 HG2 LYS 19 7.381 3.928 -5.413 144 HG3 LYS 19 HG1 LYS 19 5.889 3.971 -4.471 145 HD2 LYS 19 HD2 LYS 19 5.995 6.346 -4.274 146 HD3 LYS 19 HD1 LYS 19 7.625 6.387 -4.948 147 HE2 LYS 19 HE2 LYS 19 6.046 7.088 -6.630 148 HE3 LYS 19 HE1 LYS 19 6.728 5.529 -7.081 149 HZ1 LYS 19 HZ1 LYS 19 4.350 5.588 -7.448 150 HZ2 LYS 19 HZ2 LYS 19 4.076 5.958 -5.825 151 HZ3 LYS 19 HZ3 LYS 19 4.728 4.458 -6.249 152 H TYR 20 HN TYR 20 7.173 2.596 -0.829 153 HA TYR 20 HA TYR 20 4.729 1.326 -1.369 154 HB2 TYR 20 HB2 TYR 20 6.729 0.128 -0.628 155 HB3 TYR 20 HB1 TYR 20 6.667 0.956 0.923 156 HD1 TYR 20 HD1 TYR 20 4.836 -1.450 -1.226 157 HD2 TYR 20 HD2 TYR 20 5.414 0.071 2.707 158 HE1 TYR 20 HE1 TYR 20 3.472 -3.281 -0.321 159 HE2 TYR 20 HE2 TYR 20 4.045 -1.758 3.621 160 HH TYR 20 HH TYR 20 2.375 -3.332 2.940 161 H GLN 21 HN GLN 21 5.802 3.302 1.380 162 HA GLN 21 HA GLN 21 3.487 2.990 2.939 163 HB2 GLN 21 HB2 GLN 21 5.503 5.230 2.847 164 HB3 GLN 21 HB1 GLN 21 4.219 5.127 4.041 165 HG2 GLN 21 HG2 GLN 21 6.455 3.153 3.640 166 HG3 GLN 21 HG1 GLN 21 6.290 4.305 4.965 167 HE21 GLN 21 HE21 GLN 21 6.512 1.402 5.058 168 HE22 GLN 21 HE22 GLN 21 5.092 0.834 5.866 169 H ALA 22 HN ALA 22 4.284 5.253 0.372 170 HA ALA 22 HA ALA 22 2.012 6.912 0.691 171 HB1 ALA 22 HB1 ALA 22 2.533 7.641 -1.635 172 HB2 ALA 22 HB2 ALA 22 3.783 6.396 -1.692 173 HB3 ALA 22 HB3 ALA 22 3.906 7.719 -0.534 174 H ASP 23 HN ASP 23 2.659 3.999 -1.160 175 HA ASP 23 HA ASP 23 0.150 4.064 -2.559 176 HB2 ASP 23 HB2 ASP 23 2.274 2.970 -3.408 177 HB3 ASP 23 HB1 ASP 23 2.007 1.697 -2.216 178 H LEU 24 HN LEU 24 1.455 2.487 0.280 179 HA LEU 24 HA LEU 24 -0.799 0.918 0.934 180 HB2 LEU 24 HB2 LEU 24 1.378 0.563 1.984 181 HB3 LEU 24 HB1 LEU 24 1.312 2.161 2.702 182 HG LEU 24 HG LEU 24 -0.677 1.427 4.018 183 HD11 LEU 24 HD11 LEU 24 -1.205 -0.906 4.187 184 HD12 LEU 24 HD12 LEU 24 0.071 -1.319 3.044 185 HD13 LEU 24 HD13 LEU 24 -1.336 -0.408 2.500 186 HD21 LEU 24 HD21 LEU 24 1.827 -0.204 4.410 187 HD22 LEU 24 HD22 LEU 24 0.606 0.144 5.633 188 HD23 LEU 24 HD23 LEU 24 1.583 1.452 4.964 189 H ALA 25 HN ALA 25 0.090 4.260 1.585 190 HA ALA 25 HA ALA 25 -1.952 4.912 3.378 191 HB1 ALA 25 HB1 ALA 25 -1.522 7.216 2.785 192 HB2 ALA 25 HB2 ALA 25 -0.675 6.706 1.324 193 HB3 ALA 25 HB3 ALA 25 0.000 6.334 2.909 194 H LYS 26 HN LYS 26 -1.865 5.032 -0.171 195 HA LYS 26 HA LYS 26 -4.476 5.993 -0.542 196 HB2 LYS 26 HB2 LYS 26 -2.796 5.848 -2.367 197 HB3 LYS 26 HB1 LYS 26 -2.958 4.098 -2.348 198 HG2 LYS 26 HG2 LYS 26 -5.321 4.307 -2.949 199 HG3 LYS 26 HG1 LYS 26 -5.154 6.062 -2.978 200 HD2 LYS 26 HD2 LYS 26 -3.517 5.874 -4.784 201 HD3 LYS 26 HD1 LYS 26 -3.681 4.118 -4.751 202 HE2 LYS 26 HE2 LYS 26 -5.926 6.049 -5.326 203 HE3 LYS 26 HE1 LYS 26 -4.998 5.191 -6.554 204 HZ1 LYS 26 HZ1 LYS 26 -7.122 4.112 -6.030 205 HZ2 LYS 26 HZ2 LYS 26 -6.618 3.871 -4.430 206 HZ3 LYS 26 HZ3 LYS 26 -5.803 3.107 -5.709 207 H TYR 27 HN TYR 27 -3.202 2.720 -0.186 208 HA TYR 27 HA TYR 27 -5.610 1.337 -0.603 209 HB2 TYR 27 HB2 TYR 27 -3.587 0.074 -0.620 210 HB3 TYR 27 HB1 TYR 27 -3.142 0.644 0.982 211 HD1 TYR 27 HD1 TYR 27 -5.637 -1.449 -0.816 212 HD2 TYR 27 HD2 TYR 27 -3.752 -0.573 2.897 213 HE1 TYR 27 HE1 TYR 27 -6.704 -3.418 0.189 214 HE2 TYR 27 HE2 TYR 27 -4.819 -2.540 3.909 215 HH TYR 27 HH TYR 27 -6.539 -4.882 1.996 216 H GLN 28 HN GLN 28 -4.183 2.725 2.315 217 HA GLN 28 HA GLN 28 -6.088 1.784 4.152 218 HB2 GLN 28 HB2 GLN 28 -4.506 4.367 4.194 219 HB3 GLN 28 HB1 GLN 28 -5.389 3.707 5.561 220 HG2 GLN 28 HG2 GLN 28 -3.927 1.737 5.552 221 HG3 GLN 28 HG1 GLN 28 -3.036 2.416 4.188 222 HE21 GLN 28 HE21 GLN 28 -1.110 2.506 5.324 223 HE22 GLN 28 HE22 GLN 28 -0.823 3.650 6.583 224 H LYS 29 HN LYS 29 -5.964 4.694 2.168 225 HA LYS 29 HA LYS 29 -8.368 5.843 3.074 226 HB2 LYS 29 HB2 LYS 29 -6.682 7.103 1.812 227 HB3 LYS 29 HB1 LYS 29 -6.999 6.118 0.389 228 HG2 LYS 29 HG2 LYS 29 -9.273 6.979 0.284 229 HG3 LYS 29 HG1 LYS 29 -8.980 7.949 1.729 230 HD2 LYS 29 HD2 LYS 29 -7.286 9.227 0.575 231 HD3 LYS 29 HD1 LYS 29 -7.439 8.198 -0.851 232 HE2 LYS 29 HE2 LYS 29 -9.599 9.964 0.294 233 HE3 LYS 29 HE1 LYS 29 -8.626 10.323 -1.131 234 HZ1 LYS 29 HZ1 LYS 29 -10.736 9.437 -1.795 235 HZ2 LYS 29 HZ2 LYS 29 -10.532 8.070 -0.825 236 HZ3 LYS 29 HZ3 LYS 29 -9.534 8.310 -2.167 237 H ASP 30 HN ASP 30 -7.651 3.783 0.266 238 HA ASP 30 HA ASP 30 -10.286 3.628 -0.702 239 HB2 ASP 30 HB2 ASP 30 -7.868 1.880 -1.073 240 HB3 ASP 30 HB1 ASP 30 -9.426 1.436 -1.770 241 H LEU 31 HN LEU 31 -8.554 1.699 1.658 242 HA LEU 31 HA LEU 31 -10.448 -0.355 1.972 243 HB2 LEU 31 HB2 LEU 31 -8.109 -0.366 2.855 244 HB3 LEU 31 HB1 LEU 31 -8.598 0.803 4.065 245 HG LEU 31 HG LEU 31 -10.131 -0.842 5.048 246 HD11 LEU 31 HD11 LEU 31 -9.965 -3.203 4.324 247 HD12 LEU 31 HD12 LEU 31 -9.032 -2.677 2.923 248 HD13 LEU 31 HD13 LEU 31 -10.707 -2.156 3.118 249 HD21 LEU 31 HD21 LEU 31 -7.300 -1.814 4.679 250 HD22 LEU 31 HD22 LEU 31 -8.409 -2.342 5.948 251 HD23 LEU 31 HD23 LEU 31 -7.865 -0.665 5.894 252 H ALA 32 HN ALA 32 -9.999 2.667 3.775 253 HA ALA 32 HA ALA 32 -12.297 2.429 5.389 254 HB1 ALA 32 HB1 ALA 32 -10.860 4.907 4.468 255 HB2 ALA 32 HB2 ALA 32 -10.457 3.952 5.895 256 HB3 ALA 32 HB3 ALA 32 -11.997 4.809 5.813 257 H ASP 33 HN ASP 33 -11.704 3.753 2.224 258 HA ASP 33 HA ASP 33 -14.180 5.019 1.805 259 HB2 ASP 33 HB2 ASP 33 -12.283 5.545 0.414 260 HB3 ASP 33 HB1 ASP 33 -12.152 3.876 -0.123 261 H TYR 34 HN TYR 34 -13.051 1.743 1.159 262 HA TYR 34 HA TYR 34 -15.460 0.910 -0.134 263 HB2 TYR 34 HB2 TYR 34 -13.231 -0.146 -0.515 264 HB3 TYR 34 HB1 TYR 34 -13.302 -0.795 1.119 265 HD1 TYR 34 HD1 TYR 34 -15.254 -0.745 -2.050 266 HD2 TYR 34 HD2 TYR 34 -14.181 -2.921 1.441 267 HE1 TYR 34 HE1 TYR 34 -16.470 -2.693 -2.900 268 HE2 TYR 34 HE2 TYR 34 -15.397 -4.881 0.598 269 HH TYR 34 HH TYR 34 -17.254 -5.358 -0.994 270 HN1 NH2 35 HN1 NH2 35 -14.126 0.574 3.103 271 HN2 NH2 35 HN2 NH2 35 -15.584 0.025 3.853 Start of MODEL 12 1 H1 ACE 0 HA1 ACE 0 -13.470 -1.058 -2.863 2 H2 ACE 0 HA2 ACE 0 -14.994 -1.880 -3.192 3 H3 ACE 0 HA3 ACE 0 -14.433 -0.641 -4.312 4 HA PRO 1 HA PRO 1 -12.680 -3.317 -1.830 5 HB2 PRO 1 HB2 PRO 1 -11.417 -5.760 -2.205 6 HB3 PRO 1 HB1 PRO 1 -13.071 -5.566 -1.596 7 HG2 PRO 1 HG2 PRO 1 -12.136 -6.203 -4.343 8 HG3 PRO 1 HG1 PRO 1 -13.518 -6.856 -3.438 9 HD2 PRO 1 HD2 PRO 1 -13.872 -5.001 -5.340 10 HD3 PRO 1 HD1 PRO 1 -14.843 -4.991 -3.854 11 HA PRO 2 HA PRO 2 -8.786 -1.651 -3.221 12 HB2 PRO 2 HB2 PRO 2 -7.620 -1.425 -0.746 13 HB3 PRO 2 HB1 PRO 2 -8.798 -0.262 -1.389 14 HG2 PRO 2 HG2 PRO 2 -9.213 -2.507 0.519 15 HG3 PRO 2 HG1 PRO 2 -9.879 -0.860 0.547 16 HD2 PRO 2 HD2 PRO 2 -11.339 -2.960 -0.301 17 HD3 PRO 2 HD1 PRO 2 -11.511 -1.346 -1.020 18 H THR 3 HN THR 3 -6.958 -2.611 -3.877 19 HA THR 3 HA THR 3 -6.384 -5.295 -2.914 20 HB THR 3 HB THR 3 -5.054 -3.788 -5.165 21 HG1 THR 3 HG1 THR 3 -7.090 -3.957 -5.895 22 HG21 THR 3 HG21 THR 3 -3.818 -5.735 -4.340 23 HG22 THR 3 HG22 THR 3 -4.452 -6.024 -5.960 24 HG23 THR 3 HG23 THR 3 -5.250 -6.738 -4.560 25 H LYS 4 HN LYS 4 -4.695 -5.778 -1.648 26 HA LYS 4 HA LYS 4 -3.199 -3.759 -0.373 27 HB2 LYS 4 HB2 LYS 4 -2.855 -6.752 -0.508 28 HB3 LYS 4 HB1 LYS 4 -1.794 -5.716 0.449 29 HG2 LYS 4 HG2 LYS 4 -3.680 -4.961 1.765 30 HG3 LYS 4 HG1 LYS 4 -4.780 -5.922 0.776 31 HD2 LYS 4 HD2 LYS 4 -3.692 -7.963 1.515 32 HD3 LYS 4 HD1 LYS 4 -2.520 -7.022 2.440 33 HE2 LYS 4 HE2 LYS 4 -4.294 -7.938 3.868 34 HE3 LYS 4 HE1 LYS 4 -4.287 -6.177 3.872 35 HZ1 LYS 4 HZ1 LYS 4 -6.139 -6.160 2.368 36 HZ2 LYS 4 HZ2 LYS 4 -6.527 -7.142 3.690 37 HZ3 LYS 4 HZ3 LYS 4 -6.097 -7.845 2.216 38 HA PRO 5 HA PRO 5 -0.006 -2.804 -3.198 39 HB2 PRO 5 HB2 PRO 5 1.938 -2.957 -0.968 40 HB3 PRO 5 HB1 PRO 5 1.541 -1.591 -2.032 41 HG2 PRO 5 HG2 PRO 5 0.756 -1.626 0.502 42 HG3 PRO 5 HG1 PRO 5 -0.271 -0.955 -0.789 43 HD2 PRO 5 HD2 PRO 5 -0.494 -3.582 0.625 44 HD3 PRO 5 HD1 PRO 5 -1.777 -2.479 0.072 45 H THR 6 HN THR 6 0.981 -4.063 -4.601 46 HA THR 6 HA THR 6 1.765 -6.741 -3.905 47 HB THR 6 HB THR 6 2.327 -5.411 -6.536 48 HG1 THR 6 HG1 THR 6 -0.175 -6.383 -5.556 49 HG21 THR 6 HG21 THR 6 1.895 -7.648 -7.415 50 HG22 THR 6 HG22 THR 6 1.513 -8.219 -5.791 51 HG23 THR 6 HG23 THR 6 3.150 -7.693 -6.177 52 H LYS 7 HN LYS 7 3.217 -3.692 -4.032 53 HA LYS 7 HA LYS 7 5.891 -4.428 -4.663 54 HB2 LYS 7 HB2 LYS 7 4.978 -2.016 -3.081 55 HB3 LYS 7 HB1 LYS 7 6.456 -2.180 -4.016 56 HG2 LYS 7 HG2 LYS 7 5.211 -2.208 -6.079 57 HG3 LYS 7 HG1 LYS 7 3.683 -2.199 -5.193 58 HD2 LYS 7 HD2 LYS 7 4.361 0.010 -4.220 59 HD3 LYS 7 HD1 LYS 7 5.750 0.000 -5.308 60 HE2 LYS 7 HE2 LYS 7 2.837 -0.028 -6.099 61 HE3 LYS 7 HE1 LYS 7 3.958 1.322 -6.263 62 HZ1 LYS 7 HZ1 LYS 7 4.216 -1.286 -7.662 63 HZ2 LYS 7 HZ2 LYS 7 5.227 0.058 -7.859 64 HZ3 LYS 7 HZ3 LYS 7 3.612 0.134 -8.353 65 HA PRO 8 HA PRO 8 7.131 -6.307 -0.842 66 HB2 PRO 8 HB2 PRO 8 9.764 -5.416 -0.851 67 HB3 PRO 8 HB1 PRO 8 9.174 -6.862 -1.696 68 HG2 PRO 8 HG2 PRO 8 9.683 -4.129 -2.755 69 HG3 PRO 8 HG1 PRO 8 10.003 -5.706 -3.506 70 HD2 PRO 8 HD2 PRO 8 7.897 -4.235 -4.252 71 HD3 PRO 8 HD1 PRO 8 7.778 -6.006 -4.134 72 H GLY 9 HN GLY 9 7.050 -5.701 1.223 73 HA2 GLY 9 HA2 GLY 9 7.691 -2.898 1.874 74 HA3 GLY 9 HA1 GLY 9 6.233 -3.669 2.478 75 H ASP 10 HN ASP 10 8.840 -5.788 2.268 76 HA ASP 10 HA ASP 10 9.441 -5.406 5.124 77 HB2 ASP 10 HB2 ASP 10 9.347 -8.027 3.618 78 HB3 ASP 10 HB1 ASP 10 9.779 -7.835 5.312 79 H ASN 11 HN ASN 11 10.756 -6.968 2.199 80 HA ASN 11 HA ASN 11 13.454 -6.631 3.240 81 HB2 ASN 11 HB2 ASN 11 14.197 -8.048 1.480 82 HB3 ASN 11 HB1 ASN 11 12.689 -8.746 2.055 83 HD21 ASN 11 HD21 ASN 11 10.898 -8.747 0.704 84 HD22 ASN 11 HD22 ASN 11 10.996 -8.353 -0.976 85 H ALA 12 HN ALA 12 11.451 -4.597 1.812 86 HA ALA 12 HA ALA 12 12.945 -3.727 -0.458 87 HB1 ALA 12 HB1 ALA 12 10.494 -3.546 -0.312 88 HB2 ALA 12 HB2 ALA 12 11.277 -2.009 -0.673 89 HB3 ALA 12 HB3 ALA 12 10.684 -2.333 0.956 90 H THR 13 HN THR 13 13.913 -1.679 -0.742 91 HA THR 13 HA THR 13 15.557 -0.845 1.435 92 HB THR 13 HB THR 13 16.381 0.860 -0.156 93 HG1 THR 13 HG1 THR 13 15.495 0.704 -2.341 94 HG21 THR 13 HG21 THR 13 17.350 -1.365 -0.198 95 HG22 THR 13 HG22 THR 13 17.272 -0.704 -1.833 96 HG23 THR 13 HG23 THR 13 16.094 -1.909 -1.309 97 HA PRO 14 HA PRO 14 13.233 2.417 3.317 98 HB2 PRO 14 HB2 PRO 14 15.119 4.473 3.243 99 HB3 PRO 14 HB1 PRO 14 15.014 3.232 4.503 100 HG2 PRO 14 HG2 PRO 14 16.800 3.383 2.145 101 HG3 PRO 14 HG1 PRO 14 17.131 2.799 3.796 102 HD2 PRO 14 HD2 PRO 14 16.744 1.074 1.786 103 HD3 PRO 14 HD1 PRO 14 16.132 0.734 3.415 104 H GLU 15 HN GLU 15 14.975 3.082 0.354 105 HA GLU 15 HA GLU 15 13.598 5.412 -0.426 106 HB2 GLU 15 HB2 GLU 15 15.748 4.666 -1.387 107 HB3 GLU 15 HB1 GLU 15 14.929 3.308 -2.142 108 HG2 GLU 15 HG2 GLU 15 13.621 4.836 -3.513 109 HG3 GLU 15 HG1 GLU 15 14.380 6.212 -2.717 110 H LYS 16 HN LYS 16 13.108 1.981 -1.183 111 HA LYS 16 HA LYS 16 10.841 2.512 -2.856 112 HB2 LYS 16 HB2 LYS 16 12.409 0.583 -3.178 113 HB3 LYS 16 HB1 LYS 16 11.763 -0.122 -1.703 114 HG2 LYS 16 HG2 LYS 16 9.540 -0.216 -2.730 115 HG3 LYS 16 HG1 LYS 16 10.210 0.461 -4.215 116 HD2 LYS 16 HD2 LYS 16 11.740 -1.482 -4.352 117 HD3 LYS 16 HD1 LYS 16 10.946 -2.169 -2.934 118 HE2 LYS 16 HE2 LYS 16 9.992 -3.190 -4.863 119 HE3 LYS 16 HE1 LYS 16 8.795 -2.083 -4.193 120 HZ1 LYS 16 HZ1 LYS 16 10.546 -1.561 -6.533 121 HZ2 LYS 16 HZ2 LYS 16 9.452 -0.453 -5.876 122 HZ3 LYS 16 HZ3 LYS 16 8.887 -1.882 -6.578 123 H LEU 17 HN LEU 17 11.388 1.543 0.471 124 HA LEU 17 HA LEU 17 8.776 0.816 1.143 125 HB2 LEU 17 HB2 LEU 17 11.016 1.978 2.765 126 HB3 LEU 17 HB1 LEU 17 9.477 1.563 3.484 127 HG LEU 17 HG LEU 17 11.326 -0.364 2.077 128 HD11 LEU 17 HD11 LEU 17 11.672 -1.283 4.333 129 HD12 LEU 17 HD12 LEU 17 10.735 0.054 5.001 130 HD13 LEU 17 HD13 LEU 17 12.261 0.371 4.177 131 HD21 LEU 17 HD21 LEU 17 9.812 -2.074 3.041 132 HD22 LEU 17 HD22 LEU 17 9.039 -1.057 1.827 133 HD23 LEU 17 HD23 LEU 17 8.723 -0.777 3.539 134 H ALA 18 HN ALA 18 10.282 3.960 0.826 135 HA ALA 18 HA ALA 18 8.287 5.513 2.031 136 HB1 ALA 18 HB1 ALA 18 10.044 6.234 -0.308 137 HB2 ALA 18 HB2 ALA 18 10.490 6.381 1.392 138 HB3 ALA 18 HB3 ALA 18 9.181 7.364 0.736 139 H LYS 19 HN LYS 19 8.624 4.215 -1.216 140 HA LYS 19 HA LYS 19 6.263 5.432 -2.252 141 HB2 LYS 19 HB2 LYS 19 8.146 4.637 -3.656 142 HB3 LYS 19 HB1 LYS 19 7.750 2.982 -3.219 143 HG2 LYS 19 HG2 LYS 19 5.556 3.238 -4.288 144 HG3 LYS 19 HG1 LYS 19 5.989 4.883 -4.754 145 HD2 LYS 19 HD2 LYS 19 7.449 2.380 -5.597 146 HD3 LYS 19 HD1 LYS 19 6.309 3.285 -6.593 147 HE2 LYS 19 HE2 LYS 19 8.906 4.354 -5.486 148 HE3 LYS 19 HE1 LYS 19 8.648 3.815 -7.141 149 HZ1 LYS 19 HZ1 LYS 19 8.486 6.198 -7.004 150 HZ2 LYS 19 HZ2 LYS 19 7.288 6.098 -5.816 151 HZ3 LYS 19 HZ3 LYS 19 6.969 5.558 -7.385 152 H TYR 20 HN TYR 20 7.044 2.360 -0.743 153 HA TYR 20 HA TYR 20 4.580 1.062 -1.092 154 HB2 TYR 20 HB2 TYR 20 6.571 -0.124 -0.331 155 HB3 TYR 20 HB1 TYR 20 6.601 0.828 1.150 156 HD1 TYR 20 HD1 TYR 20 4.754 -1.795 -0.683 157 HD2 TYR 20 HD2 TYR 20 5.260 0.228 3.025 158 HE1 TYR 20 HE1 TYR 20 3.372 -3.498 0.432 159 HE2 TYR 20 HE2 TYR 20 3.877 -1.466 4.147 160 HH TYR 20 HH TYR 20 2.134 -3.107 3.569 161 H GLN 21 HN GLN 21 5.761 3.225 1.445 162 HA GLN 21 HA GLN 21 3.503 3.105 3.118 163 HB2 GLN 21 HB2 GLN 21 5.533 5.306 2.702 164 HB3 GLN 21 HB1 GLN 21 4.329 5.313 3.981 165 HG2 GLN 21 HG2 GLN 21 5.286 3.319 4.949 166 HG3 GLN 21 HG1 GLN 21 6.438 3.197 3.619 167 HE21 GLN 21 HE21 GLN 21 8.196 3.299 5.016 168 HE22 GLN 21 HE22 GLN 21 8.671 4.770 5.790 169 H ALA 22 HN ALA 22 4.208 4.989 0.260 170 HA ALA 22 HA ALA 22 2.001 6.766 0.530 171 HB1 ALA 22 HB1 ALA 22 3.964 7.354 -0.788 172 HB2 ALA 22 HB2 ALA 22 2.503 7.402 -1.776 173 HB3 ALA 22 HB3 ALA 22 3.614 6.039 -1.909 174 H ASP 23 HN ASP 23 2.565 3.771 -1.275 175 HA ASP 23 HA ASP 23 -0.008 3.766 -2.514 176 HB2 ASP 23 HB2 ASP 23 1.974 2.526 -3.415 177 HB3 ASP 23 HB1 ASP 23 1.834 1.402 -2.060 178 H LEU 24 HN LEU 24 1.352 2.328 0.389 179 HA LEU 24 HA LEU 24 -0.909 0.834 1.182 180 HB2 LEU 24 HB2 LEU 24 1.403 0.602 2.117 181 HB3 LEU 24 HB1 LEU 24 1.194 2.140 2.923 182 HG LEU 24 HG LEU 24 0.916 -0.007 4.297 183 HD11 LEU 24 HD11 LEU 24 -0.883 0.996 5.647 184 HD12 LEU 24 HD12 LEU 24 -1.192 2.139 4.339 185 HD13 LEU 24 HD13 LEU 24 0.358 2.158 5.179 186 HD21 LEU 24 HD21 LEU 24 -1.772 0.041 2.936 187 HD22 LEU 24 HD22 LEU 24 -1.311 -0.990 4.288 188 HD23 LEU 24 HD23 LEU 24 -0.530 -1.190 2.720 189 H ALA 25 HN ALA 25 0.050 4.191 1.688 190 HA ALA 25 HA ALA 25 -2.021 4.968 3.405 191 HB1 ALA 25 HB1 ALA 25 -0.665 6.629 1.290 192 HB2 ALA 25 HB2 ALA 25 -0.033 6.328 2.908 193 HB3 ALA 25 HB3 ALA 25 -1.535 7.229 2.704 194 H LYS 26 HN LYS 26 -1.824 4.904 -0.123 195 HA LYS 26 HA LYS 26 -4.380 5.964 -0.652 196 HB2 LYS 26 HB2 LYS 26 -2.565 5.734 -2.340 197 HB3 LYS 26 HB1 LYS 26 -2.791 3.995 -2.312 198 HG2 LYS 26 HG2 LYS 26 -3.906 4.847 -4.231 199 HG3 LYS 26 HG1 LYS 26 -5.135 4.345 -3.072 200 HD2 LYS 26 HD2 LYS 26 -5.808 6.440 -4.007 201 HD3 LYS 26 HD1 LYS 26 -5.310 6.728 -2.341 202 HE2 LYS 26 HE2 LYS 26 -4.458 8.465 -3.827 203 HE3 LYS 26 HE1 LYS 26 -3.141 7.532 -3.121 204 HZ1 LYS 26 HZ1 LYS 26 -2.827 7.961 -5.494 205 HZ2 LYS 26 HZ2 LYS 26 -4.248 7.113 -5.845 206 HZ3 LYS 26 HZ3 LYS 26 -2.925 6.305 -5.167 207 H TYR 27 HN TYR 27 -3.214 2.704 -0.085 208 HA TYR 27 HA TYR 27 -5.593 1.296 -0.574 209 HB2 TYR 27 HB2 TYR 27 -3.514 0.099 -0.378 210 HB3 TYR 27 HB1 TYR 27 -3.249 0.718 1.243 211 HD1 TYR 27 HD1 TYR 27 -5.229 -1.651 -0.775 212 HD2 TYR 27 HD2 TYR 27 -4.257 -0.334 3.152 213 HE1 TYR 27 HE1 TYR 27 -6.289 -3.658 0.159 214 HE2 TYR 27 HE2 TYR 27 -5.317 -2.337 4.093 215 HH TYR 27 HH TYR 27 -7.039 -3.999 3.437 216 H GLN 28 HN GLN 28 -4.348 2.876 2.327 217 HA GLN 28 HA GLN 28 -6.307 1.989 4.130 218 HB2 GLN 28 HB2 GLN 28 -4.703 4.552 4.116 219 HB3 GLN 28 HB1 GLN 28 -5.692 4.014 5.467 220 HG2 GLN 28 HG2 GLN 28 -4.295 2.029 5.719 221 HG3 GLN 28 HG1 GLN 28 -3.320 2.531 4.337 222 HE21 GLN 28 HE21 GLN 28 -3.479 5.353 5.098 223 HE22 GLN 28 HE22 GLN 28 -2.392 5.542 6.422 224 H LYS 29 HN LYS 29 -6.193 4.796 1.995 225 HA LYS 29 HA LYS 29 -8.585 5.984 2.875 226 HB2 LYS 29 HB2 LYS 29 -6.963 7.220 1.551 227 HB3 LYS 29 HB1 LYS 29 -7.215 6.141 0.185 228 HG2 LYS 29 HG2 LYS 29 -9.463 6.941 -0.100 229 HG3 LYS 29 HG1 LYS 29 -9.343 7.913 1.367 230 HD2 LYS 29 HD2 LYS 29 -7.563 8.291 -1.035 231 HD3 LYS 29 HD1 LYS 29 -9.063 9.183 -0.782 232 HE2 LYS 29 HE2 LYS 29 -6.709 9.166 1.104 233 HE3 LYS 29 HE1 LYS 29 -7.074 10.442 -0.053 234 HZ1 LYS 29 HZ1 LYS 29 -9.192 10.790 1.088 235 HZ2 LYS 29 HZ2 LYS 29 -7.876 11.036 2.121 236 HZ3 LYS 29 HZ3 LYS 29 -8.780 9.612 2.231 237 H ASP 30 HN ASP 30 -7.938 3.779 0.152 238 HA ASP 30 HA ASP 30 -10.640 3.551 -0.643 239 HB2 ASP 30 HB2 ASP 30 -8.264 1.749 -1.092 240 HB3 ASP 30 HB1 ASP 30 -9.867 1.387 -1.735 241 H LEU 31 HN LEU 31 -8.707 1.900 1.724 242 HA LEU 31 HA LEU 31 -10.430 -0.249 2.311 243 HB2 LEU 31 HB2 LEU 31 -8.047 -0.013 3.039 244 HB3 LEU 31 HB1 LEU 31 -8.561 1.205 4.190 245 HG LEU 31 HG LEU 31 -9.990 -0.530 5.286 246 HD11 LEU 31 HD11 LEU 31 -10.235 -2.089 3.457 247 HD12 LEU 31 HD12 LEU 31 -9.445 -2.886 4.815 248 HD13 LEU 31 HD13 LEU 31 -8.495 -2.370 3.423 249 HD21 LEU 31 HD21 LEU 31 -8.109 -1.608 6.413 250 HD22 LEU 31 HD22 LEU 31 -7.816 0.113 6.163 251 HD23 LEU 31 HD23 LEU 31 -7.031 -1.074 5.121 252 H ALA 32 HN ALA 32 -10.101 2.958 3.787 253 HA ALA 32 HA ALA 32 -12.225 2.727 5.610 254 HB1 ALA 32 HB1 ALA 32 -10.504 4.475 5.723 255 HB2 ALA 32 HB2 ALA 32 -12.134 5.146 5.750 256 HB3 ALA 32 HB3 ALA 32 -11.178 5.213 4.270 257 H ASP 33 HN ASP 33 -12.048 3.941 2.315 258 HA ASP 33 HA ASP 33 -14.699 4.804 2.051 259 HB2 ASP 33 HB2 ASP 33 -12.922 5.414 0.472 260 HB3 ASP 33 HB1 ASP 33 -12.807 3.740 -0.058 261 H TYR 34 HN TYR 34 -13.205 1.674 1.623 262 HA TYR 34 HA TYR 34 -15.373 0.337 0.407 263 HB2 TYR 34 HB2 TYR 34 -13.034 -0.484 0.429 264 HB3 TYR 34 HB1 TYR 34 -13.177 -0.794 2.154 265 HD1 TYR 34 HD1 TYR 34 -14.774 -1.704 -1.097 266 HD2 TYR 34 HD2 TYR 34 -13.819 -2.893 2.870 267 HE1 TYR 34 HE1 TYR 34 -15.630 -3.955 -1.572 268 HE2 TYR 34 HE2 TYR 34 -14.672 -5.146 2.410 269 HH TYR 34 HH TYR 34 -15.374 -6.245 -0.730 270 HN1 NH2 35 HN1 NH2 35 -14.401 0.725 3.771 271 HN2 NH2 35 HN2 NH2 35 -15.871 0.139 4.465 Start of MODEL 13 1 H1 ACE 0 HA1 ACE 0 -15.268 -2.876 -2.634 2 H2 ACE 0 HA2 ACE 0 -14.778 -2.207 -4.188 3 H3 ACE 0 HA3 ACE 0 -13.666 -2.104 -2.824 4 HA PRO 1 HA PRO 1 -12.860 -3.815 -1.015 5 HB2 PRO 1 HB2 PRO 1 -11.546 -6.248 -0.638 6 HB3 PRO 1 HB1 PRO 1 -13.092 -5.798 0.104 7 HG2 PRO 1 HG2 PRO 1 -12.568 -7.460 -2.299 8 HG3 PRO 1 HG1 PRO 1 -13.794 -7.658 -1.030 9 HD2 PRO 1 HD2 PRO 1 -14.449 -6.666 -3.432 10 HD3 PRO 1 HD1 PRO 1 -15.194 -6.040 -1.945 11 HA PRO 2 HA PRO 2 -9.179 -2.736 -3.256 12 HB2 PRO 2 HB2 PRO 2 -7.712 -1.854 -1.099 13 HB3 PRO 2 HB1 PRO 2 -8.958 -0.888 -1.917 14 HG2 PRO 2 HG2 PRO 2 -9.139 -2.455 0.603 15 HG3 PRO 2 HG1 PRO 2 -9.820 -0.864 0.206 16 HD2 PRO 2 HD2 PRO 2 -11.334 -3.096 0.200 17 HD3 PRO 2 HD1 PRO 2 -11.613 -1.766 -0.941 18 H THR 3 HN THR 3 -7.251 -3.663 -3.743 19 HA THR 3 HA THR 3 -6.553 -6.095 -2.322 20 HB THR 3 HB THR 3 -5.462 -4.916 -4.880 21 HG1 THR 3 HG1 THR 3 -7.669 -6.401 -4.276 22 HG21 THR 3 HG21 THR 3 -3.810 -6.347 -3.799 23 HG22 THR 3 HG22 THR 3 -4.462 -7.134 -5.235 24 HG23 THR 3 HG23 THR 3 -5.009 -7.628 -3.634 25 H LYS 4 HN LYS 4 -4.765 -6.375 -1.135 26 HA LYS 4 HA LYS 4 -3.440 -4.248 0.069 27 HB2 LYS 4 HB2 LYS 4 -2.502 -7.096 -0.308 28 HB3 LYS 4 HB1 LYS 4 -1.807 -5.952 0.836 29 HG2 LYS 4 HG2 LYS 4 -3.874 -5.873 2.071 30 HG3 LYS 4 HG1 LYS 4 -4.663 -6.904 0.878 31 HD2 LYS 4 HD2 LYS 4 -2.293 -7.702 2.567 32 HD3 LYS 4 HD1 LYS 4 -3.969 -8.128 2.914 33 HE2 LYS 4 HE2 LYS 4 -4.123 -9.390 0.866 34 HE3 LYS 4 HE1 LYS 4 -2.511 -8.871 0.380 35 HZ1 LYS 4 HZ1 LYS 4 -2.494 -11.107 1.279 36 HZ2 LYS 4 HZ2 LYS 4 -3.140 -10.559 2.740 37 HZ3 LYS 4 HZ3 LYS 4 -1.596 -10.067 2.260 38 HA PRO 5 HA PRO 5 -0.447 -2.714 -2.806 39 HB2 PRO 5 HB2 PRO 5 1.747 -2.600 -1.060 40 HB3 PRO 5 HB1 PRO 5 0.555 -1.311 -1.325 41 HG2 PRO 5 HG2 PRO 5 0.712 -3.323 0.852 42 HG3 PRO 5 HG1 PRO 5 0.176 -1.628 0.899 43 HD2 PRO 5 HD2 PRO 5 -1.600 -3.627 0.961 44 HD3 PRO 5 HD1 PRO 5 -1.934 -2.126 0.061 45 H THR 6 HN THR 6 0.511 -3.839 -4.314 46 HA THR 6 HA THR 6 1.639 -6.439 -3.842 47 HB THR 6 HB THR 6 1.755 -4.825 -6.386 48 HG1 THR 6 HG1 THR 6 -0.350 -6.367 -5.261 49 HG21 THR 6 HG21 THR 6 3.134 -6.843 -6.356 50 HG22 THR 6 HG22 THR 6 1.770 -7.031 -7.459 51 HG23 THR 6 HG23 THR 6 1.734 -7.800 -5.871 52 H LYS 7 HN LYS 7 2.745 -3.226 -3.900 53 HA LYS 7 HA LYS 7 5.417 -3.567 -4.711 54 HB2 LYS 7 HB2 LYS 7 4.213 -1.532 -2.825 55 HB3 LYS 7 HB1 LYS 7 5.826 -1.426 -3.511 56 HG2 LYS 7 HG2 LYS 7 4.917 -1.218 -5.737 57 HG3 LYS 7 HG1 LYS 7 3.280 -1.472 -5.123 58 HD2 LYS 7 HD2 LYS 7 3.448 0.590 -3.811 59 HD3 LYS 7 HD1 LYS 7 5.094 0.836 -4.398 60 HE2 LYS 7 HE2 LYS 7 3.506 2.221 -5.628 61 HE3 LYS 7 HE1 LYS 7 4.255 1.029 -6.686 62 HZ1 LYS 7 HZ1 LYS 7 1.911 1.160 -7.123 63 HZ2 LYS 7 HZ2 LYS 7 1.532 0.867 -5.499 64 HZ3 LYS 7 HZ3 LYS 7 2.255 -0.346 -6.436 65 HA PRO 8 HA PRO 8 7.301 -5.630 -1.278 66 HB2 PRO 8 HB2 PRO 8 9.795 -4.503 -1.377 67 HB3 PRO 8 HB1 PRO 8 9.248 -5.760 -2.499 68 HG2 PRO 8 HG2 PRO 8 9.390 -2.817 -2.889 69 HG3 PRO 8 HG1 PRO 8 9.813 -4.124 -4.012 70 HD2 PRO 8 HD2 PRO 8 7.480 -2.779 -4.210 71 HD3 PRO 8 HD1 PRO 8 7.610 -4.508 -4.610 72 H GLY 9 HN GLY 9 7.299 -5.291 0.865 73 HA2 GLY 9 HA2 GLY 9 7.889 -2.611 1.885 74 HA3 GLY 9 HA1 GLY 9 6.314 -3.297 2.236 75 H ASP 10 HN ASP 10 9.075 -5.374 2.069 76 HA ASP 10 HA ASP 10 9.023 -5.588 5.006 77 HB2 ASP 10 HB2 ASP 10 9.706 -7.767 3.024 78 HB3 ASP 10 HB1 ASP 10 9.669 -7.936 4.775 79 H ASN 11 HN ASN 11 11.226 -6.845 2.555 80 HA ASN 11 HA ASN 11 13.470 -5.798 4.120 81 HB2 ASN 11 HB2 ASN 11 14.836 -7.394 2.760 82 HB3 ASN 11 HB1 ASN 11 13.594 -8.170 3.734 83 HD21 ASN 11 HD21 ASN 11 11.887 -9.190 2.731 84 HD22 ASN 11 HD22 ASN 11 11.839 -9.484 1.027 85 H ALA 12 HN ALA 12 11.745 -4.382 2.074 86 HA ALA 12 HA ALA 12 13.387 -3.869 -0.192 87 HB1 ALA 12 HB1 ALA 12 10.863 -3.671 -0.031 88 HB2 ALA 12 HB2 ALA 12 11.712 -2.384 -0.881 89 HB3 ALA 12 HB3 ALA 12 11.143 -2.124 0.770 90 H THR 13 HN THR 13 14.218 -1.763 -0.765 91 HA THR 13 HA THR 13 15.869 -0.616 1.220 92 HB THR 13 HB THR 13 16.325 1.112 -0.553 93 HG1 THR 13 HG1 THR 13 15.325 0.908 -2.527 94 HG21 THR 13 HG21 THR 13 16.495 -1.781 -1.385 95 HG22 THR 13 HG22 THR 13 17.661 -0.918 -0.380 96 HG23 THR 13 HG23 THR 13 17.443 -0.458 -2.070 97 HA PRO 14 HA PRO 14 13.391 2.393 3.231 98 HB2 PRO 14 HB2 PRO 14 15.021 4.650 3.008 99 HB3 PRO 14 HB1 PRO 14 15.149 3.415 4.271 100 HG2 PRO 14 HG2 PRO 14 16.730 3.752 1.792 101 HG3 PRO 14 HG1 PRO 14 17.238 3.200 3.407 102 HD2 PRO 14 HD2 PRO 14 16.887 1.454 1.403 103 HD3 PRO 14 HD1 PRO 14 16.453 1.041 3.072 104 H GLU 15 HN GLU 15 14.861 3.467 0.191 105 HA GLU 15 HA GLU 15 13.029 5.556 -0.316 106 HB2 GLU 15 HB2 GLU 15 15.191 5.403 -1.453 107 HB3 GLU 15 HB1 GLU 15 14.676 3.920 -2.249 108 HG2 GLU 15 HG2 GLU 15 12.896 5.175 -3.398 109 HG3 GLU 15 HG1 GLU 15 13.471 6.651 -2.626 110 H LYS 16 HN LYS 16 13.085 2.142 -1.095 111 HA LYS 16 HA LYS 16 10.780 2.204 -2.776 112 HB2 LYS 16 HB2 LYS 16 12.632 0.458 -2.799 113 HB3 LYS 16 HB1 LYS 16 11.914 -0.189 -1.328 114 HG2 LYS 16 HG2 LYS 16 11.124 -1.500 -3.132 115 HG3 LYS 16 HG1 LYS 16 9.780 -0.479 -2.616 116 HD2 LYS 16 HD2 LYS 16 10.208 1.056 -4.445 117 HD3 LYS 16 HD1 LYS 16 11.620 0.117 -4.932 118 HE2 LYS 16 HE2 LYS 16 10.075 -1.833 -5.268 119 HE3 LYS 16 HE1 LYS 16 8.730 -0.722 -5.016 120 HZ1 LYS 16 HZ1 LYS 16 9.147 -0.973 -7.351 121 HZ2 LYS 16 HZ2 LYS 16 10.773 -0.560 -7.159 122 HZ3 LYS 16 HZ3 LYS 16 9.573 0.600 -6.894 123 H LEU 17 HN LEU 17 11.425 1.496 0.615 124 HA LEU 17 HA LEU 17 8.868 0.640 1.344 125 HB2 LEU 17 HB2 LEU 17 11.006 2.045 2.914 126 HB3 LEU 17 HB1 LEU 17 9.521 1.477 3.640 127 HG LEU 17 HG LEU 17 11.654 -0.217 2.342 128 HD11 LEU 17 HD11 LEU 17 12.212 0.644 4.566 129 HD12 LEU 17 HD12 LEU 17 11.969 -1.102 4.581 130 HD13 LEU 17 HD13 LEU 17 10.711 -0.030 5.199 131 HD21 LEU 17 HD21 LEU 17 8.984 -0.969 3.517 132 HD22 LEU 17 HD22 LEU 17 10.273 -2.117 3.156 133 HD23 LEU 17 HD23 LEU 17 9.522 -1.198 1.852 134 H ALA 18 HN ALA 18 10.249 3.875 1.101 135 HA ALA 18 HA ALA 18 8.125 5.319 2.191 136 HB1 ALA 18 HB1 ALA 18 9.003 7.221 0.964 137 HB2 ALA 18 HB2 ALA 18 9.970 6.139 -0.039 138 HB3 ALA 18 HB3 ALA 18 10.312 6.286 1.685 139 H LYS 19 HN LYS 19 8.729 4.260 -1.126 140 HA LYS 19 HA LYS 19 6.381 5.414 -2.218 141 HB2 LYS 19 HB2 LYS 19 8.387 4.708 -3.534 142 HB3 LYS 19 HB1 LYS 19 7.939 3.034 -3.243 143 HG2 LYS 19 HG2 LYS 19 5.866 3.351 -4.460 144 HG3 LYS 19 HG1 LYS 19 6.250 5.056 -4.700 145 HD2 LYS 19 HD2 LYS 19 8.237 4.428 -5.979 146 HD3 LYS 19 HD1 LYS 19 7.858 2.723 -5.735 147 HE2 LYS 19 HE2 LYS 19 7.124 3.405 -7.928 148 HE3 LYS 19 HE1 LYS 19 5.722 3.059 -6.918 149 HZ1 LYS 19 HZ1 LYS 19 6.797 5.753 -7.554 150 HZ2 LYS 19 HZ2 LYS 19 5.476 5.447 -6.543 151 HZ3 LYS 19 HZ3 LYS 19 5.388 5.066 -8.187 152 H TYR 20 HN TYR 20 7.157 2.305 -0.803 153 HA TYR 20 HA TYR 20 4.719 0.992 -1.280 154 HB2 TYR 20 HB2 TYR 20 6.628 -0.261 -0.522 155 HB3 TYR 20 HB1 TYR 20 6.756 0.716 0.937 156 HD1 TYR 20 HD1 TYR 20 4.613 -1.771 -0.792 157 HD2 TYR 20 HD2 TYR 20 5.602 0.099 2.901 158 HE1 TYR 20 HE1 TYR 20 3.220 -3.404 0.398 159 HE2 TYR 20 HE2 TYR 20 4.209 -1.537 4.102 160 HH TYR 20 HH TYR 20 2.323 -3.024 3.656 161 H GLN 21 HN GLN 21 5.799 3.068 1.383 162 HA GLN 21 HA GLN 21 3.487 2.830 2.966 163 HB2 GLN 21 HB2 GLN 21 5.467 5.102 2.764 164 HB3 GLN 21 HB1 GLN 21 4.234 4.966 4.009 165 HG2 GLN 21 HG2 GLN 21 6.516 3.063 3.536 166 HG3 GLN 21 HG1 GLN 21 6.379 4.231 4.847 167 HE21 GLN 21 HE21 GLN 21 6.707 1.350 4.979 168 HE22 GLN 21 HE22 GLN 21 5.353 0.739 5.862 169 H ALA 22 HN ALA 22 4.274 4.890 0.253 170 HA ALA 22 HA ALA 22 2.044 6.621 0.483 171 HB1 ALA 22 HB1 ALA 22 2.573 7.269 -1.813 172 HB2 ALA 22 HB2 ALA 22 3.672 5.895 -1.950 173 HB3 ALA 22 HB3 ALA 22 4.030 7.201 -0.819 174 H ASP 23 HN ASP 23 2.593 3.538 -1.092 175 HA ASP 23 HA ASP 23 0.043 3.508 -2.423 176 HB2 ASP 23 HB2 ASP 23 2.125 2.262 -3.189 177 HB3 ASP 23 HB1 ASP 23 1.831 1.130 -1.868 178 H LEU 24 HN LEU 24 1.413 2.200 0.533 179 HA LEU 24 HA LEU 24 -0.846 0.753 1.412 180 HB2 LEU 24 HB2 LEU 24 1.469 0.557 2.344 181 HB3 LEU 24 HB1 LEU 24 1.277 2.138 3.065 182 HG LEU 24 HG LEU 24 1.005 0.075 4.561 183 HD11 LEU 24 HD11 LEU 24 -0.741 1.155 5.890 184 HD12 LEU 24 HD12 LEU 24 -1.126 2.197 4.520 185 HD13 LEU 24 HD13 LEU 24 0.454 2.309 5.296 186 HD21 LEU 24 HD21 LEU 24 -1.671 0.040 3.180 187 HD22 LEU 24 HD22 LEU 24 -1.263 -0.859 4.639 188 HD23 LEU 24 HD23 LEU 24 -0.446 -1.225 3.121 189 H ALA 25 HN ALA 25 0.122 4.134 1.753 190 HA ALA 25 HA ALA 25 -1.967 5.016 3.397 191 HB1 ALA 25 HB1 ALA 25 -0.591 6.529 1.184 192 HB2 ALA 25 HB2 ALA 25 0.001 6.372 2.837 193 HB3 ALA 25 HB3 ALA 25 -1.505 7.233 2.519 194 H LYS 26 HN LYS 26 -1.737 4.644 -0.095 195 HA LYS 26 HA LYS 26 -4.289 5.597 -0.775 196 HB2 LYS 26 HB2 LYS 26 -2.491 5.165 -2.420 197 HB3 LYS 26 HB1 LYS 26 -2.665 3.441 -2.138 198 HG2 LYS 26 HG2 LYS 26 -5.125 3.807 -2.835 199 HG3 LYS 26 HG1 LYS 26 -4.531 5.321 -3.521 200 HD2 LYS 26 HD2 LYS 26 -4.502 3.674 -5.251 201 HD3 LYS 26 HD1 LYS 26 -2.831 3.989 -4.780 202 HE2 LYS 26 HE2 LYS 26 -3.147 1.617 -5.042 203 HE3 LYS 26 HE1 LYS 26 -2.901 1.978 -3.338 204 HZ1 LYS 26 HZ1 LYS 26 -4.674 0.445 -3.484 205 HZ2 LYS 26 HZ2 LYS 26 -5.448 1.324 -4.699 206 HZ3 LYS 26 HZ3 LYS 26 -5.393 1.938 -3.125 207 H TYR 27 HN TYR 27 -3.120 2.347 0.032 208 HA TYR 27 HA TYR 27 -5.519 0.960 -0.337 209 HB2 TYR 27 HB2 TYR 27 -3.447 -0.257 -0.057 210 HB3 TYR 27 HB1 TYR 27 -3.222 0.414 1.551 211 HD1 TYR 27 HD1 TYR 27 -5.268 -1.924 -0.454 212 HD2 TYR 27 HD2 TYR 27 -4.256 -0.583 3.458 213 HE1 TYR 27 HE1 TYR 27 -6.431 -3.861 0.505 214 HE2 TYR 27 HE2 TYR 27 -5.420 -2.520 4.425 215 HH TYR 27 HH TYR 27 -6.536 -5.158 2.477 216 H GLN 28 HN GLN 28 -4.261 2.658 2.502 217 HA GLN 28 HA GLN 28 -6.334 1.996 4.276 218 HB2 GLN 28 HB2 GLN 28 -4.634 4.499 4.147 219 HB3 GLN 28 HB1 GLN 28 -5.695 4.090 5.488 220 HG2 GLN 28 HG2 GLN 28 -4.362 2.012 5.832 221 HG3 GLN 28 HG1 GLN 28 -3.251 2.575 4.583 222 HE21 GLN 28 HE21 GLN 28 -1.918 4.334 5.012 223 HE22 GLN 28 HE22 GLN 28 -1.646 4.919 6.611 224 H LYS 29 HN LYS 29 -5.992 4.571 1.910 225 HA LYS 29 HA LYS 29 -8.361 5.968 2.509 226 HB2 LYS 29 HB2 LYS 29 -6.549 6.928 1.175 227 HB3 LYS 29 HB1 LYS 29 -6.839 5.746 -0.095 228 HG2 LYS 29 HG2 LYS 29 -9.039 6.697 -0.493 229 HG3 LYS 29 HG1 LYS 29 -8.779 7.867 0.800 230 HD2 LYS 29 HD2 LYS 29 -7.082 7.630 -1.684 231 HD3 LYS 29 HD1 LYS 29 -8.375 8.808 -1.453 232 HE2 LYS 29 HE2 LYS 29 -7.176 9.708 0.497 233 HE3 LYS 29 HE1 LYS 29 -5.871 8.560 0.209 234 HZ1 LYS 29 HZ1 LYS 29 -6.747 10.679 -1.674 235 HZ2 LYS 29 HZ2 LYS 29 -5.476 9.593 -1.930 236 HZ3 LYS 29 HZ3 LYS 29 -5.370 10.741 -0.694 237 H ASP 30 HN ASP 30 -7.652 3.472 0.082 238 HA ASP 30 HA ASP 30 -10.265 3.254 -0.944 239 HB2 ASP 30 HB2 ASP 30 -8.047 1.197 -0.821 240 HB3 ASP 30 HB1 ASP 30 -9.534 1.008 -1.748 241 H LEU 31 HN LEU 31 -8.637 1.719 1.739 242 HA LEU 31 HA LEU 31 -10.597 -0.190 2.403 243 HB2 LEU 31 HB2 LEU 31 -8.248 -0.150 3.242 244 HB3 LEU 31 HB1 LEU 31 -8.655 1.238 4.229 245 HG LEU 31 HG LEU 31 -10.253 -0.144 5.499 246 HD11 LEU 31 HD11 LEU 31 -10.147 -2.596 5.245 247 HD12 LEU 31 HD12 LEU 31 -9.183 -2.380 3.784 248 HD13 LEU 31 HD13 LEU 31 -10.845 -1.791 3.841 249 HD21 LEU 31 HD21 LEU 31 -7.987 0.158 6.300 250 HD22 LEU 31 HD22 LEU 31 -7.441 -1.214 5.334 251 HD23 LEU 31 HD23 LEU 31 -8.556 -1.467 6.678 252 H ALA 32 HN ALA 32 -10.078 3.139 3.480 253 HA ALA 32 HA ALA 32 -12.192 3.257 5.328 254 HB1 ALA 32 HB1 ALA 32 -10.372 4.889 5.247 255 HB2 ALA 32 HB2 ALA 32 -11.952 5.669 5.170 256 HB3 ALA 32 HB3 ALA 32 -10.986 5.485 3.706 257 H ASP 33 HN ASP 33 -11.997 4.015 1.889 258 HA ASP 33 HA ASP 33 -14.616 4.935 1.522 259 HB2 ASP 33 HB2 ASP 33 -13.149 5.278 -0.294 260 HB3 ASP 33 HB1 ASP 33 -12.657 3.590 -0.327 261 H TYR 34 HN TYR 34 -13.280 1.681 1.500 262 HA TYR 34 HA TYR 34 -15.588 0.322 0.645 263 HB2 TYR 34 HB2 TYR 34 -13.314 -0.670 0.719 264 HB3 TYR 34 HB1 TYR 34 -13.400 -0.682 2.478 265 HD1 TYR 34 HD1 TYR 34 -14.746 -2.178 -0.601 266 HD2 TYR 34 HD2 TYR 34 -14.667 -2.332 3.644 267 HE1 TYR 34 HE1 TYR 34 -15.797 -4.393 -0.665 268 HE2 TYR 34 HE2 TYR 34 -15.724 -4.544 3.591 269 HH TYR 34 HH TYR 34 -17.150 -5.873 2.038 270 HN1 NH2 35 HN1 NH2 35 -14.304 0.773 3.921 271 HN2 NH2 35 HN2 NH2 35 -15.818 0.597 4.735 Start of MODEL 14 1 H1 ACE 0 HA1 ACE 0 -13.556 -0.992 -3.490 2 H2 ACE 0 HA2 ACE 0 -15.114 -1.792 -3.293 3 H3 ACE 0 HA3 ACE 0 -14.828 -0.821 -4.736 4 HA PRO 1 HA PRO 1 -12.768 -3.166 -2.128 5 HB2 PRO 1 HB2 PRO 1 -11.528 -5.659 -2.448 6 HB3 PRO 1 HB1 PRO 1 -13.001 -5.354 -1.510 7 HG2 PRO 1 HG2 PRO 1 -12.706 -6.413 -4.263 8 HG3 PRO 1 HG1 PRO 1 -13.883 -6.837 -3.004 9 HD2 PRO 1 HD2 PRO 1 -14.574 -5.279 -5.076 10 HD3 PRO 1 HD1 PRO 1 -15.222 -4.989 -3.448 11 HA PRO 2 HA PRO 2 -9.171 -1.677 -4.307 12 HB2 PRO 2 HB2 PRO 2 -7.692 -1.048 -2.082 13 HB3 PRO 2 HB1 PRO 2 -8.993 -0.023 -2.723 14 HG2 PRO 2 HG2 PRO 2 -9.046 -1.940 -0.449 15 HG3 PRO 2 HG1 PRO 2 -9.786 -0.333 -0.591 16 HD2 PRO 2 HD2 PRO 2 -11.220 -2.605 -0.885 17 HD3 PRO 2 HD1 PRO 2 -11.594 -1.123 -1.788 18 H THR 3 HN THR 3 -7.069 -2.343 -4.764 19 HA THR 3 HA THR 3 -6.476 -5.069 -3.961 20 HB THR 3 HB THR 3 -5.037 -3.311 -5.950 21 HG1 THR 3 HG1 THR 3 -7.291 -3.781 -6.453 22 HG21 THR 3 HG21 THR 3 -3.694 -5.188 -5.142 23 HG22 THR 3 HG22 THR 3 -4.167 -5.427 -6.825 24 HG23 THR 3 HG23 THR 3 -5.003 -6.301 -5.541 25 H LYS 4 HN LYS 4 -4.928 -5.642 -2.577 26 HA LYS 4 HA LYS 4 -3.442 -3.683 -1.133 27 HB2 LYS 4 HB2 LYS 4 -3.166 -6.697 -1.222 28 HB3 LYS 4 HB1 LYS 4 -2.330 -5.648 -0.079 29 HG2 LYS 4 HG2 LYS 4 -4.580 -4.879 0.705 30 HG3 LYS 4 HG1 LYS 4 -5.285 -6.146 -0.297 31 HD2 LYS 4 HD2 LYS 4 -3.267 -6.603 1.894 32 HD3 LYS 4 HD1 LYS 4 -5.009 -6.784 2.086 33 HE2 LYS 4 HE2 LYS 4 -5.013 -8.530 0.367 34 HE3 LYS 4 HE1 LYS 4 -3.268 -8.351 0.184 35 HZ1 LYS 4 HZ1 LYS 4 -4.634 -9.158 2.697 36 HZ2 LYS 4 HZ2 LYS 4 -2.965 -9.076 2.445 37 HZ3 LYS 4 HZ3 LYS 4 -3.884 -10.225 1.620 38 HA PRO 5 HA PRO 5 -0.246 -3.077 -4.138 39 HB2 PRO 5 HB2 PRO 5 1.726 -2.304 -2.321 40 HB3 PRO 5 HB1 PRO 5 0.541 -1.222 -3.081 41 HG2 PRO 5 HG2 PRO 5 0.525 -2.440 -0.374 42 HG3 PRO 5 HG1 PRO 5 -0.047 -0.843 -0.913 43 HD2 PRO 5 HD2 PRO 5 -1.759 -2.850 -0.371 44 HD3 PRO 5 HD1 PRO 5 -2.072 -1.670 -1.671 45 H THR 6 HN THR 6 1.042 -4.502 -5.062 46 HA THR 6 HA THR 6 1.937 -6.858 -3.715 47 HB THR 6 HB THR 6 2.884 -5.901 -6.407 48 HG1 THR 6 HG1 THR 6 0.413 -7.139 -5.712 49 HG21 THR 6 HG21 THR 6 2.401 -8.645 -5.246 50 HG22 THR 6 HG22 THR 6 3.971 -7.899 -5.551 51 HG23 THR 6 HG23 THR 6 2.915 -8.318 -6.901 52 H LYS 7 HN LYS 7 3.091 -3.736 -3.997 53 HA LYS 7 HA LYS 7 5.852 -3.956 -4.121 54 HB2 LYS 7 HB2 LYS 7 4.200 -2.009 -2.509 55 HB3 LYS 7 HB1 LYS 7 5.887 -1.790 -2.944 56 HG2 LYS 7 HG2 LYS 7 5.312 -1.630 -5.274 57 HG3 LYS 7 HG1 LYS 7 3.625 -2.020 -4.920 58 HD2 LYS 7 HD2 LYS 7 3.494 0.038 -3.532 59 HD3 LYS 7 HD1 LYS 7 5.139 0.440 -4.028 60 HE2 LYS 7 HE2 LYS 7 3.542 1.662 -5.376 61 HE3 LYS 7 HE1 LYS 7 4.401 0.490 -6.373 62 HZ1 LYS 7 HZ1 LYS 7 1.654 0.181 -5.267 63 HZ2 LYS 7 HZ2 LYS 7 2.479 -0.997 -6.164 64 HZ3 LYS 7 HZ3 LYS 7 2.060 0.471 -6.888 65 HA PRO 8 HA PRO 8 6.982 -6.085 -0.418 66 HB2 PRO 8 HB2 PRO 8 9.487 -5.016 -0.062 67 HB3 PRO 8 HB1 PRO 8 9.112 -6.287 -1.241 68 HG2 PRO 8 HG2 PRO 8 9.427 -3.363 -1.659 69 HG3 PRO 8 HG1 PRO 8 9.980 -4.713 -2.671 70 HD2 PRO 8 HD2 PRO 8 7.775 -3.273 -3.280 71 HD3 PRO 8 HD1 PRO 8 7.900 -5.011 -3.640 72 H GLY 9 HN GLY 9 6.850 -5.794 1.735 73 HA2 GLY 9 HA2 GLY 9 6.697 -3.008 2.690 74 HA3 GLY 9 HA1 GLY 9 5.684 -4.304 3.303 75 H ASP 10 HN ASP 10 8.311 -5.951 2.989 76 HA ASP 10 HA ASP 10 9.701 -4.954 5.373 77 HB2 ASP 10 HB2 ASP 10 8.805 -7.805 4.903 78 HB3 ASP 10 HB1 ASP 10 9.938 -7.323 6.156 79 H ASN 11 HN ASN 11 11.916 -5.659 5.523 80 HA ASN 11 HA ASN 11 13.998 -6.063 4.702 81 HB2 ASN 11 HB2 ASN 11 12.426 -8.031 3.049 82 HB3 ASN 11 HB1 ASN 11 14.180 -7.906 2.957 83 HD21 ASN 11 HD21 ASN 11 12.518 -10.131 3.831 84 HD22 ASN 11 HD22 ASN 11 13.015 -10.490 5.448 85 H ALA 12 HN ALA 12 12.176 -4.066 3.384 86 HA ALA 12 HA ALA 12 13.331 -3.990 0.698 87 HB1 ALA 12 HB1 ALA 12 11.005 -2.436 1.814 88 HB2 ALA 12 HB2 ALA 12 10.882 -3.917 0.864 89 HB3 ALA 12 HB3 ALA 12 11.547 -2.456 0.136 90 H THR 13 HN THR 13 14.058 -1.953 -0.133 91 HA THR 13 HA THR 13 15.777 -0.562 1.651 92 HB THR 13 HB THR 13 16.200 0.891 -0.352 93 HG1 THR 13 HG1 THR 13 14.896 -0.828 -2.056 94 HG21 THR 13 HG21 THR 13 17.287 -0.877 -1.651 95 HG22 THR 13 HG22 THR 13 16.336 -2.089 -0.788 96 HG23 THR 13 HG23 THR 13 17.521 -1.114 0.081 97 HA PRO 14 HA PRO 14 13.332 2.764 3.183 98 HB2 PRO 14 HB2 PRO 14 15.016 4.918 2.613 99 HB3 PRO 14 HB1 PRO 14 15.119 3.897 4.057 100 HG2 PRO 14 HG2 PRO 14 16.705 3.802 1.560 101 HG3 PRO 14 HG1 PRO 14 17.202 3.498 3.244 102 HD2 PRO 14 HD2 PRO 14 16.805 1.471 1.531 103 HD3 PRO 14 HD1 PRO 14 16.376 1.332 3.246 104 H GLU 15 HN GLU 15 14.838 3.266 0.018 105 HA GLU 15 HA GLU 15 13.093 5.291 -0.875 106 HB2 GLU 15 HB2 GLU 15 15.245 4.801 -1.962 107 HB3 GLU 15 HB1 GLU 15 14.624 3.241 -2.488 108 HG2 GLU 15 HG2 GLU 15 12.880 4.430 -3.797 109 HG3 GLU 15 HG1 GLU 15 13.641 5.954 -3.345 110 H LYS 16 HN LYS 16 13.031 1.780 -1.146 111 HA LYS 16 HA LYS 16 10.710 1.660 -2.781 112 HB2 LYS 16 HB2 LYS 16 12.448 -0.144 -2.596 113 HB3 LYS 16 HB1 LYS 16 11.846 -0.487 -0.982 114 HG2 LYS 16 HG2 LYS 16 10.891 -2.089 -2.434 115 HG3 LYS 16 HG1 LYS 16 9.609 -0.953 -2.014 116 HD2 LYS 16 HD2 LYS 16 9.479 -1.424 -4.369 117 HD3 LYS 16 HD1 LYS 16 10.041 0.234 -4.159 118 HE2 LYS 16 HE2 LYS 16 12.359 -0.538 -4.497 119 HE3 LYS 16 HE1 LYS 16 11.758 -2.172 -4.764 120 HZ1 LYS 16 HZ1 LYS 16 11.121 0.203 -6.427 121 HZ2 LYS 16 HZ2 LYS 16 10.533 -1.360 -6.683 122 HZ3 LYS 16 HZ3 LYS 16 12.183 -1.043 -6.846 123 H LEU 17 HN LEU 17 11.314 1.278 0.682 124 HA LEU 17 HA LEU 17 8.709 0.643 1.459 125 HB2 LEU 17 HB2 LEU 17 10.966 1.980 2.915 126 HB3 LEU 17 HB1 LEU 17 9.439 1.630 3.692 127 HG LEU 17 HG LEU 17 11.306 -0.410 2.486 128 HD11 LEU 17 HD11 LEU 17 12.201 0.588 4.514 129 HD12 LEU 17 HD12 LEU 17 11.703 -1.080 4.803 130 HD13 LEU 17 HD13 LEU 17 10.691 0.252 5.362 131 HD21 LEU 17 HD21 LEU 17 8.703 -0.712 3.978 132 HD22 LEU 17 HD22 LEU 17 9.809 -2.035 3.610 133 HD23 LEU 17 HD23 LEU 17 9.025 -1.154 2.301 134 H ALA 18 HN ALA 18 10.273 3.759 0.957 135 HA ALA 18 HA ALA 18 8.262 5.366 2.059 136 HB1 ALA 18 HB1 ALA 18 9.249 7.186 0.799 137 HB2 ALA 18 HB2 ALA 18 10.138 6.032 -0.197 138 HB3 ALA 18 HB3 ALA 18 10.505 6.182 1.521 139 H LYS 19 HN LYS 19 8.702 4.091 -1.211 140 HA LYS 19 HA LYS 19 6.386 5.405 -2.249 141 HB2 LYS 19 HB2 LYS 19 8.321 4.616 -3.637 142 HB3 LYS 19 HB1 LYS 19 7.776 2.968 -3.365 143 HG2 LYS 19 HG2 LYS 19 5.717 3.397 -4.525 144 HG3 LYS 19 HG1 LYS 19 6.109 5.111 -4.668 145 HD2 LYS 19 HD2 LYS 19 6.559 4.048 -6.772 146 HD3 LYS 19 HD1 LYS 19 8.097 4.481 -6.025 147 HE2 LYS 19 HE2 LYS 19 8.296 2.152 -5.201 148 HE3 LYS 19 HE1 LYS 19 6.817 1.751 -6.069 149 HZ1 LYS 19 HZ1 LYS 19 7.940 2.440 -8.129 150 HZ2 LYS 19 HZ2 LYS 19 8.702 1.134 -7.379 151 HZ3 LYS 19 HZ3 LYS 19 9.371 2.682 -7.259 152 H TYR 20 HN TYR 20 7.066 2.282 -0.811 153 HA TYR 20 HA TYR 20 4.580 1.060 -1.258 154 HB2 TYR 20 HB2 TYR 20 6.453 -0.234 -0.426 155 HB3 TYR 20 HB1 TYR 20 6.541 0.755 1.028 156 HD1 TYR 20 HD1 TYR 20 4.199 -1.529 -0.784 157 HD2 TYR 20 HD2 TYR 20 5.482 0.024 2.959 158 HE1 TYR 20 HE1 TYR 20 2.701 -3.097 0.376 159 HE2 TYR 20 HE2 TYR 20 3.990 -1.537 4.129 160 HH TYR 20 HH TYR 20 2.489 -4.162 2.577 161 H GLN 21 HN GLN 21 5.742 3.119 1.381 162 HA GLN 21 HA GLN 21 3.391 3.054 2.928 163 HB2 GLN 21 HB2 GLN 21 5.524 5.184 2.715 164 HB3 GLN 21 HB1 GLN 21 4.272 5.148 3.948 165 HG2 GLN 21 HG2 GLN 21 5.137 3.088 4.839 166 HG3 GLN 21 HG1 GLN 21 6.320 2.985 3.533 167 HE21 GLN 21 HE21 GLN 21 8.081 2.996 4.911 168 HE22 GLN 21 HE22 GLN 21 8.571 4.401 5.788 169 H ALA 22 HN ALA 22 4.366 5.031 0.208 170 HA ALA 22 HA ALA 22 2.296 6.945 0.413 171 HB1 ALA 22 HB1 ALA 22 3.895 6.078 -1.992 172 HB2 ALA 22 HB2 ALA 22 4.329 7.360 -0.862 173 HB3 ALA 22 HB3 ALA 22 2.905 7.535 -1.888 174 H ASP 23 HN ASP 23 2.633 3.940 -1.413 175 HA ASP 23 HA ASP 23 0.062 4.170 -2.668 176 HB2 ASP 23 HB2 ASP 23 1.997 2.909 -3.648 177 HB3 ASP 23 HB1 ASP 23 1.813 1.709 -2.367 178 H LEU 24 HN LEU 24 1.378 2.494 0.130 179 HA LEU 24 HA LEU 24 -0.931 1.039 0.832 180 HB2 LEU 24 HB2 LEU 24 1.480 0.802 1.691 181 HB3 LEU 24 HB1 LEU 24 1.108 2.135 2.761 182 HG LEU 24 HG LEU 24 0.964 -0.232 3.710 183 HD11 LEU 24 HD11 LEU 24 -0.965 0.326 5.101 184 HD12 LEU 24 HD12 LEU 24 -1.400 1.611 3.975 185 HD13 LEU 24 HD13 LEU 24 0.107 1.709 4.883 186 HD21 LEU 24 HD21 LEU 24 -1.062 -1.458 3.334 187 HD22 LEU 24 HD22 LEU 24 -0.285 -1.159 1.777 188 HD23 LEU 24 HD23 LEU 24 -1.678 -0.196 2.270 189 H ALA 25 HN ALA 25 0.140 4.327 1.523 190 HA ALA 25 HA ALA 25 -1.810 5.055 3.389 191 HB1 ALA 25 HB1 ALA 25 -1.328 7.339 2.781 192 HB2 ALA 25 HB2 ALA 25 -0.587 6.812 1.269 193 HB3 ALA 25 HB3 ALA 25 0.171 6.412 2.811 194 H LYS 26 HN LYS 26 -1.841 5.196 -0.149 195 HA LYS 26 HA LYS 26 -4.435 6.225 -0.462 196 HB2 LYS 26 HB2 LYS 26 -2.860 6.091 -2.333 197 HB3 LYS 26 HB1 LYS 26 -2.895 4.338 -2.262 198 HG2 LYS 26 HG2 LYS 26 -5.323 4.420 -2.782 199 HG3 LYS 26 HG1 LYS 26 -5.170 6.162 -3.003 200 HD2 LYS 26 HD2 LYS 26 -3.596 5.823 -4.813 201 HD3 LYS 26 HD1 LYS 26 -3.639 4.078 -4.553 202 HE2 LYS 26 HE2 LYS 26 -5.988 5.789 -5.367 203 HE3 LYS 26 HE1 LYS 26 -5.042 4.771 -6.451 204 HZ1 LYS 26 HZ1 LYS 26 -7.062 3.656 -5.786 205 HZ2 LYS 26 HZ2 LYS 26 -6.675 3.827 -4.147 206 HZ3 LYS 26 HZ3 LYS 26 -5.728 2.838 -5.147 207 H TYR 27 HN TYR 27 -3.229 2.920 -0.156 208 HA TYR 27 HA TYR 27 -5.651 1.590 -0.618 209 HB2 TYR 27 HB2 TYR 27 -3.524 0.390 -0.641 210 HB3 TYR 27 HB1 TYR 27 -3.288 0.739 1.066 211 HD1 TYR 27 HD1 TYR 27 -5.412 -1.126 -1.325 212 HD2 TYR 27 HD2 TYR 27 -4.242 -0.648 2.740 213 HE1 TYR 27 HE1 TYR 27 -6.603 -3.193 -0.745 214 HE2 TYR 27 HE2 TYR 27 -5.431 -2.718 3.327 215 HH TYR 27 HH TYR 27 -7.224 -4.111 2.497 216 H GLN 28 HN GLN 28 -4.282 2.991 2.303 217 HA GLN 28 HA GLN 28 -6.066 1.925 4.171 218 HB2 GLN 28 HB2 GLN 28 -4.714 4.634 4.153 219 HB3 GLN 28 HB1 GLN 28 -5.553 3.954 5.538 220 HG2 GLN 28 HG2 GLN 28 -3.938 2.104 5.601 221 HG3 GLN 28 HG1 GLN 28 -3.088 2.814 4.224 222 HE21 GLN 28 HE21 GLN 28 -1.183 3.139 5.368 223 HE22 GLN 28 HE22 GLN 28 -1.027 4.341 6.598 224 H LYS 29 HN LYS 29 -6.268 4.901 2.251 225 HA LYS 29 HA LYS 29 -8.735 5.759 3.326 226 HB2 LYS 29 HB2 LYS 29 -7.133 7.252 2.153 227 HB3 LYS 29 HB1 LYS 29 -7.546 6.457 0.636 228 HG2 LYS 29 HG2 LYS 29 -9.744 7.306 0.674 229 HG3 LYS 29 HG1 LYS 29 -9.603 7.811 2.357 230 HD2 LYS 29 HD2 LYS 29 -9.450 9.748 0.925 231 HD3 LYS 29 HD1 LYS 29 -7.885 9.456 1.682 232 HE2 LYS 29 HE2 LYS 29 -7.517 10.007 -0.616 233 HE3 LYS 29 HE1 LYS 29 -7.169 8.294 -0.401 234 HZ1 LYS 29 HZ1 LYS 29 -8.446 8.693 -2.405 235 HZ2 LYS 29 HZ2 LYS 29 -9.681 9.419 -1.512 236 HZ3 LYS 29 HZ3 LYS 29 -9.348 7.777 -1.307 237 H ASP 30 HN ASP 30 -7.919 3.983 0.357 238 HA ASP 30 HA ASP 30 -10.555 3.685 -0.585 239 HB2 ASP 30 HB2 ASP 30 -8.056 2.051 -1.014 240 HB3 ASP 30 HB1 ASP 30 -9.598 1.596 -1.735 241 H LEU 31 HN LEU 31 -8.603 1.741 1.597 242 HA LEU 31 HA LEU 31 -10.393 -0.402 1.956 243 HB2 LEU 31 HB2 LEU 31 -7.989 -0.372 2.642 244 HB3 LEU 31 HB1 LEU 31 -8.408 0.735 3.932 245 HG LEU 31 HG LEU 31 -9.864 -1.019 4.915 246 HD11 LEU 31 HD11 LEU 31 -8.647 -2.738 2.756 247 HD12 LEU 31 HD12 LEU 31 -10.355 -2.345 2.959 248 HD13 LEU 31 HD13 LEU 31 -9.533 -3.345 4.154 249 HD21 LEU 31 HD21 LEU 31 -7.995 -2.381 5.757 250 HD22 LEU 31 HD22 LEU 31 -7.623 -0.657 5.737 251 HD23 LEU 31 HD23 LEU 31 -6.966 -1.716 4.490 252 H ALA 32 HN ALA 32 -9.988 2.664 3.646 253 HA ALA 32 HA ALA 32 -11.874 2.255 5.679 254 HB1 ALA 32 HB1 ALA 32 -11.041 4.844 4.387 255 HB2 ALA 32 HB2 ALA 32 -10.202 4.045 5.717 256 HB3 ALA 32 HB3 ALA 32 -11.835 4.671 5.952 257 H ASP 33 HN ASP 33 -12.143 3.708 2.473 258 HA ASP 33 HA ASP 33 -14.860 4.445 2.720 259 HB2 ASP 33 HB2 ASP 33 -13.255 5.392 1.044 260 HB3 ASP 33 HB1 ASP 33 -13.355 3.872 0.161 261 H TYR 34 HN TYR 34 -13.257 1.506 1.812 262 HA TYR 34 HA TYR 34 -15.556 0.227 0.675 263 HB2 TYR 34 HB2 TYR 34 -13.288 -0.438 0.026 264 HB3 TYR 34 HB1 TYR 34 -12.946 -0.926 1.680 265 HD1 TYR 34 HD1 TYR 34 -15.321 -1.644 -1.105 266 HD2 TYR 34 HD2 TYR 34 -13.215 -3.148 2.267 267 HE1 TYR 34 HE1 TYR 34 -16.124 -3.905 -1.621 268 HE2 TYR 34 HE2 TYR 34 -14.015 -5.411 1.764 269 HH TYR 34 HH TYR 34 -15.648 -6.182 -1.196 270 HN1 NH2 35 HN1 NH2 35 -14.079 0.410 3.831 271 HN2 NH2 35 HN2 NH2 35 -15.282 -0.502 4.673 Start of MODEL 15 1 H1 ACE 0 HA1 ACE 0 -14.944 -2.305 -3.962 2 H2 ACE 0 HA2 ACE 0 -14.572 -1.395 -5.424 3 H3 ACE 0 HA3 ACE 0 -13.466 -1.298 -4.053 4 HA PRO 1 HA PRO 1 -12.839 -3.351 -2.388 5 HB2 PRO 1 HB2 PRO 1 -11.645 -6.045 -2.633 6 HB3 PRO 1 HB1 PRO 1 -12.760 -5.421 -1.406 7 HG2 PRO 1 HG2 PRO 1 -13.533 -7.197 -3.240 8 HG3 PRO 1 HG1 PRO 1 -14.620 -5.943 -2.615 9 HD2 PRO 1 HD2 PRO 1 -13.185 -6.058 -5.233 10 HD3 PRO 1 HD1 PRO 1 -14.807 -5.437 -4.859 11 HA PRO 2 HA PRO 2 -8.841 -2.057 -3.870 12 HB2 PRO 2 HB2 PRO 2 -7.812 -1.270 -1.448 13 HB3 PRO 2 HB1 PRO 2 -8.924 -0.280 -2.418 14 HG2 PRO 2 HG2 PRO 2 -9.496 -2.001 -0.062 15 HG3 PRO 2 HG1 PRO 2 -10.144 -0.402 -0.481 16 HD2 PRO 2 HD2 PRO 2 -11.560 -2.663 -0.879 17 HD3 PRO 2 HD1 PRO 2 -11.689 -1.265 -1.964 18 H THR 3 HN THR 3 -6.895 -3.007 -4.099 19 HA THR 3 HA THR 3 -6.484 -5.520 -2.680 20 HB THR 3 HB THR 3 -4.900 -4.447 -5.009 21 HG1 THR 3 HG1 THR 3 -6.847 -4.589 -5.929 22 HG21 THR 3 HG21 THR 3 -4.407 -6.801 -5.412 23 HG22 THR 3 HG22 THR 3 -5.405 -7.259 -4.033 24 HG23 THR 3 HG23 THR 3 -3.922 -6.339 -3.780 25 H LYS 4 HN LYS 4 -4.841 -5.861 -1.286 26 HA LYS 4 HA LYS 4 -3.342 -3.751 -0.210 27 HB2 LYS 4 HB2 LYS 4 -2.882 -6.739 -0.125 28 HB3 LYS 4 HB1 LYS 4 -1.946 -5.580 0.819 29 HG2 LYS 4 HG2 LYS 4 -4.022 -4.838 1.912 30 HG3 LYS 4 HG1 LYS 4 -4.912 -6.064 1.010 31 HD2 LYS 4 HD2 LYS 4 -3.604 -7.817 2.074 32 HD3 LYS 4 HD1 LYS 4 -2.651 -6.600 2.927 33 HE2 LYS 4 HE2 LYS 4 -4.672 -5.828 4.076 34 HE3 LYS 4 HE1 LYS 4 -5.619 -7.050 3.230 35 HZ1 LYS 4 HZ1 LYS 4 -4.256 -8.756 4.305 36 HZ2 LYS 4 HZ2 LYS 4 -5.074 -7.801 5.433 37 HZ3 LYS 4 HZ3 LYS 4 -3.423 -7.559 5.163 38 HA PRO 5 HA PRO 5 -0.233 -2.957 -3.132 39 HB2 PRO 5 HB2 PRO 5 1.802 -2.922 -0.982 40 HB3 PRO 5 HB1 PRO 5 1.316 -1.632 -2.102 41 HG2 PRO 5 HG2 PRO 5 0.637 -1.542 0.456 42 HG3 PRO 5 HG1 PRO 5 -0.471 -0.989 -0.824 43 HD2 PRO 5 HD2 PRO 5 -0.518 -3.547 0.736 44 HD3 PRO 5 HD1 PRO 5 -1.871 -2.515 0.212 45 H THR 6 HN THR 6 0.699 -4.269 -4.498 46 HA THR 6 HA THR 6 1.680 -6.859 -3.748 47 HB THR 6 HB THR 6 2.006 -5.506 -6.421 48 HG1 THR 6 HG1 THR 6 -0.123 -7.028 -6.506 49 HG21 THR 6 HG21 THR 6 3.192 -7.625 -6.139 50 HG22 THR 6 HG22 THR 6 1.856 -7.802 -7.276 51 HG23 THR 6 HG23 THR 6 1.694 -8.401 -5.625 52 H LYS 7 HN LYS 7 2.919 -3.754 -3.907 53 HA LYS 7 HA LYS 7 5.603 -4.160 -4.632 54 HB2 LYS 7 HB2 LYS 7 4.425 -2.108 -2.750 55 HB3 LYS 7 HB1 LYS 7 5.998 -2.005 -3.521 56 HG2 LYS 7 HG2 LYS 7 4.988 -1.767 -5.684 57 HG3 LYS 7 HG1 LYS 7 3.379 -2.071 -5.012 58 HD2 LYS 7 HD2 LYS 7 3.613 -0.035 -3.622 59 HD3 LYS 7 HD1 LYS 7 5.175 0.279 -4.380 60 HE2 LYS 7 HE2 LYS 7 3.420 1.625 -5.402 61 HE3 LYS 7 HE1 LYS 7 4.082 0.473 -6.558 62 HZ1 LYS 7 HZ1 LYS 7 2.173 -0.947 -6.209 63 HZ2 LYS 7 HZ2 LYS 7 1.661 0.599 -6.660 64 HZ3 LYS 7 HZ3 LYS 7 1.548 0.112 -5.042 65 HA PRO 8 HA PRO 8 7.275 -6.116 -0.991 66 HB2 PRO 8 HB2 PRO 8 9.818 -5.123 -1.075 67 HB3 PRO 8 HB1 PRO 8 9.247 -6.424 -2.136 68 HG2 PRO 8 HG2 PRO 8 9.588 -3.532 -2.708 69 HG3 PRO 8 HG1 PRO 8 9.935 -4.936 -3.738 70 HD2 PRO 8 HD2 PRO 8 7.699 -3.413 -4.034 71 HD3 PRO 8 HD1 PRO 8 7.743 -5.149 -4.414 72 H GLY 9 HN GLY 9 7.318 -5.620 1.133 73 HA2 GLY 9 HA2 GLY 9 7.867 -2.844 1.914 74 HA3 GLY 9 HA1 GLY 9 6.327 -3.556 2.361 75 H ASP 10 HN ASP 10 8.991 -5.687 2.316 76 HA ASP 10 HA ASP 10 9.044 -5.632 5.257 77 HB2 ASP 10 HB2 ASP 10 9.675 -7.892 3.351 78 HB3 ASP 10 HB1 ASP 10 9.912 -7.972 5.091 79 H ASN 11 HN ASN 11 11.279 -6.815 2.773 80 HA ASN 11 HA ASN 11 13.475 -5.536 4.252 81 HB2 ASN 11 HB2 ASN 11 13.579 -7.775 2.215 82 HB3 ASN 11 HB1 ASN 11 14.964 -7.107 3.069 83 HD21 ASN 11 HD21 ASN 11 12.187 -9.149 3.277 84 HD22 ASN 11 HD22 ASN 11 12.540 -9.824 4.827 85 H ALA 12 HN ALA 12 11.617 -4.324 2.259 86 HA ALA 12 HA ALA 12 13.092 -3.815 -0.117 87 HB1 ALA 12 HB1 ALA 12 10.642 -3.642 -0.002 88 HB2 ALA 12 HB2 ALA 12 11.392 -2.160 -0.597 89 HB3 ALA 12 HB3 ALA 12 10.806 -2.247 1.066 90 H THR 13 HN THR 13 13.905 -1.717 -0.770 91 HA THR 13 HA THR 13 15.677 -0.606 1.133 92 HB THR 13 HB THR 13 16.205 1.044 -0.623 93 HG1 THR 13 HG1 THR 13 14.989 0.319 -2.728 94 HG21 THR 13 HG21 THR 13 17.243 -1.176 -0.642 95 HG22 THR 13 HG22 THR 13 17.047 -0.530 -2.270 96 HG23 THR 13 HG23 THR 13 15.941 -1.767 -1.671 97 HA PRO 14 HA PRO 14 13.245 2.445 3.189 98 HB2 PRO 14 HB2 PRO 14 15.077 4.541 3.207 99 HB3 PRO 14 HB1 PRO 14 15.054 3.212 4.378 100 HG2 PRO 14 HG2 PRO 14 16.745 3.578 1.971 101 HG3 PRO 14 HG1 PRO 14 17.160 2.909 3.568 102 HD2 PRO 14 HD2 PRO 14 16.749 1.300 1.466 103 HD3 PRO 14 HD1 PRO 14 16.232 0.836 3.099 104 H GLU 15 HN GLU 15 14.910 3.258 0.236 105 HA GLU 15 HA GLU 15 13.449 5.570 -0.449 106 HB2 GLU 15 HB2 GLU 15 15.582 5.019 -1.477 107 HB3 GLU 15 HB1 GLU 15 14.900 3.552 -2.162 108 HG2 GLU 15 HG2 GLU 15 13.400 4.894 -3.553 109 HG3 GLU 15 HG1 GLU 15 14.081 6.364 -2.854 110 H LYS 16 HN LYS 16 13.056 2.143 -1.244 111 HA LYS 16 HA LYS 16 10.752 2.586 -2.885 112 HB2 LYS 16 HB2 LYS 16 12.357 0.709 -3.224 113 HB3 LYS 16 HB1 LYS 16 11.804 0.008 -1.710 114 HG2 LYS 16 HG2 LYS 16 9.578 -0.283 -2.627 115 HG3 LYS 16 HG1 LYS 16 10.080 0.488 -4.132 116 HD2 LYS 16 HD2 LYS 16 11.246 -2.057 -3.005 117 HD3 LYS 16 HD1 LYS 16 10.044 -1.974 -4.293 118 HE2 LYS 16 HE2 LYS 16 12.820 -0.792 -4.397 119 HE3 LYS 16 HE1 LYS 16 12.319 -2.296 -5.164 120 HZ1 LYS 16 HZ1 LYS 16 10.784 -1.067 -6.537 121 HZ2 LYS 16 HZ2 LYS 16 12.340 -0.437 -6.717 122 HZ3 LYS 16 HZ3 LYS 16 11.202 0.385 -5.777 123 H LEU 17 HN LEU 17 11.368 1.690 0.441 124 HA LEU 17 HA LEU 17 8.809 0.858 1.164 125 HB2 LEU 17 HB2 LEU 17 10.984 2.188 2.743 126 HB3 LEU 17 HB1 LEU 17 9.490 1.652 3.476 127 HG LEU 17 HG LEU 17 11.475 -0.123 2.057 128 HD11 LEU 17 HD11 LEU 17 11.980 -0.978 4.277 129 HD12 LEU 17 HD12 LEU 17 10.863 0.186 4.990 130 HD13 LEU 17 HD13 LEU 17 12.321 0.748 4.173 131 HD21 LEU 17 HD21 LEU 17 10.109 -1.941 3.056 132 HD22 LEU 17 HD22 LEU 17 9.263 -1.010 1.822 133 HD23 LEU 17 HD23 LEU 17 8.918 -0.729 3.529 134 H ALA 18 HN ALA 18 10.135 4.072 0.760 135 HA ALA 18 HA ALA 18 8.055 5.522 1.961 136 HB1 ALA 18 HB1 ALA 18 9.794 6.301 -0.370 137 HB2 ALA 18 HB2 ALA 18 10.194 6.518 1.334 138 HB3 ALA 18 HB3 ALA 18 8.841 7.400 0.626 139 H LYS 19 HN LYS 19 8.547 4.385 -1.344 140 HA LYS 19 HA LYS 19 6.135 5.370 -2.425 141 HB2 LYS 19 HB2 LYS 19 8.078 4.578 -3.765 142 HB3 LYS 19 HB1 LYS 19 7.722 2.933 -3.265 143 HG2 LYS 19 HG2 LYS 19 5.473 3.193 -4.342 144 HG3 LYS 19 HG1 LYS 19 6.045 4.726 -5.000 145 HD2 LYS 19 HD2 LYS 19 7.268 2.010 -5.488 146 HD3 LYS 19 HD1 LYS 19 6.291 2.928 -6.632 147 HE2 LYS 19 HE2 LYS 19 8.948 3.795 -5.499 148 HE3 LYS 19 HE1 LYS 19 8.695 3.109 -7.101 149 HZ1 LYS 19 HZ1 LYS 19 8.843 5.524 -7.154 150 HZ2 LYS 19 HZ2 LYS 19 7.511 5.647 -6.122 151 HZ3 LYS 19 HZ3 LYS 19 7.322 4.997 -7.670 152 H TYR 20 HN TYR 20 7.038 2.378 -0.837 153 HA TYR 20 HA TYR 20 4.620 0.988 -1.168 154 HB2 TYR 20 HB2 TYR 20 6.731 -0.069 -0.438 155 HB3 TYR 20 HB1 TYR 20 6.617 0.791 1.095 156 HD1 TYR 20 HD1 TYR 20 4.932 -1.736 -1.015 157 HD2 TYR 20 HD2 TYR 20 5.358 -0.106 2.888 158 HE1 TYR 20 HE1 TYR 20 3.612 -3.593 -0.104 159 HE2 TYR 20 HE2 TYR 20 4.036 -1.965 3.812 160 HH TYR 20 HH TYR 20 2.405 -3.613 3.094 161 H GLN 21 HN GLN 21 5.780 3.116 1.427 162 HA GLN 21 HA GLN 21 3.531 2.863 3.095 163 HB2 GLN 21 HB2 GLN 21 5.516 5.115 2.787 164 HB3 GLN 21 HB1 GLN 21 4.283 5.071 4.036 165 HG2 GLN 21 HG2 GLN 21 5.251 2.996 4.911 166 HG3 GLN 21 HG1 GLN 21 6.501 3.069 3.667 167 HE21 GLN 21 HE21 GLN 21 8.155 3.191 5.206 168 HE22 GLN 21 HE22 GLN 21 8.442 4.627 6.126 169 H ALA 22 HN ALA 22 4.226 5.018 0.403 170 HA ALA 22 HA ALA 22 1.972 6.680 0.702 171 HB1 ALA 22 HB1 ALA 22 3.529 5.991 -1.785 172 HB2 ALA 22 HB2 ALA 22 3.880 7.312 -0.671 173 HB3 ALA 22 HB3 ALA 22 2.395 7.333 -1.624 174 H ASP 23 HN ASP 23 2.524 3.724 -1.160 175 HA ASP 23 HA ASP 23 -0.085 3.700 -2.324 176 HB2 ASP 23 HB2 ASP 23 1.915 2.574 -3.324 177 HB3 ASP 23 HB1 ASP 23 1.855 1.394 -2.014 178 H LEU 24 HN LEU 24 1.402 2.222 0.491 179 HA LEU 24 HA LEU 24 -0.801 0.643 1.303 180 HB2 LEU 24 HB2 LEU 24 1.566 0.432 2.125 181 HB3 LEU 24 HB1 LEU 24 1.336 1.911 3.029 182 HG LEU 24 HG LEU 24 1.185 -0.318 4.283 183 HD11 LEU 24 HD11 LEU 24 0.565 1.775 5.299 184 HD12 LEU 24 HD12 LEU 24 -0.592 0.523 5.751 185 HD13 LEU 24 HD13 LEU 24 -1.017 1.717 4.523 186 HD21 LEU 24 HD21 LEU 24 -0.998 -1.387 4.301 187 HD22 LEU 24 HD22 LEU 24 -0.273 -1.469 2.696 188 HD23 LEU 24 HD23 LEU 24 -1.552 -0.304 3.027 189 H ALA 25 HN ALA 25 0.165 3.978 2.000 190 HA ALA 25 HA ALA 25 -1.928 4.619 3.759 191 HB1 ALA 25 HB1 ALA 25 -0.485 6.436 1.840 192 HB2 ALA 25 HB2 ALA 25 0.067 6.005 3.458 193 HB3 ALA 25 HB3 ALA 25 -1.417 6.937 3.253 194 H LYS 26 HN LYS 26 -1.671 4.840 0.233 195 HA LYS 26 HA LYS 26 -4.214 5.931 -0.262 196 HB2 LYS 26 HB2 LYS 26 -2.465 5.777 -2.000 197 HB3 LYS 26 HB1 LYS 26 -2.623 4.026 -1.993 198 HG2 LYS 26 HG2 LYS 26 -4.998 4.296 -2.680 199 HG3 LYS 26 HG1 LYS 26 -4.703 6.026 -2.842 200 HD2 LYS 26 HD2 LYS 26 -3.023 5.607 -4.541 201 HD3 LYS 26 HD1 LYS 26 -3.223 3.866 -4.337 202 HE2 LYS 26 HE2 LYS 26 -5.362 5.778 -5.274 203 HE3 LYS 26 HE1 LYS 26 -4.416 4.715 -6.314 204 HZ1 LYS 26 HZ1 LYS 26 -6.285 3.841 -4.165 205 HZ2 LYS 26 HZ2 LYS 26 -5.354 2.812 -5.138 206 HZ3 LYS 26 HZ3 LYS 26 -6.567 3.755 -5.833 207 H TYR 27 HN TYR 27 -3.080 2.637 0.168 208 HA TYR 27 HA TYR 27 -5.465 1.305 -0.453 209 HB2 TYR 27 HB2 TYR 27 -3.423 0.049 -0.260 210 HB3 TYR 27 HB1 TYR 27 -3.206 0.565 1.405 211 HD1 TYR 27 HD1 TYR 27 -5.490 -1.403 -0.782 212 HD2 TYR 27 HD2 TYR 27 -4.021 -0.748 3.158 213 HE1 TYR 27 HE1 TYR 27 -6.671 -3.412 -0.011 214 HE2 TYR 27 HE2 TYR 27 -5.197 -2.754 3.933 215 HH TYR 27 HH TYR 27 -6.689 -4.983 1.730 216 H GLN 28 HN GLN 28 -4.280 2.666 2.591 217 HA GLN 28 HA GLN 28 -6.395 1.855 4.237 218 HB2 GLN 28 HB2 GLN 28 -4.684 4.347 4.337 219 HB3 GLN 28 HB1 GLN 28 -5.811 3.889 5.604 220 HG2 GLN 28 HG2 GLN 28 -4.543 1.859 6.033 221 HG3 GLN 28 HG1 GLN 28 -3.433 2.259 4.716 222 HE21 GLN 28 HE21 GLN 28 -1.670 2.318 6.137 223 HE22 GLN 28 HE22 GLN 28 -1.420 3.637 7.222 224 H LYS 29 HN LYS 29 -5.988 4.716 2.212 225 HA LYS 29 HA LYS 29 -8.366 6.024 2.927 226 HB2 LYS 29 HB2 LYS 29 -6.482 7.108 1.751 227 HB3 LYS 29 HB1 LYS 29 -6.846 6.162 0.314 228 HG2 LYS 29 HG2 LYS 29 -9.027 7.257 0.153 229 HG3 LYS 29 HG1 LYS 29 -8.652 8.210 1.587 230 HD2 LYS 29 HD2 LYS 29 -6.763 9.229 0.436 231 HD3 LYS 29 HD1 LYS 29 -7.084 8.244 -0.991 232 HE2 LYS 29 HE2 LYS 29 -9.275 9.315 -1.229 233 HE3 LYS 29 HE1 LYS 29 -8.941 10.305 0.192 234 HZ1 LYS 29 HZ1 LYS 29 -7.072 11.286 -0.985 235 HZ2 LYS 29 HZ2 LYS 29 -8.507 11.518 -1.843 236 HZ3 LYS 29 HZ3 LYS 29 -7.402 10.344 -2.347 237 H ASP 30 HN ASP 30 -7.627 3.901 0.168 238 HA ASP 30 HA ASP 30 -10.268 3.849 -0.843 239 HB2 ASP 30 HB2 ASP 30 -7.918 1.998 -1.217 240 HB3 ASP 30 HB1 ASP 30 -9.479 1.707 -1.987 241 H LEU 31 HN LEU 31 -8.594 1.930 1.544 242 HA LEU 31 HA LEU 31 -10.476 -0.145 1.843 243 HB2 LEU 31 HB2 LEU 31 -8.116 -0.065 2.750 244 HB3 LEU 31 HB1 LEU 31 -8.701 1.023 3.990 245 HG LEU 31 HG LEU 31 -10.194 -0.754 4.826 246 HD11 LEU 31 HD11 LEU 31 -8.823 -2.424 2.724 247 HD12 LEU 31 HD12 LEU 31 -10.545 -2.051 2.829 248 HD13 LEU 31 HD13 LEU 31 -9.788 -3.072 4.050 249 HD21 LEU 31 HD21 LEU 31 -8.412 -2.137 5.794 250 HD22 LEU 31 HD22 LEU 31 -8.008 -0.421 5.816 251 HD23 LEU 31 HD23 LEU 31 -7.277 -1.482 4.611 252 H ALA 32 HN ALA 32 -10.085 2.941 3.531 253 HA ALA 32 HA ALA 32 -12.334 2.730 5.202 254 HB1 ALA 32 HB1 ALA 32 -12.132 5.128 5.476 255 HB2 ALA 32 HB2 ALA 32 -11.088 5.219 4.057 256 HB3 ALA 32 HB3 ALA 32 -10.534 4.378 5.507 257 H ASP 33 HN ASP 33 -11.881 4.013 1.965 258 HA ASP 33 HA ASP 33 -14.471 5.043 1.581 259 HB2 ASP 33 HB2 ASP 33 -12.559 5.650 0.160 260 HB3 ASP 33 HB1 ASP 33 -12.498 4.008 -0.466 261 H TYR 34 HN TYR 34 -13.176 1.835 1.365 262 HA TYR 34 HA TYR 34 -15.475 0.781 -0.043 263 HB2 TYR 34 HB2 TYR 34 -13.224 -0.158 -0.432 264 HB3 TYR 34 HB1 TYR 34 -13.151 -0.660 1.251 265 HD1 TYR 34 HD1 TYR 34 -15.525 -1.007 -1.622 266 HD2 TYR 34 HD2 TYR 34 -13.542 -2.891 1.633 267 HE1 TYR 34 HE1 TYR 34 -16.566 -3.143 -2.229 268 HE2 TYR 34 HE2 TYR 34 -14.575 -5.031 1.031 269 HH TYR 34 HH TYR 34 -16.420 -5.917 -0.178 270 HN1 NH2 35 HN1 NH2 35 -14.237 0.927 3.217 271 HN2 NH2 35 HN2 NH2 35 -15.612 0.218 3.988 Start of MODEL 16 1 H1 ACE 0 HA1 ACE 0 -15.058 -2.810 -2.297 2 H2 ACE 0 HA2 ACE 0 -14.916 -2.372 -3.998 3 H3 ACE 0 HA3 ACE 0 -13.557 -2.059 -2.922 4 HA PRO 1 HA PRO 1 -12.494 -3.522 -0.950 5 HB2 PRO 1 HB2 PRO 1 -10.871 -5.815 -0.724 6 HB3 PRO 1 HB1 PRO 1 -12.231 -5.395 0.327 7 HG2 PRO 1 HG2 PRO 1 -12.129 -7.262 -1.963 8 HG3 PRO 1 HG1 PRO 1 -13.067 -7.360 -0.459 9 HD2 PRO 1 HD2 PRO 1 -14.238 -6.680 -2.772 10 HD3 PRO 1 HD1 PRO 1 -14.718 -5.917 -1.239 11 HA PRO 2 HA PRO 2 -9.336 -2.230 -3.795 12 HB2 PRO 2 HB2 PRO 2 -7.569 -1.225 -1.925 13 HB3 PRO 2 HB1 PRO 2 -8.986 -0.346 -2.539 14 HG2 PRO 2 HG2 PRO 2 -8.654 -1.853 0.004 15 HG3 PRO 2 HG1 PRO 2 -9.503 -0.326 -0.308 16 HD2 PRO 2 HD2 PRO 2 -10.830 -2.652 -0.018 17 HD3 PRO 2 HD1 PRO 2 -11.389 -1.381 -1.123 18 H THR 3 HN THR 3 -7.328 -2.884 -4.539 19 HA THR 3 HA THR 3 -6.442 -5.459 -3.628 20 HB THR 3 HB THR 3 -5.173 -3.669 -5.703 21 HG1 THR 3 HG1 THR 3 -7.577 -4.660 -5.766 22 HG21 THR 3 HG21 THR 3 -3.778 -5.543 -4.944 23 HG22 THR 3 HG22 THR 3 -4.299 -5.759 -6.615 24 HG23 THR 3 HG23 THR 3 -5.087 -6.662 -5.322 25 H LYS 4 HN LYS 4 -4.779 -5.905 -2.318 26 HA LYS 4 HA LYS 4 -3.417 -3.820 -0.939 27 HB2 LYS 4 HB2 LYS 4 -2.808 -6.783 -1.041 28 HB3 LYS 4 HB1 LYS 4 -2.164 -5.642 0.137 29 HG2 LYS 4 HG2 LYS 4 -4.396 -5.265 1.017 30 HG3 LYS 4 HG1 LYS 4 -5.071 -6.352 -0.198 31 HD2 LYS 4 HD2 LYS 4 -3.635 -8.168 0.743 32 HD3 LYS 4 HD1 LYS 4 -3.175 -7.057 2.036 33 HE2 LYS 4 HE2 LYS 4 -5.989 -7.950 1.411 34 HE3 LYS 4 HE1 LYS 4 -4.981 -8.586 2.710 35 HZ1 LYS 4 HZ1 LYS 4 -4.924 -6.356 3.678 36 HZ2 LYS 4 HZ2 LYS 4 -6.505 -6.936 3.549 37 HZ3 LYS 4 HZ3 LYS 4 -5.937 -5.784 2.446 38 HA PRO 5 HA PRO 5 -0.171 -3.003 -3.841 39 HB2 PRO 5 HB2 PRO 5 1.800 -2.324 -2.008 40 HB3 PRO 5 HB1 PRO 5 0.565 -1.214 -2.634 41 HG2 PRO 5 HG2 PRO 5 0.646 -2.692 -0.057 42 HG3 PRO 5 HG1 PRO 5 0.054 -1.052 -0.415 43 HD2 PRO 5 HD2 PRO 5 -1.638 -3.112 -0.041 44 HD3 PRO 5 HD1 PRO 5 -1.984 -1.813 -1.211 45 H THR 6 HN THR 6 1.016 -4.433 -4.869 46 HA THR 6 HA THR 6 1.979 -6.816 -3.599 47 HB THR 6 HB THR 6 2.544 -5.866 -6.406 48 HG1 THR 6 HG1 THR 6 0.372 -7.518 -5.608 49 HG21 THR 6 HG21 THR 6 3.843 -7.812 -5.689 50 HG22 THR 6 HG22 THR 6 2.653 -8.268 -6.908 51 HG23 THR 6 HG23 THR 6 2.359 -8.631 -5.208 52 H LYS 7 HN LYS 7 3.125 -3.772 -3.641 53 HA LYS 7 HA LYS 7 5.871 -4.100 -4.258 54 HB2 LYS 7 HB2 LYS 7 4.691 -1.991 -2.456 55 HB3 LYS 7 HB1 LYS 7 6.149 -1.880 -3.428 56 HG2 LYS 7 HG2 LYS 7 4.766 -1.986 -5.467 57 HG3 LYS 7 HG1 LYS 7 3.320 -2.009 -4.452 58 HD2 LYS 7 HD2 LYS 7 4.111 0.172 -3.468 59 HD3 LYS 7 HD1 LYS 7 5.355 0.203 -4.719 60 HE2 LYS 7 HE2 LYS 7 2.367 0.230 -5.103 61 HE3 LYS 7 HE1 LYS 7 3.502 1.531 -5.459 62 HZ1 LYS 7 HZ1 LYS 7 4.503 0.108 -7.161 63 HZ2 LYS 7 HZ2 LYS 7 2.869 0.402 -7.471 64 HZ3 LYS 7 HZ3 LYS 7 3.351 -1.094 -6.844 65 HA PRO 8 HA PRO 8 7.476 -5.990 -0.618 66 HB2 PRO 8 HB2 PRO 8 9.852 -4.635 -0.348 67 HB3 PRO 8 HB1 PRO 8 9.584 -5.942 -1.515 68 HG2 PRO 8 HG2 PRO 8 9.530 -2.999 -1.932 69 HG3 PRO 8 HG1 PRO 8 10.207 -4.274 -2.967 70 HD2 PRO 8 HD2 PRO 8 7.828 -3.126 -3.509 71 HD3 PRO 8 HD1 PRO 8 8.138 -4.845 -3.842 72 H GLY 9 HN GLY 9 7.318 -5.734 1.531 73 HA2 GLY 9 HA2 GLY 9 7.523 -3.073 2.709 74 HA3 GLY 9 HA1 GLY 9 5.969 -3.883 2.845 75 H ASP 10 HN ASP 10 8.722 -5.887 2.841 76 HA ASP 10 HA ASP 10 8.496 -6.217 5.759 77 HB2 ASP 10 HB2 ASP 10 9.146 -8.298 3.660 78 HB3 ASP 10 HB1 ASP 10 9.224 -8.578 5.395 79 H ASN 11 HN ASN 11 10.665 -6.475 3.001 80 HA ASN 11 HA ASN 11 12.812 -5.275 4.542 81 HB2 ASN 11 HB2 ASN 11 13.210 -7.650 4.923 82 HB3 ASN 11 HB1 ASN 11 13.090 -7.976 3.200 83 HD21 ASN 11 HD21 ASN 11 15.062 -6.644 5.735 84 HD22 ASN 11 HD22 ASN 11 16.527 -6.562 4.820 85 H ALA 12 HN ALA 12 13.237 -3.577 3.270 86 HA ALA 12 HA ALA 12 13.938 -3.923 0.507 87 HB1 ALA 12 HB1 ALA 12 12.196 -2.491 -0.411 88 HB2 ALA 12 HB2 ALA 12 11.453 -2.350 1.182 89 HB3 ALA 12 HB3 ALA 12 11.490 -3.910 0.361 90 H THR 13 HN THR 13 14.296 -1.676 -0.505 91 HA THR 13 HA THR 13 16.003 -0.175 1.210 92 HB THR 13 HB THR 13 16.207 1.351 -0.745 93 HG1 THR 13 HG1 THR 13 15.129 0.629 -2.698 94 HG21 THR 13 HG21 THR 13 17.660 -0.588 -0.547 95 HG22 THR 13 HG22 THR 13 17.252 -0.302 -2.238 96 HG23 THR 13 HG23 THR 13 16.452 -1.595 -1.344 97 HA PRO 14 HA PRO 14 13.270 2.699 3.074 98 HB2 PRO 14 HB2 PRO 14 14.735 5.044 2.770 99 HB3 PRO 14 HB1 PRO 14 14.980 3.856 4.062 100 HG2 PRO 14 HG2 PRO 14 16.482 4.239 1.540 101 HG3 PRO 14 HG1 PRO 14 17.066 3.791 3.162 102 HD2 PRO 14 HD2 PRO 14 16.809 1.951 1.220 103 HD3 PRO 14 HD1 PRO 14 16.468 1.565 2.917 104 H GLU 15 HN GLU 15 14.673 3.654 -0.026 105 HA GLU 15 HA GLU 15 12.770 5.617 -0.699 106 HB2 GLU 15 HB2 GLU 15 14.897 5.422 -1.878 107 HB3 GLU 15 HB1 GLU 15 14.442 3.832 -2.476 108 HG2 GLU 15 HG2 GLU 15 12.532 4.913 -3.676 109 HG3 GLU 15 HG1 GLU 15 13.196 6.474 -3.193 110 H LYS 16 HN LYS 16 12.913 2.139 -1.211 111 HA LYS 16 HA LYS 16 10.564 2.053 -2.839 112 HB2 LYS 16 HB2 LYS 16 12.479 0.396 -2.926 113 HB3 LYS 16 HB1 LYS 16 11.884 -0.251 -1.402 114 HG2 LYS 16 HG2 LYS 16 11.083 -1.619 -3.189 115 HG3 LYS 16 HG1 LYS 16 9.718 -0.728 -2.508 116 HD2 LYS 16 HD2 LYS 16 9.928 0.923 -4.327 117 HD3 LYS 16 HD1 LYS 16 11.238 -0.034 -5.021 118 HE2 LYS 16 HE2 LYS 16 9.668 -1.938 -5.217 119 HE3 LYS 16 HE1 LYS 16 8.376 -0.890 -4.639 120 HZ1 LYS 16 HZ1 LYS 16 8.749 0.549 -6.552 121 HZ2 LYS 16 HZ2 LYS 16 8.363 -1.026 -7.035 122 HZ3 LYS 16 HZ3 LYS 16 9.965 -0.487 -7.112 123 H LEU 17 HN LEU 17 11.350 1.366 0.527 124 HA LEU 17 HA LEU 17 8.829 0.445 1.319 125 HB2 LEU 17 HB2 LEU 17 11.022 1.828 2.834 126 HB3 LEU 17 HB1 LEU 17 9.567 1.244 3.610 127 HG LEU 17 HG LEU 17 11.545 -0.472 2.110 128 HD11 LEU 17 HD11 LEU 17 11.068 -0.144 5.064 129 HD12 LEU 17 HD12 LEU 17 12.489 0.396 4.171 130 HD13 LEU 17 HD13 LEU 17 12.143 -1.327 4.323 131 HD21 LEU 17 HD21 LEU 17 9.100 -1.170 3.729 132 HD22 LEU 17 HD22 LEU 17 10.280 -2.333 3.124 133 HD23 LEU 17 HD23 LEU 17 9.314 -1.388 1.992 134 H ALA 18 HN ALA 18 10.154 3.708 1.097 135 HA ALA 18 HA ALA 18 7.973 5.058 2.233 136 HB1 ALA 18 HB1 ALA 18 10.132 6.122 1.835 137 HB2 ALA 18 HB2 ALA 18 8.822 7.033 1.085 138 HB3 ALA 18 HB3 ALA 18 9.866 6.013 0.096 139 H LYS 19 HN LYS 19 8.669 4.032 -1.069 140 HA LYS 19 HA LYS 19 6.369 5.120 -2.277 141 HB2 LYS 19 HB2 LYS 19 8.298 4.323 -3.571 142 HB3 LYS 19 HB1 LYS 19 7.979 2.676 -3.050 143 HG2 LYS 19 HG2 LYS 19 7.203 3.028 -5.316 144 HG3 LYS 19 HG1 LYS 19 5.843 2.712 -4.238 145 HD2 LYS 19 HD2 LYS 19 5.403 5.129 -4.120 146 HD3 LYS 19 HD1 LYS 19 6.740 5.418 -5.235 147 HE2 LYS 19 HE2 LYS 19 5.602 4.111 -6.948 148 HE3 LYS 19 HE1 LYS 19 4.277 3.782 -5.832 149 HZ1 LYS 19 HZ1 LYS 19 5.066 6.437 -6.893 150 HZ2 LYS 19 HZ2 LYS 19 3.858 6.187 -5.743 151 HZ3 LYS 19 HZ3 LYS 19 3.678 5.564 -7.303 152 H TYR 20 HN TYR 20 7.021 2.024 -0.728 153 HA TYR 20 HA TYR 20 4.511 0.839 -1.168 154 HB2 TYR 20 HB2 TYR 20 6.333 -0.531 -0.407 155 HB3 TYR 20 HB1 TYR 20 6.550 0.458 1.034 156 HD1 TYR 20 HD1 TYR 20 4.237 -1.923 -0.617 157 HD2 TYR 20 HD2 TYR 20 5.345 -0.014 3.018 158 HE1 TYR 20 HE1 TYR 20 2.759 -3.440 0.622 159 HE2 TYR 20 HE2 TYR 20 3.863 -1.528 4.269 160 HH TYR 20 HH TYR 20 2.555 -4.339 2.924 161 H GLN 21 HN GLN 21 5.735 2.839 1.498 162 HA GLN 21 HA GLN 21 3.412 2.759 3.081 163 HB2 GLN 21 HB2 GLN 21 5.580 4.849 2.857 164 HB3 GLN 21 HB1 GLN 21 4.313 4.891 4.072 165 HG2 GLN 21 HG2 GLN 21 5.091 2.841 5.043 166 HG3 GLN 21 HG1 GLN 21 6.255 2.619 3.737 167 HE21 GLN 21 HE21 GLN 21 7.966 2.526 5.206 168 HE22 GLN 21 HE22 GLN 21 8.570 3.941 5.990 169 H ALA 22 HN ALA 22 4.396 4.903 0.468 170 HA ALA 22 HA ALA 22 2.279 6.737 0.672 171 HB1 ALA 22 HB1 ALA 22 4.306 7.163 -0.632 172 HB2 ALA 22 HB2 ALA 22 2.856 7.371 -1.614 173 HB3 ALA 22 HB3 ALA 22 3.832 5.911 -1.779 174 H ASP 23 HN ASP 23 2.641 3.768 -1.223 175 HA ASP 23 HA ASP 23 0.070 4.018 -2.457 176 HB2 ASP 23 HB2 ASP 23 2.077 2.753 -3.394 177 HB3 ASP 23 HB1 ASP 23 1.702 1.482 -2.228 178 H LEU 24 HN LEU 24 1.361 2.371 0.352 179 HA LEU 24 HA LEU 24 -0.918 0.852 1.019 180 HB2 LEU 24 HB2 LEU 24 1.458 0.636 1.917 181 HB3 LEU 24 HB1 LEU 24 1.101 2.009 2.940 182 HG LEU 24 HG LEU 24 0.942 -0.326 3.968 183 HD11 LEU 24 HD11 LEU 24 -0.960 0.300 5.358 184 HD12 LEU 24 HD12 LEU 24 -1.400 1.548 4.191 185 HD13 LEU 24 HD13 LEU 24 0.118 1.667 5.078 186 HD21 LEU 24 HD21 LEU 24 -1.161 -1.492 3.673 187 HD22 LEU 24 HD22 LEU 24 -0.314 -1.354 2.132 188 HD23 LEU 24 HD23 LEU 24 -1.678 -0.296 2.488 189 H ALA 25 HN ALA 25 0.103 4.139 1.845 190 HA ALA 25 HA ALA 25 -2.022 4.804 3.549 191 HB1 ALA 25 HB1 ALA 25 -1.468 7.118 3.055 192 HB2 ALA 25 HB2 ALA 25 -0.521 6.606 1.657 193 HB3 ALA 25 HB3 ALA 25 0.000 6.168 3.284 194 H LYS 26 HN LYS 26 -1.688 4.941 0.052 195 HA LYS 26 HA LYS 26 -4.201 6.089 -0.531 196 HB2 LYS 26 HB2 LYS 26 -2.268 5.879 -2.118 197 HB3 LYS 26 HB1 LYS 26 -2.606 4.160 -2.229 198 HG2 LYS 26 HG2 LYS 26 -4.833 4.674 -3.131 199 HG3 LYS 26 HG1 LYS 26 -4.438 6.393 -3.069 200 HD2 LYS 26 HD2 LYS 26 -2.500 5.936 -4.565 201 HD3 LYS 26 HD1 LYS 26 -3.061 4.270 -4.712 202 HE2 LYS 26 HE2 LYS 26 -3.792 5.613 -6.611 203 HE3 LYS 26 HE1 LYS 26 -5.168 5.057 -5.659 204 HZ1 LYS 26 HZ1 LYS 26 -3.950 7.759 -5.468 205 HZ2 LYS 26 HZ2 LYS 26 -5.320 7.223 -4.638 206 HZ3 LYS 26 HZ3 LYS 26 -5.363 7.391 -6.317 207 H TYR 27 HN TYR 27 -3.087 2.783 -0.110 208 HA TYR 27 HA TYR 27 -5.452 1.434 -0.792 209 HB2 TYR 27 HB2 TYR 27 -3.367 0.223 -0.569 210 HB3 TYR 27 HB1 TYR 27 -3.222 0.702 1.113 211 HD1 TYR 27 HD1 TYR 27 -5.209 -1.368 -1.228 212 HD2 TYR 27 HD2 TYR 27 -4.205 -0.588 2.831 213 HE1 TYR 27 HE1 TYR 27 -6.350 -3.433 -0.551 214 HE2 TYR 27 HE2 TYR 27 -5.345 -2.652 3.516 215 HH TYR 27 HH TYR 27 -7.189 -4.117 2.618 216 H GLN 28 HN GLN 28 -4.299 2.697 2.316 217 HA GLN 28 HA GLN 28 -6.410 1.758 3.895 218 HB2 GLN 28 HB2 GLN 28 -4.621 4.165 4.213 219 HB3 GLN 28 HB1 GLN 28 -5.819 3.709 5.413 220 HG2 GLN 28 HG2 GLN 28 -4.675 1.482 5.583 221 HG3 GLN 28 HG1 GLN 28 -3.397 2.140 4.555 222 HE21 GLN 28 HE21 GLN 28 -1.847 1.955 6.174 223 HE22 GLN 28 HE22 GLN 28 -1.821 2.995 7.553 224 H LYS 29 HN LYS 29 -6.109 4.630 1.902 225 HA LYS 29 HA LYS 29 -8.339 6.020 2.857 226 HB2 LYS 29 HB2 LYS 29 -6.771 7.193 1.496 227 HB3 LYS 29 HB1 LYS 29 -6.955 6.049 0.174 228 HG2 LYS 29 HG2 LYS 29 -9.396 7.492 1.004 229 HG3 LYS 29 HG1 LYS 29 -8.135 8.453 0.227 230 HD2 LYS 29 HD2 LYS 29 -8.209 7.152 -1.737 231 HD3 LYS 29 HD1 LYS 29 -9.114 5.862 -0.943 232 HE2 LYS 29 HE2 LYS 29 -11.054 7.329 -0.755 233 HE3 LYS 29 HE1 LYS 29 -10.148 8.637 -1.516 234 HZ1 LYS 29 HZ1 LYS 29 -10.065 7.455 -3.544 235 HZ2 LYS 29 HZ2 LYS 29 -11.669 7.366 -3.017 236 HZ3 LYS 29 HZ3 LYS 29 -10.645 6.027 -2.841 237 H ASP 30 HN ASP 30 -8.077 3.969 -0.042 238 HA ASP 30 HA ASP 30 -10.851 4.016 -0.575 239 HB2 ASP 30 HB2 ASP 30 -8.704 2.095 -1.490 240 HB3 ASP 30 HB1 ASP 30 -10.362 2.090 -2.097 241 H LEU 31 HN LEU 31 -8.835 2.001 1.404 242 HA LEU 31 HA LEU 31 -10.662 -0.105 1.856 243 HB2 LEU 31 HB2 LEU 31 -8.239 -0.190 2.395 244 HB3 LEU 31 HB1 LEU 31 -8.511 0.955 3.694 245 HG LEU 31 HG LEU 31 -9.953 -0.691 4.831 246 HD11 LEU 31 HD11 LEU 31 -10.748 -1.964 2.937 247 HD12 LEU 31 HD12 LEU 31 -9.910 -3.034 4.058 248 HD13 LEU 31 HD13 LEU 31 -9.110 -2.510 2.577 249 HD21 LEU 31 HD21 LEU 31 -7.608 -0.520 5.404 250 HD22 LEU 31 HD22 LEU 31 -7.188 -1.643 4.111 251 HD23 LEU 31 HD23 LEU 31 -8.133 -2.201 5.492 252 H ALA 32 HN ALA 32 -9.950 2.825 3.738 253 HA ALA 32 HA ALA 32 -11.901 2.419 5.725 254 HB1 ALA 32 HB1 ALA 32 -10.055 3.981 5.999 255 HB2 ALA 32 HB2 ALA 32 -11.604 4.796 6.227 256 HB3 ALA 32 HB3 ALA 32 -10.715 4.996 4.717 257 H ASP 33 HN ASP 33 -11.972 3.944 2.592 258 HA ASP 33 HA ASP 33 -14.522 5.144 2.804 259 HB2 ASP 33 HB2 ASP 33 -12.871 5.833 1.124 260 HB3 ASP 33 HB1 ASP 33 -12.991 4.258 0.348 261 H TYR 34 HN TYR 34 -13.425 1.982 1.769 262 HA TYR 34 HA TYR 34 -16.023 1.138 0.858 263 HB2 TYR 34 HB2 TYR 34 -14.074 0.220 -0.227 264 HB3 TYR 34 HB1 TYR 34 -13.430 -0.346 1.308 265 HD1 TYR 34 HD1 TYR 34 -16.600 -0.708 -0.638 266 HD2 TYR 34 HD2 TYR 34 -13.566 -2.621 1.644 267 HE1 TYR 34 HE1 TYR 34 -17.707 -2.868 -0.989 268 HE2 TYR 34 HE2 TYR 34 -14.663 -4.789 1.294 269 HH TYR 34 HH TYR 34 -16.832 -5.695 0.747 270 HN1 NH2 35 HN1 NH2 35 -14.010 0.628 3.697 271 HN2 NH2 35 HN2 NH2 35 -15.236 -0.110 4.668 Start of MODEL 17 1 H1 ACE 0 HA1 ACE 0 -14.240 -0.151 -4.076 2 H2 ACE 0 HA2 ACE 0 -13.519 1.047 -5.151 3 H3 ACE 0 HA3 ACE 0 -12.584 0.461 -3.778 4 HA PRO 1 HA PRO 1 -12.713 -2.218 -2.854 5 HB2 PRO 1 HB2 PRO 1 -12.000 -4.795 -4.154 6 HB3 PRO 1 HB1 PRO 1 -13.021 -4.492 -2.737 7 HG2 PRO 1 HG2 PRO 1 -14.070 -5.200 -5.072 8 HG3 PRO 1 HG1 PRO 1 -14.883 -4.057 -3.985 9 HD2 PRO 1 HD2 PRO 1 -13.405 -3.518 -6.514 10 HD3 PRO 1 HD1 PRO 1 -14.819 -2.689 -5.833 11 HA PRO 2 HA PRO 2 -8.421 -1.235 -3.708 12 HB2 PRO 2 HB2 PRO 2 -7.611 -1.077 -1.106 13 HB3 PRO 2 HB1 PRO 2 -8.515 0.217 -1.921 14 HG2 PRO 2 HG2 PRO 2 -9.510 -1.911 -0.087 15 HG3 PRO 2 HG1 PRO 2 -9.908 -0.180 -0.125 16 HD2 PRO 2 HD2 PRO 2 -11.555 -2.022 -1.188 17 HD3 PRO 2 HD1 PRO 2 -11.362 -0.414 -1.915 18 H THR 3 HN THR 3 -6.763 -2.549 -4.127 19 HA THR 3 HA THR 3 -6.672 -5.168 -2.812 20 HB THR 3 HB THR 3 -5.184 -4.258 -5.279 21 HG1 THR 3 HG1 THR 3 -7.753 -5.406 -4.925 22 HG21 THR 3 HG21 THR 3 -4.211 -6.199 -4.153 23 HG22 THR 3 HG22 THR 3 -4.935 -6.658 -5.694 24 HG23 THR 3 HG23 THR 3 -5.778 -7.007 -4.186 25 H LYS 4 HN LYS 4 -4.901 -5.826 -1.665 26 HA LYS 4 HA LYS 4 -3.301 -3.883 -0.434 27 HB2 LYS 4 HB2 LYS 4 -2.919 -6.876 -0.642 28 HB3 LYS 4 HB1 LYS 4 -1.977 -5.829 0.417 29 HG2 LYS 4 HG2 LYS 4 -3.963 -5.235 1.656 30 HG3 LYS 4 HG1 LYS 4 -4.966 -6.170 0.547 31 HD2 LYS 4 HD2 LYS 4 -4.586 -7.441 2.565 32 HD3 LYS 4 HD1 LYS 4 -3.748 -8.212 1.217 33 HE2 LYS 4 HE2 LYS 4 -1.661 -7.066 1.948 34 HE3 LYS 4 HE1 LYS 4 -2.532 -6.472 3.360 35 HZ1 LYS 4 HZ1 LYS 4 -2.956 -8.796 3.977 36 HZ2 LYS 4 HZ2 LYS 4 -1.307 -8.439 3.925 37 HZ3 LYS 4 HZ3 LYS 4 -2.021 -9.312 2.669 38 HA PRO 5 HA PRO 5 -0.274 -2.949 -3.506 39 HB2 PRO 5 HB2 PRO 5 1.823 -2.442 -1.728 40 HB3 PRO 5 HB1 PRO 5 0.627 -1.258 -2.292 41 HG2 PRO 5 HG2 PRO 5 0.721 -2.783 0.250 42 HG3 PRO 5 HG1 PRO 5 0.153 -1.128 -0.070 43 HD2 PRO 5 HD2 PRO 5 -1.572 -3.150 0.329 44 HD3 PRO 5 HD1 PRO 5 -1.919 -1.839 -0.827 45 H THR 6 HN THR 6 0.940 -4.196 -4.694 46 HA THR 6 HA THR 6 1.957 -6.701 -3.716 47 HB THR 6 HB THR 6 2.389 -5.432 -6.419 48 HG1 THR 6 HG1 THR 6 0.095 -5.941 -5.421 49 HG21 THR 6 HG21 THR 6 2.622 -7.743 -7.191 50 HG22 THR 6 HG22 THR 6 2.392 -8.320 -5.541 51 HG23 THR 6 HG23 THR 6 3.817 -7.367 -5.951 52 H LYS 7 HN LYS 7 3.095 -3.522 -4.029 53 HA LYS 7 HA LYS 7 5.818 -3.864 -4.543 54 HB2 LYS 7 HB2 LYS 7 4.676 -1.753 -2.715 55 HB3 LYS 7 HB1 LYS 7 6.123 -1.642 -3.700 56 HG2 LYS 7 HG2 LYS 7 4.731 -1.689 -5.727 57 HG3 LYS 7 HG1 LYS 7 3.288 -1.771 -4.710 58 HD2 LYS 7 HD2 LYS 7 4.039 0.392 -3.654 59 HD3 LYS 7 HD1 LYS 7 5.275 0.491 -4.909 60 HE2 LYS 7 HE2 LYS 7 2.287 0.408 -5.335 61 HE3 LYS 7 HE1 LYS 7 3.328 1.818 -5.514 62 HZ1 LYS 7 HZ1 LYS 7 4.460 0.712 -7.336 63 HZ2 LYS 7 HZ2 LYS 7 2.803 0.820 -7.646 64 HZ3 LYS 7 HZ3 LYS 7 3.476 -0.653 -7.158 65 HA PRO 8 HA PRO 8 7.387 -5.764 -0.873 66 HB2 PRO 8 HB2 PRO 8 9.912 -4.724 -0.848 67 HB3 PRO 8 HB1 PRO 8 9.399 -6.012 -1.955 68 HG2 PRO 8 HG2 PRO 8 9.681 -3.097 -2.454 69 HG3 PRO 8 HG1 PRO 8 10.123 -4.469 -3.492 70 HD2 PRO 8 HD2 PRO 8 7.859 -3.033 -3.882 71 HD3 PRO 8 HD1 PRO 8 7.961 -4.771 -4.243 72 H GLY 9 HN GLY 9 7.536 -5.346 1.270 73 HA2 GLY 9 HA2 GLY 9 7.967 -2.603 2.171 74 HA3 GLY 9 HA1 GLY 9 6.424 -3.345 2.558 75 H ASP 10 HN ASP 10 9.424 -5.122 2.441 76 HA ASP 10 HA ASP 10 9.286 -5.395 5.367 77 HB2 ASP 10 HB2 ASP 10 9.928 -7.515 3.317 78 HB3 ASP 10 HB1 ASP 10 10.197 -7.716 5.044 79 H ASN 11 HN ASN 11 11.628 -6.540 2.974 80 HA ASN 11 HA ASN 11 13.730 -5.323 4.621 81 HB2 ASN 11 HB2 ASN 11 15.258 -6.952 3.612 82 HB3 ASN 11 HB1 ASN 11 13.883 -7.757 4.356 83 HD21 ASN 11 HD21 ASN 11 12.360 -8.779 3.043 84 HD22 ASN 11 HD22 ASN 11 12.679 -9.144 1.385 85 H ALA 12 HN ALA 12 12.031 -4.317 2.200 86 HA ALA 12 HA ALA 12 13.888 -3.693 0.157 87 HB1 ALA 12 HB1 ALA 12 12.192 -2.215 -0.697 88 HB2 ALA 12 HB2 ALA 12 11.328 -2.262 0.841 89 HB3 ALA 12 HB3 ALA 12 11.440 -3.715 -0.151 90 H THR 13 HN THR 13 14.491 -1.447 -0.429 91 HA THR 13 HA THR 13 15.918 -0.193 1.676 92 HB THR 13 HB THR 13 16.378 1.560 -0.063 93 HG1 THR 13 HG1 THR 13 15.594 0.305 -2.229 94 HG21 THR 13 HG21 THR 13 16.834 -1.316 -0.841 95 HG22 THR 13 HG22 THR 13 17.855 -0.347 0.222 96 HG23 THR 13 HG23 THR 13 17.719 0.067 -1.488 97 HA PRO 14 HA PRO 14 13.083 2.704 3.397 98 HB2 PRO 14 HB2 PRO 14 14.643 5.012 3.337 99 HB3 PRO 14 HB1 PRO 14 14.701 3.778 4.606 100 HG2 PRO 14 HG2 PRO 14 16.486 4.176 2.277 101 HG3 PRO 14 HG1 PRO 14 16.873 3.667 3.940 102 HD2 PRO 14 HD2 PRO 14 16.784 1.882 1.948 103 HD3 PRO 14 HD1 PRO 14 16.207 1.472 3.575 104 H GLU 15 HN GLU 15 14.810 3.682 0.488 105 HA GLU 15 HA GLU 15 13.051 5.751 -0.288 106 HB2 GLU 15 HB2 GLU 15 15.315 5.544 -1.194 107 HB3 GLU 15 HB1 GLU 15 14.885 4.020 -1.958 108 HG2 GLU 15 HG2 GLU 15 13.234 5.209 -3.352 109 HG3 GLU 15 HG1 GLU 15 13.735 6.726 -2.610 110 H LYS 16 HN LYS 16 13.230 2.312 -1.077 111 HA LYS 16 HA LYS 16 11.032 2.400 -2.907 112 HB2 LYS 16 HB2 LYS 16 12.995 0.761 -2.924 113 HB3 LYS 16 HB1 LYS 16 12.190 -0.053 -1.589 114 HG2 LYS 16 HG2 LYS 16 10.278 -0.536 -2.988 115 HG3 LYS 16 HG1 LYS 16 10.995 0.376 -4.320 116 HD2 LYS 16 HD2 LYS 16 12.912 -1.204 -4.299 117 HD3 LYS 16 HD1 LYS 16 12.075 -2.148 -3.066 118 HE2 LYS 16 HE2 LYS 16 11.711 -3.158 -5.221 119 HE3 LYS 16 HE1 LYS 16 10.198 -2.472 -4.638 120 HZ1 LYS 16 HZ1 LYS 16 10.567 -0.554 -6.072 121 HZ2 LYS 16 HZ2 LYS 16 10.530 -1.987 -6.967 122 HZ3 LYS 16 HZ3 LYS 16 12.008 -1.237 -6.640 123 H LEU 17 HN LEU 17 11.499 1.554 0.474 124 HA LEU 17 HA LEU 17 8.964 0.510 1.021 125 HB2 LEU 17 HB2 LEU 17 10.896 2.025 2.755 126 HB3 LEU 17 HB1 LEU 17 9.416 1.329 3.373 127 HG LEU 17 HG LEU 17 11.728 -0.177 2.156 128 HD11 LEU 17 HD11 LEU 17 12.155 0.683 4.404 129 HD12 LEU 17 HD12 LEU 17 12.025 -1.074 4.392 130 HD13 LEU 17 HD13 LEU 17 10.682 -0.095 4.980 131 HD21 LEU 17 HD21 LEU 17 9.697 -1.298 1.572 132 HD22 LEU 17 HD22 LEU 17 9.076 -1.133 3.214 133 HD23 LEU 17 HD23 LEU 17 10.456 -2.182 2.895 134 H ALA 18 HN ALA 18 10.102 3.823 0.811 135 HA ALA 18 HA ALA 18 7.859 5.094 1.901 136 HB1 ALA 18 HB1 ALA 18 9.692 6.116 -0.257 137 HB2 ALA 18 HB2 ALA 18 10.001 6.216 1.476 138 HB3 ALA 18 HB3 ALA 18 8.640 7.089 0.771 139 H LYS 19 HN LYS 19 8.539 3.869 -1.309 140 HA LYS 19 HA LYS 19 6.223 4.955 -2.556 141 HB2 LYS 19 HB2 LYS 19 8.264 4.162 -3.766 142 HB3 LYS 19 HB1 LYS 19 7.811 2.513 -3.367 143 HG2 LYS 19 HG2 LYS 19 5.733 2.781 -4.631 144 HG3 LYS 19 HG1 LYS 19 6.200 4.433 -5.038 145 HD2 LYS 19 HD2 LYS 19 7.720 1.937 -5.791 146 HD3 LYS 19 HD1 LYS 19 6.679 2.868 -6.867 147 HE2 LYS 19 HE2 LYS 19 9.195 3.862 -5.529 148 HE3 LYS 19 HE1 LYS 19 9.032 3.408 -7.223 149 HZ1 LYS 19 HZ1 LYS 19 7.424 5.200 -7.500 150 HZ2 LYS 19 HZ2 LYS 19 8.908 5.791 -6.953 151 HZ3 LYS 19 HZ3 LYS 19 7.613 5.646 -5.880 152 H TYR 20 HN TYR 20 6.992 1.915 -0.956 153 HA TYR 20 HA TYR 20 4.538 0.610 -1.387 154 HB2 TYR 20 HB2 TYR 20 6.445 -0.626 -0.561 155 HB3 TYR 20 HB1 TYR 20 6.536 0.386 0.878 156 HD1 TYR 20 HD1 TYR 20 4.261 -2.012 -0.867 157 HD2 TYR 20 HD2 TYR 20 5.474 -0.292 2.827 158 HE1 TYR 20 HE1 TYR 20 2.822 -3.601 0.339 159 HE2 TYR 20 HE2 TYR 20 4.044 -1.875 4.041 160 HH TYR 20 HH TYR 20 1.999 -3.227 3.582 161 H GLN 21 HN GLN 21 5.666 2.692 1.245 162 HA GLN 21 HA GLN 21 3.318 2.569 2.790 163 HB2 GLN 21 HB2 GLN 21 5.454 4.695 2.633 164 HB3 GLN 21 HB1 GLN 21 4.191 4.651 3.855 165 HG2 GLN 21 HG2 GLN 21 5.015 2.513 4.660 166 HG3 GLN 21 HG1 GLN 21 6.253 2.507 3.406 167 HE21 GLN 21 HE21 GLN 21 7.904 2.396 4.924 168 HE22 GLN 21 HE22 GLN 21 8.356 3.759 5.890 169 H ALA 22 HN ALA 22 4.248 4.592 0.091 170 HA ALA 22 HA ALA 22 2.174 6.485 0.305 171 HB1 ALA 22 HB1 ALA 22 4.160 6.824 -1.085 172 HB2 ALA 22 HB2 ALA 22 2.677 7.021 -2.020 173 HB3 ALA 22 HB3 ALA 22 3.622 5.538 -2.164 174 H ASP 23 HN ASP 23 2.405 3.374 -1.356 175 HA ASP 23 HA ASP 23 -0.229 3.569 -2.489 176 HB2 ASP 23 HB2 ASP 23 1.686 2.183 -3.441 177 HB3 ASP 23 HB1 ASP 23 1.390 1.037 -2.132 178 H LEU 24 HN LEU 24 1.242 2.080 0.320 179 HA LEU 24 HA LEU 24 -0.979 0.639 1.263 180 HB2 LEU 24 HB2 LEU 24 1.458 0.506 2.007 181 HB3 LEU 24 HB1 LEU 24 1.154 1.948 2.947 182 HG LEU 24 HG LEU 24 1.105 -0.280 4.173 183 HD11 LEU 24 HD11 LEU 24 -0.749 0.400 5.612 184 HD12 LEU 24 HD12 LEU 24 -1.284 1.540 4.377 185 HD13 LEU 24 HD13 LEU 24 0.274 1.768 5.169 186 HD21 LEU 24 HD21 LEU 24 -0.215 -1.485 2.482 187 HD22 LEU 24 HD22 LEU 24 -1.601 -0.465 2.864 188 HD23 LEU 24 HD23 LEU 24 -0.944 -1.552 4.085 189 H ALA 25 HN ALA 25 0.107 3.962 1.827 190 HA ALA 25 HA ALA 25 -1.887 4.733 3.631 191 HB1 ALA 25 HB1 ALA 25 0.120 6.058 3.174 192 HB2 ALA 25 HB2 ALA 25 -1.350 7.014 2.983 193 HB3 ALA 25 HB3 ALA 25 -0.493 6.419 1.560 194 H LYS 26 HN LYS 26 -1.784 4.823 0.095 195 HA LYS 26 HA LYS 26 -4.343 5.944 -0.281 196 HB2 LYS 26 HB2 LYS 26 -2.614 5.785 -2.061 197 HB3 LYS 26 HB1 LYS 26 -2.868 4.048 -2.115 198 HG2 LYS 26 HG2 LYS 26 -5.213 4.428 -2.737 199 HG3 LYS 26 HG1 LYS 26 -4.905 6.164 -2.757 200 HD2 LYS 26 HD2 LYS 26 -3.282 5.877 -4.540 201 HD3 LYS 26 HD1 LYS 26 -3.511 4.125 -4.489 202 HE2 LYS 26 HE2 LYS 26 -5.605 6.181 -5.188 203 HE3 LYS 26 HE1 LYS 26 -4.780 5.109 -6.319 204 HZ1 LYS 26 HZ1 LYS 26 -6.970 4.279 -5.738 205 HZ2 LYS 26 HZ2 LYS 26 -6.560 4.234 -4.097 206 HZ3 LYS 26 HZ3 LYS 26 -5.772 3.216 -5.202 207 H TYR 27 HN TYR 27 -3.195 2.634 0.048 208 HA TYR 27 HA TYR 27 -5.589 1.290 -0.508 209 HB2 TYR 27 HB2 TYR 27 -3.524 0.044 -0.359 210 HB3 TYR 27 HB1 TYR 27 -3.280 0.560 1.302 211 HD1 TYR 27 HD1 TYR 27 -5.397 -1.552 -0.883 212 HD2 TYR 27 HD2 TYR 27 -4.232 -0.645 3.106 213 HE1 TYR 27 HE1 TYR 27 -6.537 -3.579 -0.095 214 HE2 TYR 27 HE2 TYR 27 -5.367 -2.672 3.900 215 HH TYR 27 HH TYR 27 -6.471 -5.114 1.790 216 H GLN 28 HN GLN 28 -4.310 2.616 2.508 217 HA GLN 28 HA GLN 28 -6.393 1.761 4.188 218 HB2 GLN 28 HB2 GLN 28 -4.585 4.179 4.394 219 HB3 GLN 28 HB1 GLN 28 -5.661 3.641 5.674 220 HG2 GLN 28 HG2 GLN 28 -4.449 1.526 5.819 221 HG3 GLN 28 HG1 GLN 28 -3.375 2.048 4.522 222 HE21 GLN 28 HE21 GLN 28 -3.330 4.818 5.529 223 HE22 GLN 28 HE22 GLN 28 -2.286 4.784 6.904 224 H LYS 29 HN LYS 29 -5.952 4.709 2.294 225 HA LYS 29 HA LYS 29 -8.254 6.056 3.165 226 HB2 LYS 29 HB2 LYS 29 -6.442 7.192 1.992 227 HB3 LYS 29 HB1 LYS 29 -6.769 6.258 0.539 228 HG2 LYS 29 HG2 LYS 29 -7.648 8.516 0.357 229 HG3 LYS 29 HG1 LYS 29 -8.944 7.321 0.328 230 HD2 LYS 29 HD2 LYS 29 -9.390 7.760 2.700 231 HD3 LYS 29 HD1 LYS 29 -8.106 8.972 2.709 232 HE2 LYS 29 HE2 LYS 29 -10.274 10.038 2.480 233 HE3 LYS 29 HE1 LYS 29 -9.320 10.259 1.015 234 HZ1 LYS 29 HZ1 LYS 29 -11.507 8.286 1.398 235 HZ2 LYS 29 HZ2 LYS 29 -10.562 8.427 0.004 236 HZ3 LYS 29 HZ3 LYS 29 -11.581 9.694 0.463 237 H ASP 30 HN ASP 30 -7.713 4.065 0.259 238 HA ASP 30 HA ASP 30 -10.381 4.151 -0.652 239 HB2 ASP 30 HB2 ASP 30 -8.074 2.303 -1.174 240 HB3 ASP 30 HB1 ASP 30 -9.678 1.911 -1.790 241 H LEU 31 HN LEU 31 -8.703 2.001 1.552 242 HA LEU 31 HA LEU 31 -10.691 0.019 1.781 243 HB2 LEU 31 HB2 LEU 31 -8.306 -0.154 2.544 244 HB3 LEU 31 HB1 LEU 31 -8.712 0.892 3.888 245 HG LEU 31 HG LEU 31 -10.326 -0.821 4.685 246 HD11 LEU 31 HD11 LEU 31 -10.099 -3.109 3.770 247 HD12 LEU 31 HD12 LEU 31 -9.124 -2.457 2.455 248 HD13 LEU 31 HD13 LEU 31 -10.812 -1.976 2.626 249 HD21 LEU 31 HD21 LEU 31 -8.602 -2.352 5.519 250 HD22 LEU 31 HD22 LEU 31 -8.091 -0.666 5.612 251 HD23 LEU 31 HD23 LEU 31 -7.467 -1.706 4.332 252 H ALA 32 HN ALA 32 -10.058 2.940 3.665 253 HA ALA 32 HA ALA 32 -12.132 2.621 5.534 254 HB1 ALA 32 HB1 ALA 32 -10.240 4.181 5.796 255 HB2 ALA 32 HB2 ALA 32 -11.803 4.958 6.041 256 HB3 ALA 32 HB3 ALA 32 -10.931 5.192 4.526 257 H ASP 33 HN ASP 33 -11.970 4.283 2.426 258 HA ASP 33 HA ASP 33 -14.595 5.330 2.485 259 HB2 ASP 33 HB2 ASP 33 -12.872 6.208 0.972 260 HB3 ASP 33 HB1 ASP 33 -12.840 4.675 0.105 261 H TYR 34 HN TYR 34 -13.237 2.300 1.389 262 HA TYR 34 HA TYR 34 -15.521 1.312 0.051 263 HB2 TYR 34 HB2 TYR 34 -13.226 0.403 -0.225 264 HB3 TYR 34 HB1 TYR 34 -13.310 -0.240 1.411 265 HD1 TYR 34 HD1 TYR 34 -14.809 -0.479 -1.960 266 HD2 TYR 34 HD2 TYR 34 -14.347 -2.316 1.846 267 HE1 TYR 34 HE1 TYR 34 -15.818 -2.534 -2.838 268 HE2 TYR 34 HE2 TYR 34 -15.357 -4.379 0.983 269 HH TYR 34 HH TYR 34 -16.877 -5.067 -0.827 270 HN1 NH2 35 HN1 NH2 35 -14.284 0.768 3.325 271 HN2 NH2 35 HN2 NH2 35 -15.780 0.212 3.994 Start of MODEL 18 1 H1 ACE 0 HA1 ACE 0 -15.017 -2.242 -4.055 2 H2 ACE 0 HA2 ACE 0 -13.682 -1.882 -2.964 3 H3 ACE 0 HA3 ACE 0 -15.031 -2.851 -2.374 4 HA PRO 1 HA PRO 1 -12.639 -3.626 -1.068 5 HB2 PRO 1 HB2 PRO 1 -11.092 -5.944 -0.833 6 HB3 PRO 1 HB1 PRO 1 -12.620 -5.645 0.013 7 HG2 PRO 1 HG2 PRO 1 -12.107 -7.213 -2.453 8 HG3 PRO 1 HG1 PRO 1 -13.241 -7.526 -1.123 9 HD2 PRO 1 HD2 PRO 1 -14.105 -6.552 -3.469 10 HD3 PRO 1 HD1 PRO 1 -14.813 -6.015 -1.929 11 HA PRO 2 HA PRO 2 -9.161 -2.142 -3.412 12 HB2 PRO 2 HB2 PRO 2 -7.564 -1.484 -1.246 13 HB3 PRO 2 HB1 PRO 2 -8.831 -0.441 -1.924 14 HG2 PRO 2 HG2 PRO 2 -8.918 -2.214 0.458 15 HG3 PRO 2 HG1 PRO 2 -9.637 -0.610 0.212 16 HD2 PRO 2 HD2 PRO 2 -11.121 -2.847 0.092 17 HD3 PRO 2 HD1 PRO 2 -11.451 -1.451 -0.956 18 H THR 3 HN THR 3 -7.663 -3.377 -4.356 19 HA THR 3 HA THR 3 -6.686 -5.776 -3.232 20 HB THR 3 HB THR 3 -5.486 -4.215 -5.522 21 HG1 THR 3 HG1 THR 3 -7.005 -5.130 -6.807 22 HG21 THR 3 HG21 THR 3 -5.464 -7.164 -4.872 23 HG22 THR 3 HG22 THR 3 -4.104 -6.059 -4.678 24 HG23 THR 3 HG23 THR 3 -4.730 -6.409 -6.289 25 H LYS 4 HN LYS 4 -5.053 -6.121 -1.903 26 HA LYS 4 HA LYS 4 -3.684 -4.016 -0.636 27 HB2 LYS 4 HB2 LYS 4 -3.069 -6.976 -0.707 28 HB3 LYS 4 HB1 LYS 4 -2.326 -5.825 0.402 29 HG2 LYS 4 HG2 LYS 4 -4.509 -5.349 1.377 30 HG3 LYS 4 HG1 LYS 4 -5.262 -6.481 0.256 31 HD2 LYS 4 HD2 LYS 4 -3.162 -7.191 2.303 32 HD3 LYS 4 HD1 LYS 4 -4.896 -7.447 2.499 33 HE2 LYS 4 HE2 LYS 4 -4.888 -8.935 0.551 34 HE3 LYS 4 HE1 LYS 4 -3.156 -8.680 0.362 35 HZ1 LYS 4 HZ1 LYS 4 -4.510 -9.979 2.662 36 HZ2 LYS 4 HZ2 LYS 4 -2.858 -9.636 2.598 37 HZ3 LYS 4 HZ3 LYS 4 -3.533 -10.734 1.506 38 HA PRO 5 HA PRO 5 -0.349 -3.223 -3.434 39 HB2 PRO 5 HB2 PRO 5 1.575 -2.468 -1.614 40 HB3 PRO 5 HB1 PRO 5 0.285 -1.401 -2.204 41 HG2 PRO 5 HG2 PRO 5 0.461 -2.918 0.348 42 HG3 PRO 5 HG1 PRO 5 -0.178 -1.288 0.029 43 HD2 PRO 5 HD2 PRO 5 -1.800 -3.423 0.381 44 HD3 PRO 5 HD1 PRO 5 -2.215 -2.078 -0.711 45 H THR 6 HN THR 6 0.481 -4.949 -4.361 46 HA THR 6 HA THR 6 1.718 -7.086 -2.896 47 HB THR 6 HB THR 6 1.761 -6.696 -5.879 48 HG1 THR 6 HG1 THR 6 -0.353 -7.349 -4.144 49 HG21 THR 6 HG21 THR 6 1.716 -9.156 -4.128 50 HG22 THR 6 HG22 THR 6 3.109 -8.540 -5.020 51 HG23 THR 6 HG23 THR 6 1.704 -9.156 -5.891 52 H LYS 7 HN LYS 7 2.696 -4.107 -3.924 53 HA LYS 7 HA LYS 7 5.304 -4.403 -4.834 54 HB2 LYS 7 HB2 LYS 7 4.237 -2.262 -2.985 55 HB3 LYS 7 HB1 LYS 7 5.664 -2.132 -3.999 56 HG2 LYS 7 HG2 LYS 7 4.305 -2.226 -5.994 57 HG3 LYS 7 HG1 LYS 7 2.852 -2.488 -5.021 58 HD2 LYS 7 HD2 LYS 7 3.237 -0.282 -3.942 59 HD3 LYS 7 HD1 LYS 7 4.603 -0.024 -5.029 60 HE2 LYS 7 HE2 LYS 7 2.654 1.121 -5.882 61 HE3 LYS 7 HE1 LYS 7 3.071 -0.215 -6.953 62 HZ1 LYS 7 HZ1 LYS 7 0.928 -0.260 -4.886 63 HZ2 LYS 7 HZ2 LYS 7 1.317 -1.533 -5.937 64 HZ3 LYS 7 HZ3 LYS 7 0.690 -0.092 -6.555 65 HA PRO 8 HA PRO 8 7.648 -6.143 -1.542 66 HB2 PRO 8 HB2 PRO 8 9.886 -4.502 -1.605 67 HB3 PRO 8 HB1 PRO 8 9.625 -5.906 -2.654 68 HG2 PRO 8 HG2 PRO 8 9.200 -3.025 -3.218 69 HG3 PRO 8 HG1 PRO 8 9.831 -4.302 -4.278 70 HD2 PRO 8 HD2 PRO 8 7.310 -3.406 -4.529 71 HD3 PRO 8 HD1 PRO 8 7.709 -5.126 -4.769 72 H GLY 9 HN GLY 9 7.230 -5.914 0.520 73 HA2 GLY 9 HA2 GLY 9 7.395 -3.233 1.725 74 HA3 GLY 9 HA1 GLY 9 6.003 -4.265 2.012 75 H ASP 10 HN ASP 10 7.926 -6.628 1.995 76 HA ASP 10 HA ASP 10 8.422 -6.563 4.840 77 HB2 ASP 10 HB2 ASP 10 8.940 -8.722 2.789 78 HB3 ASP 10 HB1 ASP 10 9.188 -8.913 4.518 79 H ASN 11 HN ASN 11 10.339 -6.879 1.889 80 HA ASN 11 HA ASN 11 12.618 -5.778 3.343 81 HB2 ASN 11 HB2 ASN 11 12.984 -8.185 3.359 82 HB3 ASN 11 HB1 ASN 11 12.749 -8.256 1.616 83 HD21 ASN 11 HD21 ASN 11 14.410 -7.652 0.262 84 HD22 ASN 11 HD22 ASN 11 16.003 -7.289 0.831 85 H ALA 12 HN ALA 12 13.183 -4.004 2.323 86 HA ALA 12 HA ALA 12 13.742 -3.904 -0.467 87 HB1 ALA 12 HB1 ALA 12 11.377 -2.294 0.500 88 HB2 ALA 12 HB2 ALA 12 11.274 -3.727 -0.522 89 HB3 ALA 12 HB3 ALA 12 12.074 -2.276 -1.121 90 H THR 13 HN THR 13 14.290 -1.545 -1.071 91 HA THR 13 HA THR 13 16.025 -0.447 0.892 92 HB THR 13 HB THR 13 16.270 1.440 -0.722 93 HG1 THR 13 HG1 THR 13 15.220 1.087 -2.801 94 HG21 THR 13 HG21 THR 13 17.713 -0.484 -0.899 95 HG22 THR 13 HG22 THR 13 17.286 0.079 -2.516 96 HG23 THR 13 HG23 THR 13 16.497 -1.348 -1.839 97 HA PRO 14 HA PRO 14 13.423 2.169 3.272 98 HB2 PRO 14 HB2 PRO 14 14.979 4.465 3.380 99 HB3 PRO 14 HB1 PRO 14 15.213 3.046 4.417 100 HG2 PRO 14 HG2 PRO 14 16.651 3.839 1.944 101 HG3 PRO 14 HG1 PRO 14 17.276 3.115 3.448 102 HD2 PRO 14 HD2 PRO 14 16.919 1.624 1.253 103 HD3 PRO 14 HD1 PRO 14 16.587 0.973 2.870 104 H GLU 15 HN GLU 15 14.849 3.534 0.362 105 HA GLU 15 HA GLU 15 13.033 5.665 0.031 106 HB2 GLU 15 HB2 GLU 15 15.177 5.632 -1.111 107 HB3 GLU 15 HB1 GLU 15 14.717 4.180 -1.989 108 HG2 GLU 15 HG2 GLU 15 12.985 5.407 -3.165 109 HG3 GLU 15 HG1 GLU 15 13.362 6.855 -2.236 110 H LYS 16 HN LYS 16 13.115 2.351 -1.203 111 HA LYS 16 HA LYS 16 10.782 2.615 -2.799 112 HB2 LYS 16 HB2 LYS 16 12.548 0.894 -3.169 113 HB3 LYS 16 HB1 LYS 16 12.030 0.094 -1.691 114 HG2 LYS 16 HG2 LYS 16 9.842 -0.328 -2.661 115 HG3 LYS 16 HG1 LYS 16 10.320 0.518 -4.134 116 HD2 LYS 16 HD2 LYS 16 11.628 -1.974 -3.044 117 HD3 LYS 16 HD1 LYS 16 10.473 -1.924 -4.374 118 HE2 LYS 16 HE2 LYS 16 13.178 -0.590 -4.326 119 HE3 LYS 16 HE1 LYS 16 12.770 -2.071 -5.188 120 HZ1 LYS 16 HZ1 LYS 16 11.158 -0.785 -6.491 121 HZ2 LYS 16 HZ2 LYS 16 12.734 -0.217 -6.690 122 HZ3 LYS 16 HZ3 LYS 16 11.650 0.628 -5.707 123 H LEU 17 HN LEU 17 11.417 1.421 0.464 124 HA LEU 17 HA LEU 17 8.814 0.567 1.037 125 HB2 LEU 17 HB2 LEU 17 11.011 1.586 2.810 126 HB3 LEU 17 HB1 LEU 17 9.486 1.008 3.442 127 HG LEU 17 HG LEU 17 11.504 -0.600 1.882 128 HD11 LEU 17 HD11 LEU 17 11.774 -1.827 3.961 129 HD12 LEU 17 HD12 LEU 17 10.600 -0.775 4.751 130 HD13 LEU 17 HD13 LEU 17 12.139 -0.117 4.195 131 HD21 LEU 17 HD21 LEU 17 9.301 -1.354 1.293 132 HD22 LEU 17 HD22 LEU 17 8.805 -1.360 2.985 133 HD23 LEU 17 HD23 LEU 17 10.014 -2.513 2.416 134 H ALA 18 HN ALA 18 10.309 3.747 1.197 135 HA ALA 18 HA ALA 18 8.224 5.082 2.519 136 HB1 ALA 18 HB1 ALA 18 10.457 6.042 2.189 137 HB2 ALA 18 HB2 ALA 18 9.182 7.120 1.622 138 HB3 ALA 18 HB3 ALA 18 10.126 6.184 0.462 139 H LYS 19 HN LYS 19 8.821 4.391 -0.877 140 HA LYS 19 HA LYS 19 6.546 5.737 -1.899 141 HB2 LYS 19 HB2 LYS 19 8.494 5.081 -3.274 142 HB3 LYS 19 HB1 LYS 19 8.079 3.390 -3.045 143 HG2 LYS 19 HG2 LYS 19 5.973 3.746 -4.236 144 HG3 LYS 19 HG1 LYS 19 6.398 5.444 -4.472 145 HD2 LYS 19 HD2 LYS 19 8.390 4.758 -5.727 146 HD3 LYS 19 HD1 LYS 19 7.944 3.066 -5.504 147 HE2 LYS 19 HE2 LYS 19 5.868 3.458 -6.743 148 HE3 LYS 19 HE1 LYS 19 6.322 5.148 -6.966 149 HZ1 LYS 19 HZ1 LYS 19 8.293 4.392 -8.183 150 HZ2 LYS 19 HZ2 LYS 19 6.862 3.880 -8.920 151 HZ3 LYS 19 HZ3 LYS 19 7.783 2.788 -8.020 152 H TYR 20 HN TYR 20 7.174 2.448 -0.816 153 HA TYR 20 HA TYR 20 4.683 1.313 -1.404 154 HB2 TYR 20 HB2 TYR 20 6.560 -0.073 -0.757 155 HB3 TYR 20 HB1 TYR 20 6.647 0.710 0.817 156 HD1 TYR 20 HD1 TYR 20 4.582 -1.534 -1.286 157 HD2 TYR 20 HD2 TYR 20 5.335 -0.057 2.631 158 HE1 TYR 20 HE1 TYR 20 3.086 -3.250 -0.356 159 HE2 TYR 20 HE2 TYR 20 3.843 -1.767 3.572 160 HH TYR 20 HH TYR 20 2.713 -4.418 1.760 161 H GLN 21 HN GLN 21 5.824 3.118 1.409 162 HA GLN 21 HA GLN 21 3.531 2.830 3.003 163 HB2 GLN 21 HB2 GLN 21 5.598 5.025 2.885 164 HB3 GLN 21 HB1 GLN 21 4.342 4.945 4.108 165 HG2 GLN 21 HG2 GLN 21 5.210 2.830 4.905 166 HG3 GLN 21 HG1 GLN 21 6.430 2.832 3.631 167 HE21 GLN 21 HE21 GLN 21 8.112 2.760 5.143 168 HE22 GLN 21 HE22 GLN 21 8.551 4.146 6.081 169 H ALA 22 HN ALA 22 4.349 5.144 0.486 170 HA ALA 22 HA ALA 22 2.123 6.850 0.868 171 HB1 ALA 22 HB1 ALA 22 4.095 7.591 -0.334 172 HB2 ALA 22 HB2 ALA 22 2.677 7.704 -1.376 173 HB3 ALA 22 HB3 ALA 22 3.820 6.374 -1.579 174 H ASP 23 HN ASP 23 2.682 3.956 -1.018 175 HA ASP 23 HA ASP 23 0.152 4.105 -2.380 176 HB2 ASP 23 HB2 ASP 23 2.155 3.019 -3.384 177 HB3 ASP 23 HB1 ASP 23 2.055 1.762 -2.148 178 H LEU 24 HN LEU 24 1.464 2.518 0.437 179 HA LEU 24 HA LEU 24 -0.769 0.900 1.063 180 HB2 LEU 24 HB2 LEU 24 1.532 0.700 2.052 181 HB3 LEU 24 HB1 LEU 24 1.227 2.170 2.950 182 HG LEU 24 HG LEU 24 0.998 -0.082 4.162 183 HD11 LEU 24 HD11 LEU 24 -0.841 0.749 5.536 184 HD12 LEU 24 HD12 LEU 24 -1.237 1.927 4.283 185 HD13 LEU 24 HD13 LEU 24 0.305 2.029 5.133 186 HD21 LEU 24 HD21 LEU 24 -0.351 -1.203 2.465 187 HD22 LEU 24 HD22 LEU 24 -1.641 -0.029 2.716 188 HD23 LEU 24 HD23 LEU 24 -1.191 -1.133 4.012 189 H ALA 25 HN ALA 25 0.066 4.252 1.767 190 HA ALA 25 HA ALA 25 -2.110 4.895 3.410 191 HB1 ALA 25 HB1 ALA 25 -1.690 7.203 2.768 192 HB2 ALA 25 HB2 ALA 25 -0.692 6.656 1.420 193 HB3 ALA 25 HB3 ALA 25 -0.174 6.356 3.078 194 H LYS 26 HN LYS 26 -1.750 4.837 -0.090 195 HA LYS 26 HA LYS 26 -4.291 5.793 -0.797 196 HB2 LYS 26 HB2 LYS 26 -2.505 5.590 -2.430 197 HB3 LYS 26 HB1 LYS 26 -2.459 3.850 -2.215 198 HG2 LYS 26 HG2 LYS 26 -3.575 4.417 -4.275 199 HG3 LYS 26 HG1 LYS 26 -4.710 3.675 -3.147 200 HD2 LYS 26 HD2 LYS 26 -5.558 5.892 -2.546 201 HD3 LYS 26 HD1 LYS 26 -4.423 6.631 -3.677 202 HE2 LYS 26 HE2 LYS 26 -5.481 5.424 -5.523 203 HE3 LYS 26 HE1 LYS 26 -6.613 4.688 -4.389 204 HZ1 LYS 26 HZ1 LYS 26 -7.573 6.588 -5.545 205 HZ2 LYS 26 HZ2 LYS 26 -6.374 7.597 -4.916 206 HZ3 LYS 26 HZ3 LYS 26 -7.490 6.862 -3.879 207 H TYR 27 HN TYR 27 -3.116 2.540 -0.093 208 HA TYR 27 HA TYR 27 -5.488 1.133 -0.614 209 HB2 TYR 27 HB2 TYR 27 -3.428 -0.083 -0.303 210 HB3 TYR 27 HB1 TYR 27 -3.225 0.577 1.311 211 HD1 TYR 27 HD1 TYR 27 -5.262 -1.742 -0.732 212 HD2 TYR 27 HD2 TYR 27 -4.224 -0.473 3.197 213 HE1 TYR 27 HE1 TYR 27 -6.411 -3.702 0.200 214 HE2 TYR 27 HE2 TYR 27 -5.375 -2.429 4.136 215 HH TYR 27 HH TYR 27 -7.046 -4.040 3.565 216 H GLN 28 HN GLN 28 -4.340 2.809 2.272 217 HA GLN 28 HA GLN 28 -6.380 2.022 4.028 218 HB2 GLN 28 HB2 GLN 28 -4.792 4.593 3.966 219 HB3 GLN 28 HB1 GLN 28 -5.835 4.104 5.290 220 HG2 GLN 28 HG2 GLN 28 -4.411 2.090 5.601 221 HG3 GLN 28 HG1 GLN 28 -3.322 2.724 4.362 222 HE21 GLN 28 HE21 GLN 28 -1.596 2.946 5.765 223 HE22 GLN 28 HE22 GLN 28 -1.543 4.147 7.003 224 H LYS 29 HN LYS 29 -6.173 4.665 1.717 225 HA LYS 29 HA LYS 29 -8.482 6.044 2.530 226 HB2 LYS 29 HB2 LYS 29 -6.668 6.946 1.066 227 HB3 LYS 29 HB1 LYS 29 -7.289 5.953 -0.244 228 HG2 LYS 29 HG2 LYS 29 -9.365 7.168 -0.246 229 HG3 LYS 29 HG1 LYS 29 -8.866 8.089 1.176 230 HD2 LYS 29 HD2 LYS 29 -7.012 9.050 -0.099 231 HD3 LYS 29 HD1 LYS 29 -7.511 8.133 -1.520 232 HE2 LYS 29 HE2 LYS 29 -8.287 10.437 -1.649 233 HE3 LYS 29 HE1 LYS 29 -9.640 9.315 -1.543 234 HZ1 LYS 29 HZ1 LYS 29 -8.532 10.854 0.742 235 HZ2 LYS 29 HZ2 LYS 29 -9.888 9.847 0.777 236 HZ3 LYS 29 HZ3 LYS 29 -9.920 11.274 -0.125 237 H ASP 30 HN ASP 30 -7.985 3.675 -0.075 238 HA ASP 30 HA ASP 30 -10.708 3.464 -0.793 239 HB2 ASP 30 HB2 ASP 30 -8.314 1.699 -1.195 240 HB3 ASP 30 HB1 ASP 30 -9.925 1.112 -1.603 241 H LEU 31 HN LEU 31 -8.744 1.875 1.622 242 HA LEU 31 HA LEU 31 -10.547 -0.154 2.368 243 HB2 LEU 31 HB2 LEU 31 -8.165 -0.137 2.969 244 HB3 LEU 31 HB1 LEU 31 -8.433 1.254 3.997 245 HG LEU 31 HG LEU 31 -9.871 -0.111 5.462 246 HD11 LEU 31 HD11 LEU 31 -10.687 -1.744 3.881 247 HD12 LEU 31 HD12 LEU 31 -9.838 -2.563 5.190 248 HD13 LEU 31 HD13 LEU 31 -9.053 -2.357 3.625 249 HD21 LEU 31 HD21 LEU 31 -7.524 0.147 5.983 250 HD22 LEU 31 HD22 LEU 31 -7.117 -1.210 4.936 251 HD23 LEU 31 HD23 LEU 31 -8.058 -1.482 6.403 252 H ALA 32 HN ALA 32 -10.078 3.144 3.529 253 HA ALA 32 HA ALA 32 -11.983 3.125 5.584 254 HB1 ALA 32 HB1 ALA 32 -11.954 5.557 5.379 255 HB2 ALA 32 HB2 ALA 32 -11.122 5.416 3.830 256 HB3 ALA 32 HB3 ALA 32 -10.321 4.894 5.311 257 H ASP 33 HN ASP 33 -12.222 3.882 2.159 258 HA ASP 33 HA ASP 33 -14.959 4.601 2.166 259 HB2 ASP 33 HB2 ASP 33 -13.484 5.276 0.349 260 HB3 ASP 33 HB1 ASP 33 -13.187 3.594 -0.071 261 H TYR 34 HN TYR 34 -13.271 1.574 1.938 262 HA TYR 34 HA TYR 34 -15.488 0.040 0.977 263 HB2 TYR 34 HB2 TYR 34 -13.176 -0.652 0.554 264 HB3 TYR 34 HB1 TYR 34 -12.898 -0.816 2.281 265 HD1 TYR 34 HD1 TYR 34 -15.235 -2.083 -0.340 266 HD2 TYR 34 HD2 TYR 34 -13.013 -2.934 3.181 267 HE1 TYR 34 HE1 TYR 34 -15.956 -4.424 -0.462 268 HE2 TYR 34 HE2 TYR 34 -13.729 -5.278 3.072 269 HH TYR 34 HH TYR 34 -15.232 -6.616 0.319 270 HN1 NH2 35 HN1 NH2 35 -17.217 -0.262 2.172 271 HN2 NH2 35 HN2 NH2 35 -17.252 -0.598 3.864 Start of MODEL 19 1 H1 ACE 0 HA1 ACE 0 -14.991 -2.707 -2.539 2 H2 ACE 0 HA2 ACE 0 -14.644 -2.105 -4.158 3 H3 ACE 0 HA3 ACE 0 -13.398 -1.986 -2.917 4 HA PRO 1 HA PRO 1 -12.667 -3.651 -1.047 5 HB2 PRO 1 HB2 PRO 1 -11.264 -6.032 -0.660 6 HB3 PRO 1 HB1 PRO 1 -12.803 -5.616 0.113 7 HG2 PRO 1 HG2 PRO 1 -12.283 -7.335 -2.244 8 HG3 PRO 1 HG1 PRO 1 -13.494 -7.504 -0.956 9 HD2 PRO 1 HD2 PRO 1 -14.160 -6.608 -3.407 10 HD3 PRO 1 HD1 PRO 1 -14.950 -5.996 -1.939 11 HA PRO 2 HA PRO 2 -9.107 -2.424 -3.372 12 HB2 PRO 2 HB2 PRO 2 -7.524 -1.656 -1.237 13 HB3 PRO 2 HB1 PRO 2 -8.785 -0.645 -1.974 14 HG2 PRO 2 HG2 PRO 2 -8.889 -2.288 0.501 15 HG3 PRO 2 HG1 PRO 2 -9.597 -0.697 0.161 16 HD2 PRO 2 HD2 PRO 2 -11.088 -2.939 0.155 17 HD3 PRO 2 HD1 PRO 2 -11.417 -1.587 -0.947 18 H THR 3 HN THR 3 -7.209 -3.280 -4.042 19 HA THR 3 HA THR 3 -6.370 -5.799 -2.888 20 HB THR 3 HB THR 3 -5.220 -4.294 -5.243 21 HG1 THR 3 HG1 THR 3 -7.585 -5.129 -5.171 22 HG21 THR 3 HG21 THR 3 -3.741 -6.021 -4.306 23 HG22 THR 3 HG22 THR 3 -4.327 -6.460 -5.911 24 HG23 THR 3 HG23 THR 3 -5.034 -7.208 -4.478 25 H LYS 4 HN LYS 4 -4.502 -6.139 -1.770 26 HA LYS 4 HA LYS 4 -3.259 -3.900 -0.527 27 HB2 LYS 4 HB2 LYS 4 -2.486 -6.825 -0.533 28 HB3 LYS 4 HB1 LYS 4 -1.802 -5.600 0.536 29 HG2 LYS 4 HG2 LYS 4 -4.034 -5.226 1.496 30 HG3 LYS 4 HG1 LYS 4 -4.677 -6.496 0.454 31 HD2 LYS 4 HD2 LYS 4 -3.127 -8.098 1.505 32 HD3 LYS 4 HD1 LYS 4 -2.561 -6.814 2.576 33 HE2 LYS 4 HE2 LYS 4 -4.843 -6.568 3.457 34 HE3 LYS 4 HE1 LYS 4 -5.373 -7.889 2.417 35 HZ1 LYS 4 HZ1 LYS 4 -3.352 -8.087 4.584 36 HZ2 LYS 4 HZ2 LYS 4 -3.829 -9.356 3.575 37 HZ3 LYS 4 HZ3 LYS 4 -4.938 -8.670 4.650 38 HA PRO 5 HA PRO 5 -0.060 -2.792 -3.336 39 HB2 PRO 5 HB2 PRO 5 2.064 -2.646 -1.511 40 HB3 PRO 5 HB1 PRO 5 0.955 -1.325 -1.933 41 HG2 PRO 5 HG2 PRO 5 0.919 -3.148 0.408 42 HG3 PRO 5 HG1 PRO 5 0.464 -1.432 0.288 43 HD2 PRO 5 HD2 PRO 5 -1.405 -3.349 0.434 44 HD3 PRO 5 HD1 PRO 5 -1.635 -1.910 -0.590 45 H THR 6 HN THR 6 1.082 -3.951 -4.683 46 HA THR 6 HA THR 6 1.966 -6.606 -4.042 47 HB THR 6 HB THR 6 2.541 -5.069 -6.565 48 HG1 THR 6 HG1 THR 6 0.172 -6.419 -5.740 49 HG21 THR 6 HG21 THR 6 2.452 -7.301 -7.595 50 HG22 THR 6 HG22 THR 6 2.152 -8.011 -6.008 51 HG23 THR 6 HG23 THR 6 3.687 -7.213 -6.341 52 H LYS 7 HN LYS 7 3.289 -3.456 -4.099 53 HA LYS 7 HA LYS 7 5.998 -3.985 -4.570 54 HB2 LYS 7 HB2 LYS 7 4.555 -1.791 -3.109 55 HB3 LYS 7 HB1 LYS 7 6.308 -1.843 -3.156 56 HG2 LYS 7 HG2 LYS 7 6.265 -1.743 -5.591 57 HG3 LYS 7 HG1 LYS 7 4.497 -1.717 -5.565 58 HD2 LYS 7 HD2 LYS 7 6.147 0.339 -4.117 59 HD3 LYS 7 HD1 LYS 7 5.707 0.525 -5.815 60 HE2 LYS 7 HE2 LYS 7 3.705 0.054 -3.618 61 HE3 LYS 7 HE1 LYS 7 4.184 1.659 -4.164 62 HZ1 LYS 7 HZ1 LYS 7 3.366 1.149 -6.356 63 HZ2 LYS 7 HZ2 LYS 7 2.132 0.867 -5.227 64 HZ3 LYS 7 HZ3 LYS 7 2.985 -0.432 -5.896 65 HA PRO 8 HA PRO 8 7.360 -6.085 -0.946 66 HB2 PRO 8 HB2 PRO 8 9.947 -5.169 -0.875 67 HB3 PRO 8 HB1 PRO 8 9.379 -6.444 -1.972 68 HG2 PRO 8 HG2 PRO 8 9.814 -3.549 -2.500 69 HG3 PRO 8 HG1 PRO 8 10.199 -4.952 -3.518 70 HD2 PRO 8 HD2 PRO 8 8.026 -3.427 -3.980 71 HD3 PRO 8 HD1 PRO 8 8.018 -5.182 -4.264 72 H GLY 9 HN GLY 9 7.598 -5.742 1.211 73 HA2 GLY 9 HA2 GLY 9 8.132 -3.034 2.176 74 HA3 GLY 9 HA1 GLY 9 6.591 -3.764 2.601 75 H ASP 10 HN ASP 10 9.521 -5.619 2.301 76 HA ASP 10 HA ASP 10 9.438 -6.078 5.206 77 HB2 ASP 10 HB2 ASP 10 10.171 -7.924 2.944 78 HB3 ASP 10 HB1 ASP 10 10.659 -8.254 4.600 79 H ASN 11 HN ASN 11 11.903 -6.684 2.713 80 HA ASN 11 HA ASN 11 13.813 -5.286 4.464 81 HB2 ASN 11 HB2 ASN 11 15.565 -6.705 3.609 82 HB3 ASN 11 HB1 ASN 11 14.240 -7.724 4.156 83 HD21 ASN 11 HD21 ASN 11 16.403 -8.218 2.226 84 HD22 ASN 11 HD22 ASN 11 15.619 -8.687 0.759 85 H ALA 12 HN ALA 12 12.034 -4.432 2.117 86 HA ALA 12 HA ALA 12 13.707 -3.675 -0.018 87 HB1 ALA 12 HB1 ALA 12 11.885 -2.227 -0.695 88 HB2 ALA 12 HB2 ALA 12 11.132 -2.396 0.890 89 HB3 ALA 12 HB3 ALA 12 11.256 -3.792 -0.181 90 H THR 13 HN THR 13 14.300 -1.478 -0.593 91 HA THR 13 HA THR 13 15.787 -0.234 1.478 92 HB THR 13 HB THR 13 16.289 1.487 -0.258 93 HG1 THR 13 HG1 THR 13 14.912 -0.118 -2.125 94 HG21 THR 13 HG21 THR 13 16.561 -1.394 -1.116 95 HG22 THR 13 HG22 THR 13 17.666 -0.510 -0.063 96 HG23 THR 13 HG23 THR 13 17.500 -0.044 -1.755 97 HA PRO 14 HA PRO 14 13.034 2.737 3.216 98 HB2 PRO 14 HB2 PRO 14 14.642 5.003 3.162 99 HB3 PRO 14 HB1 PRO 14 14.712 3.750 4.413 100 HG2 PRO 14 HG2 PRO 14 16.437 4.138 2.031 101 HG3 PRO 14 HG1 PRO 14 16.868 3.632 3.684 102 HD2 PRO 14 HD2 PRO 14 16.702 1.834 1.711 103 HD3 PRO 14 HD1 PRO 14 16.155 1.444 3.353 104 H GLU 15 HN GLU 15 14.722 3.534 0.258 105 HA GLU 15 HA GLU 15 13.116 5.689 -0.573 106 HB2 GLU 15 HB2 GLU 15 15.304 5.124 -1.579 107 HB3 GLU 15 HB1 GLU 15 14.602 3.664 -2.257 108 HG2 GLU 15 HG2 GLU 15 12.975 5.163 -3.471 109 HG3 GLU 15 HG1 GLU 15 13.992 6.515 -2.977 110 H LYS 16 HN LYS 16 12.991 2.224 -1.260 111 HA LYS 16 HA LYS 16 10.646 2.442 -2.877 112 HB2 LYS 16 HB2 LYS 16 12.337 0.684 -3.250 113 HB3 LYS 16 HB1 LYS 16 11.957 -0.004 -1.676 114 HG2 LYS 16 HG2 LYS 16 9.755 -0.598 -2.388 115 HG3 LYS 16 HG1 LYS 16 9.961 0.273 -3.909 116 HD2 LYS 16 HD2 LYS 16 11.614 -2.102 -3.061 117 HD3 LYS 16 HD1 LYS 16 10.203 -2.194 -4.115 118 HE2 LYS 16 HE2 LYS 16 11.341 -0.635 -5.680 119 HE3 LYS 16 HE1 LYS 16 12.773 -0.710 -4.654 120 HZ1 LYS 16 HZ1 LYS 16 12.875 -2.234 -6.554 121 HZ2 LYS 16 HZ2 LYS 16 11.518 -3.052 -5.972 122 HZ3 LYS 16 HZ3 LYS 16 12.951 -3.051 -5.079 123 H LEU 17 HN LEU 17 11.337 1.542 0.465 124 HA LEU 17 HA LEU 17 8.781 0.647 1.152 125 HB2 LEU 17 HB2 LEU 17 10.940 1.940 2.781 126 HB3 LEU 17 HB1 LEU 17 9.434 1.408 3.493 127 HG LEU 17 HG LEU 17 11.499 -0.324 2.138 128 HD11 LEU 17 HD11 LEU 17 11.763 -1.299 4.349 129 HD12 LEU 17 HD12 LEU 17 10.555 -0.190 4.998 130 HD13 LEU 17 HD13 LEU 17 12.086 0.433 4.386 131 HD21 LEU 17 HD21 LEU 17 8.799 -1.016 3.280 132 HD22 LEU 17 HD22 LEU 17 10.045 -2.197 2.880 133 HD23 LEU 17 HD23 LEU 17 9.334 -1.203 1.610 134 H ALA 18 HN ALA 18 10.065 3.872 0.793 135 HA ALA 18 HA ALA 18 7.960 5.268 2.037 136 HB1 ALA 18 HB1 ALA 18 8.730 7.199 0.763 137 HB2 ALA 18 HB2 ALA 18 9.726 6.142 -0.238 138 HB3 ALA 18 HB3 ALA 18 10.082 6.324 1.478 139 H LYS 19 HN LYS 19 8.470 4.161 -1.275 140 HA LYS 19 HA LYS 19 6.047 5.203 -2.312 141 HB2 LYS 19 HB2 LYS 19 8.049 4.489 -3.665 142 HB3 LYS 19 HB1 LYS 19 7.609 2.821 -3.331 143 HG2 LYS 19 HG2 LYS 19 5.439 3.209 -4.445 144 HG3 LYS 19 HG1 LYS 19 5.968 4.841 -4.848 145 HD2 LYS 19 HD2 LYS 19 7.340 2.299 -5.716 146 HD3 LYS 19 HD1 LYS 19 6.260 3.266 -6.719 147 HE2 LYS 19 HE2 LYS 19 7.802 5.172 -6.504 148 HE3 LYS 19 HE1 LYS 19 8.889 4.167 -5.546 149 HZ1 LYS 19 HZ1 LYS 19 8.104 3.676 -8.365 150 HZ2 LYS 19 HZ2 LYS 19 9.120 2.686 -7.449 151 HZ3 LYS 19 HZ3 LYS 19 9.602 4.257 -7.840 152 H TYR 20 HN TYR 20 6.994 2.181 -0.814 153 HA TYR 20 HA TYR 20 4.586 0.771 -1.139 154 HB2 TYR 20 HB2 TYR 20 6.622 -0.345 -0.416 155 HB3 TYR 20 HB1 TYR 20 6.664 0.624 1.054 156 HD1 TYR 20 HD1 TYR 20 4.657 -1.949 -0.733 157 HD2 TYR 20 HD2 TYR 20 5.584 -0.117 2.994 158 HE1 TYR 20 HE1 TYR 20 3.358 -3.679 0.433 159 HE2 TYR 20 HE2 TYR 20 4.286 -1.845 4.169 160 HH TYR 20 HH TYR 20 3.204 -4.694 2.624 161 H GLN 21 HN GLN 21 5.720 2.950 1.423 162 HA GLN 21 HA GLN 21 3.455 2.751 3.077 163 HB2 GLN 21 HB2 GLN 21 5.449 4.988 2.709 164 HB3 GLN 21 HB1 GLN 21 4.205 4.995 3.949 165 HG2 GLN 21 HG2 GLN 21 6.360 2.913 3.673 166 HG3 GLN 21 HG1 GLN 21 6.392 4.270 4.797 167 HE21 GLN 21 HE21 GLN 21 6.442 1.396 5.340 168 HE22 GLN 21 HE22 GLN 21 5.083 1.085 6.362 169 H ALA 22 HN ALA 22 4.179 4.816 0.324 170 HA ALA 22 HA ALA 22 1.896 6.471 0.553 171 HB1 ALA 22 HB1 ALA 22 3.861 7.120 -0.738 172 HB2 ALA 22 HB2 ALA 22 2.411 7.143 -1.742 173 HB3 ALA 22 HB3 ALA 22 3.556 5.807 -1.874 174 H ASP 23 HN ASP 23 2.524 3.412 -1.033 175 HA ASP 23 HA ASP 23 0.010 3.341 -2.422 176 HB2 ASP 23 HB2 ASP 23 2.167 2.117 -3.080 177 HB3 ASP 23 HB1 ASP 23 1.765 0.960 -1.811 178 H LEU 24 HN LEU 24 1.346 1.941 0.524 179 HA LEU 24 HA LEU 24 -0.920 0.447 1.295 180 HB2 LEU 24 HB2 LEU 24 1.403 0.215 2.223 181 HB3 LEU 24 HB1 LEU 24 1.169 1.728 3.070 182 HG LEU 24 HG LEU 24 0.912 -0.468 4.376 183 HD11 LEU 24 HD11 LEU 24 -1.248 1.622 4.491 184 HD12 LEU 24 HD12 LEU 24 0.320 1.691 5.295 185 HD13 LEU 24 HD13 LEU 24 -0.864 0.473 5.771 186 HD21 LEU 24 HD21 LEU 24 -0.520 -1.608 2.754 187 HD22 LEU 24 HD22 LEU 24 -1.776 -0.400 3.018 188 HD23 LEU 24 HD23 LEU 24 -1.299 -1.474 4.330 189 H ALA 25 HN ALA 25 0.051 3.793 1.866 190 HA ALA 25 HA ALA 25 -2.079 4.560 3.522 191 HB1 ALA 25 HB1 ALA 25 -0.591 6.204 1.483 192 HB2 ALA 25 HB2 ALA 25 -0.101 5.937 3.154 193 HB3 ALA 25 HB3 ALA 25 -1.576 6.834 2.803 194 H LYS 26 HN LYS 26 -1.740 4.512 0.012 195 HA LYS 26 HA LYS 26 -4.257 5.556 -0.658 196 HB2 LYS 26 HB2 LYS 26 -2.393 5.281 -2.259 197 HB3 LYS 26 HB1 LYS 26 -2.577 3.538 -2.162 198 HG2 LYS 26 HG2 LYS 26 -4.815 3.716 -3.122 199 HG3 LYS 26 HG1 LYS 26 -4.628 5.467 -3.224 200 HD2 LYS 26 HD2 LYS 26 -2.754 5.206 -4.743 201 HD3 LYS 26 HD1 LYS 26 -2.850 3.451 -4.592 202 HE2 LYS 26 HE2 LYS 26 -5.021 5.224 -5.706 203 HE3 LYS 26 HE1 LYS 26 -3.876 4.292 -6.671 204 HZ1 LYS 26 HZ1 LYS 26 -4.754 2.272 -5.594 205 HZ2 LYS 26 HZ2 LYS 26 -5.919 3.092 -6.499 206 HZ3 LYS 26 HZ3 LYS 26 -5.924 3.210 -4.813 207 H TYR 27 HN TYR 27 -3.156 2.299 0.069 208 HA TYR 27 HA TYR 27 -5.560 0.929 -0.465 209 HB2 TYR 27 HB2 TYR 27 -3.473 -0.284 -0.169 210 HB3 TYR 27 HB1 TYR 27 -3.317 0.318 1.474 211 HD1 TYR 27 HD1 TYR 27 -5.214 -1.971 -0.712 212 HD2 TYR 27 HD2 TYR 27 -4.452 -0.741 3.288 213 HE1 TYR 27 HE1 TYR 27 -6.399 -3.955 0.118 214 HE2 TYR 27 HE2 TYR 27 -5.636 -2.722 4.124 215 HH TYR 27 HH TYR 27 -7.231 -4.343 3.441 216 H GLN 28 HN GLN 28 -4.297 2.444 2.477 217 HA GLN 28 HA GLN 28 -6.406 1.727 4.185 218 HB2 GLN 28 HB2 GLN 28 -4.566 4.129 4.279 219 HB3 GLN 28 HB1 GLN 28 -5.653 3.663 5.579 220 HG2 GLN 28 HG2 GLN 28 -4.450 1.539 5.817 221 HG3 GLN 28 HG1 GLN 28 -3.353 2.025 4.524 222 HE21 GLN 28 HE21 GLN 28 -2.815 1.401 7.336 223 HE22 GLN 28 HE22 GLN 28 -2.016 2.793 7.980 224 H LYS 29 HN LYS 29 -5.885 4.631 2.213 225 HA LYS 29 HA LYS 29 -8.182 6.018 3.049 226 HB2 LYS 29 HB2 LYS 29 -6.265 7.029 1.816 227 HB3 LYS 29 HB1 LYS 29 -6.809 6.204 0.359 228 HG2 LYS 29 HG2 LYS 29 -8.974 7.429 0.569 229 HG3 LYS 29 HG1 LYS 29 -8.258 8.353 1.889 230 HD2 LYS 29 HD2 LYS 29 -7.229 8.231 -0.944 231 HD3 LYS 29 HD1 LYS 29 -8.133 9.567 -0.232 232 HE2 LYS 29 HE2 LYS 29 -6.343 9.941 1.375 233 HE3 LYS 29 HE1 LYS 29 -5.447 8.575 0.715 234 HZ1 LYS 29 HZ1 LYS 29 -5.256 9.730 -1.378 235 HZ2 LYS 29 HZ2 LYS 29 -4.646 10.701 -0.134 236 HZ3 LYS 29 HZ3 LYS 29 -6.170 11.028 -0.789 237 H ASP 30 HN ASP 30 -7.614 3.869 0.308 238 HA ASP 30 HA ASP 30 -10.184 4.031 -0.838 239 HB2 ASP 30 HB2 ASP 30 -8.092 3.050 -1.896 240 HB3 ASP 30 HB1 ASP 30 -8.354 1.617 -0.899 241 H LEU 31 HN LEU 31 -8.775 1.881 1.559 242 HA LEU 31 HA LEU 31 -10.988 0.174 1.904 243 HB2 LEU 31 HB2 LEU 31 -8.635 -0.264 2.644 244 HB3 LEU 31 HB1 LEU 31 -8.868 0.904 3.926 245 HG LEU 31 HG LEU 31 -10.588 -0.512 4.934 246 HD11 LEU 31 HD11 LEU 31 -10.881 -2.826 4.091 247 HD12 LEU 31 HD12 LEU 31 -9.966 -2.380 2.650 248 HD13 LEU 31 HD13 LEU 31 -11.509 -1.598 2.994 249 HD21 LEU 31 HD21 LEU 31 -8.292 -0.780 5.636 250 HD22 LEU 31 HD22 LEU 31 -7.992 -1.911 4.316 251 HD23 LEU 31 HD23 LEU 31 -9.098 -2.349 5.619 252 H ALA 32 HN ALA 32 -9.989 3.127 3.570 253 HA ALA 32 HA ALA 32 -12.005 3.169 5.524 254 HB1 ALA 32 HB1 ALA 32 -9.974 4.542 5.619 255 HB2 ALA 32 HB2 ALA 32 -11.437 5.509 5.806 256 HB3 ALA 32 HB3 ALA 32 -10.576 5.500 4.268 257 H ASP 33 HN ASP 33 -11.852 4.461 2.254 258 HA ASP 33 HA ASP 33 -14.371 5.777 2.366 259 HB2 ASP 33 HB2 ASP 33 -12.668 6.431 0.730 260 HB3 ASP 33 HB1 ASP 33 -12.767 4.847 -0.029 261 H TYR 34 HN TYR 34 -13.342 2.546 1.651 262 HA TYR 34 HA TYR 34 -15.870 1.743 0.509 263 HB2 TYR 34 HB2 TYR 34 -13.782 0.716 -0.265 264 HB3 TYR 34 HB1 TYR 34 -13.466 0.115 1.356 265 HD1 TYR 34 HD1 TYR 34 -16.340 0.036 -1.040 266 HD2 TYR 34 HD2 TYR 34 -13.812 -2.140 1.594 267 HE1 TYR 34 HE1 TYR 34 -17.554 -2.018 -1.583 268 HE2 TYR 34 HE2 TYR 34 -15.021 -4.206 1.058 269 HH TYR 34 HH TYR 34 -17.272 -4.860 0.217 270 HN1 NH2 35 HN1 NH2 35 -17.332 2.207 2.142 271 HN2 NH2 35 HN2 NH2 35 -17.448 1.261 3.583 Start of MODEL 20 1 H1 ACE 0 HA1 ACE 0 -12.999 -1.957 -2.469 2 H2 ACE 0 HA2 ACE 0 -14.530 -2.631 -1.909 3 H3 ACE 0 HA3 ACE 0 -14.399 -2.077 -3.576 4 HA PRO 1 HA PRO 1 -12.295 -3.826 -0.548 5 HB2 PRO 1 HB2 PRO 1 -11.058 -6.349 -0.422 6 HB3 PRO 1 HB1 PRO 1 -12.460 -5.833 0.528 7 HG2 PRO 1 HG2 PRO 1 -12.350 -7.461 -1.939 8 HG3 PRO 1 HG1 PRO 1 -13.469 -7.556 -0.564 9 HD2 PRO 1 HD2 PRO 1 -14.231 -6.475 -2.903 10 HD3 PRO 1 HD1 PRO 1 -14.796 -5.816 -1.353 11 HA PRO 2 HA PRO 2 -8.743 -2.886 -3.072 12 HB2 PRO 2 HB2 PRO 2 -7.233 -1.751 -1.097 13 HB3 PRO 2 HB1 PRO 2 -8.572 -0.908 -1.906 14 HG2 PRO 2 HG2 PRO 2 -8.525 -2.270 0.741 15 HG3 PRO 2 HG1 PRO 2 -9.290 -0.741 0.265 16 HD2 PRO 2 HD2 PRO 2 -10.699 -3.040 0.522 17 HD3 PRO 2 HD1 PRO 2 -11.125 -1.783 -0.657 18 H THR 3 HN THR 3 -6.973 -4.023 -3.599 19 HA THR 3 HA THR 3 -6.073 -6.156 -1.865 20 HB THR 3 HB THR 3 -4.958 -5.310 -4.542 21 HG1 THR 3 HG1 THR 3 -7.186 -6.910 -3.838 22 HG21 THR 3 HG21 THR 3 -3.525 -6.802 -3.221 23 HG22 THR 3 HG22 THR 3 -4.156 -7.609 -4.655 24 HG23 THR 3 HG23 THR 3 -4.860 -7.944 -3.074 25 H LYS 4 HN LYS 4 -4.175 -6.183 -0.741 26 HA LYS 4 HA LYS 4 -2.901 -3.762 -0.099 27 HB2 LYS 4 HB2 LYS 4 -1.985 -6.615 0.291 28 HB3 LYS 4 HB1 LYS 4 -1.193 -5.213 1.010 29 HG2 LYS 4 HG2 LYS 4 -3.331 -4.674 2.155 30 HG3 LYS 4 HG1 LYS 4 -3.993 -6.186 1.534 31 HD2 LYS 4 HD2 LYS 4 -1.603 -5.887 3.342 32 HD3 LYS 4 HD1 LYS 4 -3.202 -6.456 3.818 33 HE2 LYS 4 HE2 LYS 4 -2.970 -8.385 2.351 34 HE3 LYS 4 HE1 LYS 4 -1.394 -7.806 1.815 35 HZ1 LYS 4 HZ1 LYS 4 -2.089 -8.598 4.589 36 HZ2 LYS 4 HZ2 LYS 4 -0.578 -8.044 4.071 37 HZ3 LYS 4 HZ3 LYS 4 -1.180 -9.516 3.498 38 HA PRO 5 HA PRO 5 -0.182 -2.971 -3.397 39 HB2 PRO 5 HB2 PRO 5 2.029 -2.522 -1.477 40 HB3 PRO 5 HB1 PRO 5 1.314 -1.405 -2.657 41 HG2 PRO 5 HG2 PRO 5 0.868 -1.115 -0.060 42 HG3 PRO 5 HG1 PRO 5 -0.405 -0.798 -1.267 43 HD2 PRO 5 HD2 PRO 5 -0.052 -3.171 0.525 44 HD3 PRO 5 HD1 PRO 5 -1.543 -2.334 0.034 45 H THR 6 HN THR 6 1.004 -4.142 -4.738 46 HA THR 6 HA THR 6 2.085 -6.663 -3.901 47 HB THR 6 HB THR 6 2.436 -5.375 -6.599 48 HG1 THR 6 HG1 THR 6 0.173 -6.692 -5.478 49 HG21 THR 6 HG21 THR 6 3.670 -7.453 -6.220 50 HG22 THR 6 HG22 THR 6 2.370 -7.702 -7.386 51 HG23 THR 6 HG23 THR 6 2.182 -8.254 -5.721 52 H LYS 7 HN LYS 7 3.202 -3.516 -4.040 53 HA LYS 7 HA LYS 7 5.943 -3.869 -4.609 54 HB2 LYS 7 HB2 LYS 7 4.595 -1.804 -2.854 55 HB3 LYS 7 HB1 LYS 7 6.223 -1.689 -3.502 56 HG2 LYS 7 HG2 LYS 7 5.390 -1.521 -5.740 57 HG3 LYS 7 HG1 LYS 7 3.738 -1.843 -5.196 58 HD2 LYS 7 HD2 LYS 7 3.802 0.236 -3.865 59 HD3 LYS 7 HD1 LYS 7 5.424 0.565 -4.480 60 HE2 LYS 7 HE2 LYS 7 3.725 1.825 -5.706 61 HE3 LYS 7 HE1 LYS 7 4.552 0.675 -6.754 62 HZ1 LYS 7 HZ1 LYS 7 2.152 0.691 -7.115 63 HZ2 LYS 7 HZ2 LYS 7 1.888 0.245 -5.502 64 HZ3 LYS 7 HZ3 LYS 7 2.676 -0.818 -6.560 65 HA PRO 8 HA PRO 8 7.322 -5.982 -0.986 66 HB2 PRO 8 HB2 PRO 8 9.886 -5.052 -0.840 67 HB3 PRO 8 HB1 PRO 8 9.356 -6.263 -2.024 68 HG2 PRO 8 HG2 PRO 8 9.722 -3.325 -2.366 69 HG3 PRO 8 HG1 PRO 8 10.210 -4.647 -3.446 70 HD2 PRO 8 HD2 PRO 8 7.990 -3.202 -3.919 71 HD3 PRO 8 HD1 PRO 8 8.057 -4.946 -4.273 72 H GLY 9 HN GLY 9 7.235 -5.636 1.160 73 HA2 GLY 9 HA2 GLY 9 7.845 -2.975 2.210 74 HA3 GLY 9 HA1 GLY 9 6.212 -3.580 2.428 75 H ASP 10 HN ASP 10 8.924 -5.738 2.498 76 HA ASP 10 HA ASP 10 8.513 -6.063 5.394 77 HB2 ASP 10 HB2 ASP 10 9.399 -8.084 3.330 78 HB3 ASP 10 HB1 ASP 10 9.418 -8.381 5.065 79 H ASN 11 HN ASN 11 11.072 -6.819 3.050 80 HA ASN 11 HA ASN 11 13.003 -5.548 4.882 81 HB2 ASN 11 HB2 ASN 11 13.435 -7.930 3.062 82 HB3 ASN 11 HB1 ASN 11 14.709 -7.114 3.956 83 HD21 ASN 11 HD21 ASN 11 11.985 -9.243 4.153 84 HD22 ASN 11 HD22 ASN 11 12.243 -9.750 5.786 85 H ALA 12 HN ALA 12 11.428 -4.459 2.653 86 HA ALA 12 HA ALA 12 13.047 -4.143 0.357 87 HB1 ALA 12 HB1 ALA 12 10.853 -2.304 1.274 88 HB2 ALA 12 HB2 ALA 12 10.569 -3.844 0.468 89 HB3 ALA 12 HB3 ALA 12 11.436 -2.559 -0.372 90 H THR 13 HN THR 13 13.784 -2.004 -0.424 91 HA THR 13 HA THR 13 15.605 -0.829 1.424 92 HB THR 13 HB THR 13 16.073 0.736 -0.480 93 HG1 THR 13 HG1 THR 13 15.044 -0.095 -2.523 94 HG21 THR 13 HG21 THR 13 17.308 -1.352 -0.204 95 HG22 THR 13 HG22 THR 13 17.068 -0.984 -1.913 96 HG23 THR 13 HG23 THR 13 16.072 -2.210 -1.125 97 HA PRO 14 HA PRO 14 13.270 2.385 3.268 98 HB2 PRO 14 HB2 PRO 14 15.025 4.529 2.961 99 HB3 PRO 14 HB1 PRO 14 15.096 3.333 4.266 100 HG2 PRO 14 HG2 PRO 14 16.667 3.489 1.761 101 HG3 PRO 14 HG1 PRO 14 17.166 2.984 3.396 102 HD2 PRO 14 HD2 PRO 14 16.702 1.175 1.473 103 HD3 PRO 14 HD1 PRO 14 16.270 0.857 3.164 104 H GLU 15 HN GLU 15 14.806 3.193 0.182 105 HA GLU 15 HA GLU 15 13.125 5.359 -0.473 106 HB2 GLU 15 HB2 GLU 15 15.265 4.960 -1.600 107 HB3 GLU 15 HB1 GLU 15 14.632 3.471 -2.291 108 HG2 GLU 15 HG2 GLU 15 12.918 4.815 -3.489 109 HG3 GLU 15 HG1 GLU 15 13.699 6.271 -2.874 110 H LYS 16 HN LYS 16 12.969 1.902 -1.193 111 HA LYS 16 HA LYS 16 10.634 2.067 -2.801 112 HB2 LYS 16 HB2 LYS 16 12.248 0.184 -2.929 113 HB3 LYS 16 HB1 LYS 16 11.770 -0.307 -1.310 114 HG2 LYS 16 HG2 LYS 16 10.665 -1.715 -2.877 115 HG3 LYS 16 HG1 LYS 16 9.459 -0.649 -2.157 116 HD2 LYS 16 HD2 LYS 16 9.035 -0.784 -4.515 117 HD3 LYS 16 HD1 LYS 16 9.669 0.824 -4.163 118 HE2 LYS 16 HE2 LYS 16 11.881 0.130 -4.916 119 HE3 LYS 16 HE1 LYS 16 11.277 -1.496 -5.225 120 HZ1 LYS 16 HZ1 LYS 16 10.482 0.994 -6.628 121 HZ2 LYS 16 HZ2 LYS 16 9.732 -0.503 -6.859 122 HZ3 LYS 16 HZ3 LYS 16 11.361 -0.304 -7.269 123 H LEU 17 HN LEU 17 11.256 1.356 0.598 124 HA LEU 17 HA LEU 17 8.652 0.698 1.350 125 HB2 LEU 17 HB2 LEU 17 10.935 1.905 2.866 126 HB3 LEU 17 HB1 LEU 17 9.403 1.556 3.635 127 HG LEU 17 HG LEU 17 11.242 -0.453 2.335 128 HD11 LEU 17 HD11 LEU 17 11.536 -1.282 4.615 129 HD12 LEU 17 HD12 LEU 17 10.529 0.033 5.221 130 HD13 LEU 17 HD13 LEU 17 12.077 0.387 4.454 131 HD21 LEU 17 HD21 LEU 17 8.979 -1.162 2.014 132 HD22 LEU 17 HD22 LEU 17 8.568 -0.776 3.683 133 HD23 LEU 17 HD23 LEU 17 9.668 -2.110 3.334 134 H ALA 18 HN ALA 18 10.205 3.827 0.958 135 HA ALA 18 HA ALA 18 8.209 5.394 2.154 136 HB1 ALA 18 HB1 ALA 18 10.425 6.259 1.600 137 HB2 ALA 18 HB2 ALA 18 9.152 7.249 0.885 138 HB3 ALA 18 HB3 ALA 18 10.053 6.111 -0.117 139 H LYS 19 HN LYS 19 8.652 4.270 -1.165 140 HA LYS 19 HA LYS 19 6.299 5.492 -2.187 141 HB2 LYS 19 HB2 LYS 19 8.149 4.788 -3.634 142 HB3 LYS 19 HB1 LYS 19 7.860 3.110 -3.206 143 HG2 LYS 19 HG2 LYS 19 5.674 3.192 -4.267 144 HG3 LYS 19 HG1 LYS 19 5.921 4.895 -4.665 145 HD2 LYS 19 HD2 LYS 19 7.666 2.630 -5.629 146 HD3 LYS 19 HD1 LYS 19 6.365 3.367 -6.567 147 HE2 LYS 19 HE2 LYS 19 7.505 5.519 -6.479 148 HE3 LYS 19 HE1 LYS 19 8.792 4.810 -5.506 149 HZ1 LYS 19 HZ1 LYS 19 8.101 4.012 -8.279 150 HZ2 LYS 19 HZ2 LYS 19 9.357 3.369 -7.345 151 HZ3 LYS 19 HZ3 LYS 19 9.411 4.985 -7.835 152 H TYR 20 HN TYR 20 7.049 2.350 -0.803 153 HA TYR 20 HA TYR 20 4.589 1.088 -1.225 154 HB2 TYR 20 HB2 TYR 20 6.559 -0.131 -0.459 155 HB3 TYR 20 HB1 TYR 20 6.557 0.779 1.051 156 HD1 TYR 20 HD1 TYR 20 4.646 -1.702 -0.926 157 HD2 TYR 20 HD2 TYR 20 5.259 0.068 2.892 158 HE1 TYR 20 HE1 TYR 20 3.200 -3.411 0.091 159 HE2 TYR 20 HE2 TYR 20 3.817 -1.637 3.919 160 HH TYR 20 HH TYR 20 2.765 -4.434 2.211 161 H GLN 21 HN GLN 21 5.715 3.222 1.356 162 HA GLN 21 HA GLN 21 3.442 3.068 3.000 163 HB2 GLN 21 HB2 GLN 21 5.467 5.274 2.610 164 HB3 GLN 21 HB1 GLN 21 4.212 5.323 3.835 165 HG2 GLN 21 HG2 GLN 21 5.118 3.385 4.921 166 HG3 GLN 21 HG1 GLN 21 6.295 3.167 3.626 167 HE21 GLN 21 HE21 GLN 21 8.031 3.304 5.063 168 HE22 GLN 21 HE22 GLN 21 8.517 4.806 5.772 169 H ALA 22 HN ALA 22 4.216 5.160 0.266 170 HA ALA 22 HA ALA 22 1.941 6.824 0.491 171 HB1 ALA 22 HB1 ALA 22 2.469 7.499 -1.813 172 HB2 ALA 22 HB2 ALA 22 3.643 6.185 -1.915 173 HB3 ALA 22 HB3 ALA 22 3.895 7.506 -0.775 174 H ASP 23 HN ASP 23 2.591 3.830 -1.209 175 HA ASP 23 HA ASP 23 0.076 3.793 -2.589 176 HB2 ASP 23 HB2 ASP 23 2.228 2.654 -3.342 177 HB3 ASP 23 HB1 ASP 23 1.920 1.442 -2.099 178 H LEU 24 HN LEU 24 1.393 2.407 0.352 179 HA LEU 24 HA LEU 24 -0.861 0.867 1.104 180 HB2 LEU 24 HB2 LEU 24 1.491 0.757 2.067 181 HB3 LEU 24 HB1 LEU 24 1.118 2.221 2.947 182 HG LEU 24 HG LEU 24 0.972 0.028 4.221 183 HD11 LEU 24 HD11 LEU 24 -1.460 1.798 4.184 184 HD12 LEU 24 HD12 LEU 24 0.033 2.105 5.071 185 HD13 LEU 24 HD13 LEU 24 -0.977 0.722 5.496 186 HD21 LEU 24 HD21 LEU 24 -1.607 -0.215 2.691 187 HD22 LEU 24 HD22 LEU 24 -1.059 -1.261 3.999 188 HD23 LEU 24 HD23 LEU 24 -0.189 -1.237 2.465 189 H ALA 25 HN ALA 25 0.049 4.234 1.574 190 HA ALA 25 HA ALA 25 -2.054 5.032 3.240 191 HB1 ALA 25 HB1 ALA 25 -0.067 6.396 2.761 192 HB2 ALA 25 HB2 ALA 25 -1.567 7.286 2.499 193 HB3 ALA 25 HB3 ALA 25 -0.661 6.659 1.120 194 H LYS 26 HN LYS 26 -1.829 4.767 -0.270 195 HA LYS 26 HA LYS 26 -4.389 5.746 -0.914 196 HB2 LYS 26 HB2 LYS 26 -2.648 5.366 -2.605 197 HB3 LYS 26 HB1 LYS 26 -2.721 3.638 -2.309 198 HG2 LYS 26 HG2 LYS 26 -3.919 4.069 -4.306 199 HG3 LYS 26 HG1 LYS 26 -5.103 3.688 -3.056 200 HD2 LYS 26 HD2 LYS 26 -5.472 6.113 -2.729 201 HD3 LYS 26 HD1 LYS 26 -4.364 6.431 -4.065 202 HE2 LYS 26 HE2 LYS 26 -6.948 4.886 -4.220 203 HE3 LYS 26 HE1 LYS 26 -6.682 6.523 -4.814 204 HZ1 LYS 26 HZ1 LYS 26 -5.337 4.074 -5.814 205 HZ2 LYS 26 HZ2 LYS 26 -5.061 5.641 -6.377 206 HZ3 LYS 26 HZ3 LYS 26 -6.570 4.920 -6.600 207 H TYR 27 HN TYR 27 -3.191 2.556 -0.088 208 HA TYR 27 HA TYR 27 -5.554 1.086 -0.397 209 HB2 TYR 27 HB2 TYR 27 -3.439 -0.031 -0.168 210 HB3 TYR 27 HB1 TYR 27 -3.151 0.715 1.393 211 HD1 TYR 27 HD1 TYR 27 -5.094 -1.858 -0.391 212 HD2 TYR 27 HD2 TYR 27 -4.059 -0.232 3.400 213 HE1 TYR 27 HE1 TYR 27 -6.090 -3.812 0.711 214 HE2 TYR 27 HE2 TYR 27 -5.046 -2.188 4.511 215 HH TYR 27 HH TYR 27 -6.081 -4.992 2.726 216 H GLN 28 HN GLN 28 -4.301 2.958 2.320 217 HA GLN 28 HA GLN 28 -6.194 2.218 4.245 218 HB2 GLN 28 HB2 GLN 28 -4.783 4.878 3.908 219 HB3 GLN 28 HB1 GLN 28 -5.662 4.383 5.347 220 HG2 GLN 28 HG2 GLN 28 -4.068 2.551 5.687 221 HG3 GLN 28 HG1 GLN 28 -3.178 3.068 4.250 222 HE21 GLN 28 HE21 GLN 28 -1.303 3.521 5.360 223 HE22 GLN 28 HE22 GLN 28 -1.146 4.862 6.435 224 H LYS 29 HN LYS 29 -6.201 4.877 1.900 225 HA LYS 29 HA LYS 29 -8.620 6.040 2.730 226 HB2 LYS 29 HB2 LYS 29 -7.042 7.262 1.347 227 HB3 LYS 29 HB1 LYS 29 -7.247 6.106 0.036 228 HG2 LYS 29 HG2 LYS 29 -8.457 8.177 -0.393 229 HG3 LYS 29 HG1 LYS 29 -9.557 6.806 -0.249 230 HD2 LYS 29 HD2 LYS 29 -10.060 7.457 2.057 231 HD3 LYS 29 HD1 LYS 29 -8.957 8.827 1.910 232 HE2 LYS 29 HE2 LYS 29 -10.339 9.779 0.156 233 HE3 LYS 29 HE1 LYS 29 -11.416 8.386 0.224 234 HZ1 LYS 29 HZ1 LYS 29 -12.059 8.982 2.440 235 HZ2 LYS 29 HZ2 LYS 29 -12.264 10.330 1.441 236 HZ3 LYS 29 HZ3 LYS 29 -10.940 10.248 2.486 237 H ASP 30 HN ASP 30 -7.907 3.738 0.139 238 HA ASP 30 HA ASP 30 -10.553 3.496 -0.808 239 HB2 ASP 30 HB2 ASP 30 -8.394 2.766 -1.971 240 HB3 ASP 30 HB1 ASP 30 -8.455 1.324 -0.955 241 H LEU 31 HN LEU 31 -8.723 1.755 1.634 242 HA LEU 31 HA LEU 31 -10.624 -0.269 2.174 243 HB2 LEU 31 HB2 LEU 31 -8.200 -0.307 2.816 244 HB3 LEU 31 HB1 LEU 31 -8.557 0.892 4.044 245 HG LEU 31 HG LEU 31 -10.082 -0.726 5.140 246 HD11 LEU 31 HD11 LEU 31 -10.677 -2.129 3.271 247 HD12 LEU 31 HD12 LEU 31 -9.886 -3.107 4.507 248 HD13 LEU 31 HD13 LEU 31 -8.996 -2.623 3.064 249 HD21 LEU 31 HD21 LEU 31 -7.794 -0.444 5.895 250 HD22 LEU 31 HD22 LEU 31 -7.243 -1.638 4.719 251 HD23 LEU 31 HD23 LEU 31 -8.294 -2.128 6.050 252 H ALA 32 HN ALA 32 -9.948 2.828 3.770 253 HA ALA 32 HA ALA 32 -11.912 2.612 5.768 254 HB1 ALA 32 HB1 ALA 32 -10.062 4.215 5.852 255 HB2 ALA 32 HB2 ALA 32 -11.625 5.005 6.061 256 HB3 ALA 32 HB3 ALA 32 -10.786 5.105 4.513 257 H ASP 33 HN ASP 33 -11.964 3.906 2.514 258 HA ASP 33 HA ASP 33 -14.550 5.030 2.602 259 HB2 ASP 33 HB2 ASP 33 -12.833 5.548 0.870 260 HB3 ASP 33 HB1 ASP 33 -13.071 3.939 0.197 261 H TYR 34 HN TYR 34 -13.369 1.815 2.151 262 HA TYR 34 HA TYR 34 -16.055 0.833 1.485 263 HB2 TYR 34 HB2 TYR 34 -14.190 0.218 -0.035 264 HB3 TYR 34 HB1 TYR 34 -13.393 -0.589 1.307 265 HD1 TYR 34 HD1 TYR 34 -16.645 -0.603 -0.526 266 HD2 TYR 34 HD2 TYR 34 -13.713 -2.854 1.564 267 HE1 TYR 34 HE1 TYR 34 -17.870 -2.664 -1.039 268 HE2 TYR 34 HE2 TYR 34 -14.922 -4.924 1.049 269 HH TYR 34 HH TYR 34 -17.278 -5.593 0.501 270 HN1 NH2 35 HN1 NH2 35 -16.607 1.248 3.745 271 HN2 NH2 35 HN2 NH2 35 -16.214 0.063 4.938
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