NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
616340 | 5lo4 | 34033 | 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 13.536 -3.601 3.073 2 H2 ACE 0 HA2 ACE 0 14.952 -4.639 3.226 3 H3 ACE 0 HA3 ACE 0 14.429 -3.697 4.619 4 HA PRO 1 HA PRO 1 12.655 -5.356 1.394 5 HB2 PRO 1 HB2 PRO 1 10.997 -7.815 1.676 6 HB3 PRO 1 HB1 PRO 1 12.048 -7.313 0.337 7 HG2 PRO 1 HG2 PRO 1 12.770 -9.266 1.973 8 HG3 PRO 1 HG1 PRO 1 13.954 -8.101 1.341 9 HD2 PRO 1 HD2 PRO 1 12.729 -8.257 4.059 10 HD3 PRO 1 HD1 PRO 1 14.378 -7.796 3.583 11 HA PRO 2 HA PRO 2 9.021 -3.266 3.089 12 HB2 PRO 2 HB2 PRO 2 8.686 -2.634 0.196 13 HB3 PRO 2 HB1 PRO 2 8.701 -1.537 1.588 14 HG2 PRO 2 HG2 PRO 2 10.752 -1.676 -0.085 15 HG3 PRO 2 HG1 PRO 2 10.982 -1.425 1.656 16 HD2 PRO 2 HD2 PRO 2 11.437 -3.870 0.026 17 HD3 PRO 2 HD1 PRO 2 12.298 -3.293 1.467 18 H THR 3 HN THR 3 7.423 -4.683 3.596 19 HA THR 3 HA THR 3 6.350 -6.449 1.547 20 HB THR 3 HB THR 3 4.934 -7.276 3.529 21 HG1 THR 3 HG1 THR 3 5.631 -5.256 4.749 22 HG21 THR 3 HG21 THR 3 6.874 -8.486 2.624 23 HG22 THR 3 HG22 THR 3 6.757 -8.656 4.375 24 HG23 THR 3 HG23 THR 3 7.941 -7.555 3.673 25 H LYS 4 HN LYS 4 4.676 -5.863 0.350 26 HA LYS 4 HA LYS 4 3.079 -3.579 1.171 27 HB2 LYS 4 HB2 LYS 4 2.241 -3.512 -1.068 28 HB3 LYS 4 HB1 LYS 4 3.967 -3.832 -1.183 29 HG2 LYS 4 HG2 LYS 4 3.566 -6.147 -1.628 30 HG3 LYS 4 HG1 LYS 4 1.837 -5.945 -1.340 31 HD2 LYS 4 HD2 LYS 4 1.783 -4.339 -3.250 32 HD3 LYS 4 HD1 LYS 4 3.469 -4.747 -3.577 33 HE2 LYS 4 HE2 LYS 4 1.154 -6.680 -3.582 34 HE3 LYS 4 HE1 LYS 4 1.930 -6.002 -5.011 35 HZ1 LYS 4 HZ1 LYS 4 3.967 -7.109 -4.421 36 HZ2 LYS 4 HZ2 LYS 4 2.715 -8.243 -4.475 37 HZ3 LYS 4 HZ3 LYS 4 3.289 -7.693 -2.985 38 HA PRO 5 HA PRO 5 -0.502 -5.995 2.363 39 HB2 PRO 5 HB2 PRO 5 -2.451 -4.185 1.793 40 HB3 PRO 5 HB1 PRO 5 -1.379 -4.016 3.196 41 HG2 PRO 5 HG2 PRO 5 -1.224 -2.676 0.540 42 HG3 PRO 5 HG1 PRO 5 -0.986 -1.995 2.162 43 HD2 PRO 5 HD2 PRO 5 1.068 -2.666 0.544 44 HD3 PRO 5 HD1 PRO 5 1.169 -2.772 2.315 45 H THR 6 HN THR 6 -2.505 -6.879 1.400 46 HA THR 6 HA THR 6 -2.097 -7.401 -1.427 47 HB THR 6 HB THR 6 -2.634 -9.233 0.231 48 HG1 THR 6 HG1 THR 6 -2.962 -9.360 -2.119 49 HG21 THR 6 HG21 THR 6 -5.405 -8.057 0.037 50 HG22 THR 6 HG22 THR 6 -4.395 -8.082 1.482 51 HG23 THR 6 HG23 THR 6 -4.987 -9.593 0.793 52 H LYS 7 HN LYS 7 -3.887 -7.344 -2.934 53 HA LYS 7 HA LYS 7 -5.100 -4.802 -3.031 54 HB2 LYS 7 HB2 LYS 7 -5.814 -7.255 -4.642 55 HB3 LYS 7 HB1 LYS 7 -6.179 -5.590 -5.065 56 HG2 LYS 7 HG2 LYS 7 -3.413 -6.766 -4.842 57 HG3 LYS 7 HG1 LYS 7 -4.292 -6.500 -6.346 58 HD2 LYS 7 HD2 LYS 7 -3.477 -4.346 -4.389 59 HD3 LYS 7 HD1 LYS 7 -2.640 -4.731 -5.893 60 HE2 LYS 7 HE2 LYS 7 -5.513 -3.835 -5.709 61 HE3 LYS 7 HE1 LYS 7 -4.154 -2.773 -6.063 62 HZ1 LYS 7 HZ1 LYS 7 -4.939 -5.122 -7.698 63 HZ2 LYS 7 HZ2 LYS 7 -3.705 -4.022 -8.052 64 HZ3 LYS 7 HZ3 LYS 7 -5.318 -3.515 -8.066 65 HA PRO 8 HA PRO 8 -8.587 -5.549 -0.330 66 HB2 PRO 8 HB2 PRO 8 -9.600 -3.152 -1.785 67 HB3 PRO 8 HB1 PRO 8 -9.456 -3.438 -0.037 68 HG2 PRO 8 HG2 PRO 8 -7.781 -1.816 -1.292 69 HG3 PRO 8 HG1 PRO 8 -7.215 -2.887 0.007 70 HD2 PRO 8 HD2 PRO 8 -6.878 -3.162 -2.949 71 HD3 PRO 8 HD1 PRO 8 -5.756 -3.578 -1.634 72 H GLY 9 HN GLY 9 -10.224 -6.884 -0.656 73 HA2 GLY 9 HA2 GLY 9 -11.414 -7.048 -3.336 74 HA3 GLY 9 HA1 GLY 9 -11.519 -8.285 -2.092 75 H ASP 10 HN ASP 10 -12.723 -7.634 -0.095 76 HA ASP 10 HA ASP 10 -15.212 -6.338 -0.882 77 HB2 ASP 10 HB2 ASP 10 -16.190 -7.341 1.039 78 HB3 ASP 10 HB1 ASP 10 -15.122 -8.561 0.357 79 H ASN 11 HN ASN 11 -12.379 -5.744 0.922 80 HA ASN 11 HA ASN 11 -13.486 -3.551 2.450 81 HB2 ASN 11 HB2 ASN 11 -11.144 -3.266 3.259 82 HB3 ASN 11 HB1 ASN 11 -11.802 -4.870 3.553 83 HD21 ASN 11 HD21 ASN 11 -9.025 -3.897 3.332 84 HD22 ASN 11 HD22 ASN 11 -8.285 -4.873 2.118 85 H ALA 12 HN ALA 12 -13.037 -3.766 -0.624 86 HA ALA 12 HA ALA 12 -11.273 -1.582 -1.219 87 HB1 ALA 12 HB1 ALA 12 -13.191 -3.055 -3.015 88 HB2 ALA 12 HB2 ALA 12 -11.510 -3.502 -2.725 89 HB3 ALA 12 HB3 ALA 12 -11.893 -1.979 -3.530 90 H THR 13 HN THR 13 -13.713 -1.104 0.459 91 HA THR 13 HA THR 13 -15.585 0.431 -0.977 92 HB THR 13 HB THR 13 -15.941 1.534 1.320 93 HG1 THR 13 HG1 THR 13 -14.367 1.104 2.674 94 HG21 THR 13 HG21 THR 13 -17.086 -0.455 2.183 95 HG22 THR 13 HG22 THR 13 -16.208 -1.456 1.027 96 HG23 THR 13 HG23 THR 13 -17.359 -0.249 0.453 97 HA PRO 14 HA PRO 14 -13.509 3.859 -2.632 98 HB2 PRO 14 HB2 PRO 14 -15.605 5.435 -1.173 99 HB3 PRO 14 HB1 PRO 14 -15.055 5.582 -2.854 100 HG2 PRO 14 HG2 PRO 14 -17.320 4.321 -2.212 101 HG3 PRO 14 HG1 PRO 14 -16.297 3.813 -3.573 102 HD2 PRO 14 HD2 PRO 14 -16.781 2.459 -1.013 103 HD3 PRO 14 HD1 PRO 14 -16.112 1.809 -2.517 104 H GLU 15 HN GLU 15 -14.624 4.599 0.693 105 HA GLU 15 HA GLU 15 -12.681 6.615 1.084 106 HB2 GLU 15 HB2 GLU 15 -14.504 5.127 2.937 107 HB3 GLU 15 HB1 GLU 15 -13.280 6.214 3.574 108 HG2 GLU 15 HG2 GLU 15 -15.366 7.368 3.427 109 HG3 GLU 15 HG1 GLU 15 -14.261 8.042 2.237 110 H LYS 16 HN LYS 16 -12.773 3.212 2.014 111 HA LYS 16 HA LYS 16 -10.298 3.389 3.467 112 HB2 LYS 16 HB2 LYS 16 -12.199 1.812 4.016 113 HB3 LYS 16 HB1 LYS 16 -11.749 0.887 2.586 114 HG2 LYS 16 HG2 LYS 16 -9.618 0.354 3.528 115 HG3 LYS 16 HG1 LYS 16 -9.890 1.449 4.886 116 HD2 LYS 16 HD2 LYS 16 -11.877 0.038 5.494 117 HD3 LYS 16 HD1 LYS 16 -11.346 -1.118 4.271 118 HE2 LYS 16 HE2 LYS 16 -9.253 -1.443 5.435 119 HE3 LYS 16 HE1 LYS 16 -9.677 -0.196 6.606 120 HZ1 LYS 16 HZ1 LYS 16 -11.578 -1.589 7.274 121 HZ2 LYS 16 HZ2 LYS 16 -10.091 -2.340 7.550 122 HZ3 LYS 16 HZ3 LYS 16 -11.039 -2.808 6.231 123 H LEU 17 HN LEU 17 -11.355 2.564 0.278 124 HA LEU 17 HA LEU 17 -9.018 1.302 -0.673 125 HB2 LEU 17 HB2 LEU 17 -11.251 1.276 -1.778 126 HB3 LEU 17 HB1 LEU 17 -11.023 2.963 -2.197 127 HG LEU 17 HG LEU 17 -9.100 2.345 -3.606 128 HD11 LEU 17 HD11 LEU 17 -8.732 -0.041 -4.114 129 HD12 LEU 17 HD12 LEU 17 -9.864 -0.467 -2.829 130 HD13 LEU 17 HD13 LEU 17 -8.357 0.361 -2.440 131 HD21 LEU 17 HD21 LEU 17 -11.333 2.501 -4.569 132 HD22 LEU 17 HD22 LEU 17 -11.627 0.807 -4.173 133 HD23 LEU 17 HD23 LEU 17 -10.392 1.235 -5.359 134 H ALA 18 HN ALA 18 -10.022 4.641 -0.378 135 HA ALA 18 HA ALA 18 -7.883 5.811 -1.808 136 HB1 ALA 18 HB1 ALA 18 -9.573 6.971 0.404 137 HB2 ALA 18 HB2 ALA 18 -9.956 7.008 -1.316 138 HB3 ALA 18 HB3 ALA 18 -8.553 7.887 -0.707 139 H LYS 19 HN LYS 19 -8.401 5.089 1.621 140 HA LYS 19 HA LYS 19 -5.957 6.033 2.606 141 HB2 LYS 19 HB2 LYS 19 -7.716 5.410 4.144 142 HB3 LYS 19 HB1 LYS 19 -7.696 3.750 3.564 143 HG2 LYS 19 HG2 LYS 19 -5.432 3.466 4.433 144 HG3 LYS 19 HG1 LYS 19 -5.453 5.125 5.029 145 HD2 LYS 19 HD2 LYS 19 -7.261 4.601 6.546 146 HD3 LYS 19 HD1 LYS 19 -7.381 2.967 5.887 147 HE2 LYS 19 HE2 LYS 19 -5.134 2.467 6.671 148 HE3 LYS 19 HE1 LYS 19 -4.960 4.111 7.274 149 HZ1 LYS 19 HZ1 LYS 19 -6.952 2.136 8.250 150 HZ2 LYS 19 HZ2 LYS 19 -6.717 3.697 8.858 151 HZ3 LYS 19 HZ3 LYS 19 -5.505 2.533 9.030 152 HA 4PH 20 HA 4PH 20 -4.479 1.556 1.614 153 HB2 4PH 20 HB1 4PH 20 -6.474 1.318 -0.649 154 HB3 4PH 20 HB2 4PH 20 -6.521 0.436 0.869 155 HD2 4PH 20 HD2 4PH 20 -4.589 -1.135 1.387 156 HD1 4PH 20 HD1 4PH 20 -5.353 0.447 -2.482 157 HE2 4PH 20 HE2 4PH 20 -3.226 -2.920 0.394 158 HE1 4PH 20 HE1 4PH 20 -3.992 -1.337 -3.489 159 H33 4PH 20 H33 4PH 20 -1.914 -3.453 -1.476 160 H33A 4PH 20 H33A 4PH 20 -3.286 -4.089 -2.382 161 H33B 4PH 20 H33B 4PH 20 -2.272 -2.821 -3.081 162 H 4PH 20 HN 4PH 20 -6.875 2.927 1.211 163 H GLN 21 HN GLN 21 -5.524 3.503 -1.198 164 HA GLN 21 HA GLN 21 -3.151 3.266 -2.667 165 HB2 GLN 21 HB2 GLN 21 -5.224 5.457 -2.596 166 HB3 GLN 21 HB1 GLN 21 -3.891 5.435 -3.741 167 HG2 GLN 21 HG2 GLN 21 -5.908 3.225 -3.470 168 HG3 GLN 21 HG1 GLN 21 -6.048 4.555 -4.620 169 HE21 GLN 21 HE21 GLN 21 -4.258 1.680 -3.766 170 HE22 GLN 21 HE22 GLN 21 -3.453 1.496 -5.281 171 H ALA 22 HN ALA 22 -4.018 5.409 -0.037 172 HA ALA 22 HA ALA 22 -1.802 7.163 -0.277 173 HB1 ALA 22 HB1 ALA 22 -3.491 6.530 2.136 174 HB2 ALA 22 HB2 ALA 22 -3.844 7.765 0.928 175 HB3 ALA 22 HB3 ALA 22 -2.418 7.918 1.954 176 H ASP 23 HN ASP 23 -2.419 4.224 1.562 177 HA ASP 23 HA ASP 23 0.053 4.285 2.981 178 HB2 ASP 23 HB2 ASP 23 -1.948 3.031 3.771 179 HB3 ASP 23 HB1 ASP 23 -1.736 1.900 2.436 180 H LEU 24 HN LEU 24 -0.996 2.905 -0.077 181 HA LEU 24 HA LEU 24 1.344 1.418 -0.602 182 HB2 LEU 24 HB2 LEU 24 -0.883 2.467 -2.266 183 HB3 LEU 24 HB1 LEU 24 0.585 1.966 -3.086 184 HG LEU 24 HG LEU 24 -1.242 0.230 -2.943 185 HD11 LEU 24 HD11 LEU 24 0.284 -1.590 -2.512 186 HD12 LEU 24 HD12 LEU 24 1.384 -0.507 -1.661 187 HD13 LEU 24 HD13 LEU 24 1.123 -0.311 -3.393 188 HD21 LEU 24 HD21 LEU 24 -1.481 -0.989 -0.854 189 HD22 LEU 24 HD22 LEU 24 -1.959 0.698 -0.654 190 HD23 LEU 24 HD23 LEU 24 -0.395 0.146 -0.052 191 H ALA 25 HN ALA 25 0.561 4.797 -0.963 192 HA ALA 25 HA ALA 25 2.736 5.566 -2.567 193 HB1 ALA 25 HB1 ALA 25 1.374 7.146 -0.389 194 HB2 ALA 25 HB2 ALA 25 0.852 7.047 -2.069 195 HB3 ALA 25 HB3 ALA 25 2.393 7.804 -1.669 196 H LYS 26 HN LYS 26 2.427 5.052 0.905 197 HA LYS 26 HA LYS 26 5.040 5.929 1.581 198 HB2 LYS 26 HB2 LYS 26 3.022 4.180 2.977 199 HB3 LYS 26 HB1 LYS 26 4.618 4.459 3.655 200 HG2 LYS 26 HG2 LYS 26 2.668 6.649 2.970 201 HG3 LYS 26 HG1 LYS 26 2.847 5.936 4.574 202 HD2 LYS 26 HD2 LYS 26 5.190 6.638 4.625 203 HD3 LYS 26 HD1 LYS 26 5.017 7.345 3.020 204 HE2 LYS 26 HE2 LYS 26 3.500 8.187 5.486 205 HE3 LYS 26 HE1 LYS 26 4.877 9.035 4.790 206 HZ1 LYS 26 HZ1 LYS 26 3.560 9.343 2.755 207 HZ2 LYS 26 HZ2 LYS 26 2.850 10.078 4.098 208 HZ3 LYS 26 HZ3 LYS 26 2.232 8.622 3.512 209 HA 4PH 27 HA 4PH 27 5.932 1.237 1.159 210 HB2 4PH 27 HB1 4PH 27 3.477 0.909 -0.550 211 HB3 4PH 27 HB2 4PH 27 3.880 0.084 0.947 212 HD2 4PH 27 HD2 4PH 27 3.717 -0.229 -2.517 213 HD1 4PH 27 HD1 4PH 27 6.073 -1.395 0.826 214 HE2 4PH 27 HE2 4PH 27 4.608 -2.118 -3.805 215 HE1 4PH 27 HE1 4PH 27 6.968 -3.286 -0.464 216 H33 4PH 27 H33 4PH 27 6.374 -3.630 -3.981 217 H33A 4PH 27 H33A 4PH 27 7.336 -4.126 -2.585 218 H33B 4PH 27 H33B 4PH 27 5.692 -4.738 -2.797 219 H 4PH 27 HN 4PH 27 3.639 2.815 0.752 220 H GLN 28 HN GLN 28 4.688 2.831 -1.773 221 HA GLN 28 HA GLN 28 6.745 1.926 -3.474 222 HB2 GLN 28 HB2 GLN 28 4.888 4.298 -3.653 223 HB3 GLN 28 HB1 GLN 28 6.037 3.888 -4.922 224 HG2 GLN 28 HG2 GLN 28 4.959 1.737 -5.247 225 HG3 GLN 28 HG1 GLN 28 3.857 2.062 -3.910 226 HE21 GLN 28 HE21 GLN 28 2.074 1.813 -5.271 227 HE22 GLN 28 HE22 GLN 28 1.619 3.035 -6.404 228 H LYS 29 HN LYS 29 6.499 4.706 -1.352 229 HA LYS 29 HA LYS 29 8.808 6.072 -2.238 230 HB2 LYS 29 HB2 LYS 29 7.162 7.174 -0.821 231 HB3 LYS 29 HB1 LYS 29 7.460 6.025 0.473 232 HG2 LYS 29 HG2 LYS 29 9.751 6.881 0.688 233 HG3 LYS 29 HG1 LYS 29 9.414 8.061 -0.581 234 HD2 LYS 29 HD2 LYS 29 7.681 9.073 0.785 235 HD3 LYS 29 HD1 LYS 29 7.920 7.850 2.033 236 HE2 LYS 29 HE2 LYS 29 10.012 9.823 1.117 237 HE3 LYS 29 HE1 LYS 29 9.017 10.005 2.562 238 HZ1 LYS 29 HZ1 LYS 29 10.932 7.791 2.052 239 HZ2 LYS 29 HZ2 LYS 29 9.985 7.971 3.438 240 HZ3 LYS 29 HZ3 LYS 29 11.194 9.100 3.090 241 H ASP 30 HN ASP 30 8.270 3.637 0.265 242 HA ASP 30 HA ASP 30 11.006 3.616 1.119 243 HB2 ASP 30 HB2 ASP 30 9.175 3.033 2.661 244 HB3 ASP 30 HB1 ASP 30 8.778 1.637 1.667 245 H LEU 31 HN LEU 31 9.101 1.856 -1.205 246 HA LEU 31 HA LEU 31 10.856 -0.293 -1.673 247 HB2 LEU 31 HB2 LEU 31 8.410 0.203 -2.517 248 HB3 LEU 31 HB1 LEU 31 9.236 0.953 -3.865 249 HG LEU 31 HG LEU 31 8.506 -1.353 -4.343 250 HD11 LEU 31 HD11 LEU 31 10.407 -0.446 -5.553 251 HD12 LEU 31 HD12 LEU 31 10.605 -2.175 -5.266 252 HD13 LEU 31 HD13 LEU 31 11.496 -1.011 -4.286 253 HD21 LEU 31 HD21 LEU 31 9.540 -3.231 -3.266 254 HD22 LEU 31 HD22 LEU 31 8.786 -2.202 -2.045 255 HD23 LEU 31 HD23 LEU 31 10.533 -2.165 -2.276 256 H ALA 32 HN ALA 32 10.662 2.967 -2.981 257 HA ALA 32 HA ALA 32 12.629 2.798 -4.951 258 HB1 ALA 32 HB1 ALA 32 11.100 4.679 -4.761 259 HB2 ALA 32 HB2 ALA 32 12.774 5.232 -4.763 260 HB3 ALA 32 HB3 ALA 32 11.869 5.162 -3.251 261 H ASP 33 HN ASP 33 12.858 3.259 -1.500 262 HA ASP 33 HA ASP 33 15.644 3.856 -1.425 263 HB2 ASP 33 HB2 ASP 33 14.314 4.500 0.465 264 HB3 ASP 33 HB1 ASP 33 13.713 2.861 0.679 265 HA 4PH 34 HA 4PH 34 15.837 -0.824 -0.519 266 HB2 4PH 34 HB1 4PH 34 13.206 -1.391 -1.894 267 HB3 4PH 34 HB2 4PH 34 13.467 -1.361 -0.157 268 HD2 4PH 34 HD2 4PH 34 13.129 -3.453 -2.901 269 HD1 4PH 34 HD1 4PH 34 15.456 -2.962 0.629 270 HE2 4PH 34 HE2 4PH 34 13.651 -5.852 -2.918 271 HE1 4PH 34 HE1 4PH 34 15.979 -5.364 0.622 272 H33 4PH 34 H33 4PH 34 14.304 -7.653 -1.587 273 H33A 4PH 34 H33A 4PH 34 16.026 -7.296 -1.724 274 H33B 4PH 34 H33B 4PH 34 15.274 -7.446 -0.133 275 H 4PH 34 HN 4PH 34 13.734 0.928 -1.223 276 HN1 NH2 35 HN1 NH2 35 17.537 -1.206 -1.739 277 HN2 NH2 35 HN2 NH2 35 17.550 -1.396 -3.456 Start of MODEL 2 1 H1 ACE 0 HA1 ACE 0 15.191 -4.295 5.513 2 H2 ACE 0 HA2 ACE 0 14.580 -2.859 6.332 3 H3 ACE 0 HA3 ACE 0 13.810 -3.381 4.835 4 HA PRO 1 HA PRO 1 12.850 -5.436 3.895 5 HB2 PRO 1 HB2 PRO 1 11.134 -7.599 4.154 6 HB3 PRO 1 HB1 PRO 1 12.870 -7.728 3.811 7 HG2 PRO 1 HG2 PRO 1 11.431 -8.041 6.392 8 HG3 PRO 1 HG1 PRO 1 12.807 -8.958 5.741 9 HD2 PRO 1 HD2 PRO 1 13.141 -7.070 7.622 10 HD3 PRO 1 HD1 PRO 1 14.344 -7.344 6.344 11 HA PRO 2 HA PRO 2 9.183 -3.029 4.762 12 HB2 PRO 2 HB2 PRO 2 8.620 -2.384 2.147 13 HB3 PRO 2 HB1 PRO 2 9.854 -1.556 3.121 14 HG2 PRO 2 HG2 PRO 2 10.181 -3.658 1.053 15 HG3 PRO 2 HG1 PRO 2 11.189 -2.242 1.405 16 HD2 PRO 2 HD2 PRO 2 11.847 -4.764 2.188 17 HD3 PRO 2 HD1 PRO 2 12.340 -3.309 3.079 18 H THR 3 HN THR 3 7.226 -3.837 5.182 19 HA THR 3 HA THR 3 6.275 -6.196 3.876 20 HB THR 3 HB THR 3 4.218 -5.765 5.343 21 HG1 THR 3 HG1 THR 3 5.368 -3.432 5.643 22 HG21 THR 3 HG21 THR 3 5.365 -6.550 7.348 23 HG22 THR 3 HG22 THR 3 6.914 -6.065 6.664 24 HG23 THR 3 HG23 THR 3 5.987 -7.361 5.912 25 H LYS 4 HN LYS 4 5.024 -6.323 2.163 26 HA LYS 4 HA LYS 4 3.970 -3.882 0.990 27 HB2 LYS 4 HB2 LYS 4 3.741 -5.109 -1.034 28 HB3 LYS 4 HB1 LYS 4 5.267 -5.620 -0.327 29 HG2 LYS 4 HG2 LYS 4 4.132 -7.626 0.560 30 HG3 LYS 4 HG1 LYS 4 2.665 -7.120 -0.282 31 HD2 LYS 4 HD2 LYS 4 5.323 -7.752 -1.568 32 HD3 LYS 4 HD1 LYS 4 3.898 -8.789 -1.574 33 HE2 LYS 4 HE2 LYS 4 4.080 -6.038 -2.797 34 HE3 LYS 4 HE1 LYS 4 4.140 -7.561 -3.680 35 HZ1 LYS 4 HZ1 LYS 4 1.838 -6.566 -2.088 36 HZ2 LYS 4 HZ2 LYS 4 1.897 -8.045 -2.900 37 HZ3 LYS 4 HZ3 LYS 4 1.940 -6.603 -3.775 38 HA PRO 5 HA PRO 5 -0.233 -4.772 2.128 39 HB2 PRO 5 HB2 PRO 5 -1.488 -3.095 0.448 40 HB3 PRO 5 HB1 PRO 5 -0.506 -2.491 1.792 41 HG2 PRO 5 HG2 PRO 5 0.152 -2.662 -1.099 42 HG3 PRO 5 HG1 PRO 5 0.528 -1.388 0.078 43 HD2 PRO 5 HD2 PRO 5 2.297 -3.335 -0.737 44 HD3 PRO 5 HD1 PRO 5 2.416 -2.436 0.791 45 H THR 6 HN THR 6 -2.346 -5.380 1.110 46 HA THR 6 HA THR 6 -1.932 -6.955 -1.343 47 HB THR 6 HB THR 6 -2.100 -8.404 0.653 48 HG1 THR 6 HG1 THR 6 -4.503 -9.040 -0.487 49 HG21 THR 6 HG21 THR 6 -4.865 -7.231 0.921 50 HG22 THR 6 HG22 THR 6 -3.526 -7.012 2.048 51 HG23 THR 6 HG23 THR 6 -4.245 -8.607 1.830 52 H LYS 7 HN LYS 7 -3.661 -7.098 -2.782 53 HA LYS 7 HA LYS 7 -5.144 -4.732 -3.117 54 HB2 LYS 7 HB2 LYS 7 -5.333 -7.427 -4.446 55 HB3 LYS 7 HB1 LYS 7 -6.324 -6.058 -4.927 56 HG2 LYS 7 HG2 LYS 7 -3.314 -6.158 -4.982 57 HG3 LYS 7 HG1 LYS 7 -4.385 -6.310 -6.376 58 HD2 LYS 7 HD2 LYS 7 -5.288 -4.033 -5.798 59 HD3 LYS 7 HD1 LYS 7 -3.993 -3.902 -4.606 60 HE2 LYS 7 HE2 LYS 7 -3.621 -4.309 -7.572 61 HE3 LYS 7 HE1 LYS 7 -3.411 -2.789 -6.706 62 HZ1 LYS 7 HZ1 LYS 7 -1.827 -5.257 -6.251 63 HZ2 LYS 7 HZ2 LYS 7 -1.614 -3.785 -5.448 64 HZ3 LYS 7 HZ3 LYS 7 -1.302 -3.897 -7.104 65 HA PRO 8 HA PRO 8 -8.637 -5.714 -0.457 66 HB2 PRO 8 HB2 PRO 8 -9.653 -3.161 -1.524 67 HB3 PRO 8 HB1 PRO 8 -9.317 -3.621 0.157 68 HG2 PRO 8 HG2 PRO 8 -7.801 -1.855 -1.156 69 HG3 PRO 8 HG1 PRO 8 -7.118 -2.978 0.038 70 HD2 PRO 8 HD2 PRO 8 -7.049 -3.132 -2.953 71 HD3 PRO 8 HD1 PRO 8 -5.779 -3.517 -1.767 72 H GLY 9 HN GLY 9 -10.247 -6.995 -1.073 73 HA2 GLY 9 HA2 GLY 9 -11.412 -6.647 -3.753 74 HA3 GLY 9 HA1 GLY 9 -11.533 -8.098 -2.769 75 H ASP 10 HN ASP 10 -12.735 -7.808 -0.675 76 HA ASP 10 HA ASP 10 -15.244 -6.458 -1.230 77 HB2 ASP 10 HB2 ASP 10 -14.351 -8.279 1.006 78 HB3 ASP 10 HB1 ASP 10 -15.927 -7.498 0.981 79 H ASN 11 HN ASN 11 -12.454 -6.109 0.799 80 HA ASN 11 HA ASN 11 -13.625 -4.006 2.394 81 HB2 ASN 11 HB2 ASN 11 -11.407 -3.842 3.449 82 HB3 ASN 11 HB1 ASN 11 -12.013 -5.491 3.457 83 HD21 ASN 11 HD21 ASN 11 -9.279 -4.424 3.656 84 HD22 ASN 11 HD22 ASN 11 -8.386 -5.187 2.393 85 H ALA 12 HN ALA 12 -12.943 -3.988 -0.649 86 HA ALA 12 HA ALA 12 -11.130 -1.805 -0.976 87 HB1 ALA 12 HB1 ALA 12 -11.405 -3.569 -2.663 88 HB2 ALA 12 HB2 ALA 12 -11.677 -1.955 -3.326 89 HB3 ALA 12 HB3 ALA 12 -13.049 -3.004 -2.963 90 H THR 13 HN THR 13 -13.557 -1.361 0.683 91 HA THR 13 HA THR 13 -15.448 0.258 -0.562 92 HB THR 13 HB THR 13 -15.662 1.350 1.723 93 HG1 THR 13 HG1 THR 13 -14.246 0.850 3.231 94 HG21 THR 13 HG21 THR 13 -17.036 -0.549 1.051 95 HG22 THR 13 HG22 THR 13 -16.608 -0.656 2.758 96 HG23 THR 13 HG23 THR 13 -15.773 -1.662 1.575 97 HA PRO 14 HA PRO 14 -13.281 3.701 -2.205 98 HB2 PRO 14 HB2 PRO 14 -15.538 5.259 -1.003 99 HB3 PRO 14 HB1 PRO 14 -14.885 5.316 -2.651 100 HG2 PRO 14 HG2 PRO 14 -17.154 4.054 -2.116 101 HG3 PRO 14 HG1 PRO 14 -16.004 3.436 -3.322 102 HD2 PRO 14 HD2 PRO 14 -16.638 2.390 -0.621 103 HD3 PRO 14 HD1 PRO 14 -16.012 1.542 -2.046 104 H GLU 15 HN GLU 15 -14.565 4.035 1.075 105 HA GLU 15 HA GLU 15 -13.006 6.293 1.769 106 HB2 GLU 15 HB2 GLU 15 -14.390 4.236 3.483 107 HB3 GLU 15 HB1 GLU 15 -13.667 5.712 4.104 108 HG2 GLU 15 HG2 GLU 15 -15.213 7.040 2.777 109 HG3 GLU 15 HG1 GLU 15 -15.912 5.566 2.108 110 H LYS 16 HN LYS 16 -12.501 2.842 2.058 111 HA LYS 16 HA LYS 16 -10.039 3.202 3.559 112 HB2 LYS 16 HB2 LYS 16 -11.588 1.347 4.125 113 HB3 LYS 16 HB1 LYS 16 -11.346 0.674 2.515 114 HG2 LYS 16 HG2 LYS 16 -8.968 0.351 3.024 115 HG3 LYS 16 HG1 LYS 16 -9.240 0.994 4.644 116 HD2 LYS 16 HD2 LYS 16 -10.874 -0.822 5.044 117 HD3 LYS 16 HD1 LYS 16 -10.469 -1.491 3.462 118 HE2 LYS 16 HE2 LYS 16 -9.237 -2.676 5.158 119 HE3 LYS 16 HE1 LYS 16 -8.119 -1.708 4.199 120 HZ1 LYS 16 HZ1 LYS 16 -7.639 -1.546 6.561 121 HZ2 LYS 16 HZ2 LYS 16 -9.193 -0.964 6.864 122 HZ3 LYS 16 HZ3 LYS 16 -8.111 -0.043 5.948 123 H LEU 17 HN LEU 17 -11.172 2.464 0.361 124 HA LEU 17 HA LEU 17 -8.798 1.472 -0.766 125 HB2 LEU 17 HB2 LEU 17 -11.094 1.304 -1.732 126 HB3 LEU 17 HB1 LEU 17 -11.001 3.008 -2.129 127 HG LEU 17 HG LEU 17 -9.126 2.544 -3.651 128 HD11 LEU 17 HD11 LEU 17 -9.660 -0.331 -2.916 129 HD12 LEU 17 HD12 LEU 17 -8.204 0.589 -2.548 130 HD13 LEU 17 HD13 LEU 17 -8.606 0.213 -4.221 131 HD21 LEU 17 HD21 LEU 17 -11.404 2.570 -4.494 132 HD22 LEU 17 HD22 LEU 17 -11.583 0.860 -4.095 133 HD23 LEU 17 HD23 LEU 17 -10.442 1.361 -5.345 134 H ALA 18 HN ALA 18 -10.048 4.713 -0.313 135 HA ALA 18 HA ALA 18 -8.138 6.088 -1.868 136 HB1 ALA 18 HB1 ALA 18 -10.254 7.087 -1.166 137 HB2 ALA 18 HB2 ALA 18 -8.881 8.075 -0.663 138 HB3 ALA 18 HB3 ALA 18 -9.715 7.056 0.512 139 H LYS 19 HN LYS 19 -8.290 5.316 1.596 140 HA LYS 19 HA LYS 19 -5.788 6.485 2.236 141 HB2 LYS 19 HB2 LYS 19 -7.566 5.968 3.910 142 HB3 LYS 19 HB1 LYS 19 -7.217 4.256 3.700 143 HG2 LYS 19 HG2 LYS 19 -4.965 4.577 4.529 144 HG3 LYS 19 HG1 LYS 19 -5.242 6.314 4.673 145 HD2 LYS 19 HD2 LYS 19 -7.058 5.841 6.294 146 HD3 LYS 19 HD1 LYS 19 -6.652 4.126 6.198 147 HE2 LYS 19 HE2 LYS 19 -4.779 6.312 7.094 148 HE3 LYS 19 HE1 LYS 19 -5.661 5.228 8.164 149 HZ1 LYS 19 HZ1 LYS 19 -3.635 4.394 6.158 150 HZ2 LYS 19 HZ2 LYS 19 -4.478 3.362 7.199 151 HZ3 LYS 19 HZ3 LYS 19 -3.389 4.490 7.828 152 HA 4PH 20 HA 4PH 20 -4.403 1.918 1.445 153 HB2 4PH 20 HB1 4PH 20 -6.536 1.673 -0.682 154 HB3 4PH 20 HB2 4PH 20 -6.481 0.798 0.842 155 HD2 4PH 20 HD2 4PH 20 -4.438 -0.724 1.222 156 HD1 4PH 20 HD1 4PH 20 -5.639 0.730 -2.583 157 HE2 4PH 20 HE2 4PH 20 -3.174 -2.523 0.141 158 HE1 4PH 20 HE1 4PH 20 -4.374 -1.073 -3.679 159 H33 4PH 20 H33 4PH 20 -2.603 -2.525 -3.421 160 H33A 4PH 20 H33A 4PH 20 -2.047 -3.082 -1.841 161 H33B 4PH 20 H33B 4PH 20 -3.499 -3.776 -2.567 162 H 4PH 20 HN 4PH 20 -6.805 3.313 1.150 163 H GLN 21 HN GLN 21 -5.562 3.945 -1.241 164 HA GLN 21 HA GLN 21 -3.313 3.634 -2.898 165 HB2 GLN 21 HB2 GLN 21 -5.254 5.935 -2.648 166 HB3 GLN 21 HB1 GLN 21 -4.061 5.788 -3.932 167 HG2 GLN 21 HG2 GLN 21 -6.189 3.740 -3.376 168 HG3 GLN 21 HG1 GLN 21 -6.365 5.051 -4.540 169 HE21 GLN 21 HE21 GLN 21 -4.688 2.075 -3.808 170 HE22 GLN 21 HE22 GLN 21 -4.085 1.798 -5.401 171 H ALA 22 HN ALA 22 -3.920 5.758 -0.174 172 HA ALA 22 HA ALA 22 -1.562 7.337 -0.498 173 HB1 ALA 22 HB1 ALA 22 -3.496 8.147 0.757 174 HB2 ALA 22 HB2 ALA 22 -2.046 8.134 1.759 175 HB3 ALA 22 HB3 ALA 22 -3.262 6.868 1.948 176 H ASP 23 HN ASP 23 -2.433 4.440 1.254 177 HA ASP 23 HA ASP 23 -0.034 4.101 2.702 178 HB2 ASP 23 HB2 ASP 23 -2.044 2.873 3.304 179 HB3 ASP 23 HB1 ASP 23 -2.052 2.055 1.744 180 H LEU 24 HN LEU 24 -1.056 3.008 -0.507 181 HA LEU 24 HA LEU 24 1.244 1.529 -1.138 182 HB2 LEU 24 HB2 LEU 24 -0.888 2.857 -2.738 183 HB3 LEU 24 HB1 LEU 24 0.575 2.355 -3.568 184 HG LEU 24 HG LEU 24 -1.350 0.722 -3.632 185 HD11 LEU 24 HD11 LEU 24 1.251 -0.218 -2.425 186 HD12 LEU 24 HD12 LEU 24 0.934 0.049 -4.139 187 HD13 LEU 24 HD13 LEU 24 0.080 -1.229 -3.271 188 HD21 LEU 24 HD21 LEU 24 -1.676 -0.687 -1.668 189 HD22 LEU 24 HD22 LEU 24 -2.109 0.990 -1.338 190 HD23 LEU 24 HD23 LEU 24 -0.580 0.341 -0.745 191 H ALA 25 HN ALA 25 0.589 4.965 -1.265 192 HA ALA 25 HA ALA 25 2.889 5.712 -2.726 193 HB1 ALA 25 HB1 ALA 25 1.403 7.283 -0.622 194 HB2 ALA 25 HB2 ALA 25 0.997 7.226 -2.337 195 HB3 ALA 25 HB3 ALA 25 2.523 7.941 -1.815 196 H LYS 26 HN LYS 26 2.268 5.211 0.708 197 HA LYS 26 HA LYS 26 4.798 5.963 1.686 198 HB2 LYS 26 HB2 LYS 26 2.877 3.893 2.778 199 HB3 LYS 26 HB1 LYS 26 4.213 4.610 3.661 200 HG2 LYS 26 HG2 LYS 26 3.143 6.777 3.589 201 HG3 LYS 26 HG1 LYS 26 1.836 6.122 2.599 202 HD2 LYS 26 HD2 LYS 26 1.306 4.540 4.445 203 HD3 LYS 26 HD1 LYS 26 2.523 5.348 5.433 204 HE2 LYS 26 HE2 LYS 26 0.069 6.638 4.251 205 HE3 LYS 26 HE1 LYS 26 0.263 6.147 5.932 206 HZ1 LYS 26 HZ1 LYS 26 0.675 8.484 5.720 207 HZ2 LYS 26 HZ2 LYS 26 1.826 8.229 4.509 208 HZ3 LYS 26 HZ3 LYS 26 2.136 7.712 6.089 209 HA 4PH 27 HA 4PH 27 5.727 1.296 1.294 210 HB2 4PH 27 HB1 4PH 27 3.360 0.848 -0.515 211 HB3 4PH 27 HB2 4PH 27 3.663 0.151 1.069 212 HD2 4PH 27 HD2 4PH 27 3.621 -0.518 -2.318 213 HD1 4PH 27 HD1 4PH 27 5.963 -1.270 1.159 214 HE2 4PH 27 HE2 4PH 27 4.596 -2.486 -3.406 215 HE1 4PH 27 HE1 4PH 27 6.935 -3.251 0.071 216 H33 4PH 27 H33 4PH 27 7.279 -3.787 -2.888 217 H33A 4PH 27 H33A 4PH 27 6.644 -4.831 -1.616 218 H33B 4PH 27 H33B 4PH 27 5.678 -4.498 -3.059 219 H 4PH 27 HN 4PH 27 3.457 2.847 0.697 220 H GLN 28 HN GLN 28 4.631 2.702 -1.795 221 HA GLN 28 HA GLN 28 6.685 1.579 -3.357 222 HB2 GLN 28 HB2 GLN 28 5.018 4.061 -3.790 223 HB3 GLN 28 HB1 GLN 28 6.116 3.402 -4.998 224 HG2 GLN 28 HG2 GLN 28 4.828 1.374 -5.139 225 HG3 GLN 28 HG1 GLN 28 3.806 1.879 -3.795 226 HE21 GLN 28 HE21 GLN 28 2.313 3.542 -4.118 227 HE22 GLN 28 HE22 GLN 28 1.767 3.973 -5.697 228 H LYS 29 HN LYS 29 6.478 4.627 -1.606 229 HA LYS 29 HA LYS 29 8.873 5.765 -2.543 230 HB2 LYS 29 HB2 LYS 29 7.187 7.085 -1.381 231 HB3 LYS 29 HB1 LYS 29 7.425 6.148 0.085 232 HG2 LYS 29 HG2 LYS 29 9.720 6.991 0.243 233 HG3 LYS 29 HG1 LYS 29 9.455 7.951 -1.212 234 HD2 LYS 29 HD2 LYS 29 7.877 8.208 1.345 235 HD3 LYS 29 HD1 LYS 29 9.206 9.264 0.868 236 HE2 LYS 29 HE2 LYS 29 6.629 8.880 -0.654 237 HE3 LYS 29 HE1 LYS 29 7.012 10.253 0.380 238 HZ1 LYS 29 HZ1 LYS 29 8.427 9.487 -2.117 239 HZ2 LYS 29 HZ2 LYS 29 8.888 10.755 -1.100 240 HZ3 LYS 29 HZ3 LYS 29 7.405 10.818 -1.906 241 H ASP 30 HN ASP 30 8.164 3.741 0.273 242 HA ASP 30 HA ASP 30 10.844 3.838 1.265 243 HB2 ASP 30 HB2 ASP 30 8.930 3.451 2.765 244 HB3 ASP 30 HB1 ASP 30 8.607 1.918 1.962 245 H LEU 31 HN LEU 31 9.021 1.632 -0.773 246 HA LEU 31 HA LEU 31 10.915 -0.455 -0.880 247 HB2 LEU 31 HB2 LEU 31 8.436 -0.290 -1.743 248 HB3 LEU 31 HB1 LEU 31 9.184 0.281 -3.216 249 HG LEU 31 HG LEU 31 8.609 -2.126 -3.257 250 HD11 LEU 31 HD11 LEU 31 10.361 -1.310 -4.717 251 HD12 LEU 31 HD12 LEU 31 10.742 -2.931 -4.135 252 HD13 LEU 31 HD13 LEU 31 11.552 -1.527 -3.435 253 HD21 LEU 31 HD21 LEU 31 10.789 -2.421 -1.207 254 HD22 LEU 31 HD22 LEU 31 9.839 -3.711 -1.944 255 HD23 LEU 31 HD23 LEU 31 9.064 -2.545 -0.869 256 H ALA 32 HN ALA 32 10.455 2.474 -2.792 257 HA ALA 32 HA ALA 32 12.514 2.072 -4.656 258 HB1 ALA 32 HB1 ALA 32 10.765 3.753 -4.932 259 HB2 ALA 32 HB2 ALA 32 12.370 4.474 -5.050 260 HB3 ALA 32 HB3 ALA 32 11.424 4.663 -3.573 261 H ASP 33 HN ASP 33 12.500 3.321 -1.400 262 HA ASP 33 HA ASP 33 15.200 4.270 -1.458 263 HB2 ASP 33 HB2 ASP 33 13.674 5.285 0.102 264 HB3 ASP 33 HB1 ASP 33 13.293 3.727 0.822 265 HA 4PH 34 HA 4PH 34 15.901 0.174 0.864 266 HB2 4PH 34 HB1 4PH 34 13.388 -1.149 -0.175 267 HB3 4PH 34 HB2 4PH 34 13.611 -0.520 1.451 268 HD2 4PH 34 HD2 4PH 34 15.697 -1.504 2.727 269 HD1 4PH 34 HD1 4PH 34 13.717 -3.407 -0.525 270 HE2 4PH 34 HE2 4PH 34 16.575 -3.678 3.467 271 HE1 4PH 34 HE1 4PH 34 14.594 -5.583 0.208 272 H33 4PH 34 H33 4PH 34 15.434 -6.444 2.988 273 H33A 4PH 34 H33A 4PH 34 16.272 -6.637 1.447 274 H33B 4PH 34 H33B 4PH 34 17.077 -5.841 2.806 275 H 4PH 34 HN 4PH 34 13.599 1.347 -0.275 276 HN1 NH2 35 HN1 NH2 35 14.204 -0.647 -2.144 277 HN2 NH2 35 HN2 NH2 35 15.597 -1.255 -2.969 Start of MODEL 3 1 H1 ACE 0 HA1 ACE 0 14.967 -4.597 5.390 2 H2 ACE 0 HA2 ACE 0 14.158 -4.158 3.887 3 H3 ACE 0 HA3 ACE 0 15.494 -5.304 3.835 4 HA PRO 1 HA PRO 1 13.364 -5.592 1.857 5 HB2 PRO 1 HB2 PRO 1 11.711 -8.029 1.470 6 HB3 PRO 1 HB1 PRO 1 12.949 -7.325 0.410 7 HG2 PRO 1 HG2 PRO 1 13.405 -9.567 1.759 8 HG3 PRO 1 HG1 PRO 1 14.681 -8.355 1.500 9 HD2 PRO 1 HD2 PRO 1 13.074 -8.903 3.964 10 HD3 PRO 1 HD1 PRO 1 14.791 -8.470 3.804 11 HA PRO 2 HA PRO 2 9.555 -3.859 3.271 12 HB2 PRO 2 HB2 PRO 2 8.786 -2.635 0.914 13 HB3 PRO 2 HB1 PRO 2 9.982 -1.968 2.044 14 HG2 PRO 2 HG2 PRO 2 10.396 -3.373 -0.524 15 HG3 PRO 2 HG1 PRO 2 11.326 -2.063 0.223 16 HD2 PRO 2 HD2 PRO 2 12.136 -4.674 0.214 17 HD3 PRO 2 HD1 PRO 2 12.618 -3.493 1.445 18 H THR 3 HN THR 3 7.642 -4.809 3.545 19 HA THR 3 HA THR 3 6.693 -6.775 1.643 20 HB THR 3 HB THR 3 4.856 -7.079 3.361 21 HG1 THR 3 HG1 THR 3 5.433 -4.817 4.218 22 HG21 THR 3 HG21 THR 3 6.865 -8.495 3.309 23 HG22 THR 3 HG22 THR 3 6.285 -8.236 4.955 24 HG23 THR 3 HG23 THR 3 7.690 -7.349 4.365 25 H LYS 4 HN LYS 4 5.337 -6.293 0.042 26 HA LYS 4 HA LYS 4 4.096 -3.764 -0.221 27 HB2 LYS 4 HB2 LYS 4 3.043 -4.628 -2.211 28 HB3 LYS 4 HB1 LYS 4 4.679 -5.267 -2.151 29 HG2 LYS 4 HG2 LYS 4 3.837 -7.382 -1.313 30 HG3 LYS 4 HG1 LYS 4 2.193 -6.743 -1.330 31 HD2 LYS 4 HD2 LYS 4 3.961 -6.999 -3.760 32 HD3 LYS 4 HD1 LYS 4 2.735 -8.174 -3.290 33 HE2 LYS 4 HE2 LYS 4 1.034 -6.367 -3.429 34 HE3 LYS 4 HE1 LYS 4 2.287 -5.287 -4.039 35 HZ1 LYS 4 HZ1 LYS 4 1.391 -7.805 -5.335 36 HZ2 LYS 4 HZ2 LYS 4 2.593 -6.770 -5.925 37 HZ3 LYS 4 HZ3 LYS 4 0.990 -6.241 -5.834 38 HA PRO 5 HA PRO 5 0.395 -4.257 2.169 39 HB2 PRO 5 HB2 PRO 5 -1.265 -2.647 0.685 40 HB3 PRO 5 HB1 PRO 5 -0.081 -2.039 1.848 41 HG2 PRO 5 HG2 PRO 5 0.100 -2.212 -1.111 42 HG3 PRO 5 HG1 PRO 5 0.656 -0.937 -0.010 43 HD2 PRO 5 HD2 PRO 5 2.340 -2.737 -1.091 44 HD3 PRO 5 HD1 PRO 5 2.589 -2.059 0.535 45 H THR 6 HN THR 6 -1.708 -5.187 2.081 46 HA THR 6 HA THR 6 -1.940 -7.133 -0.062 47 HB THR 6 HB THR 6 -2.112 -7.861 2.305 48 HG1 THR 6 HG1 THR 6 -4.652 -8.413 1.317 49 HG21 THR 6 HG21 THR 6 -4.181 -7.432 3.551 50 HG22 THR 6 HG22 THR 6 -4.718 -6.339 2.277 51 HG23 THR 6 HG23 THR 6 -3.294 -5.942 3.237 52 H LYS 7 HN LYS 7 -3.499 -7.226 -1.548 53 HA LYS 7 HA LYS 7 -4.930 -4.891 -2.235 54 HB2 LYS 7 HB2 LYS 7 -5.179 -7.718 -3.254 55 HB3 LYS 7 HB1 LYS 7 -5.956 -6.327 -3.992 56 HG2 LYS 7 HG2 LYS 7 -2.979 -6.617 -3.661 57 HG3 LYS 7 HG1 LYS 7 -3.865 -7.070 -5.115 58 HD2 LYS 7 HD2 LYS 7 -3.739 -4.298 -3.914 59 HD3 LYS 7 HD1 LYS 7 -2.848 -4.854 -5.332 60 HE2 LYS 7 HE2 LYS 7 -5.847 -4.663 -5.066 61 HE3 LYS 7 HE1 LYS 7 -4.809 -3.583 -5.991 62 HZ1 LYS 7 HZ1 LYS 7 -4.212 -5.408 -7.425 63 HZ2 LYS 7 HZ2 LYS 7 -5.890 -5.243 -7.387 64 HZ3 LYS 7 HZ3 LYS 7 -5.145 -6.484 -6.517 65 HA PRO 8 HA PRO 8 -8.677 -5.627 0.153 66 HB2 PRO 8 HB2 PRO 8 -9.635 -3.235 -1.250 67 HB3 PRO 8 HB1 PRO 8 -9.376 -3.481 0.486 68 HG2 PRO 8 HG2 PRO 8 -7.834 -1.849 -0.983 69 HG3 PRO 8 HG1 PRO 8 -7.207 -2.762 0.404 70 HD2 PRO 8 HD2 PRO 8 -6.932 -3.350 -2.520 71 HD3 PRO 8 HD1 PRO 8 -5.731 -3.504 -1.213 72 H GLY 9 HN GLY 9 -10.357 -6.873 -0.467 73 HA2 GLY 9 HA2 GLY 9 -11.029 -6.944 -3.328 74 HA3 GLY 9 HA1 GLY 9 -11.419 -8.192 -2.157 75 H ASP 10 HN ASP 10 -12.940 -7.504 -0.408 76 HA ASP 10 HA ASP 10 -15.216 -6.173 -1.620 77 HB2 ASP 10 HB2 ASP 10 -14.906 -7.564 1.053 78 HB3 ASP 10 HB1 ASP 10 -16.410 -6.875 0.454 79 H ASN 11 HN ASN 11 -12.779 -5.610 0.782 80 HA ASN 11 HA ASN 11 -14.098 -3.264 1.843 81 HB2 ASN 11 HB2 ASN 11 -12.304 -3.088 3.384 82 HB3 ASN 11 HB1 ASN 11 -12.630 -4.807 3.226 83 HD21 ASN 11 HD21 ASN 11 -10.362 -2.269 2.722 84 HD22 ASN 11 HD22 ASN 11 -9.038 -3.260 2.239 85 H ALA 12 HN ALA 12 -12.878 -3.722 -1.011 86 HA ALA 12 HA ALA 12 -10.990 -1.586 -1.296 87 HB1 ALA 12 HB1 ALA 12 -12.497 -3.074 -3.437 88 HB2 ALA 12 HB2 ALA 12 -10.967 -3.596 -2.733 89 HB3 ALA 12 HB3 ALA 12 -11.049 -2.091 -3.654 90 H THR 13 HN THR 13 -13.725 -1.028 -0.238 91 HA THR 13 HA THR 13 -15.214 0.457 -2.117 92 HB THR 13 HB THR 13 -16.167 1.574 -0.058 93 HG1 THR 13 HG1 THR 13 -15.518 0.455 1.941 94 HG21 THR 13 HG21 THR 13 -16.106 -1.444 -0.034 95 HG22 THR 13 HG22 THR 13 -17.157 -0.448 -1.038 96 HG23 THR 13 HG23 THR 13 -17.331 -0.420 0.714 97 HA PRO 14 HA PRO 14 -12.804 4.073 -2.903 98 HB2 PRO 14 HB2 PRO 14 -15.337 5.537 -2.291 99 HB3 PRO 14 HB1 PRO 14 -14.271 5.678 -3.699 100 HG2 PRO 14 HG2 PRO 14 -16.585 4.390 -3.846 101 HG3 PRO 14 HG1 PRO 14 -15.146 3.838 -4.735 102 HD2 PRO 14 HD2 PRO 14 -16.444 2.655 -2.343 103 HD3 PRO 14 HD1 PRO 14 -15.473 1.878 -3.607 104 H GLU 15 HN GLU 15 -14.743 3.820 -0.023 105 HA GLU 15 HA GLU 15 -13.776 6.114 1.339 106 HB2 GLU 15 HB2 GLU 15 -15.001 3.582 2.440 107 HB3 GLU 15 HB1 GLU 15 -14.851 5.110 3.296 108 HG2 GLU 15 HG2 GLU 15 -16.434 6.155 1.909 109 HG3 GLU 15 HG1 GLU 15 -16.369 4.846 0.731 110 H LYS 16 HN LYS 16 -12.963 2.653 1.552 111 HA LYS 16 HA LYS 16 -10.800 3.232 3.406 112 HB2 LYS 16 HB2 LYS 16 -12.245 1.270 3.814 113 HB3 LYS 16 HB1 LYS 16 -11.750 0.587 2.266 114 HG2 LYS 16 HG2 LYS 16 -10.524 -0.504 3.995 115 HG3 LYS 16 HG1 LYS 16 -9.409 0.540 3.113 116 HD2 LYS 16 HD2 LYS 16 -9.810 2.276 4.902 117 HD3 LYS 16 HD1 LYS 16 -10.654 1.025 5.813 118 HE2 LYS 16 HE2 LYS 16 -7.779 0.959 4.915 119 HE3 LYS 16 HE1 LYS 16 -8.353 1.221 6.558 120 HZ1 LYS 16 HZ1 LYS 16 -8.639 -1.265 4.958 121 HZ2 LYS 16 HZ2 LYS 16 -9.336 -1.022 6.477 122 HZ3 LYS 16 HZ3 LYS 16 -7.656 -1.037 6.314 123 H LEU 17 HN LEU 17 -11.337 2.475 0.078 124 HA LEU 17 HA LEU 17 -8.802 1.547 -0.658 125 HB2 LEU 17 HB2 LEU 17 -10.885 1.448 -2.028 126 HB3 LEU 17 HB1 LEU 17 -10.721 3.166 -2.321 127 HG LEU 17 HG LEU 17 -8.632 2.775 -3.535 128 HD11 LEU 17 HD11 LEU 17 -7.886 0.792 -2.304 129 HD12 LEU 17 HD12 LEU 17 -7.910 0.502 -4.042 130 HD13 LEU 17 HD13 LEU 17 -9.196 -0.142 -3.021 131 HD21 LEU 17 HD21 LEU 17 -10.731 2.762 -4.756 132 HD22 LEU 17 HD22 LEU 17 -10.934 1.042 -4.416 133 HD23 LEU 17 HD23 LEU 17 -9.613 1.587 -5.452 134 H ALA 18 HN ALA 18 -10.081 4.750 -0.172 135 HA ALA 18 HA ALA 18 -8.009 6.244 -1.342 136 HB1 ALA 18 HB1 ALA 18 -10.184 7.196 -0.783 137 HB2 ALA 18 HB2 ALA 18 -8.880 8.110 -0.027 138 HB3 ALA 18 HB3 ALA 18 -9.842 6.985 0.933 139 H LYS 19 HN LYS 19 -8.493 5.015 1.938 140 HA LYS 19 HA LYS 19 -6.089 6.114 2.986 141 HB2 LYS 19 HB2 LYS 19 -7.936 5.443 4.455 142 HB3 LYS 19 HB1 LYS 19 -7.728 3.767 3.965 143 HG2 LYS 19 HG2 LYS 19 -5.476 3.769 4.932 144 HG3 LYS 19 HG1 LYS 19 -5.713 5.437 5.457 145 HD2 LYS 19 HD2 LYS 19 -7.580 4.738 6.864 146 HD3 LYS 19 HD1 LYS 19 -7.379 3.072 6.318 147 HE2 LYS 19 HE2 LYS 19 -6.351 3.343 8.488 148 HE3 LYS 19 HE1 LYS 19 -5.107 3.060 7.274 149 HZ1 LYS 19 HZ1 LYS 19 -4.638 5.420 7.239 150 HZ2 LYS 19 HZ2 LYS 19 -4.494 4.825 8.815 151 HZ3 LYS 19 HZ3 LYS 19 -5.861 5.714 8.370 152 HA 4PH 20 HA 4PH 20 -4.575 1.691 1.925 153 HB2 4PH 20 HB1 4PH 20 -6.517 1.466 -0.381 154 HB3 4PH 20 HB2 4PH 20 -6.599 0.574 1.132 155 HD2 4PH 20 HD2 4PH 20 -4.462 -0.834 1.699 156 HD1 4PH 20 HD1 4PH 20 -5.549 0.464 -2.197 157 HE2 4PH 20 HE2 4PH 20 -3.074 -2.605 0.726 158 HE1 4PH 20 HE1 4PH 20 -4.162 -1.308 -3.182 159 H33 4PH 20 H33 4PH 20 -3.255 -3.946 -1.961 160 H33A 4PH 20 H33A 4PH 20 -2.352 -2.692 -2.807 161 H33B 4PH 20 H33B 4PH 20 -1.869 -3.198 -1.185 162 H 4PH 20 HN 4PH 20 -6.969 3.077 1.463 163 H GLN 21 HN GLN 21 -5.535 3.924 -0.657 164 HA GLN 21 HA GLN 21 -3.239 3.678 -2.248 165 HB2 GLN 21 HB2 GLN 21 -5.031 6.070 -1.819 166 HB3 GLN 21 HB1 GLN 21 -3.807 5.960 -3.077 167 HG2 GLN 21 HG2 GLN 21 -6.248 4.229 -2.777 168 HG3 GLN 21 HG1 GLN 21 -5.971 5.471 -3.998 169 HE21 GLN 21 HE21 GLN 21 -5.254 2.248 -2.972 170 HE22 GLN 21 HE22 GLN 21 -4.457 1.740 -4.414 171 H ALA 22 HN ALA 22 -3.758 5.316 0.762 172 HA ALA 22 HA ALA 22 -1.448 6.977 0.684 173 HB1 ALA 22 HB1 ALA 22 -1.832 7.207 3.111 174 HB2 ALA 22 HB2 ALA 22 -3.071 5.954 3.008 175 HB3 ALA 22 HB3 ALA 22 -3.295 7.486 2.165 176 H ASP 23 HN ASP 23 -2.171 3.747 1.851 177 HA ASP 23 HA ASP 23 0.330 3.236 3.086 178 HB2 ASP 23 HB2 ASP 23 -1.942 1.906 3.198 179 HB3 ASP 23 HB1 ASP 23 -1.286 1.055 1.803 180 H LEU 24 HN LEU 24 -0.899 2.846 -0.185 181 HA LEU 24 HA LEU 24 1.344 1.541 -1.281 182 HB2 LEU 24 HB2 LEU 24 -0.902 3.137 -2.419 183 HB3 LEU 24 HB1 LEU 24 0.490 2.819 -3.435 184 HG LEU 24 HG LEU 24 -1.374 1.216 -3.766 185 HD11 LEU 24 HD11 LEU 24 0.919 0.588 -4.319 186 HD12 LEU 24 HD12 LEU 24 0.000 -0.796 -3.727 187 HD13 LEU 24 HD13 LEU 24 1.163 0.005 -2.674 188 HD21 LEU 24 HD21 LEU 24 -0.691 0.353 -0.964 189 HD22 LEU 24 HD22 LEU 24 -1.785 -0.484 -2.065 190 HD23 LEU 24 HD23 LEU 24 -2.188 1.129 -1.478 191 H ALA 25 HN ALA 25 0.594 4.946 -0.791 192 HA ALA 25 HA ALA 25 2.742 6.026 -2.239 193 HB1 ALA 25 HB1 ALA 25 1.394 7.124 0.226 194 HB2 ALA 25 HB2 ALA 25 0.869 7.373 -1.440 195 HB3 ALA 25 HB3 ALA 25 2.408 8.038 -0.892 196 H LYS 26 HN LYS 26 2.490 4.856 1.073 197 HA LYS 26 HA LYS 26 5.116 5.585 1.861 198 HB2 LYS 26 HB2 LYS 26 3.315 3.406 2.939 199 HB3 LYS 26 HB1 LYS 26 4.749 4.032 3.737 200 HG2 LYS 26 HG2 LYS 26 3.699 6.217 3.938 201 HG3 LYS 26 HG1 LYS 26 2.269 5.615 3.099 202 HD2 LYS 26 HD2 LYS 26 1.978 3.936 4.903 203 HD3 LYS 26 HD1 LYS 26 3.331 4.679 5.760 204 HE2 LYS 26 HE2 LYS 26 2.108 6.800 5.838 205 HE3 LYS 26 HE1 LYS 26 0.759 6.050 4.990 206 HZ1 LYS 26 HZ1 LYS 26 1.775 5.300 7.674 207 HZ2 LYS 26 HZ2 LYS 26 0.533 4.501 6.856 208 HZ3 LYS 26 HZ3 LYS 26 0.329 6.108 7.341 209 HA 4PH 27 HA 4PH 27 5.973 1.039 0.681 210 HB2 4PH 27 HB1 4PH 27 3.480 0.890 -1.008 211 HB3 4PH 27 HB2 4PH 27 3.870 -0.049 0.422 212 HD2 4PH 27 HD2 4PH 27 3.530 -0.244 -2.974 213 HD1 4PH 27 HD1 4PH 27 6.229 -1.405 0.108 214 HE2 4PH 27 HE2 4PH 27 4.391 -2.035 -4.412 215 HE1 4PH 27 HE1 4PH 27 7.094 -3.205 -1.329 216 H33 4PH 27 H33 4PH 27 7.107 -3.364 -4.357 217 H33A 4PH 27 H33A 4PH 27 6.611 -4.567 -3.163 218 H33B 4PH 27 H33B 4PH 27 5.494 -4.064 -4.439 219 H 4PH 27 HN 4PH 27 3.674 2.669 0.517 220 H GLN 28 HN GLN 28 4.638 2.969 -2.001 221 HA GLN 28 HA GLN 28 6.585 2.160 -3.876 222 HB2 GLN 28 HB2 GLN 28 4.820 4.612 -3.807 223 HB3 GLN 28 HB1 GLN 28 5.833 4.172 -5.179 224 HG2 GLN 28 HG2 GLN 28 4.603 2.064 -5.413 225 HG3 GLN 28 HG1 GLN 28 3.593 2.497 -4.037 226 HE21 GLN 28 HE21 GLN 28 3.544 5.333 -4.886 227 HE22 GLN 28 HE22 GLN 28 2.437 5.394 -6.206 228 H LYS 29 HN LYS 29 6.514 4.800 -1.546 229 HA LYS 29 HA LYS 29 8.883 6.068 -2.463 230 HB2 LYS 29 HB2 LYS 29 7.391 7.292 -1.014 231 HB3 LYS 29 HB1 LYS 29 7.536 6.075 0.246 232 HG2 LYS 29 HG2 LYS 29 9.927 6.651 0.477 233 HG3 LYS 29 HG1 LYS 29 9.707 7.927 -0.718 234 HD2 LYS 29 HD2 LYS 29 7.911 7.887 1.655 235 HD3 LYS 29 HD1 LYS 29 9.576 8.415 1.877 236 HE2 LYS 29 HE2 LYS 29 8.201 10.340 1.463 237 HE3 LYS 29 HE1 LYS 29 9.244 10.076 0.070 238 HZ1 LYS 29 HZ1 LYS 29 6.898 10.630 -0.471 239 HZ2 LYS 29 HZ2 LYS 29 6.431 9.152 0.199 240 HZ3 LYS 29 HZ3 LYS 29 7.440 9.184 -1.155 241 H ASP 30 HN ASP 30 8.237 3.643 0.034 242 HA ASP 30 HA ASP 30 10.951 3.500 0.904 243 HB2 ASP 30 HB2 ASP 30 9.078 2.929 2.400 244 HB3 ASP 30 HB1 ASP 30 8.681 1.550 1.379 245 H LEU 31 HN LEU 31 9.054 1.772 -1.472 246 HA LEU 31 HA LEU 31 10.815 -0.395 -1.882 247 HB2 LEU 31 HB2 LEU 31 8.380 0.017 -2.728 248 HB3 LEU 31 HB1 LEU 31 9.160 0.821 -4.072 249 HG LEU 31 HG LEU 31 8.484 -1.544 -4.511 250 HD11 LEU 31 HD11 LEU 31 10.558 -2.197 -5.613 251 HD12 LEU 31 HD12 LEU 31 11.434 -0.972 -4.693 252 HD13 LEU 31 HD13 LEU 31 10.204 -0.487 -5.861 253 HD21 LEU 31 HD21 LEU 31 9.042 -2.360 -2.238 254 HD22 LEU 31 HD22 LEU 31 10.752 -2.236 -2.661 255 HD23 LEU 31 HD23 LEU 31 9.705 -3.348 -3.540 256 H ALA 32 HN ALA 32 10.496 2.727 -3.539 257 HA ALA 32 HA ALA 32 12.728 2.451 -5.226 258 HB1 ALA 32 HB1 ALA 32 12.602 4.889 -5.449 259 HB2 ALA 32 HB2 ALA 32 11.487 4.950 -4.085 260 HB3 ALA 32 HB3 ALA 32 11.010 4.144 -5.577 261 H ASP 33 HN ASP 33 12.328 3.676 -1.970 262 HA ASP 33 HA ASP 33 14.919 4.668 -1.553 263 HB2 ASP 33 HB2 ASP 33 13.036 5.175 -0.054 264 HB3 ASP 33 HB1 ASP 33 12.987 3.494 0.463 265 HA 4PH 34 HA 4PH 34 15.843 0.291 0.078 266 HB2 4PH 34 HB1 4PH 34 13.607 -1.059 -1.451 267 HB3 4PH 34 HB2 4PH 34 13.549 -0.669 0.263 268 HD2 4PH 34 HD2 4PH 34 14.427 -3.122 -2.137 269 HD1 4PH 34 HD1 4PH 34 15.393 -1.667 1.742 270 HE2 4PH 34 HE2 4PH 34 15.482 -5.275 -1.599 271 HE1 4PH 34 HE1 4PH 34 16.452 -3.817 2.291 272 H33 4PH 34 H33 4PH 34 17.673 -5.851 0.416 273 H33A 4PH 34 H33A 4PH 34 16.534 -6.084 1.742 274 H33B 4PH 34 H33B 4PH 34 16.147 -6.673 0.122 275 H 4PH 34 HN 4PH 34 13.532 1.462 -1.055 276 HN1 NH2 35 HN1 NH2 35 14.668 0.636 -3.202 277 HN2 NH2 35 HN2 NH2 35 16.090 0.047 -3.988 Start of MODEL 4 1 H1 ACE 0 HA1 ACE 0 14.617 -2.394 5.829 2 H2 ACE 0 HA2 ACE 0 13.665 -0.973 6.252 3 H3 ACE 0 HA3 ACE 0 13.338 -1.797 4.730 4 HA PRO 1 HA PRO 1 12.823 -4.010 3.922 5 HB2 PRO 1 HB2 PRO 1 11.389 -6.370 4.089 6 HB3 PRO 1 HB1 PRO 1 13.161 -6.270 4.166 7 HG2 PRO 1 HG2 PRO 1 11.186 -6.522 6.378 8 HG3 PRO 1 HG1 PRO 1 12.776 -7.295 6.181 9 HD2 PRO 1 HD2 PRO 1 12.426 -5.179 7.813 10 HD3 PRO 1 HD1 PRO 1 13.930 -5.418 6.897 11 HA PRO 2 HA PRO 2 8.701 -2.242 3.639 12 HB2 PRO 2 HB2 PRO 2 8.735 -1.880 0.919 13 HB3 PRO 2 HB1 PRO 2 9.530 -0.773 2.060 14 HG2 PRO 2 HG2 PRO 2 10.705 -2.918 0.380 15 HG3 PRO 2 HG1 PRO 2 11.342 -1.315 0.789 16 HD2 PRO 2 HD2 PRO 2 12.190 -3.605 1.994 17 HD3 PRO 2 HD1 PRO 2 12.204 -2.021 2.795 18 H THR 3 HN THR 3 6.908 -3.448 3.689 19 HA THR 3 HA THR 3 6.805 -5.885 2.074 20 HB THR 3 HB THR 3 4.783 -6.375 3.582 21 HG1 THR 3 HG1 THR 3 5.885 -4.786 5.553 22 HG21 THR 3 HG21 THR 3 6.957 -7.498 3.791 23 HG22 THR 3 HG22 THR 3 6.200 -7.240 5.362 24 HG23 THR 3 HG23 THR 3 7.523 -6.198 4.838 25 H LYS 4 HN LYS 4 5.462 -6.085 0.414 26 HA LYS 4 HA LYS 4 3.964 -3.856 -0.497 27 HB2 LYS 4 HB2 LYS 4 3.295 -5.281 -2.368 28 HB3 LYS 4 HB1 LYS 4 5.021 -5.404 -2.064 29 HG2 LYS 4 HG2 LYS 4 4.634 -7.524 -0.874 30 HG3 LYS 4 HG1 LYS 4 2.919 -7.401 -1.273 31 HD2 LYS 4 HD2 LYS 4 3.452 -7.466 -3.649 32 HD3 LYS 4 HD1 LYS 4 5.176 -7.514 -3.277 33 HE2 LYS 4 HE2 LYS 4 4.477 -9.739 -3.788 34 HE3 LYS 4 HE1 LYS 4 4.780 -9.650 -2.056 35 HZ1 LYS 4 HZ1 LYS 4 2.751 -10.859 -2.541 36 HZ2 LYS 4 HZ2 LYS 4 2.112 -9.519 -3.350 37 HZ3 LYS 4 HZ3 LYS 4 2.403 -9.443 -1.688 38 HA PRO 5 HA PRO 5 0.158 -4.662 1.652 39 HB2 PRO 5 HB2 PRO 5 -1.400 -2.935 0.248 40 HB3 PRO 5 HB1 PRO 5 -0.236 -2.401 1.469 41 HG2 PRO 5 HG2 PRO 5 0.012 -2.418 -1.493 42 HG3 PRO 5 HG1 PRO 5 0.524 -1.191 -0.319 43 HD2 PRO 5 HD2 PRO 5 2.236 -2.963 -1.445 44 HD3 PRO 5 HD1 PRO 5 2.470 -2.287 0.184 45 H THR 6 HN THR 6 -1.999 -5.468 1.237 46 HA THR 6 HA THR 6 -2.025 -7.180 -1.143 47 HB THR 6 HB THR 6 -2.099 -8.346 1.017 48 HG1 THR 6 HG1 THR 6 -3.322 -9.767 0.065 49 HG21 THR 6 HG21 THR 6 -4.704 -6.882 1.424 50 HG22 THR 6 HG22 THR 6 -3.230 -6.683 2.370 51 HG23 THR 6 HG23 THR 6 -4.113 -8.207 2.425 52 H LYS 7 HN LYS 7 -3.774 -7.301 -2.500 53 HA LYS 7 HA LYS 7 -5.264 -4.959 -2.938 54 HB2 LYS 7 HB2 LYS 7 -5.759 -7.756 -3.964 55 HB3 LYS 7 HB1 LYS 7 -6.513 -6.304 -4.600 56 HG2 LYS 7 HG2 LYS 7 -3.563 -6.907 -4.638 57 HG3 LYS 7 HG1 LYS 7 -4.667 -7.084 -6.000 58 HD2 LYS 7 HD2 LYS 7 -3.876 -4.525 -4.605 59 HD3 LYS 7 HD1 LYS 7 -3.473 -5.017 -6.249 60 HE2 LYS 7 HE2 LYS 7 -6.217 -4.348 -5.184 61 HE3 LYS 7 HE1 LYS 7 -5.250 -3.378 -6.291 62 HZ1 LYS 7 HZ1 LYS 7 -6.940 -4.598 -7.480 63 HZ2 LYS 7 HZ2 LYS 7 -6.374 -6.066 -6.866 64 HZ3 LYS 7 HZ3 LYS 7 -5.411 -5.167 -7.923 65 HA PRO 8 HA PRO 8 -8.598 -5.636 0.026 66 HB2 PRO 8 HB2 PRO 8 -9.712 -3.252 -1.315 67 HB3 PRO 8 HB1 PRO 8 -9.310 -3.493 0.397 68 HG2 PRO 8 HG2 PRO 8 -7.872 -1.888 -1.174 69 HG3 PRO 8 HG1 PRO 8 -7.127 -2.852 0.119 70 HD2 PRO 8 HD2 PRO 8 -7.156 -3.354 -2.833 71 HD3 PRO 8 HD1 PRO 8 -5.843 -3.595 -1.654 72 H GLY 9 HN GLY 9 -10.428 -6.782 -0.237 73 HA2 GLY 9 HA2 GLY 9 -11.436 -7.122 -2.978 74 HA3 GLY 9 HA1 GLY 9 -11.700 -8.239 -1.648 75 H ASP 10 HN ASP 10 -13.015 -7.349 0.188 76 HA ASP 10 HA ASP 10 -15.385 -6.046 -0.894 77 HB2 ASP 10 HB2 ASP 10 -15.717 -7.990 0.548 78 HB3 ASP 10 HB1 ASP 10 -14.824 -7.209 1.851 79 H ASN 11 HN ASN 11 -12.742 -5.436 1.257 80 HA ASN 11 HA ASN 11 -13.810 -2.975 2.291 81 HB2 ASN 11 HB2 ASN 11 -11.604 -2.738 3.384 82 HB3 ASN 11 HB1 ASN 11 -12.346 -4.298 3.711 83 HD21 ASN 11 HD21 ASN 11 -9.535 -3.465 3.802 84 HD22 ASN 11 HD22 ASN 11 -8.694 -4.536 2.744 85 H ALA 12 HN ALA 12 -12.971 -3.621 -0.676 86 HA ALA 12 HA ALA 12 -11.094 -1.545 -1.293 87 HB1 ALA 12 HB1 ALA 12 -12.896 -3.104 -3.135 88 HB2 ALA 12 HB2 ALA 12 -11.276 -3.589 -2.638 89 HB3 ALA 12 HB3 ALA 12 -11.502 -2.131 -3.608 90 H THR 13 HN THR 13 -13.636 -0.861 0.097 91 HA THR 13 HA THR 13 -15.310 0.608 -1.653 92 HB THR 13 HB THR 13 -16.001 1.778 0.502 93 HG1 THR 13 HG1 THR 13 -14.987 -0.103 2.136 94 HG21 THR 13 HG21 THR 13 -17.185 -0.154 -0.437 95 HG22 THR 13 HG22 THR 13 -17.201 -0.169 1.325 96 HG23 THR 13 HG23 THR 13 -16.108 -1.235 0.444 97 HA PRO 14 HA PRO 14 -13.060 4.114 -2.963 98 HB2 PRO 14 HB2 PRO 14 -15.282 5.668 -1.679 99 HB3 PRO 14 HB1 PRO 14 -14.568 5.853 -3.292 100 HG2 PRO 14 HG2 PRO 14 -16.905 4.617 -2.910 101 HG3 PRO 14 HG1 PRO 14 -15.765 4.136 -4.186 102 HD2 PRO 14 HD2 PRO 14 -16.504 2.704 -1.728 103 HD3 PRO 14 HD1 PRO 14 -15.715 2.093 -3.190 104 H GLU 15 HN GLU 15 -14.451 4.449 0.301 105 HA GLU 15 HA GLU 15 -12.614 6.473 1.099 106 HB2 GLU 15 HB2 GLU 15 -14.454 4.696 2.700 107 HB3 GLU 15 HB1 GLU 15 -13.533 6.028 3.384 108 HG2 GLU 15 HG2 GLU 15 -14.724 7.620 2.073 109 HG3 GLU 15 HG1 GLU 15 -15.503 6.344 1.142 110 H LYS 16 HN LYS 16 -12.796 2.985 1.786 111 HA LYS 16 HA LYS 16 -10.401 2.997 3.365 112 HB2 LYS 16 HB2 LYS 16 -12.176 1.344 3.754 113 HB3 LYS 16 HB1 LYS 16 -11.945 0.698 2.133 114 HG2 LYS 16 HG2 LYS 16 -10.898 -0.775 3.680 115 HG3 LYS 16 HG1 LYS 16 -9.628 0.066 2.793 116 HD2 LYS 16 HD2 LYS 16 -9.255 1.554 4.659 117 HD3 LYS 16 HD1 LYS 16 -10.616 0.847 5.535 118 HE2 LYS 16 HE2 LYS 16 -9.456 -1.302 5.603 119 HE3 LYS 16 HE1 LYS 16 -8.103 -0.608 4.714 120 HZ1 LYS 16 HZ1 LYS 16 -9.017 0.170 7.427 121 HZ2 LYS 16 HZ2 LYS 16 -7.792 0.954 6.571 122 HZ3 LYS 16 HZ3 LYS 16 -7.594 -0.655 7.041 123 H LEU 17 HN LEU 17 -11.240 2.526 0.041 124 HA LEU 17 HA LEU 17 -8.826 1.368 -0.862 125 HB2 LEU 17 HB2 LEU 17 -10.991 1.384 -2.100 126 HB3 LEU 17 HB1 LEU 17 -10.768 3.099 -2.385 127 HG LEU 17 HG LEU 17 -8.773 2.625 -3.730 128 HD11 LEU 17 HD11 LEU 17 -9.458 -0.265 -3.214 129 HD12 LEU 17 HD12 LEU 17 -8.055 0.589 -2.578 130 HD13 LEU 17 HD13 LEU 17 -8.211 0.323 -4.313 131 HD21 LEU 17 HD21 LEU 17 -11.182 0.995 -4.520 132 HD22 LEU 17 HD22 LEU 17 -9.923 1.579 -5.610 133 HD23 LEU 17 HD23 LEU 17 -10.980 2.727 -4.786 134 H ALA 18 HN ALA 18 -9.938 4.658 -0.395 135 HA ALA 18 HA ALA 18 -7.751 6.002 -1.554 136 HB1 ALA 18 HB1 ALA 18 -9.559 6.880 0.697 137 HB2 ALA 18 HB2 ALA 18 -9.863 7.112 -1.023 138 HB3 ALA 18 HB3 ALA 18 -8.506 7.932 -0.250 139 H LYS 19 HN LYS 19 -8.427 4.950 1.755 140 HA LYS 19 HA LYS 19 -6.024 5.791 2.927 141 HB2 LYS 19 HB2 LYS 19 -7.979 5.047 4.226 142 HB3 LYS 19 HB1 LYS 19 -7.751 3.407 3.635 143 HG2 LYS 19 HG2 LYS 19 -6.891 3.565 5.866 144 HG3 LYS 19 HG1 LYS 19 -5.546 3.350 4.743 145 HD2 LYS 19 HD2 LYS 19 -5.104 5.757 4.816 146 HD3 LYS 19 HD1 LYS 19 -6.446 5.970 5.940 147 HE2 LYS 19 HE2 LYS 19 -5.305 4.518 7.555 148 HE3 LYS 19 HE1 LYS 19 -3.958 4.337 6.432 149 HZ1 LYS 19 HZ1 LYS 19 -4.858 6.876 7.678 150 HZ2 LYS 19 HZ2 LYS 19 -3.596 6.733 6.564 151 HZ3 LYS 19 HZ3 LYS 19 -3.467 6.006 8.082 152 HA 4PH 20 HA 4PH 20 -4.542 1.445 1.561 153 HB2 4PH 20 HB1 4PH 20 -6.503 1.382 -0.739 154 HB3 4PH 20 HB2 4PH 20 -6.583 0.406 0.719 155 HD2 4PH 20 HD2 4PH 20 -5.572 0.477 -2.626 156 HD1 4PH 20 HD1 4PH 20 -4.493 -1.097 1.169 157 HE2 4PH 20 HE2 4PH 20 -4.257 -1.282 -3.735 158 HE1 4PH 20 HE1 4PH 20 -3.189 -2.858 0.071 159 H33 4PH 20 H33 4PH 20 -2.042 -3.412 -1.876 160 H33A 4PH 20 H33A 4PH 20 -3.470 -4.015 -2.716 161 H33B 4PH 20 H33B 4PH 20 -2.482 -2.747 -3.449 162 H 4PH 20 HN 4PH 20 -6.900 2.918 1.132 163 H GLN 21 HN GLN 21 -5.474 3.769 -0.960 164 HA GLN 21 HA GLN 21 -3.149 3.550 -2.520 165 HB2 GLN 21 HB2 GLN 21 -4.995 5.906 -2.120 166 HB3 GLN 21 HB1 GLN 21 -3.747 5.821 -3.357 167 HG2 GLN 21 HG2 GLN 21 -6.082 3.941 -3.094 168 HG3 GLN 21 HG1 GLN 21 -5.958 5.275 -4.242 169 HE21 GLN 21 HE21 GLN 21 -4.755 2.119 -3.374 170 HE22 GLN 21 HE22 GLN 21 -3.999 1.772 -4.884 171 H ALA 22 HN ALA 22 -3.850 5.390 0.378 172 HA ALA 22 HA ALA 22 -1.490 6.948 0.405 173 HB1 ALA 22 HB1 ALA 22 -3.445 7.507 1.750 174 HB2 ALA 22 HB2 ALA 22 -2.016 7.320 2.765 175 HB3 ALA 22 HB3 ALA 22 -3.224 6.036 2.695 176 H ASP 23 HN ASP 23 -2.322 3.759 1.602 177 HA ASP 23 HA ASP 23 0.126 3.250 2.960 178 HB2 ASP 23 HB2 ASP 23 -2.060 1.956 3.225 179 HB3 ASP 23 HB1 ASP 23 -1.653 1.154 1.711 180 H LEU 24 HN LEU 24 -1.027 2.627 -0.326 181 HA LEU 24 HA LEU 24 1.244 1.346 -1.334 182 HB2 LEU 24 HB2 LEU 24 -0.906 3.001 -2.564 183 HB3 LEU 24 HB1 LEU 24 0.530 2.676 -3.516 184 HG LEU 24 HG LEU 24 -1.380 1.117 -3.927 185 HD11 LEU 24 HD11 LEU 24 0.882 0.496 -4.526 186 HD12 LEU 24 HD12 LEU 24 0.008 -0.910 -3.913 187 HD13 LEU 24 HD13 LEU 24 1.183 -0.087 -2.888 188 HD21 LEU 24 HD21 LEU 24 -0.712 0.178 -1.146 189 HD22 LEU 24 HD22 LEU 24 -1.764 -0.663 -2.283 190 HD23 LEU 24 HD23 LEU 24 -2.220 0.925 -1.666 191 H ALA 25 HN ALA 25 0.532 4.778 -0.936 192 HA ALA 25 HA ALA 25 2.811 5.791 -2.204 193 HB1 ALA 25 HB1 ALA 25 2.428 7.816 -0.899 194 HB2 ALA 25 HB2 ALA 25 1.320 6.935 0.152 195 HB3 ALA 25 HB3 ALA 25 0.915 7.183 -1.546 196 H LYS 26 HN LYS 26 2.299 4.598 1.071 197 HA LYS 26 HA LYS 26 4.847 5.303 2.086 198 HB2 LYS 26 HB2 LYS 26 2.933 3.122 2.939 199 HB3 LYS 26 HB1 LYS 26 4.347 3.623 3.851 200 HG2 LYS 26 HG2 LYS 26 3.384 5.865 4.092 201 HG3 LYS 26 HG1 LYS 26 1.959 5.335 3.198 202 HD2 LYS 26 HD2 LYS 26 1.532 3.634 4.921 203 HD3 LYS 26 HD1 LYS 26 2.936 4.208 5.821 204 HE2 LYS 26 HE2 LYS 26 1.876 6.423 6.001 205 HE3 LYS 26 HE1 LYS 26 0.458 5.795 5.168 206 HZ1 LYS 26 HZ1 LYS 26 1.504 4.910 7.800 207 HZ2 LYS 26 HZ2 LYS 26 0.223 4.169 6.984 208 HZ3 LYS 26 HZ3 LYS 26 0.074 5.767 7.515 209 HA 4PH 27 HA 4PH 27 5.902 0.874 0.748 210 HB2 4PH 27 HB1 4PH 27 3.536 0.699 -1.126 211 HB3 4PH 27 HB2 4PH 27 3.811 -0.236 0.333 212 HD2 4PH 27 HD2 4PH 27 3.754 -0.464 -3.065 213 HD1 4PH 27 HD1 4PH 27 6.238 -1.508 0.228 214 HE2 4PH 27 HE2 4PH 27 4.791 -2.241 -4.411 215 HE1 4PH 27 HE1 4PH 27 7.276 -3.290 -1.112 216 H33 4PH 27 H33 4PH 27 7.550 -3.463 -4.119 217 H33A 4PH 27 H33A 4PH 27 6.999 -4.677 -2.962 218 H33B 4PH 27 H33B 4PH 27 5.978 -4.225 -4.333 219 H 4PH 27 HN 4PH 27 3.569 2.475 0.452 220 H GLN 28 HN GLN 28 4.612 2.817 -1.933 221 HA GLN 28 HA GLN 28 6.647 2.196 -3.770 222 HB2 GLN 28 HB2 GLN 28 4.846 4.620 -3.604 223 HB3 GLN 28 HB1 GLN 28 5.878 4.248 -4.978 224 HG2 GLN 28 HG2 GLN 28 4.632 2.243 -5.443 225 HG3 GLN 28 HG1 GLN 28 3.689 2.433 -3.967 226 HE21 GLN 28 HE21 GLN 28 2.776 2.254 -6.722 227 HE22 GLN 28 HE22 GLN 28 1.879 3.695 -7.029 228 H LYS 29 HN LYS 29 6.320 4.793 -1.418 229 HA LYS 29 HA LYS 29 8.555 6.301 -2.260 230 HB2 LYS 29 HB2 LYS 29 6.742 7.216 -0.875 231 HB3 LYS 29 HB1 LYS 29 7.222 6.171 0.452 232 HG2 LYS 29 HG2 LYS 29 9.350 7.328 0.620 233 HG3 LYS 29 HG1 LYS 29 8.913 8.350 -0.746 234 HD2 LYS 29 HD2 LYS 29 7.453 8.218 1.890 235 HD3 LYS 29 HD1 LYS 29 8.565 9.495 1.397 236 HE2 LYS 29 HE2 LYS 29 5.975 8.784 0.017 237 HE3 LYS 29 HE1 LYS 29 6.216 10.147 1.103 238 HZ1 LYS 29 HZ1 LYS 29 7.571 9.743 -1.508 239 HZ2 LYS 29 HZ2 LYS 29 7.855 11.030 -0.453 240 HZ3 LYS 29 HZ3 LYS 29 6.341 10.856 -1.181 241 H ASP 30 HN ASP 30 8.159 3.719 0.116 242 HA ASP 30 HA ASP 30 10.876 3.988 1.052 243 HB2 ASP 30 HB2 ASP 30 8.991 3.237 2.533 244 HB3 ASP 30 HB1 ASP 30 8.943 1.731 1.622 245 H LEU 31 HN LEU 31 9.113 1.887 -1.146 246 HA LEU 31 HA LEU 31 11.086 -0.074 -1.524 247 HB2 LEU 31 HB2 LEU 31 8.581 0.080 -2.293 248 HB3 LEU 31 HB1 LEU 31 9.258 0.821 -3.725 249 HG LEU 31 HG LEU 31 8.761 -1.599 -3.972 250 HD11 LEU 31 HD11 LEU 31 10.890 -2.218 -5.013 251 HD12 LEU 31 HD12 LEU 31 11.660 -0.837 -4.231 252 HD13 LEU 31 HD13 LEU 31 10.392 -0.578 -5.431 253 HD21 LEU 31 HD21 LEU 31 10.111 -3.244 -2.874 254 HD22 LEU 31 HD22 LEU 31 9.358 -2.217 -1.652 255 HD23 LEU 31 HD23 LEU 31 11.059 -1.995 -2.070 256 H ALA 32 HN ALA 32 10.506 3.014 -3.121 257 HA ALA 32 HA ALA 32 12.454 2.786 -5.130 258 HB1 ALA 32 HB1 ALA 32 10.658 4.439 -5.182 259 HB2 ALA 32 HB2 ALA 32 12.238 5.208 -5.348 260 HB3 ALA 32 HB3 ALA 32 11.384 5.270 -3.806 261 H ASP 33 HN ASP 33 12.638 3.755 -1.794 262 HA ASP 33 HA ASP 33 15.342 4.762 -2.039 263 HB2 ASP 33 HB2 ASP 33 13.839 5.893 -0.504 264 HB3 ASP 33 HB1 ASP 33 13.543 4.392 0.365 265 HA 4PH 34 HA 4PH 34 16.000 0.727 0.282 266 HB2 4PH 34 HB1 4PH 34 13.485 -0.630 -0.689 267 HB3 4PH 34 HB2 4PH 34 13.648 0.176 0.864 268 HD2 4PH 34 HD2 4PH 34 15.522 -0.679 2.414 269 HD1 4PH 34 HD1 4PH 34 13.950 -2.895 -0.860 270 HE2 4PH 34 HE2 4PH 34 16.327 -2.760 3.443 271 HE1 4PH 34 HE1 4PH 34 14.753 -4.979 0.163 272 H33 4PH 34 H33 4PH 34 15.380 -5.983 2.162 273 H33A 4PH 34 H33A 4PH 34 17.038 -5.383 2.117 274 H33B 4PH 34 H33B 4PH 34 16.015 -5.064 3.522 275 H 4PH 34 HN 4PH 34 13.741 1.840 -1.090 276 HN1 NH2 35 HN1 NH2 35 17.691 -0.101 -0.682 277 HN2 NH2 35 HN2 NH2 35 17.731 -0.842 -2.242 Start of MODEL 5 1 H1 ACE 0 HA1 ACE 0 14.704 -2.632 6.344 2 H2 ACE 0 HA2 ACE 0 13.609 -2.488 4.970 3 H3 ACE 0 HA3 ACE 0 14.979 -3.592 4.858 4 HA PRO 1 HA PRO 1 13.030 -4.617 3.309 5 HB2 PRO 1 HB2 PRO 1 11.462 -6.901 3.098 6 HB3 PRO 1 HB1 PRO 1 13.201 -6.832 2.748 7 HG2 PRO 1 HG2 PRO 1 11.807 -7.777 5.198 8 HG3 PRO 1 HG1 PRO 1 13.249 -8.428 4.385 9 HD2 PRO 1 HD2 PRO 1 13.450 -6.951 6.618 10 HD3 PRO 1 HD1 PRO 1 14.658 -6.842 5.319 11 HA PRO 2 HA PRO 2 9.183 -2.470 4.219 12 HB2 PRO 2 HB2 PRO 2 8.945 -2.813 1.257 13 HB3 PRO 2 HB1 PRO 2 8.746 -1.344 2.234 14 HG2 PRO 2 HG2 PRO 2 10.924 -1.749 0.782 15 HG3 PRO 2 HG1 PRO 2 10.989 -0.953 2.366 16 HD2 PRO 2 HD2 PRO 2 11.872 -3.675 1.594 17 HD3 PRO 2 HD1 PRO 2 12.471 -2.613 2.884 18 H THR 3 HN THR 3 7.069 -3.098 4.485 19 HA THR 3 HA THR 3 6.400 -5.826 3.691 20 HB THR 3 HB THR 3 4.343 -5.357 5.155 21 HG1 THR 3 HG1 THR 3 5.646 -3.465 6.614 22 HG21 THR 3 HG21 THR 3 5.579 -5.774 7.224 23 HG22 THR 3 HG22 THR 3 7.079 -5.286 6.437 24 HG23 THR 3 HG23 THR 3 6.229 -6.732 5.895 25 H LYS 4 HN LYS 4 5.349 -6.125 1.839 26 HA LYS 4 HA LYS 4 4.031 -3.919 0.544 27 HB2 LYS 4 HB2 LYS 4 3.814 -5.311 -1.366 28 HB3 LYS 4 HB1 LYS 4 5.388 -5.677 -0.675 29 HG2 LYS 4 HG2 LYS 4 4.508 -7.703 0.316 30 HG3 LYS 4 HG1 LYS 4 2.897 -7.324 -0.310 31 HD2 LYS 4 HD2 LYS 4 3.836 -7.374 -2.604 32 HD3 LYS 4 HD1 LYS 4 5.383 -7.882 -1.928 33 HE2 LYS 4 HE2 LYS 4 4.362 -9.899 -1.050 34 HE3 LYS 4 HE1 LYS 4 2.783 -9.377 -1.636 35 HZ1 LYS 4 HZ1 LYS 4 5.143 -9.991 -3.330 36 HZ2 LYS 4 HZ2 LYS 4 3.639 -9.471 -3.898 37 HZ3 LYS 4 HZ3 LYS 4 3.778 -10.974 -3.135 38 HA PRO 5 HA PRO 5 -0.041 -4.935 1.953 39 HB2 PRO 5 HB2 PRO 5 -1.413 -3.222 0.414 40 HB3 PRO 5 HB1 PRO 5 -0.336 -2.648 1.695 41 HG2 PRO 5 HG2 PRO 5 0.085 -2.700 -1.237 42 HG3 PRO 5 HG1 PRO 5 0.598 -1.503 -0.036 43 HD2 PRO 5 HD2 PRO 5 2.198 -3.502 -1.121 44 HD3 PRO 5 HD1 PRO 5 2.547 -2.584 0.358 45 H THR 6 HN THR 6 -2.125 -5.695 1.176 46 HA THR 6 HA THR 6 -1.931 -7.139 -1.375 47 HB THR 6 HB THR 6 -2.113 -8.671 0.486 48 HG1 THR 6 HG1 THR 6 -3.249 -9.404 -1.270 49 HG21 THR 6 HG21 THR 6 -3.120 -7.225 2.149 50 HG22 THR 6 HG22 THR 6 -4.092 -8.685 1.959 51 HG23 THR 6 HG23 THR 6 -4.622 -7.170 1.228 52 H LYS 7 HN LYS 7 -3.583 -7.027 -2.840 53 HA LYS 7 HA LYS 7 -5.045 -4.637 -2.985 54 HB2 LYS 7 HB2 LYS 7 -5.297 -7.224 -4.507 55 HB3 LYS 7 HB1 LYS 7 -6.249 -5.796 -4.884 56 HG2 LYS 7 HG2 LYS 7 -3.238 -5.919 -4.909 57 HG3 LYS 7 HG1 LYS 7 -4.274 -6.051 -6.330 58 HD2 LYS 7 HD2 LYS 7 -5.182 -3.805 -5.840 59 HD3 LYS 7 HD1 LYS 7 -4.075 -3.679 -4.473 60 HE2 LYS 7 HE2 LYS 7 -3.192 -2.497 -6.405 61 HE3 LYS 7 HE1 LYS 7 -2.170 -3.871 -5.992 62 HZ1 LYS 7 HZ1 LYS 7 -3.134 -5.125 -7.782 63 HZ2 LYS 7 HZ2 LYS 7 -2.562 -3.653 -8.390 64 HZ3 LYS 7 HZ3 LYS 7 -4.218 -3.878 -8.139 65 HA PRO 8 HA PRO 8 -8.474 -5.675 -0.282 66 HB2 PRO 8 HB2 PRO 8 -9.583 -3.177 -1.415 67 HB3 PRO 8 HB1 PRO 8 -9.252 -3.598 0.277 68 HG2 PRO 8 HG2 PRO 8 -7.770 -1.821 -1.052 69 HG3 PRO 8 HG1 PRO 8 -7.068 -2.907 0.165 70 HD2 PRO 8 HD2 PRO 8 -6.940 -3.079 -2.816 71 HD3 PRO 8 HD1 PRO 8 -5.698 -3.462 -1.600 72 H GLY 9 HN GLY 9 -10.167 -6.929 -0.752 73 HA2 GLY 9 HA2 GLY 9 -11.307 -6.793 -3.455 74 HA3 GLY 9 HA1 GLY 9 -11.465 -8.148 -2.348 75 H ASP 10 HN ASP 10 -12.674 -7.632 -0.291 76 HA ASP 10 HA ASP 10 -15.189 -6.404 -1.035 77 HB2 ASP 10 HB2 ASP 10 -16.082 -7.379 0.961 78 HB3 ASP 10 HB1 ASP 10 -15.025 -8.579 0.230 79 H ASN 11 HN ASN 11 -12.469 -5.717 1.049 80 HA ASN 11 HA ASN 11 -13.816 -3.470 2.284 81 HB2 ASN 11 HB2 ASN 11 -11.853 -3.188 3.634 82 HB3 ASN 11 HB1 ASN 11 -12.211 -4.908 3.566 83 HD21 ASN 11 HD21 ASN 11 -9.987 -2.411 2.712 84 HD22 ASN 11 HD22 ASN 11 -8.723 -3.444 2.153 85 H ALA 12 HN ALA 12 -12.889 -3.812 -0.663 86 HA ALA 12 HA ALA 12 -11.093 -1.629 -1.112 87 HB1 ALA 12 HB1 ALA 12 -11.199 -3.577 -2.602 88 HB2 ALA 12 HB2 ALA 12 -11.478 -2.064 -3.468 89 HB3 ALA 12 HB3 ALA 12 -12.836 -3.116 -3.067 90 H THR 13 HN THR 13 -13.731 -1.185 0.269 91 HA THR 13 HA THR 13 -15.425 0.361 -1.340 92 HB THR 13 HB THR 13 -15.912 1.460 1.000 93 HG1 THR 13 HG1 THR 13 -14.279 0.741 2.258 94 HG21 THR 13 HG21 THR 13 -16.446 -1.460 0.450 95 HG22 THR 13 HG22 THR 13 -17.383 -0.109 -0.185 96 HG23 THR 13 HG23 THR 13 -17.358 -0.425 1.548 97 HA PRO 14 HA PRO 14 -13.230 3.821 -2.748 98 HB2 PRO 14 HB2 PRO 14 -15.500 5.334 -1.500 99 HB3 PRO 14 HB1 PRO 14 -14.769 5.533 -3.104 100 HG2 PRO 14 HG2 PRO 14 -17.056 4.220 -2.779 101 HG3 PRO 14 HG1 PRO 14 -15.851 3.726 -3.989 102 HD2 PRO 14 HD2 PRO 14 -16.633 2.380 -1.489 103 HD3 PRO 14 HD1 PRO 14 -15.799 1.724 -2.908 104 H GLU 15 HN GLU 15 -14.570 4.284 0.534 105 HA GLU 15 HA GLU 15 -12.869 6.484 1.120 106 HB2 GLU 15 HB2 GLU 15 -14.382 4.683 3.014 107 HB3 GLU 15 HB1 GLU 15 -13.643 6.216 3.446 108 HG2 GLU 15 HG2 GLU 15 -15.145 7.327 1.813 109 HG3 GLU 15 HG1 GLU 15 -15.932 5.772 1.549 110 H LYS 16 HN LYS 16 -12.720 3.040 1.963 111 HA LYS 16 HA LYS 16 -10.227 3.399 3.374 112 HB2 LYS 16 HB2 LYS 16 -11.900 1.743 4.143 113 HB3 LYS 16 HB1 LYS 16 -11.673 0.840 2.646 114 HG2 LYS 16 HG2 LYS 16 -9.452 0.263 3.231 115 HG3 LYS 16 HG1 LYS 16 -9.439 1.403 4.578 116 HD2 LYS 16 HD2 LYS 16 -11.233 0.068 5.653 117 HD3 LYS 16 HD1 LYS 16 -11.090 -1.110 4.345 118 HE2 LYS 16 HE2 LYS 16 -8.854 -1.640 4.965 119 HE3 LYS 16 HE1 LYS 16 -8.784 -0.292 6.099 120 HZ1 LYS 16 HZ1 LYS 16 -10.455 -1.387 7.450 121 HZ2 LYS 16 HZ2 LYS 16 -9.115 -2.393 7.237 122 HZ3 LYS 16 HZ3 LYS 16 -10.533 -2.679 6.361 123 H LEU 17 HN LEU 17 -11.297 2.483 0.213 124 HA LEU 17 HA LEU 17 -8.924 1.306 -0.746 125 HB2 LEU 17 HB2 LEU 17 -11.120 1.250 -1.906 126 HB3 LEU 17 HB1 LEU 17 -10.945 2.958 -2.258 127 HG LEU 17 HG LEU 17 -8.976 2.464 -3.648 128 HD11 LEU 17 HD11 LEU 17 -8.189 0.467 -2.518 129 HD12 LEU 17 HD12 LEU 17 -8.475 0.128 -4.223 130 HD13 LEU 17 HD13 LEU 17 -9.637 -0.405 -3.008 131 HD21 LEU 17 HD21 LEU 17 -11.417 0.837 -4.325 132 HD22 LEU 17 HD22 LEU 17 -10.182 1.369 -5.467 133 HD23 LEU 17 HD23 LEU 17 -11.199 2.556 -4.649 134 H ALA 18 HN ALA 18 -10.002 4.602 -0.375 135 HA ALA 18 HA ALA 18 -7.856 5.859 -1.728 136 HB1 ALA 18 HB1 ALA 18 -8.632 7.892 -0.614 137 HB2 ALA 18 HB2 ALA 18 -9.675 6.920 0.428 138 HB3 ALA 18 HB3 ALA 18 -9.974 6.983 -1.309 139 H LYS 19 HN LYS 19 -8.457 5.027 1.663 140 HA LYS 19 HA LYS 19 -6.047 6.080 2.691 141 HB2 LYS 19 HB2 LYS 19 -8.005 5.414 4.092 142 HB3 LYS 19 HB1 LYS 19 -7.628 3.728 3.758 143 HG2 LYS 19 HG2 LYS 19 -5.397 4.078 4.786 144 HG3 LYS 19 HG1 LYS 19 -5.908 5.702 5.241 145 HD2 LYS 19 HD2 LYS 19 -7.739 4.750 6.566 146 HD3 LYS 19 HD1 LYS 19 -7.216 3.125 6.113 147 HE2 LYS 19 HE2 LYS 19 -5.020 3.593 7.164 148 HE3 LYS 19 HE1 LYS 19 -5.644 5.151 7.699 149 HZ1 LYS 19 HZ1 LYS 19 -5.793 3.549 9.463 150 HZ2 LYS 19 HZ2 LYS 19 -6.673 2.482 8.491 151 HZ3 LYS 19 HZ3 LYS 19 -7.353 3.958 8.956 152 HA 4PH 20 HA 4PH 20 -4.550 1.597 1.716 153 HB2 4PH 20 HB1 4PH 20 -6.496 1.449 -0.593 154 HB3 4PH 20 HB2 4PH 20 -6.547 0.489 0.877 155 HD2 4PH 20 HD2 4PH 20 -5.437 0.630 -2.469 156 HD1 4PH 20 HD1 4PH 20 -4.523 -1.038 1.331 157 HE2 4PH 20 HE2 4PH 20 -4.062 -1.090 -3.562 158 HE1 4PH 20 HE1 4PH 20 -3.159 -2.763 0.249 159 H33 4PH 20 H33 4PH 20 -1.921 -3.257 -1.649 160 H33A 4PH 20 H33A 4PH 20 -3.283 -3.835 -2.603 161 H33B 4PH 20 H33B 4PH 20 -2.260 -2.530 -3.215 162 H 4PH 20 HN 4PH 20 -6.920 3.009 1.248 163 H GLN 21 HN GLN 21 -5.492 3.707 -0.992 164 HA GLN 21 HA GLN 21 -3.123 3.520 -2.454 165 HB2 GLN 21 HB2 GLN 21 -5.144 5.740 -2.217 166 HB3 GLN 21 HB1 GLN 21 -3.777 5.817 -3.322 167 HG2 GLN 21 HG2 GLN 21 -5.871 3.660 -3.319 168 HG3 GLN 21 HG1 GLN 21 -5.851 5.053 -4.402 169 HE21 GLN 21 HE21 GLN 21 -4.313 2.033 -3.586 170 HE22 GLN 21 HE22 GLN 21 -3.396 1.883 -5.037 171 H ALA 22 HN ALA 22 -3.928 5.487 0.332 172 HA ALA 22 HA ALA 22 -1.660 7.158 0.298 173 HB1 ALA 22 HB1 ALA 22 -2.176 7.570 2.653 174 HB2 ALA 22 HB2 ALA 22 -3.309 6.216 2.640 175 HB3 ALA 22 HB3 ALA 22 -3.628 7.642 1.654 176 H ASP 23 HN ASP 23 -2.317 4.045 1.845 177 HA ASP 23 HA ASP 23 0.168 3.766 3.158 178 HB2 ASP 23 HB2 ASP 23 -2.063 2.353 3.335 179 HB3 ASP 23 HB1 ASP 23 -1.294 1.372 2.093 180 H LEU 24 HN LEU 24 -0.950 2.858 -0.057 181 HA LEU 24 HA LEU 24 1.369 1.537 -0.934 182 HB2 LEU 24 HB2 LEU 24 -0.907 2.893 -2.303 183 HB3 LEU 24 HB1 LEU 24 0.513 2.490 -3.249 184 HG LEU 24 HG LEU 24 -1.380 0.815 -3.307 185 HD11 LEU 24 HD11 LEU 24 1.331 -0.119 -2.366 186 HD12 LEU 24 HD12 LEU 24 0.858 0.225 -4.030 187 HD13 LEU 24 HD13 LEU 24 0.121 -1.125 -3.166 188 HD21 LEU 24 HD21 LEU 24 -2.000 0.891 -0.966 189 HD22 LEU 24 HD22 LEU 24 -0.412 0.276 -0.507 190 HD23 LEU 24 HD23 LEU 24 -1.522 -0.745 -1.423 191 H ALA 25 HN ALA 25 0.485 4.947 -0.901 192 HA ALA 25 HA ALA 25 2.568 5.939 -2.481 193 HB1 ALA 25 HB1 ALA 25 2.183 8.073 -1.375 194 HB2 ALA 25 HB2 ALA 25 1.265 7.264 -0.104 195 HB3 ALA 25 HB3 ALA 25 0.651 7.288 -1.757 196 H LYS 26 HN LYS 26 2.431 5.232 0.978 197 HA LYS 26 HA LYS 26 5.076 6.067 1.557 198 HB2 LYS 26 HB2 LYS 26 3.089 4.315 2.966 199 HB3 LYS 26 HB1 LYS 26 4.742 4.414 3.547 200 HG2 LYS 26 HG2 LYS 26 3.432 5.942 4.807 201 HG3 LYS 26 HG1 LYS 26 4.452 6.888 3.728 202 HD2 LYS 26 HD2 LYS 26 2.602 7.265 2.237 203 HD3 LYS 26 HD1 LYS 26 1.573 6.185 3.180 204 HE2 LYS 26 HE2 LYS 26 2.793 8.753 4.188 205 HE3 LYS 26 HE1 LYS 26 1.127 8.564 3.644 206 HZ1 LYS 26 HZ1 LYS 26 0.739 7.000 5.419 207 HZ2 LYS 26 HZ2 LYS 26 1.335 8.445 6.061 208 HZ3 LYS 26 HZ3 LYS 26 2.352 7.103 5.920 209 HA 4PH 27 HA 4PH 27 6.003 1.413 1.136 210 HB2 4PH 27 HB1 4PH 27 3.483 0.886 -0.432 211 HB3 4PH 27 HB2 4PH 27 3.945 0.220 1.127 212 HD2 4PH 27 HD2 4PH 27 3.640 -0.491 -2.248 213 HD1 4PH 27 HD1 4PH 27 6.267 -1.143 1.037 214 HE2 4PH 27 HE2 4PH 27 4.585 -2.439 -3.397 215 HE1 4PH 27 HE1 4PH 27 7.215 -3.102 -0.108 216 H33 4PH 27 H33 4PH 27 7.341 -3.650 -3.090 217 H33A 4PH 27 H33A 4PH 27 6.846 -4.706 -1.767 218 H33B 4PH 27 H33B 4PH 27 5.759 -4.415 -3.131 219 H 4PH 27 HN 4PH 27 3.652 2.921 0.766 220 H GLN 28 HN GLN 28 4.564 2.812 -1.797 221 HA GLN 28 HA GLN 28 6.449 1.719 -3.584 222 HB2 GLN 28 HB2 GLN 28 4.634 4.121 -3.803 223 HB3 GLN 28 HB1 GLN 28 5.621 3.533 -5.139 224 HG2 GLN 28 HG2 GLN 28 4.438 1.461 -5.205 225 HG3 GLN 28 HG1 GLN 28 3.608 1.819 -3.695 226 HE21 GLN 28 HE21 GLN 28 3.100 4.600 -4.447 227 HE22 GLN 28 HE22 GLN 28 1.829 4.545 -5.612 228 H LYS 29 HN LYS 29 6.515 4.559 -1.582 229 HA LYS 29 HA LYS 29 8.841 5.679 -2.851 230 HB2 LYS 29 HB2 LYS 29 7.280 7.156 -1.713 231 HB3 LYS 29 HB1 LYS 29 7.520 6.295 -0.200 232 HG2 LYS 29 HG2 LYS 29 9.875 7.004 -0.193 233 HG3 LYS 29 HG1 LYS 29 9.582 7.915 -1.675 234 HD2 LYS 29 HD2 LYS 29 8.065 8.367 0.887 235 HD3 LYS 29 HD1 LYS 29 9.519 9.262 0.447 236 HE2 LYS 29 HE2 LYS 29 7.001 9.147 -1.208 237 HE3 LYS 29 HE1 LYS 29 7.413 10.454 -0.101 238 HZ1 LYS 29 HZ1 LYS 29 8.970 9.645 -2.497 239 HZ2 LYS 29 HZ2 LYS 29 9.410 10.869 -1.421 240 HZ3 LYS 29 HZ3 LYS 29 8.011 11.029 -2.353 241 H ASP 30 HN ASP 30 8.171 3.878 0.139 242 HA ASP 30 HA ASP 30 10.859 3.905 1.059 243 HB2 ASP 30 HB2 ASP 30 8.992 3.540 2.601 244 HB3 ASP 30 HB1 ASP 30 8.586 2.037 1.783 245 H LEU 31 HN LEU 31 9.016 1.696 -0.948 246 HA LEU 31 HA LEU 31 10.922 -0.388 -1.058 247 HB2 LEU 31 HB2 LEU 31 8.429 -0.318 -1.811 248 HB3 LEU 31 HB1 LEU 31 9.063 0.310 -3.316 249 HG LEU 31 HG LEU 31 8.577 -2.132 -3.337 250 HD11 LEU 31 HD11 LEU 31 10.143 -1.204 -4.937 251 HD12 LEU 31 HD12 LEU 31 10.649 -2.814 -4.427 252 HD13 LEU 31 HD13 LEU 31 11.458 -1.387 -3.776 253 HD21 LEU 31 HD21 LEU 31 9.992 -3.665 -2.166 254 HD22 LEU 31 HD22 LEU 31 9.280 -2.545 -1.002 255 HD23 LEU 31 HD23 LEU 31 10.956 -2.344 -1.512 256 H ALA 32 HN ALA 32 10.362 2.480 -3.044 257 HA ALA 32 HA ALA 32 12.360 2.026 -4.964 258 HB1 ALA 32 HB1 ALA 32 10.578 3.674 -5.254 259 HB2 ALA 32 HB2 ALA 32 12.169 4.411 -5.452 260 HB3 ALA 32 HB3 ALA 32 11.267 4.648 -3.954 261 H ASP 33 HN ASP 33 12.392 3.614 -1.833 262 HA ASP 33 HA ASP 33 15.076 4.495 -1.901 263 HB2 ASP 33 HB2 ASP 33 13.600 5.463 -0.280 264 HB3 ASP 33 HB1 ASP 33 13.210 3.888 0.396 265 HA 4PH 34 HA 4PH 34 15.881 0.381 0.421 266 HB2 4PH 34 HB1 4PH 34 13.402 -0.947 -0.685 267 HB3 4PH 34 HB2 4PH 34 13.613 -0.387 0.967 268 HD2 4PH 34 HD2 4PH 34 15.683 -1.399 2.222 269 HD1 4PH 34 HD1 4PH 34 13.793 -3.171 -1.154 270 HE2 4PH 34 HE2 4PH 34 16.593 -3.590 2.866 271 HE1 4PH 34 HE1 4PH 34 14.698 -5.363 -0.516 272 H33 4PH 34 H33 4PH 34 17.175 -5.989 1.113 273 H33A 4PH 34 H33A 4PH 34 16.311 -5.898 2.650 274 H33B 4PH 34 H33B 4PH 34 15.536 -6.621 1.237 275 H 4PH 34 HN 4PH 34 13.567 1.551 -0.646 276 HN1 NH2 35 HN1 NH2 35 14.452 0.230 -2.782 277 HN2 NH2 35 HN2 NH2 35 15.786 -0.557 -3.553 Start of MODEL 6 1 H1 ACE 0 HA1 ACE 0 13.867 -2.675 4.818 2 H2 ACE 0 HA2 ACE 0 14.396 -3.395 3.299 3 H3 ACE 0 HA3 ACE 0 15.485 -3.428 4.683 4 HA PRO 1 HA PRO 1 13.238 -4.815 2.034 5 HB2 PRO 1 HB2 PRO 1 12.169 -7.585 2.250 6 HB3 PRO 1 HB1 PRO 1 13.052 -6.820 0.915 7 HG2 PRO 1 HG2 PRO 1 14.218 -8.621 2.464 8 HG3 PRO 1 HG1 PRO 1 15.106 -7.208 1.852 9 HD2 PRO 1 HD2 PRO 1 14.017 -7.709 4.588 10 HD3 PRO 1 HD1 PRO 1 15.512 -6.887 4.097 11 HA PRO 2 HA PRO 2 9.248 -3.963 3.964 12 HB2 PRO 2 HB2 PRO 2 8.398 -2.195 2.051 13 HB3 PRO 2 HB1 PRO 2 9.528 -1.745 3.348 14 HG2 PRO 2 HG2 PRO 2 10.072 -2.372 0.501 15 HG3 PRO 2 HG1 PRO 2 10.826 -1.167 1.563 16 HD2 PRO 2 HD2 PRO 2 11.969 -3.577 0.929 17 HD3 PRO 2 HD1 PRO 2 12.324 -2.672 2.414 18 H THR 3 HN THR 3 7.180 -4.730 3.600 19 HA THR 3 HA THR 3 6.858 -6.389 1.206 20 HB THR 3 HB THR 3 4.880 -7.324 2.546 21 HG1 THR 3 HG1 THR 3 6.083 -6.715 4.916 22 HG21 THR 3 HG21 THR 3 6.327 -8.829 3.812 23 HG22 THR 3 HG22 THR 3 7.682 -7.722 3.596 24 HG23 THR 3 HG23 THR 3 6.977 -8.537 2.199 25 H LYS 4 HN LYS 4 4.943 -6.347 0.002 26 HA LYS 4 HA LYS 4 3.516 -3.802 0.139 27 HB2 LYS 4 HB2 LYS 4 2.698 -4.298 -2.108 28 HB3 LYS 4 HB1 LYS 4 4.450 -4.416 -2.046 29 HG2 LYS 4 HG2 LYS 4 4.336 -6.810 -1.999 30 HG3 LYS 4 HG1 LYS 4 2.574 -6.754 -1.914 31 HD2 LYS 4 HD2 LYS 4 2.513 -5.684 -4.119 32 HD3 LYS 4 HD1 LYS 4 4.274 -5.746 -4.193 33 HE2 LYS 4 HE2 LYS 4 2.394 -8.099 -4.075 34 HE3 LYS 4 HE1 LYS 4 3.328 -7.569 -5.472 35 HZ1 LYS 4 HZ1 LYS 4 4.411 -8.638 -2.924 36 HZ2 LYS 4 HZ2 LYS 4 5.359 -8.016 -4.179 37 HZ3 LYS 4 HZ3 LYS 4 4.429 -9.404 -4.432 38 HA PRO 5 HA PRO 5 -0.095 -5.768 1.831 39 HB2 PRO 5 HB2 PRO 5 -1.942 -3.904 1.121 40 HB3 PRO 5 HB1 PRO 5 -0.774 -3.640 2.428 41 HG2 PRO 5 HG2 PRO 5 -0.699 -2.664 -0.383 42 HG3 PRO 5 HG1 PRO 5 -0.294 -1.809 1.117 43 HD2 PRO 5 HD2 PRO 5 1.582 -2.860 -0.528 44 HD3 PRO 5 HD1 PRO 5 1.806 -2.733 1.232 45 H THR 6 HN THR 6 -2.166 -6.663 1.157 46 HA THR 6 HA THR 6 -2.095 -7.530 -1.613 47 HB THR 6 HB THR 6 -2.478 -9.195 0.180 48 HG1 THR 6 HG1 THR 6 -4.758 -9.766 -0.895 49 HG21 THR 6 HG21 THR 6 -5.111 -7.767 0.536 50 HG22 THR 6 HG22 THR 6 -3.795 -7.825 1.708 51 HG23 THR 6 HG23 THR 6 -4.663 -9.301 1.286 52 H LYS 7 HN LYS 7 -3.939 -7.437 -2.983 53 HA LYS 7 HA LYS 7 -5.125 -4.869 -3.086 54 HB2 LYS 7 HB2 LYS 7 -5.886 -7.360 -4.615 55 HB3 LYS 7 HB1 LYS 7 -6.362 -5.720 -5.021 56 HG2 LYS 7 HG2 LYS 7 -3.548 -6.786 -5.017 57 HG3 LYS 7 HG1 LYS 7 -4.550 -6.508 -6.441 58 HD2 LYS 7 HD2 LYS 7 -4.657 -4.106 -5.835 59 HD3 LYS 7 HD1 LYS 7 -3.554 -4.429 -4.495 60 HE2 LYS 7 HE2 LYS 7 -2.971 -4.830 -7.426 61 HE3 LYS 7 HE1 LYS 7 -2.339 -3.542 -6.401 62 HZ1 LYS 7 HZ1 LYS 7 -1.770 -6.445 -6.164 63 HZ2 LYS 7 HZ2 LYS 7 -1.273 -5.290 -5.037 64 HZ3 LYS 7 HZ3 LYS 7 -0.687 -5.229 -6.620 65 HA PRO 8 HA PRO 8 -8.512 -5.602 -0.227 66 HB2 PRO 8 HB2 PRO 8 -9.515 -3.147 -1.583 67 HB3 PRO 8 HB1 PRO 8 -9.307 -3.474 0.151 68 HG2 PRO 8 HG2 PRO 8 -7.655 -1.859 -1.143 69 HG3 PRO 8 HG1 PRO 8 -7.063 -2.961 0.117 70 HD2 PRO 8 HD2 PRO 8 -6.839 -3.195 -2.854 71 HD3 PRO 8 HD1 PRO 8 -5.676 -3.651 -1.588 72 H GLY 9 HN GLY 9 -10.186 -6.899 -0.565 73 HA2 GLY 9 HA2 GLY 9 -11.389 -6.991 -3.241 74 HA3 GLY 9 HA1 GLY 9 -11.503 -8.250 -2.022 75 H ASP 10 HN ASP 10 -12.702 -7.594 -0.002 76 HA ASP 10 HA ASP 10 -15.195 -6.329 -0.836 77 HB2 ASP 10 HB2 ASP 10 -14.501 -7.847 1.689 78 HB3 ASP 10 HB1 ASP 10 -16.097 -7.226 1.287 79 H ASN 11 HN ASN 11 -12.403 -5.673 0.995 80 HA ASN 11 HA ASN 11 -13.618 -3.509 2.507 81 HB2 ASN 11 HB2 ASN 11 -11.352 -3.220 3.479 82 HB3 ASN 11 HB1 ASN 11 -11.967 -4.855 3.677 83 HD21 ASN 11 HD21 ASN 11 -9.211 -3.822 3.686 84 HD22 ASN 11 HD22 ASN 11 -8.373 -4.722 2.474 85 H ALA 12 HN ALA 12 -12.999 -3.724 -0.553 86 HA ALA 12 HA ALA 12 -11.172 -1.552 -1.014 87 HB1 ALA 12 HB1 ALA 12 -12.915 -3.011 -2.983 88 HB2 ALA 12 HB2 ALA 12 -11.301 -3.522 -2.496 89 HB3 ALA 12 HB3 ALA 12 -11.521 -1.995 -3.353 90 H THR 13 HN THR 13 -13.781 -1.088 0.402 91 HA THR 13 HA THR 13 -15.532 0.425 -1.160 92 HB THR 13 HB THR 13 -16.034 1.620 1.032 93 HG1 THR 13 HG1 THR 13 -13.704 0.650 1.692 94 HG21 THR 13 HG21 THR 13 -17.121 -0.332 2.007 95 HG22 THR 13 HG22 THR 13 -16.108 -1.398 1.034 96 HG23 THR 13 HG23 THR 13 -17.284 -0.343 0.251 97 HA PRO 14 HA PRO 14 -13.356 3.776 -2.866 98 HB2 PRO 14 HB2 PRO 14 -15.535 5.431 -1.636 99 HB3 PRO 14 HB1 PRO 14 -14.892 5.471 -3.289 100 HG2 PRO 14 HG2 PRO 14 -17.194 4.258 -2.708 101 HG3 PRO 14 HG1 PRO 14 -16.090 3.650 -3.961 102 HD2 PRO 14 HD2 PRO 14 -16.727 2.497 -1.327 103 HD3 PRO 14 HD1 PRO 14 -16.011 1.725 -2.752 104 H GLU 15 HN GLU 15 -14.648 4.615 0.371 105 HA GLU 15 HA GLU 15 -12.777 6.724 0.756 106 HB2 GLU 15 HB2 GLU 15 -14.469 5.233 2.762 107 HB3 GLU 15 HB1 GLU 15 -13.589 6.717 3.095 108 HG2 GLU 15 HG2 GLU 15 -14.938 7.872 1.402 109 HG3 GLU 15 HG1 GLU 15 -15.836 6.381 1.129 110 H LYS 16 HN LYS 16 -12.846 3.352 1.652 111 HA LYS 16 HA LYS 16 -10.491 3.552 3.313 112 HB2 LYS 16 HB2 LYS 16 -12.342 1.985 3.844 113 HB3 LYS 16 HB1 LYS 16 -12.006 1.110 2.351 114 HG2 LYS 16 HG2 LYS 16 -9.819 0.483 3.183 115 HG3 LYS 16 HG1 LYS 16 -10.092 1.419 4.657 116 HD2 LYS 16 HD2 LYS 16 -12.003 -0.017 5.205 117 HD3 LYS 16 HD1 LYS 16 -11.714 -0.955 3.739 118 HE2 LYS 16 HE2 LYS 16 -10.793 -2.077 5.700 119 HE3 LYS 16 HE1 LYS 16 -9.520 -1.607 4.576 120 HZ1 LYS 16 HZ1 LYS 16 -8.964 -1.140 6.902 121 HZ2 LYS 16 HZ2 LYS 16 -10.277 -0.078 7.007 122 HZ3 LYS 16 HZ3 LYS 16 -8.993 0.264 5.961 123 H LEU 17 HN LEU 17 -11.351 2.706 0.062 124 HA LEU 17 HA LEU 17 -8.963 1.394 -0.688 125 HB2 LEU 17 HB2 LEU 17 -11.100 1.285 -1.941 126 HB3 LEU 17 HB1 LEU 17 -10.893 2.967 -2.390 127 HG LEU 17 HG LEU 17 -8.896 2.391 -3.682 128 HD11 LEU 17 HD11 LEU 17 -8.137 0.497 -2.343 129 HD12 LEU 17 HD12 LEU 17 -8.300 0.049 -4.041 130 HD13 LEU 17 HD13 LEU 17 -9.527 -0.444 -2.874 131 HD21 LEU 17 HD21 LEU 17 -10.019 1.166 -5.454 132 HD22 LEU 17 HD22 LEU 17 -11.109 2.352 -4.733 133 HD23 LEU 17 HD23 LEU 17 -11.266 0.644 -4.320 134 H ALA 18 HN ALA 18 -10.006 4.728 -0.622 135 HA ALA 18 HA ALA 18 -7.783 5.887 -1.901 136 HB1 ALA 18 HB1 ALA 18 -8.523 7.971 -0.861 137 HB2 ALA 18 HB2 ALA 18 -9.605 7.060 0.194 138 HB3 ALA 18 HB3 ALA 18 -9.883 7.081 -1.547 139 H LYS 19 HN LYS 19 -8.462 5.054 1.454 140 HA LYS 19 HA LYS 19 -6.060 6.135 2.522 141 HB2 LYS 19 HB2 LYS 19 -8.135 5.600 3.841 142 HB3 LYS 19 HB1 LYS 19 -7.732 3.896 3.675 143 HG2 LYS 19 HG2 LYS 19 -5.619 4.287 4.847 144 HG3 LYS 19 HG1 LYS 19 -6.046 5.987 5.037 145 HD2 LYS 19 HD2 LYS 19 -8.025 5.341 6.331 146 HD3 LYS 19 HD1 LYS 19 -7.585 3.642 6.150 147 HE2 LYS 19 HE2 LYS 19 -5.912 5.748 7.514 148 HE3 LYS 19 HE1 LYS 19 -6.917 4.557 8.335 149 HZ1 LYS 19 HZ1 LYS 19 -4.601 3.942 6.579 150 HZ2 LYS 19 HZ2 LYS 19 -5.555 2.804 7.384 151 HZ3 LYS 19 HZ3 LYS 19 -4.599 3.881 8.267 152 HA 4PH 20 HA 4PH 20 -4.661 1.588 1.763 153 HB2 4PH 20 HB1 4PH 20 -6.599 1.407 -0.548 154 HB3 4PH 20 HB2 4PH 20 -6.608 0.445 0.922 155 HD2 4PH 20 HD2 4PH 20 -5.627 0.564 -2.448 156 HD1 4PH 20 HD1 4PH 20 -4.507 -1.037 1.324 157 HE2 4PH 20 HE2 4PH 20 -4.291 -1.158 -3.587 158 HE1 4PH 20 HE1 4PH 20 -3.175 -2.765 0.200 159 H33 4PH 20 H33 4PH 20 -2.495 -2.617 -3.331 160 H33A 4PH 20 H33A 4PH 20 -2.037 -3.292 -1.767 161 H33B 4PH 20 H33B 4PH 20 -3.468 -3.891 -2.606 162 H 4PH 20 HN 4PH 20 -6.990 3.035 1.174 163 H GLN 21 HN GLN 21 -5.477 3.703 -0.971 164 HA GLN 21 HA GLN 21 -3.110 3.412 -2.425 165 HB2 GLN 21 HB2 GLN 21 -4.962 5.782 -2.160 166 HB3 GLN 21 HB1 GLN 21 -3.644 5.701 -3.322 167 HG2 GLN 21 HG2 GLN 21 -5.929 3.749 -3.187 168 HG3 GLN 21 HG1 GLN 21 -5.849 5.133 -4.279 169 HE21 GLN 21 HE21 GLN 21 -4.581 1.978 -3.552 170 HE22 GLN 21 HE22 GLN 21 -3.761 1.745 -5.052 171 H ALA 22 HN ALA 22 -3.822 5.318 0.415 172 HA ALA 22 HA ALA 22 -1.517 6.952 0.374 173 HB1 ALA 22 HB1 ALA 22 -2.048 7.414 2.704 174 HB2 ALA 22 HB2 ALA 22 -3.188 6.067 2.718 175 HB3 ALA 22 HB3 ALA 22 -3.498 7.476 1.704 176 H ASP 23 HN ASP 23 -2.241 3.824 1.849 177 HA ASP 23 HA ASP 23 0.256 3.510 3.162 178 HB2 ASP 23 HB2 ASP 23 -1.865 2.175 3.617 179 HB3 ASP 23 HB1 ASP 23 -1.493 1.261 2.159 180 H LEU 24 HN LEU 24 -0.896 2.786 -0.063 181 HA LEU 24 HA LEU 24 1.374 1.339 -0.930 182 HB2 LEU 24 HB2 LEU 24 -0.877 2.722 -2.303 183 HB3 LEU 24 HB1 LEU 24 0.538 2.299 -3.251 184 HG LEU 24 HG LEU 24 -1.334 0.631 -3.331 185 HD11 LEU 24 HD11 LEU 24 1.294 -0.345 -2.215 186 HD12 LEU 24 HD12 LEU 24 0.951 0.009 -3.909 187 HD13 LEU 24 HD13 LEU 24 0.117 -1.318 -3.099 188 HD21 LEU 24 HD21 LEU 24 -0.493 0.117 -0.485 189 HD22 LEU 24 HD22 LEU 24 -1.622 -0.858 -1.428 190 HD23 LEU 24 HD23 LEU 24 -2.033 0.805 -1.001 191 H ALA 25 HN ALA 25 0.630 4.767 -0.796 192 HA ALA 25 HA ALA 25 2.843 5.673 -2.299 193 HB1 ALA 25 HB1 ALA 25 2.494 7.814 -1.173 194 HB2 ALA 25 HB2 ALA 25 1.418 7.035 -0.014 195 HB3 ALA 25 HB3 ALA 25 0.965 7.124 -1.714 196 H LYS 26 HN LYS 26 2.408 4.901 1.113 197 HA LYS 26 HA LYS 26 4.978 5.599 2.017 198 HB2 LYS 26 HB2 LYS 26 3.128 3.420 3.014 199 HB3 LYS 26 HB1 LYS 26 4.518 4.042 3.884 200 HG2 LYS 26 HG2 LYS 26 3.466 6.196 4.123 201 HG3 LYS 26 HG1 LYS 26 2.111 5.680 3.114 202 HD2 LYS 26 HD2 LYS 26 1.601 3.914 4.775 203 HD3 LYS 26 HD1 LYS 26 2.894 4.540 5.797 204 HE2 LYS 26 HE2 LYS 26 0.491 6.122 4.898 205 HE3 LYS 26 HE1 LYS 26 0.636 5.318 6.459 206 HZ1 LYS 26 HZ1 LYS 26 2.419 7.472 5.463 207 HZ2 LYS 26 HZ2 LYS 26 2.536 6.707 6.965 208 HZ3 LYS 26 HZ3 LYS 26 1.189 7.662 6.607 209 HA 4PH 27 HA 4PH 27 5.970 1.048 1.035 210 HB2 4PH 27 HB1 4PH 27 3.518 0.735 -0.689 211 HB3 4PH 27 HB2 4PH 27 3.932 -0.138 0.776 212 HD2 4PH 27 HD2 4PH 27 3.740 -0.371 -2.670 213 HD1 4PH 27 HD1 4PH 27 6.243 -1.489 0.583 214 HE2 4PH 27 HE2 4PH 27 4.724 -2.151 -4.044 215 HE1 4PH 27 HE1 4PH 27 7.226 -3.280 -0.786 216 H33 4PH 27 H33 4PH 27 6.902 -4.642 -2.646 217 H33A 4PH 27 H33A 4PH 27 5.886 -4.160 -4.008 218 H33B 4PH 27 H33B 4PH 27 7.477 -3.424 -3.780 219 H 4PH 27 HN 4PH 27 3.641 2.618 0.691 220 H GLN 28 HN GLN 28 4.644 2.696 -1.842 221 HA GLN 28 HA GLN 28 6.632 1.804 -3.603 222 HB2 GLN 28 HB2 GLN 28 4.832 4.223 -3.706 223 HB3 GLN 28 HB1 GLN 28 5.938 3.802 -5.007 224 HG2 GLN 28 HG2 GLN 28 4.795 1.622 -5.238 225 HG3 GLN 28 HG1 GLN 28 3.656 2.114 -3.984 226 HE21 GLN 28 HE21 GLN 28 1.907 1.954 -5.397 227 HE22 GLN 28 HE22 GLN 28 1.627 3.109 -6.647 228 H LYS 29 HN LYS 29 6.504 4.664 -1.540 229 HA LYS 29 HA LYS 29 8.830 5.856 -2.663 230 HB2 LYS 29 HB2 LYS 29 7.104 7.143 -1.443 231 HB3 LYS 29 HB1 LYS 29 7.574 6.337 0.044 232 HG2 LYS 29 HG2 LYS 29 8.516 8.596 -0.153 233 HG3 LYS 29 HG1 LYS 29 9.758 7.349 -0.037 234 HD2 LYS 29 HD2 LYS 29 10.359 8.998 -1.720 235 HD3 LYS 29 HD1 LYS 29 10.060 7.435 -2.474 236 HE2 LYS 29 HE2 LYS 29 9.061 9.184 -3.803 237 HE3 LYS 29 HE1 LYS 29 7.792 8.200 -3.080 238 HZ1 LYS 29 HZ1 LYS 29 7.344 10.593 -2.957 239 HZ2 LYS 29 HZ2 LYS 29 8.725 10.804 -2.006 240 HZ3 LYS 29 HZ3 LYS 29 7.429 9.882 -1.426 241 H ASP 30 HN ASP 30 8.251 3.831 0.195 242 HA ASP 30 HA ASP 30 10.962 3.947 1.090 243 HB2 ASP 30 HB2 ASP 30 9.050 3.378 2.594 244 HB3 ASP 30 HB1 ASP 30 8.878 1.844 1.745 245 H LEU 31 HN LEU 31 9.163 1.873 -1.063 246 HA LEU 31 HA LEU 31 11.160 -0.114 -1.413 247 HB2 LEU 31 HB2 LEU 31 8.610 -0.047 -2.080 248 HB3 LEU 31 HB1 LEU 31 9.215 0.663 -3.559 249 HG LEU 31 HG LEU 31 8.784 -1.747 -3.765 250 HD11 LEU 31 HD11 LEU 31 10.912 -2.386 -4.772 251 HD12 LEU 31 HD12 LEU 31 11.694 -1.016 -3.986 252 HD13 LEU 31 HD13 LEU 31 10.452 -0.740 -5.207 253 HD21 LEU 31 HD21 LEU 31 10.146 -3.363 -2.616 254 HD22 LEU 31 HD22 LEU 31 9.320 -2.337 -1.440 255 HD23 LEU 31 HD23 LEU 31 11.030 -2.080 -1.791 256 H ALA 32 HN ALA 32 10.355 2.897 -3.062 257 HA ALA 32 HA ALA 32 12.195 2.769 -5.150 258 HB1 ALA 32 HB1 ALA 32 10.348 4.377 -5.027 259 HB2 ALA 32 HB2 ALA 32 11.894 5.166 -5.344 260 HB3 ALA 32 HB3 ALA 32 11.187 5.224 -3.728 261 H ASP 33 HN ASP 33 12.530 4.013 -1.868 262 HA ASP 33 HA ASP 33 15.200 4.929 -2.193 263 HB2 ASP 33 HB2 ASP 33 13.880 5.812 -0.379 264 HB3 ASP 33 HB1 ASP 33 13.638 4.201 0.290 265 HA 4PH 34 HA 4PH 34 16.162 0.616 -0.394 266 HB2 4PH 34 HB1 4PH 34 13.665 -0.637 -1.557 267 HB3 4PH 34 HB2 4PH 34 13.899 -0.239 0.139 268 HD2 4PH 34 HD2 4PH 34 14.141 -2.781 -2.279 269 HD1 4PH 34 HD1 4PH 34 15.977 -1.329 1.273 270 HE2 4PH 34 HE2 4PH 34 15.117 -5.001 -1.884 271 HE1 4PH 34 HE1 4PH 34 16.954 -3.547 1.681 272 H33 4PH 34 H33 4PH 34 17.616 -5.718 -0.332 273 H33A 4PH 34 H33A 4PH 34 16.764 -5.822 1.210 274 H33B 4PH 34 H33B 4PH 34 16.003 -6.417 -0.273 275 H 4PH 34 HN 4PH 34 13.786 1.863 -1.296 276 HN1 NH2 35 HN1 NH2 35 17.875 0.184 -1.578 277 HN2 NH2 35 HN2 NH2 35 17.889 -0.235 -3.254 Start of MODEL 7 1 H1 ACE 0 HA1 ACE 0 11.511 -0.297 4.933 2 H2 ACE 0 HA2 ACE 0 12.034 0.189 6.544 3 H3 ACE 0 HA3 ACE 0 10.716 -0.970 6.388 4 HA PRO 1 HA PRO 1 11.974 -3.960 4.379 5 HB2 PRO 1 HB2 PRO 1 10.216 -5.257 6.348 6 HB3 PRO 1 HB1 PRO 1 11.498 -5.962 5.346 7 HG2 PRO 1 HG2 PRO 1 11.765 -5.685 7.991 8 HG3 PRO 1 HG1 PRO 1 13.139 -5.522 6.875 9 HD2 PRO 1 HD2 PRO 1 11.540 -3.382 8.226 10 HD3 PRO 1 HD1 PRO 1 13.295 -3.480 7.965 11 HA PRO 2 HA PRO 2 8.242 -1.392 3.964 12 HB2 PRO 2 HB2 PRO 2 8.590 -1.920 1.108 13 HB3 PRO 2 HB1 PRO 2 8.661 -0.370 1.968 14 HG2 PRO 2 HG2 PRO 2 10.818 -1.545 0.850 15 HG3 PRO 2 HG1 PRO 2 10.900 -0.471 2.261 16 HD2 PRO 2 HD2 PRO 2 11.055 -3.452 2.146 17 HD3 PRO 2 HD1 PRO 2 11.917 -2.309 3.197 18 H THR 3 HN THR 3 6.457 -2.502 4.441 19 HA THR 3 HA THR 3 5.991 -5.159 3.518 20 HB THR 3 HB THR 3 3.744 -4.777 4.690 21 HG1 THR 3 HG1 THR 3 3.696 -2.927 6.035 22 HG21 THR 3 HG21 THR 3 4.743 -4.951 6.917 23 HG22 THR 3 HG22 THR 3 6.287 -4.395 6.274 24 HG23 THR 3 HG23 THR 3 5.620 -5.941 5.752 25 H LYS 4 HN LYS 4 5.047 -5.724 1.663 26 HA LYS 4 HA LYS 4 3.873 -3.752 -0.041 27 HB2 LYS 4 HB2 LYS 4 3.604 -5.477 -1.660 28 HB3 LYS 4 HB1 LYS 4 5.126 -5.810 -0.844 29 HG2 LYS 4 HG2 LYS 4 4.091 -7.537 0.472 30 HG3 LYS 4 HG1 LYS 4 2.510 -7.156 -0.219 31 HD2 LYS 4 HD2 LYS 4 3.416 -7.728 -2.460 32 HD3 LYS 4 HD1 LYS 4 4.917 -8.233 -1.683 33 HE2 LYS 4 HE2 LYS 4 3.740 -9.943 -0.442 34 HE3 LYS 4 HE1 LYS 4 2.198 -9.399 -1.099 35 HZ1 LYS 4 HZ1 LYS 4 2.921 -11.308 -2.307 36 HZ2 LYS 4 HZ2 LYS 4 4.439 -10.628 -2.605 37 HZ3 LYS 4 HZ3 LYS 4 3.062 -9.969 -3.327 38 HA PRO 5 HA PRO 5 -0.264 -4.199 1.491 39 HB2 PRO 5 HB2 PRO 5 -1.479 -2.594 -0.307 40 HB3 PRO 5 HB1 PRO 5 -0.431 -1.950 0.965 41 HG2 PRO 5 HG2 PRO 5 0.107 -2.308 -1.920 42 HG3 PRO 5 HG1 PRO 5 0.680 -1.059 -0.800 43 HD2 PRO 5 HD2 PRO 5 2.137 -3.274 -1.651 44 HD3 PRO 5 HD1 PRO 5 2.521 -2.252 -0.253 45 H THR 6 HN THR 6 -2.231 -5.217 0.920 46 HA THR 6 HA THR 6 -2.004 -6.886 -1.491 47 HB THR 6 HB THR 6 -2.049 -8.068 0.731 48 HG1 THR 6 HG1 THR 6 -4.256 -9.178 -0.269 49 HG21 THR 6 HG21 THR 6 -4.930 -7.171 0.750 50 HG22 THR 6 HG22 THR 6 -3.678 -6.619 1.860 51 HG23 THR 6 HG23 THR 6 -4.189 -8.305 1.878 52 H LYS 7 HN LYS 7 -3.772 -7.186 -2.828 53 HA LYS 7 HA LYS 7 -5.350 -4.925 -3.307 54 HB2 LYS 7 HB2 LYS 7 -5.567 -7.761 -4.295 55 HB3 LYS 7 HB1 LYS 7 -6.631 -6.478 -4.854 56 HG2 LYS 7 HG2 LYS 7 -3.629 -6.470 -5.103 57 HG3 LYS 7 HG1 LYS 7 -4.762 -6.897 -6.389 58 HD2 LYS 7 HD2 LYS 7 -5.757 -4.633 -6.204 59 HD3 LYS 7 HD1 LYS 7 -4.532 -4.226 -5.002 60 HE2 LYS 7 HE2 LYS 7 -2.774 -4.598 -6.634 61 HE3 LYS 7 HE1 LYS 7 -3.970 -5.070 -7.838 62 HZ1 LYS 7 HZ1 LYS 7 -3.740 -2.394 -6.576 63 HZ2 LYS 7 HZ2 LYS 7 -4.914 -2.841 -7.706 64 HZ3 LYS 7 HZ3 LYS 7 -3.283 -2.790 -8.154 65 HA PRO 8 HA PRO 8 -8.627 -5.666 -0.316 66 HB2 PRO 8 HB2 PRO 8 -9.756 -3.240 -1.563 67 HB3 PRO 8 HB1 PRO 8 -9.304 -3.526 0.129 68 HG2 PRO 8 HG2 PRO 8 -7.905 -1.887 -1.444 69 HG3 PRO 8 HG1 PRO 8 -7.126 -2.886 -0.201 70 HD2 PRO 8 HD2 PRO 8 -7.271 -3.331 -3.163 71 HD3 PRO 8 HD1 PRO 8 -5.905 -3.572 -2.044 72 H GLY 9 HN GLY 9 -10.390 -6.872 -0.614 73 HA2 GLY 9 HA2 GLY 9 -11.518 -7.020 -3.325 74 HA3 GLY 9 HA1 GLY 9 -11.691 -8.248 -2.080 75 H ASP 10 HN ASP 10 -12.909 -7.539 -0.116 76 HA ASP 10 HA ASP 10 -15.346 -6.178 -0.960 77 HB2 ASP 10 HB2 ASP 10 -14.762 -7.485 1.704 78 HB3 ASP 10 HB1 ASP 10 -16.338 -7.053 1.053 79 H ASN 11 HN ASN 11 -12.574 -5.771 1.051 80 HA ASN 11 HA ASN 11 -13.584 -3.471 2.463 81 HB2 ASN 11 HB2 ASN 11 -11.284 -3.307 3.374 82 HB3 ASN 11 HB1 ASN 11 -11.983 -4.904 3.600 83 HD21 ASN 11 HD21 ASN 11 -9.175 -3.962 3.480 84 HD22 ASN 11 HD22 ASN 11 -8.423 -4.939 2.275 85 H ALA 12 HN ALA 12 -13.020 -3.770 -0.605 86 HA ALA 12 HA ALA 12 -11.192 -1.630 -1.150 87 HB1 ALA 12 HB1 ALA 12 -13.099 -3.017 -3.020 88 HB2 ALA 12 HB2 ALA 12 -11.464 -3.563 -2.658 89 HB3 ALA 12 HB3 ALA 12 -11.719 -2.017 -3.472 90 H THR 13 HN THR 13 -13.648 -1.111 0.460 91 HA THR 13 HA THR 13 -15.448 0.485 -1.011 92 HB THR 13 HB THR 13 -15.954 1.512 1.252 93 HG1 THR 13 HG1 THR 13 -14.849 -0.308 2.802 94 HG21 THR 13 HG21 THR 13 -16.019 -1.502 1.068 95 HG22 THR 13 HG22 THR 13 -17.193 -0.405 0.346 96 HG23 THR 13 HG23 THR 13 -17.040 -0.499 2.099 97 HA PRO 14 HA PRO 14 -13.062 3.919 -2.343 98 HB2 PRO 14 HB2 PRO 14 -15.417 5.471 -1.333 99 HB3 PRO 14 HB1 PRO 14 -14.585 5.581 -2.896 100 HG2 PRO 14 HG2 PRO 14 -16.911 4.327 -2.652 101 HG3 PRO 14 HG1 PRO 14 -15.647 3.752 -3.761 102 HD2 PRO 14 HD2 PRO 14 -16.581 2.571 -1.217 103 HD3 PRO 14 HD1 PRO 14 -15.761 1.803 -2.585 104 H GLU 15 HN GLU 15 -14.702 4.206 0.774 105 HA GLU 15 HA GLU 15 -13.308 6.434 1.740 106 HB2 GLU 15 HB2 GLU 15 -14.650 4.167 3.207 107 HB3 GLU 15 HB1 GLU 15 -14.088 5.645 3.976 108 HG2 GLU 15 HG2 GLU 15 -15.660 6.957 2.796 109 HG3 GLU 15 HG1 GLU 15 -16.064 5.621 1.723 110 H LYS 16 HN LYS 16 -12.694 2.960 2.270 111 HA LYS 16 HA LYS 16 -10.236 3.626 3.678 112 HB2 LYS 16 HB2 LYS 16 -11.818 1.836 4.503 113 HB3 LYS 16 HB1 LYS 16 -11.335 0.868 3.108 114 HG2 LYS 16 HG2 LYS 16 -9.019 0.909 3.887 115 HG3 LYS 16 HG1 LYS 16 -9.503 1.878 5.278 116 HD2 LYS 16 HD2 LYS 16 -11.039 0.018 5.933 117 HD3 LYS 16 HD1 LYS 16 -10.326 -0.951 4.641 118 HE2 LYS 16 HE2 LYS 16 -8.862 0.243 6.993 119 HE3 LYS 16 HE1 LYS 16 -9.284 -1.454 6.786 120 HZ1 LYS 16 HZ1 LYS 16 -7.841 -1.570 4.876 121 HZ2 LYS 16 HZ2 LYS 16 -6.972 -0.982 6.204 122 HZ3 LYS 16 HZ3 LYS 16 -7.484 0.079 4.994 123 H LEU 17 HN LEU 17 -11.286 2.743 0.558 124 HA LEU 17 HA LEU 17 -8.938 1.486 -0.399 125 HB2 LEU 17 HB2 LEU 17 -11.153 1.435 -1.530 126 HB3 LEU 17 HB1 LEU 17 -10.947 3.130 -1.929 127 HG LEU 17 HG LEU 17 -9.028 2.581 -3.342 128 HD11 LEU 17 HD11 LEU 17 -8.222 0.631 -2.118 129 HD12 LEU 17 HD12 LEU 17 -8.483 0.251 -3.819 130 HD13 LEU 17 HD13 LEU 17 -9.651 -0.273 -2.608 131 HD21 LEU 17 HD21 LEU 17 -10.261 1.377 -5.081 132 HD22 LEU 17 HD22 LEU 17 -11.255 2.615 -4.313 133 HD23 LEU 17 HD23 LEU 17 -11.475 0.917 -3.890 134 H ALA 18 HN ALA 18 -9.913 4.787 0.062 135 HA ALA 18 HA ALA 18 -7.873 6.087 -1.354 136 HB1 ALA 18 HB1 ALA 18 -9.842 7.245 -0.516 137 HB2 ALA 18 HB2 ALA 18 -8.370 8.003 0.090 138 HB3 ALA 18 HB3 ALA 18 -9.322 6.954 1.142 139 H LYS 19 HN LYS 19 -8.067 4.962 2.003 140 HA LYS 19 HA LYS 19 -5.498 5.725 2.815 141 HB2 LYS 19 HB2 LYS 19 -7.126 5.016 4.450 142 HB3 LYS 19 HB1 LYS 19 -7.241 3.424 3.718 143 HG2 LYS 19 HG2 LYS 19 -5.942 3.300 5.740 144 HG3 LYS 19 HG1 LYS 19 -4.910 2.979 4.346 145 HD2 LYS 19 HD2 LYS 19 -3.715 4.406 5.860 146 HD3 LYS 19 HD1 LYS 19 -4.156 5.354 4.439 147 HE2 LYS 19 HE2 LYS 19 -6.047 6.307 5.661 148 HE3 LYS 19 HE1 LYS 19 -5.625 5.340 7.074 149 HZ1 LYS 19 HZ1 LYS 19 -4.790 7.555 7.337 150 HZ2 LYS 19 HZ2 LYS 19 -3.983 7.487 5.853 151 HZ3 LYS 19 HZ3 LYS 19 -3.478 6.508 7.133 152 HA 4PH 20 HA 4PH 20 -4.288 1.386 1.194 153 HB2 4PH 20 HB1 4PH 20 -6.525 1.363 -0.843 154 HB3 4PH 20 HB2 4PH 20 -6.425 0.360 0.600 155 HD2 4PH 20 HD2 4PH 20 -5.619 0.627 -2.846 156 HD1 4PH 20 HD1 4PH 20 -4.457 -1.246 0.783 157 HE2 4PH 20 HE2 4PH 20 -4.386 -1.071 -4.126 158 HE1 4PH 20 HE1 4PH 20 -3.239 -2.956 -0.485 159 H33 4PH 20 H33 4PH 20 -2.633 -2.603 -4.008 160 H33A 4PH 20 H33A 4PH 20 -2.158 -3.381 -2.499 161 H33B 4PH 20 H33B 4PH 20 -3.626 -3.888 -3.337 162 H 4PH 20 HN 4PH 20 -6.682 2.826 1.196 163 H GLN 21 HN GLN 21 -5.579 3.717 -1.171 164 HA GLN 21 HA GLN 21 -3.452 3.606 -2.995 165 HB2 GLN 21 HB2 GLN 21 -5.287 5.899 -2.279 166 HB3 GLN 21 HB1 GLN 21 -4.172 5.922 -3.639 167 HG2 GLN 21 HG2 GLN 21 -6.378 3.912 -3.271 168 HG3 GLN 21 HG1 GLN 21 -6.494 5.365 -4.265 169 HE21 GLN 21 HE21 GLN 21 -4.985 2.234 -3.934 170 HE22 GLN 21 HE22 GLN 21 -4.444 2.108 -5.566 171 H ALA 22 HN ALA 22 -3.863 5.428 -0.016 172 HA ALA 22 HA ALA 22 -1.518 6.992 -0.232 173 HB1 ALA 22 HB1 ALA 22 -2.989 6.090 2.239 174 HB2 ALA 22 HB2 ALA 22 -3.340 7.543 1.304 175 HB3 ALA 22 HB3 ALA 22 -1.802 7.392 2.157 176 H ASP 23 HN ASP 23 -2.220 3.845 1.202 177 HA ASP 23 HA ASP 23 0.302 3.383 2.357 178 HB2 ASP 23 HB2 ASP 23 -1.857 2.033 2.703 179 HB3 ASP 23 HB1 ASP 23 -1.424 1.195 1.215 180 H LEU 24 HN LEU 24 -0.933 2.774 -0.899 181 HA LEU 24 HA LEU 24 1.343 1.473 -1.914 182 HB2 LEU 24 HB2 LEU 24 -0.899 2.993 -3.151 183 HB3 LEU 24 HB1 LEU 24 0.527 2.697 -4.127 184 HG LEU 24 HG LEU 24 -1.266 1.036 -4.482 185 HD11 LEU 24 HD11 LEU 24 1.280 -0.045 -3.277 186 HD12 LEU 24 HD12 LEU 24 1.034 0.438 -4.955 187 HD13 LEU 24 HD13 LEU 24 0.166 -0.951 -4.301 188 HD21 LEU 24 HD21 LEU 24 -2.182 0.972 -2.231 189 HD22 LEU 24 HD22 LEU 24 -0.687 0.252 -1.633 190 HD23 LEU 24 HD23 LEU 24 -1.707 -0.641 -2.762 191 H ALA 25 HN ALA 25 0.535 4.903 -1.689 192 HA ALA 25 HA ALA 25 2.817 5.863 -3.044 193 HB1 ALA 25 HB1 ALA 25 1.177 7.197 -0.889 194 HB2 ALA 25 HB2 ALA 25 0.862 7.261 -2.624 195 HB3 ALA 25 HB3 ALA 25 2.319 8.006 -1.963 196 H LYS 26 HN LYS 26 2.188 5.086 0.336 197 HA LYS 26 HA LYS 26 4.716 5.905 1.320 198 HB2 LYS 26 HB2 LYS 26 2.754 3.880 2.412 199 HB3 LYS 26 HB1 LYS 26 4.148 4.493 3.283 200 HG2 LYS 26 HG2 LYS 26 3.224 6.734 3.248 201 HG3 LYS 26 HG1 LYS 26 1.851 6.169 2.296 202 HD2 LYS 26 HD2 LYS 26 1.171 6.354 4.593 203 HD3 LYS 26 HD1 LYS 26 1.248 4.645 4.163 204 HE2 LYS 26 HE2 LYS 26 2.208 5.002 6.359 205 HE3 LYS 26 HE1 LYS 26 3.458 4.491 5.228 206 HZ1 LYS 26 HZ1 LYS 26 4.115 6.348 6.710 207 HZ2 LYS 26 HZ2 LYS 26 2.955 7.322 5.963 208 HZ3 LYS 26 HZ3 LYS 26 4.251 6.715 5.069 209 HA 4PH 27 HA 4PH 27 5.659 1.244 0.708 210 HB2 4PH 27 HB1 4PH 27 3.488 0.971 -1.376 211 HB3 4PH 27 HB2 4PH 27 3.546 0.206 0.202 212 HD2 4PH 27 HD2 4PH 27 3.856 -0.415 -3.144 213 HD1 4PH 27 HD1 4PH 27 5.879 -1.204 0.518 214 HE2 4PH 27 HE2 4PH 27 4.916 -2.388 -4.156 215 HE1 4PH 27 HE1 4PH 27 6.934 -3.182 -0.489 216 H33 4PH 27 H33 4PH 27 5.952 -4.420 -3.717 217 H33A 4PH 27 H33A 4PH 27 7.541 -3.725 -3.392 218 H33B 4PH 27 H33B 4PH 27 6.758 -4.759 -2.191 219 H 4PH 27 HN 4PH 27 3.428 2.857 0.120 220 H GLN 28 HN GLN 28 4.732 2.933 -2.289 221 HA GLN 28 HA GLN 28 6.909 2.043 -3.821 222 HB2 GLN 28 HB2 GLN 28 5.204 4.526 -4.050 223 HB3 GLN 28 HB1 GLN 28 6.403 4.060 -5.253 224 HG2 GLN 28 HG2 GLN 28 5.195 2.078 -5.801 225 HG3 GLN 28 HG1 GLN 28 4.115 2.282 -4.424 226 HE21 GLN 28 HE21 GLN 28 3.525 2.045 -7.279 227 HE22 GLN 28 HE22 GLN 28 2.615 3.455 -7.691 228 H LYS 29 HN LYS 29 6.501 4.902 -1.808 229 HA LYS 29 HA LYS 29 9.005 6.082 -2.372 230 HB2 LYS 29 HB2 LYS 29 7.255 7.424 -1.445 231 HB3 LYS 29 HB1 LYS 29 7.082 6.356 -0.064 232 HG2 LYS 29 HG2 LYS 29 9.225 7.056 0.799 233 HG3 LYS 29 HG1 LYS 29 9.500 8.053 -0.631 234 HD2 LYS 29 HD2 LYS 29 7.684 9.501 -0.057 235 HD3 LYS 29 HD1 LYS 29 7.169 8.424 1.241 236 HE2 LYS 29 HE2 LYS 29 9.852 9.782 1.190 237 HE3 LYS 29 HE1 LYS 29 8.431 10.491 1.952 238 HZ1 LYS 29 HZ1 LYS 29 9.560 7.839 2.666 239 HZ2 LYS 29 HZ2 LYS 29 8.309 8.655 3.458 240 HZ3 LYS 29 HZ3 LYS 29 9.881 9.272 3.506 241 H ASP 30 HN ASP 30 7.917 3.853 0.155 242 HA ASP 30 HA ASP 30 10.418 3.965 1.563 243 HB2 ASP 30 HB2 ASP 30 8.156 3.481 2.615 244 HB3 ASP 30 HB1 ASP 30 8.269 1.872 1.910 245 H LEU 31 HN LEU 31 8.948 1.818 -0.794 246 HA LEU 31 HA LEU 31 10.802 -0.293 -0.661 247 HB2 LEU 31 HB2 LEU 31 8.517 -0.077 -1.906 248 HB3 LEU 31 HB1 LEU 31 9.478 0.584 -3.209 249 HG LEU 31 HG LEU 31 8.908 -1.834 -3.445 250 HD11 LEU 31 HD11 LEU 31 10.786 -0.916 -4.664 251 HD12 LEU 31 HD12 LEU 31 11.146 -2.555 -4.124 252 HD13 LEU 31 HD13 LEU 31 11.839 -1.173 -3.274 253 HD21 LEU 31 HD21 LEU 31 9.131 -2.347 -1.027 254 HD22 LEU 31 HD22 LEU 31 10.884 -2.234 -1.214 255 HD23 LEU 31 HD23 LEU 31 9.980 -3.471 -2.087 256 H ALA 32 HN ALA 32 10.713 2.670 -2.556 257 HA ALA 32 HA ALA 32 13.077 2.234 -4.023 258 HB1 ALA 32 HB1 ALA 32 11.343 3.862 -4.640 259 HB2 ALA 32 HB2 ALA 32 12.944 4.591 -4.560 260 HB3 ALA 32 HB3 ALA 32 11.794 4.846 -3.248 261 H ASP 33 HN ASP 33 12.429 3.572 -0.870 262 HA ASP 33 HA ASP 33 15.058 4.607 -0.416 263 HB2 ASP 33 HB2 ASP 33 13.125 5.519 0.773 264 HB3 ASP 33 HB1 ASP 33 12.820 3.955 1.515 265 HA 4PH 34 HA 4PH 34 15.300 0.385 1.834 266 HB2 4PH 34 HB1 4PH 34 13.540 -0.924 -0.249 267 HB3 4PH 34 HB2 4PH 34 13.047 -0.496 1.381 268 HD2 4PH 34 HD2 4PH 34 13.962 -3.148 -0.609 269 HD1 4PH 34 HD1 4PH 34 14.729 -1.511 3.242 270 HE2 4PH 34 HE2 4PH 34 14.620 -5.372 0.200 271 HE1 4PH 34 HE1 4PH 34 15.382 -3.733 4.062 272 H33 4PH 34 H33 4PH 34 15.827 -6.519 1.830 273 H33A 4PH 34 H33A 4PH 34 16.139 -5.843 3.431 274 H33B 4PH 34 H33B 4PH 34 14.531 -6.453 3.019 275 H 4PH 34 HN 4PH 34 13.525 1.537 -0.044 276 HN1 NH2 35 HN1 NH2 35 15.395 0.811 -1.604 277 HN2 NH2 35 HN2 NH2 35 16.912 0.030 -1.876 Start of MODEL 8 1 H1 ACE 0 HA1 ACE 0 13.843 -2.452 5.613 2 H2 ACE 0 HA2 ACE 0 13.398 -1.275 6.846 3 H3 ACE 0 HA3 ACE 0 12.515 -1.289 5.321 4 HA PRO 1 HA PRO 1 12.286 -3.909 4.006 5 HB2 PRO 1 HB2 PRO 1 10.710 -6.327 4.715 6 HB3 PRO 1 HB1 PRO 1 12.110 -6.172 3.636 7 HG2 PRO 1 HG2 PRO 1 12.335 -7.329 6.013 8 HG3 PRO 1 HG1 PRO 1 13.631 -6.309 5.347 9 HD2 PRO 1 HD2 PRO 1 11.631 -5.662 7.472 10 HD3 PRO 1 HD1 PRO 1 13.340 -5.194 7.344 11 HA PRO 2 HA PRO 2 8.186 -1.977 3.992 12 HB2 PRO 2 HB2 PRO 2 8.725 -1.803 1.093 13 HB3 PRO 2 HB1 PRO 2 8.373 -0.503 2.246 14 HG2 PRO 2 HG2 PRO 2 10.803 -0.873 1.177 15 HG3 PRO 2 HG1 PRO 2 10.551 -0.210 2.802 16 HD2 PRO 2 HD2 PRO 2 11.469 -2.919 1.992 17 HD3 PRO 2 HD1 PRO 2 11.881 -1.962 3.429 18 H THR 3 HN THR 3 6.444 -3.267 4.019 19 HA THR 3 HA THR 3 6.376 -5.599 2.266 20 HB THR 3 HB THR 3 4.362 -6.192 3.734 21 HG1 THR 3 HG1 THR 3 4.476 -5.109 5.826 22 HG21 THR 3 HG21 THR 3 7.103 -5.973 4.983 23 HG22 THR 3 HG22 THR 3 6.520 -7.290 3.967 24 HG23 THR 3 HG23 THR 3 5.799 -7.014 5.552 25 H LYS 4 HN LYS 4 4.735 -5.999 0.839 26 HA LYS 4 HA LYS 4 3.287 -3.683 -0.087 27 HB2 LYS 4 HB2 LYS 4 2.692 -4.970 -1.997 28 HB3 LYS 4 HB1 LYS 4 4.343 -5.437 -1.613 29 HG2 LYS 4 HG2 LYS 4 3.538 -7.452 -0.526 30 HG3 LYS 4 HG1 LYS 4 1.872 -6.976 -0.861 31 HD2 LYS 4 HD2 LYS 4 2.411 -7.030 -3.291 32 HD3 LYS 4 HD1 LYS 4 4.010 -7.656 -2.882 33 HE2 LYS 4 HE2 LYS 4 2.959 -9.583 -1.783 34 HE3 LYS 4 HE1 LYS 4 1.372 -8.962 -2.224 35 HZ1 LYS 4 HZ1 LYS 4 1.993 -9.171 -4.551 36 HZ2 LYS 4 HZ2 LYS 4 2.086 -10.659 -3.759 37 HZ3 LYS 4 HZ3 LYS 4 3.498 -9.800 -4.112 38 HA PRO 5 HA PRO 5 -0.496 -4.865 2.020 39 HB2 PRO 5 HB2 PRO 5 -2.148 -3.079 0.879 40 HB3 PRO 5 HB1 PRO 5 -0.918 -2.569 2.050 41 HG2 PRO 5 HG2 PRO 5 -0.848 -2.422 -0.929 42 HG3 PRO 5 HG1 PRO 5 -0.361 -1.208 0.272 43 HD2 PRO 5 HD2 PRO 5 1.404 -2.849 -1.002 44 HD3 PRO 5 HD1 PRO 5 1.684 -2.183 0.624 45 H THR 6 HN THR 6 -2.437 -5.977 1.463 46 HA THR 6 HA THR 6 -2.227 -7.338 -1.077 47 HB THR 6 HB THR 6 -2.783 -8.562 1.039 48 HG1 THR 6 HG1 THR 6 -4.967 -9.197 -0.443 49 HG21 THR 6 HG21 THR 6 -5.451 -7.193 0.687 50 HG22 THR 6 HG22 THR 6 -4.337 -6.985 2.038 51 HG23 THR 6 HG23 THR 6 -5.134 -8.536 1.784 52 H LYS 7 HN LYS 7 -4.027 -7.587 -2.507 53 HA LYS 7 HA LYS 7 -5.080 -5.091 -3.295 54 HB2 LYS 7 HB2 LYS 7 -5.858 -7.865 -4.203 55 HB3 LYS 7 HB1 LYS 7 -6.262 -6.368 -5.029 56 HG2 LYS 7 HG2 LYS 7 -3.486 -7.434 -4.581 57 HG3 LYS 7 HG1 LYS 7 -4.393 -7.499 -6.092 58 HD2 LYS 7 HD2 LYS 7 -4.485 -5.022 -6.090 59 HD3 LYS 7 HD1 LYS 7 -3.468 -5.022 -4.644 60 HE2 LYS 7 HE2 LYS 7 -2.134 -4.632 -6.634 61 HE3 LYS 7 HE1 LYS 7 -1.705 -6.168 -5.884 62 HZ1 LYS 7 HZ1 LYS 7 -1.894 -6.327 -8.303 63 HZ2 LYS 7 HZ2 LYS 7 -3.518 -5.863 -8.212 64 HZ3 LYS 7 HZ3 LYS 7 -3.017 -7.321 -7.524 65 HA PRO 8 HA PRO 8 -8.644 -5.065 -0.603 66 HB2 PRO 8 HB2 PRO 8 -9.573 -2.894 -2.373 67 HB3 PRO 8 HB1 PRO 8 -9.241 -2.865 -0.629 68 HG2 PRO 8 HG2 PRO 8 -7.662 -1.637 -2.402 69 HG3 PRO 8 HG1 PRO 8 -7.026 -2.376 -0.919 70 HD2 PRO 8 HD2 PRO 8 -6.936 -3.391 -3.726 71 HD3 PRO 8 HD1 PRO 8 -5.718 -3.505 -2.434 72 H GLY 9 HN GLY 9 -9.873 -6.802 -1.025 73 HA2 GLY 9 HA2 GLY 9 -11.610 -6.736 -3.388 74 HA3 GLY 9 HA1 GLY 9 -11.378 -8.121 -2.327 75 H ASP 10 HN ASP 10 -11.881 -7.459 0.056 76 HA ASP 10 HA ASP 10 -14.672 -6.726 0.113 77 HB2 ASP 10 HB2 ASP 10 -13.968 -8.558 1.510 78 HB3 ASP 10 HB1 ASP 10 -12.731 -7.567 2.276 79 H ASN 11 HN ASN 11 -11.629 -5.416 1.351 80 HA ASN 11 HA ASN 11 -12.971 -3.171 2.573 81 HB2 ASN 11 HB2 ASN 11 -10.781 -2.487 3.363 82 HB3 ASN 11 HB1 ASN 11 -11.020 -4.198 3.675 83 HD21 ASN 11 HD21 ASN 11 -9.201 -1.831 1.930 84 HD22 ASN 11 HD22 ASN 11 -8.008 -2.916 1.307 85 H ALA 12 HN ALA 12 -12.638 -3.730 -0.471 86 HA ALA 12 HA ALA 12 -11.137 -1.559 -1.520 87 HB1 ALA 12 HB1 ALA 12 -11.588 -3.626 -2.767 88 HB2 ALA 12 HB2 ALA 12 -12.065 -2.179 -3.657 89 HB3 ALA 12 HB3 ALA 12 -13.290 -3.173 -2.865 90 H THR 13 HN THR 13 -13.748 -1.294 0.287 91 HA THR 13 HA THR 13 -15.622 0.280 -1.007 92 HB THR 13 HB THR 13 -15.958 1.342 1.261 93 HG1 THR 13 HG1 THR 13 -13.519 0.254 1.627 94 HG21 THR 13 HG21 THR 13 -16.817 -0.706 2.273 95 HG22 THR 13 HG22 THR 13 -15.864 -1.674 1.149 96 HG23 THR 13 HG23 THR 13 -17.174 -0.659 0.547 97 HA PRO 14 HA PRO 14 -13.703 3.902 -2.578 98 HB2 PRO 14 HB2 PRO 14 -15.955 5.289 -1.168 99 HB3 PRO 14 HB1 PRO 14 -15.391 5.477 -2.839 100 HG2 PRO 14 HG2 PRO 14 -17.572 4.074 -2.259 101 HG3 PRO 14 HG1 PRO 14 -16.471 3.606 -3.574 102 HD2 PRO 14 HD2 PRO 14 -16.912 2.308 -0.959 103 HD3 PRO 14 HD1 PRO 14 -16.264 1.631 -2.461 104 H GLU 15 HN GLU 15 -14.880 4.182 0.778 105 HA GLU 15 HA GLU 15 -13.256 6.422 1.409 106 HB2 GLU 15 HB2 GLU 15 -14.641 4.402 3.173 107 HB3 GLU 15 HB1 GLU 15 -13.818 5.827 3.787 108 HG2 GLU 15 HG2 GLU 15 -15.348 7.265 2.601 109 HG3 GLU 15 HG1 GLU 15 -16.120 5.865 1.859 110 H LYS 16 HN LYS 16 -12.881 2.953 2.010 111 HA LYS 16 HA LYS 16 -10.379 3.367 3.391 112 HB2 LYS 16 HB2 LYS 16 -12.075 1.644 4.061 113 HB3 LYS 16 HB1 LYS 16 -11.686 0.762 2.587 114 HG2 LYS 16 HG2 LYS 16 -9.533 0.233 3.344 115 HG3 LYS 16 HG1 LYS 16 -9.590 1.455 4.619 116 HD2 LYS 16 HD2 LYS 16 -11.341 0.192 5.756 117 HD3 LYS 16 HD1 LYS 16 -11.296 -1.027 4.486 118 HE2 LYS 16 HE2 LYS 16 -9.016 -1.596 5.068 119 HE3 LYS 16 HE1 LYS 16 -8.970 -0.299 6.262 120 HZ1 LYS 16 HZ1 LYS 16 -9.367 -2.446 7.295 121 HZ2 LYS 16 HZ2 LYS 16 -10.756 -2.669 6.361 122 HZ3 LYS 16 HZ3 LYS 16 -10.701 -1.431 7.507 123 H LEU 17 HN LEU 17 -11.418 2.859 0.205 124 HA LEU 17 HA LEU 17 -9.145 1.576 -0.879 125 HB2 LEU 17 HB2 LEU 17 -11.342 1.788 -2.017 126 HB3 LEU 17 HB1 LEU 17 -11.047 3.505 -2.210 127 HG LEU 17 HG LEU 17 -9.105 2.993 -3.642 128 HD11 LEU 17 HD11 LEU 17 -8.789 0.706 -4.445 129 HD12 LEU 17 HD12 LEU 17 -10.033 0.141 -3.331 130 HD13 LEU 17 HD13 LEU 17 -8.531 0.816 -2.706 131 HD21 LEU 17 HD21 LEU 17 -10.405 2.193 -5.558 132 HD22 LEU 17 HD22 LEU 17 -11.289 3.404 -4.627 133 HD23 LEU 17 HD23 LEU 17 -11.696 1.696 -4.463 134 H ALA 18 HN ALA 18 -9.976 4.917 -0.227 135 HA ALA 18 HA ALA 18 -7.706 6.099 -1.438 136 HB1 ALA 18 HB1 ALA 18 -8.279 8.069 -0.079 137 HB2 ALA 18 HB2 ALA 18 -9.457 7.096 0.803 138 HB3 ALA 18 HB3 ALA 18 -9.679 7.406 -0.918 139 H LYS 19 HN LYS 19 -8.435 4.913 1.780 140 HA LYS 19 HA LYS 19 -6.038 5.619 3.058 141 HB2 LYS 19 HB2 LYS 19 -8.079 4.858 4.224 142 HB3 LYS 19 HB1 LYS 19 -7.847 3.246 3.566 143 HG2 LYS 19 HG2 LYS 19 -5.780 3.010 4.803 144 HG3 LYS 19 HG1 LYS 19 -5.950 4.650 5.435 145 HD2 LYS 19 HD2 LYS 19 -8.085 3.982 6.482 146 HD3 LYS 19 HD1 LYS 19 -7.825 2.335 5.910 147 HE2 LYS 19 HE2 LYS 19 -5.784 2.190 7.230 148 HE3 LYS 19 HE1 LYS 19 -6.005 3.852 7.774 149 HZ1 LYS 19 HZ1 LYS 19 -8.061 3.195 8.849 150 HZ2 LYS 19 HZ2 LYS 19 -6.773 2.264 9.427 151 HZ3 LYS 19 HZ3 LYS 19 -7.864 1.602 8.318 152 HA 4PH 20 HA 4PH 20 -4.600 1.329 1.431 153 HB2 4PH 20 HB1 4PH 20 -6.621 1.431 -0.815 154 HB3 4PH 20 HB2 4PH 20 -6.614 0.311 0.537 155 HD2 4PH 20 HD2 4PH 20 -5.684 0.800 -2.816 156 HD1 4PH 20 HD1 4PH 20 -4.537 -1.239 0.731 157 HE2 4PH 20 HE2 4PH 20 -4.394 -0.800 -4.165 158 HE1 4PH 20 HE1 4PH 20 -3.253 -2.850 -0.608 159 H33 4PH 20 H33 4PH 20 -1.991 -2.466 -3.324 160 H33A 4PH 20 H33A 4PH 20 -3.001 -3.791 -2.731 161 H33B 4PH 20 H33B 4PH 20 -3.450 -2.914 -4.202 162 H 4PH 20 HN 4PH 20 -6.976 2.805 1.152 163 H GLN 21 HN GLN 21 -5.607 3.671 -1.066 164 HA GLN 21 HA GLN 21 -3.287 3.587 -2.616 165 HB2 GLN 21 HB2 GLN 21 -5.251 5.822 -2.135 166 HB3 GLN 21 HB1 GLN 21 -3.947 5.928 -3.309 167 HG2 GLN 21 HG2 GLN 21 -6.102 3.831 -3.319 168 HG3 GLN 21 HG1 GLN 21 -6.109 5.296 -4.304 169 HE21 GLN 21 HE21 GLN 21 -4.612 2.189 -3.802 170 HE22 GLN 21 HE22 GLN 21 -3.805 2.114 -5.324 171 H ALA 22 HN ALA 22 -3.991 5.354 0.326 172 HA ALA 22 HA ALA 22 -1.778 7.084 0.325 173 HB1 ALA 22 HB1 ALA 22 -3.245 5.908 2.681 174 HB2 ALA 22 HB2 ALA 22 -3.722 7.354 1.791 175 HB3 ALA 22 HB3 ALA 22 -2.212 7.339 2.703 176 H ASP 23 HN ASP 23 -2.221 3.815 1.597 177 HA ASP 23 HA ASP 23 0.356 3.597 2.765 178 HB2 ASP 23 HB2 ASP 23 -1.613 2.076 3.251 179 HB3 ASP 23 HB1 ASP 23 -1.299 1.301 1.702 180 H LEU 24 HN LEU 24 -0.932 2.845 -0.425 181 HA LEU 24 HA LEU 24 1.343 1.590 -1.473 182 HB2 LEU 24 HB2 LEU 24 -0.982 3.007 -2.680 183 HB3 LEU 24 HB1 LEU 24 0.399 2.654 -3.701 184 HG LEU 24 HG LEU 24 -1.399 0.965 -3.869 185 HD11 LEU 24 HD11 LEU 24 0.928 0.361 -4.351 186 HD12 LEU 24 HD12 LEU 24 0.022 -0.993 -3.675 187 HD13 LEU 24 HD13 LEU 24 1.155 -0.097 -2.662 188 HD21 LEU 24 HD21 LEU 24 -2.222 1.054 -1.593 189 HD22 LEU 24 HD22 LEU 24 -0.698 0.394 -1.000 190 HD23 LEU 24 HD23 LEU 24 -1.751 -0.592 -2.017 191 H ALA 25 HN ALA 25 0.506 4.980 -1.140 192 HA ALA 25 HA ALA 25 2.597 6.032 -2.715 193 HB1 ALA 25 HB1 ALA 25 1.233 7.253 -0.316 194 HB2 ALA 25 HB2 ALA 25 0.678 7.366 -1.985 195 HB3 ALA 25 HB3 ALA 25 2.200 8.121 -1.510 196 H LYS 26 HN LYS 26 2.392 5.186 0.713 197 HA LYS 26 HA LYS 26 5.043 6.018 1.334 198 HB2 LYS 26 HB2 LYS 26 3.141 4.158 2.768 199 HB3 LYS 26 HB1 LYS 26 4.694 4.665 3.416 200 HG2 LYS 26 HG2 LYS 26 3.967 6.973 3.450 201 HG3 LYS 26 HG1 LYS 26 2.439 6.523 2.691 202 HD2 LYS 26 HD2 LYS 26 2.139 6.830 5.082 203 HD3 LYS 26 HD1 LYS 26 1.887 5.141 4.642 204 HE2 LYS 26 HE2 LYS 26 3.179 5.274 6.681 205 HE3 LYS 26 HE1 LYS 26 4.180 4.631 5.383 206 HZ1 LYS 26 HZ1 LYS 26 5.149 6.842 5.106 207 HZ2 LYS 26 HZ2 LYS 26 5.391 6.253 6.669 208 HZ3 LYS 26 HZ3 LYS 26 4.210 7.425 6.386 209 HA 4PH 27 HA 4PH 27 5.805 1.302 0.919 210 HB2 4PH 27 HB1 4PH 27 3.359 0.979 -0.814 211 HB3 4PH 27 HB2 4PH 27 3.699 0.214 0.731 212 HD2 4PH 27 HD2 4PH 27 3.497 -0.354 -2.662 213 HD1 4PH 27 HD1 4PH 27 5.996 -1.228 0.671 214 HE2 4PH 27 HE2 4PH 27 4.394 -2.300 -3.853 215 HE1 4PH 27 HE1 4PH 27 6.897 -3.183 -0.518 216 H33 4PH 27 H33 4PH 27 5.483 -4.335 -3.619 217 H33A 4PH 27 H33A 4PH 27 7.102 -3.642 -3.491 218 H33B 4PH 27 H33B 4PH 27 6.490 -4.714 -2.226 219 H 4PH 27 HN 4PH 27 3.548 2.917 0.536 220 H GLN 28 HN GLN 28 4.599 2.850 -2.066 221 HA GLN 28 HA GLN 28 6.567 1.754 -3.752 222 HB2 GLN 28 HB2 GLN 28 4.897 4.257 -4.015 223 HB3 GLN 28 HB1 GLN 28 5.989 3.698 -5.277 224 HG2 GLN 28 HG2 GLN 28 4.720 1.625 -5.477 225 HG3 GLN 28 HG1 GLN 28 3.651 2.140 -4.174 226 HE21 GLN 28 HE21 GLN 28 2.182 3.812 -4.557 227 HE22 GLN 28 HE22 GLN 28 1.734 4.289 -6.153 228 H LYS 29 HN LYS 29 6.578 4.631 -1.743 229 HA LYS 29 HA LYS 29 8.974 5.663 -2.946 230 HB2 LYS 29 HB2 LYS 29 7.184 7.103 -1.947 231 HB3 LYS 29 HB1 LYS 29 7.676 6.525 -0.360 232 HG2 LYS 29 HG2 LYS 29 9.928 7.427 -0.762 233 HG3 LYS 29 HG1 LYS 29 9.374 8.066 -2.308 234 HD2 LYS 29 HD2 LYS 29 7.706 9.430 -1.120 235 HD3 LYS 29 HD1 LYS 29 8.321 8.816 0.417 236 HE2 LYS 29 HE2 LYS 29 9.841 10.444 -1.614 237 HE3 LYS 29 HE1 LYS 29 9.271 10.995 -0.041 238 HZ1 LYS 29 HZ1 LYS 29 10.745 9.397 1.011 239 HZ2 LYS 29 HZ2 LYS 29 11.621 10.436 0.008 240 HZ3 LYS 29 HZ3 LYS 29 11.284 8.860 -0.499 241 H ASP 30 HN ASP 30 8.153 3.984 0.082 242 HA ASP 30 HA ASP 30 10.835 4.179 1.082 243 HB2 ASP 30 HB2 ASP 30 8.756 3.923 2.525 244 HB3 ASP 30 HB1 ASP 30 8.740 2.227 2.050 245 H LEU 31 HN LEU 31 9.059 1.853 -0.824 246 HA LEU 31 HA LEU 31 10.852 -0.308 -0.669 247 HB2 LEU 31 HB2 LEU 31 8.487 -0.150 -1.731 248 HB3 LEU 31 HB1 LEU 31 9.323 0.426 -3.154 249 HG LEU 31 HG LEU 31 8.731 -1.979 -3.242 250 HD11 LEU 31 HD11 LEU 31 10.893 -2.799 -4.018 251 HD12 LEU 31 HD12 LEU 31 11.691 -1.425 -3.252 252 HD13 LEU 31 HD13 LEU 31 10.577 -1.162 -4.594 253 HD21 LEU 31 HD21 LEU 31 9.031 -2.437 -0.852 254 HD22 LEU 31 HD22 LEU 31 10.776 -2.281 -1.057 255 HD23 LEU 31 HD23 LEU 31 9.903 -3.575 -1.876 256 H ALA 32 HN ALA 32 10.727 2.522 -2.758 257 HA ALA 32 HA ALA 32 12.862 1.907 -4.453 258 HB1 ALA 32 HB1 ALA 32 11.898 4.608 -3.533 259 HB2 ALA 32 HB2 ALA 32 11.268 3.695 -4.904 260 HB3 ALA 32 HB3 ALA 32 12.923 4.302 -4.934 261 H ASP 33 HN ASP 33 12.751 3.283 -1.254 262 HA ASP 33 HA ASP 33 15.501 4.064 -1.160 263 HB2 ASP 33 HB2 ASP 33 13.772 5.118 0.259 264 HB3 ASP 33 HB1 ASP 33 13.550 3.593 1.108 265 HA 4PH 34 HA 4PH 34 15.815 -0.117 1.005 266 HB2 4PH 34 HB1 4PH 34 13.338 -1.265 -0.294 267 HB3 4PH 34 HB2 4PH 34 13.438 -0.671 1.354 268 HD2 4PH 34 HD2 4PH 34 13.482 -3.535 -0.616 269 HD1 4PH 34 HD1 4PH 34 15.376 -1.808 2.782 270 HE2 4PH 34 HE2 4PH 34 14.112 -5.776 0.168 271 HE1 4PH 34 HE1 4PH 34 16.008 -4.046 3.576 272 H33 4PH 34 H33 4PH 34 15.497 -6.318 3.442 273 H33A 4PH 34 H33A 4PH 34 14.719 -7.035 2.028 274 H33B 4PH 34 H33B 4PH 34 16.424 -6.571 1.966 275 H 4PH 34 HN 4PH 34 13.737 1.160 -0.509 276 HN1 NH2 35 HN1 NH2 35 17.657 -0.516 -0.032 277 HN2 NH2 35 HN2 NH2 35 17.802 -1.303 -1.564 Start of MODEL 9 1 H1 ACE 0 HA1 ACE 0 13.636 -4.146 4.996 2 H2 ACE 0 HA2 ACE 0 13.784 -4.457 3.268 3 H3 ACE 0 HA3 ACE 0 15.002 -5.110 4.361 4 HA PRO 1 HA PRO 1 12.959 -5.795 1.592 5 HB2 PRO 1 HB2 PRO 1 11.556 -8.412 1.366 6 HB3 PRO 1 HB1 PRO 1 12.703 -7.651 0.247 7 HG2 PRO 1 HG2 PRO 1 13.420 -9.719 1.744 8 HG3 PRO 1 HG1 PRO 1 14.543 -8.386 1.396 9 HD2 PRO 1 HD2 PRO 1 13.050 -8.983 3.908 10 HD3 PRO 1 HD1 PRO 1 14.672 -8.293 3.688 11 HA PRO 2 HA PRO 2 8.908 -4.578 3.127 12 HB2 PRO 2 HB2 PRO 2 8.499 -2.573 1.316 13 HB3 PRO 2 HB1 PRO 2 9.532 -2.381 2.747 14 HG2 PRO 2 HG2 PRO 2 10.296 -2.866 -0.079 15 HG3 PRO 2 HG1 PRO 2 11.071 -1.848 1.149 16 HD2 PRO 2 HD2 PRO 2 11.983 -4.328 0.441 17 HD3 PRO 2 HD1 PRO 2 12.259 -3.596 2.033 18 H THR 3 HN THR 3 7.429 -6.090 2.635 19 HA THR 3 HA THR 3 6.893 -6.846 -0.100 20 HB THR 3 HB THR 3 5.077 -8.264 1.084 21 HG1 THR 3 HG1 THR 3 5.738 -8.627 3.343 22 HG21 THR 3 HG21 THR 3 7.160 -9.182 0.181 23 HG22 THR 3 HG22 THR 3 6.723 -9.964 1.698 24 HG23 THR 3 HG23 THR 3 8.001 -8.750 1.669 25 H LYS 4 HN LYS 4 5.048 -6.447 -1.234 26 HA LYS 4 HA LYS 4 3.731 -4.001 -0.692 27 HB2 LYS 4 HB2 LYS 4 2.502 -4.382 -2.726 28 HB3 LYS 4 HB1 LYS 4 4.149 -4.940 -2.987 29 HG2 LYS 4 HG2 LYS 4 3.353 -7.248 -2.472 30 HG3 LYS 4 HG1 LYS 4 1.709 -6.608 -2.478 31 HD2 LYS 4 HD2 LYS 4 1.993 -5.886 -4.790 32 HD3 LYS 4 HD1 LYS 4 3.654 -6.483 -4.782 33 HE2 LYS 4 HE2 LYS 4 1.144 -8.124 -4.467 34 HE3 LYS 4 HE1 LYS 4 2.218 -8.097 -5.865 35 HZ1 LYS 4 HZ1 LYS 4 3.994 -8.950 -4.407 36 HZ2 LYS 4 HZ2 LYS 4 2.695 -10.020 -4.551 37 HZ3 LYS 4 HZ3 LYS 4 2.876 -9.095 -3.145 38 HA PRO 5 HA PRO 5 0.311 -5.306 1.833 39 HB2 PRO 5 HB2 PRO 5 -1.504 -3.418 0.971 40 HB3 PRO 5 HB1 PRO 5 -0.258 -3.118 2.189 41 HG2 PRO 5 HG2 PRO 5 -0.272 -2.415 -0.698 42 HG3 PRO 5 HG1 PRO 5 0.346 -1.500 0.690 43 HD2 PRO 5 HD2 PRO 5 1.963 -2.849 -0.985 44 HD3 PRO 5 HD1 PRO 5 2.325 -2.672 0.748 45 H THR 6 HN THR 6 -1.860 -6.143 1.643 46 HA THR 6 HA THR 6 -2.174 -7.633 -0.807 47 HB THR 6 HB THR 6 -2.500 -8.699 1.411 48 HG1 THR 6 HG1 THR 6 -5.009 -9.095 0.470 49 HG21 THR 6 HG21 THR 6 -3.598 -6.835 2.560 50 HG22 THR 6 HG22 THR 6 -4.562 -8.307 2.657 51 HG23 THR 6 HG23 THR 6 -5.011 -7.031 1.526 52 H LYS 7 HN LYS 7 -3.816 -7.502 -2.261 53 HA LYS 7 HA LYS 7 -5.012 -4.949 -2.647 54 HB2 LYS 7 HB2 LYS 7 -5.565 -7.560 -4.061 55 HB3 LYS 7 HB1 LYS 7 -6.079 -5.978 -4.612 56 HG2 LYS 7 HG2 LYS 7 -3.220 -6.866 -4.310 57 HG3 LYS 7 HG1 LYS 7 -4.121 -6.821 -5.824 58 HD2 LYS 7 HD2 LYS 7 -3.463 -4.445 -4.077 59 HD3 LYS 7 HD1 LYS 7 -2.666 -4.873 -5.589 60 HE2 LYS 7 HE2 LYS 7 -5.584 -4.161 -5.292 61 HE3 LYS 7 HE1 LYS 7 -4.323 -3.073 -5.867 62 HZ1 LYS 7 HZ1 LYS 7 -5.469 -3.992 -7.731 63 HZ2 LYS 7 HZ2 LYS 7 -5.241 -5.572 -7.178 64 HZ3 LYS 7 HZ3 LYS 7 -3.915 -4.659 -7.694 65 HA PRO 8 HA PRO 8 -8.629 -5.617 -0.074 66 HB2 PRO 8 HB2 PRO 8 -9.536 -3.212 -1.572 67 HB3 PRO 8 HB1 PRO 8 -9.435 -3.477 0.181 68 HG2 PRO 8 HG2 PRO 8 -7.715 -1.892 -1.068 69 HG3 PRO 8 HG1 PRO 8 -7.196 -2.940 0.269 70 HD2 PRO 8 HD2 PRO 8 -6.801 -3.298 -2.674 71 HD3 PRO 8 HD1 PRO 8 -5.697 -3.663 -1.327 72 H GLY 9 HN GLY 9 -10.391 -6.809 -0.479 73 HA2 GLY 9 HA2 GLY 9 -11.208 -7.127 -3.280 74 HA3 GLY 9 HA1 GLY 9 -11.557 -8.253 -1.979 75 H ASP 10 HN ASP 10 -13.014 -7.390 -0.242 76 HA ASP 10 HA ASP 10 -15.176 -5.843 -1.478 77 HB2 ASP 10 HB2 ASP 10 -15.152 -7.667 0.928 78 HB3 ASP 10 HB1 ASP 10 -16.536 -6.682 0.465 79 H ASN 11 HN ASN 11 -12.702 -5.665 0.845 80 HA ASN 11 HA ASN 11 -13.828 -3.404 2.246 81 HB2 ASN 11 HB2 ASN 11 -11.631 -3.258 3.368 82 HB3 ASN 11 HB1 ASN 11 -12.319 -4.872 3.478 83 HD21 ASN 11 HD21 ASN 11 -9.529 -3.944 3.690 84 HD22 ASN 11 HD22 ASN 11 -8.648 -4.845 2.510 85 H ALA 12 HN ALA 12 -13.059 -3.652 -0.762 86 HA ALA 12 HA ALA 12 -11.170 -1.513 -1.142 87 HB1 ALA 12 HB1 ALA 12 -11.244 -3.477 -2.631 88 HB2 ALA 12 HB2 ALA 12 -11.442 -1.954 -3.501 89 HB3 ALA 12 HB3 ALA 12 -12.845 -2.974 -3.176 90 H THR 13 HN THR 13 -13.838 -1.019 0.163 91 HA THR 13 HA THR 13 -15.478 0.531 -1.492 92 HB THR 13 HB THR 13 -15.939 1.747 0.788 93 HG1 THR 13 HG1 THR 13 -14.586 1.075 2.282 94 HG21 THR 13 HG21 THR 13 -17.409 -0.097 1.463 95 HG22 THR 13 HG22 THR 13 -16.548 -1.180 0.367 96 HG23 THR 13 HG23 THR 13 -17.473 0.177 -0.278 97 HA PRO 14 HA PRO 14 -13.157 3.925 -2.957 98 HB2 PRO 14 HB2 PRO 14 -15.443 5.506 -1.827 99 HB3 PRO 14 HB1 PRO 14 -14.667 5.636 -3.416 100 HG2 PRO 14 HG2 PRO 14 -16.991 4.371 -3.092 101 HG3 PRO 14 HG1 PRO 14 -15.776 3.839 -4.277 102 HD2 PRO 14 HD2 PRO 14 -16.620 2.542 -1.776 103 HD3 PRO 14 HD1 PRO 14 -15.755 1.858 -3.161 104 H GLU 15 HN GLU 15 -14.644 4.502 0.239 105 HA GLU 15 HA GLU 15 -12.870 6.587 0.954 106 HB2 GLU 15 HB2 GLU 15 -14.554 4.778 2.682 107 HB3 GLU 15 HB1 GLU 15 -13.699 6.195 3.272 108 HG2 GLU 15 HG2 GLU 15 -15.026 7.590 1.733 109 HG3 GLU 15 HG1 GLU 15 -15.915 6.149 1.245 110 H LYS 16 HN LYS 16 -12.875 3.124 1.726 111 HA LYS 16 HA LYS 16 -10.488 3.356 3.309 112 HB2 LYS 16 HB2 LYS 16 -12.171 1.711 3.937 113 HB3 LYS 16 HB1 LYS 16 -12.016 0.919 2.369 114 HG2 LYS 16 HG2 LYS 16 -9.799 0.205 2.872 115 HG3 LYS 16 HG1 LYS 16 -9.767 1.171 4.346 116 HD2 LYS 16 HD2 LYS 16 -11.473 -0.227 5.339 117 HD3 LYS 16 HD1 LYS 16 -11.631 -1.144 3.838 118 HE2 LYS 16 HE2 LYS 16 -10.266 -2.332 5.496 119 HE3 LYS 16 HE1 LYS 16 -9.347 -1.935 4.048 120 HZ1 LYS 16 HZ1 LYS 16 -8.032 -1.474 5.978 121 HZ2 LYS 16 HZ2 LYS 16 -9.245 -0.508 6.649 122 HZ3 LYS 16 HZ3 LYS 16 -8.442 -0.004 5.250 123 H LEU 17 HN LEU 17 -11.320 2.574 0.039 124 HA LEU 17 HA LEU 17 -8.904 1.348 -0.744 125 HB2 LEU 17 HB2 LEU 17 -11.013 1.318 -2.056 126 HB3 LEU 17 HB1 LEU 17 -10.785 3.021 -2.406 127 HG LEU 17 HG LEU 17 -8.740 2.504 -3.652 128 HD11 LEU 17 HD11 LEU 17 -8.176 0.168 -4.141 129 HD12 LEU 17 HD12 LEU 17 -9.431 -0.362 -3.019 130 HD13 LEU 17 HD13 LEU 17 -8.033 0.530 -2.422 131 HD21 LEU 17 HD21 LEU 17 -9.812 1.383 -5.534 132 HD22 LEU 17 HD22 LEU 17 -10.895 2.567 -4.802 133 HD23 LEU 17 HD23 LEU 17 -11.116 0.847 -4.475 134 H ALA 18 HN ALA 18 -9.939 4.668 -0.438 135 HA ALA 18 HA ALA 18 -7.671 5.887 -1.610 136 HB1 ALA 18 HB1 ALA 18 -9.731 7.109 -1.321 137 HB2 ALA 18 HB2 ALA 18 -8.444 7.908 -0.415 138 HB3 ALA 18 HB3 ALA 18 -9.635 6.915 0.428 139 H LYS 19 HN LYS 19 -8.558 5.119 1.731 140 HA LYS 19 HA LYS 19 -6.217 5.914 3.015 141 HB2 LYS 19 HB2 LYS 19 -8.167 5.284 4.284 142 HB3 LYS 19 HB1 LYS 19 -8.140 3.659 3.617 143 HG2 LYS 19 HG2 LYS 19 -7.339 3.569 5.857 144 HG3 LYS 19 HG1 LYS 19 -5.984 3.274 4.771 145 HD2 LYS 19 HD2 LYS 19 -5.238 5.578 5.054 146 HD3 LYS 19 HD1 LYS 19 -6.621 5.908 6.100 147 HE2 LYS 19 HE2 LYS 19 -5.810 4.192 7.671 148 HE3 LYS 19 HE1 LYS 19 -4.407 3.931 6.639 149 HZ1 LYS 19 HZ1 LYS 19 -3.853 5.382 8.460 150 HZ2 LYS 19 HZ2 LYS 19 -5.097 6.451 8.049 151 HZ3 LYS 19 HZ3 LYS 19 -3.779 6.251 7.013 152 HA 4PH 20 HA 4PH 20 -4.683 1.511 1.889 153 HB2 4PH 20 HB1 4PH 20 -6.519 1.379 -0.511 154 HB3 4PH 20 HB2 4PH 20 -6.659 0.430 0.961 155 HD2 4PH 20 HD2 4PH 20 -5.488 0.444 -2.332 156 HD1 4PH 20 HD1 4PH 20 -4.571 -1.032 1.542 157 HE2 4PH 20 HE2 4PH 20 -4.097 -1.316 -3.340 158 HE1 4PH 20 HE1 4PH 20 -3.188 -2.794 0.551 159 H33 4PH 20 H33 4PH 20 -3.318 -4.015 -2.221 160 H33A 4PH 20 H33A 4PH 20 -2.300 -2.758 -2.929 161 H33B 4PH 20 H33B 4PH 20 -1.956 -3.385 -1.312 162 H 4PH 20 HN 4PH 20 -7.019 2.958 1.294 163 H GLN 21 HN GLN 21 -5.488 3.647 -0.846 164 HA GLN 21 HA GLN 21 -3.079 3.417 -2.237 165 HB2 GLN 21 HB2 GLN 21 -5.012 5.723 -2.041 166 HB3 GLN 21 HB1 GLN 21 -3.641 5.702 -3.142 167 HG2 GLN 21 HG2 GLN 21 -5.872 3.682 -3.121 168 HG3 GLN 21 HG1 GLN 21 -5.754 5.059 -4.219 169 HE21 GLN 21 HE21 GLN 21 -4.458 1.937 -3.387 170 HE22 GLN 21 HE22 GLN 21 -3.545 1.713 -4.832 171 H ALA 22 HN ALA 22 -3.906 5.333 0.570 172 HA ALA 22 HA ALA 22 -1.696 7.067 0.572 173 HB1 ALA 22 HB1 ALA 22 -3.263 6.015 2.920 174 HB2 ALA 22 HB2 ALA 22 -3.697 7.415 1.937 175 HB3 ALA 22 HB3 ALA 22 -2.227 7.444 2.913 176 H ASP 23 HN ASP 23 -2.131 3.798 1.801 177 HA ASP 23 HA ASP 23 0.446 3.684 3.062 178 HB2 ASP 23 HB2 ASP 23 -1.502 2.196 3.678 179 HB3 ASP 23 HB1 ASP 23 -1.229 1.331 2.169 180 H LEU 24 HN LEU 24 -0.876 2.788 -0.066 181 HA LEU 24 HA LEU 24 1.362 1.446 -1.083 182 HB2 LEU 24 HB2 LEU 24 -0.949 2.856 -2.327 183 HB3 LEU 24 HB1 LEU 24 0.413 2.426 -3.344 184 HG LEU 24 HG LEU 24 -1.471 0.777 -3.356 185 HD11 LEU 24 HD11 LEU 24 0.800 0.147 -4.018 186 HD12 LEU 24 HD12 LEU 24 -0.041 -1.186 -3.224 187 HD13 LEU 24 HD13 LEU 24 1.173 -0.259 -2.343 188 HD21 LEU 24 HD21 LEU 24 -1.683 -0.733 -1.449 189 HD22 LEU 24 HD22 LEU 24 -2.095 0.926 -1.011 190 HD23 LEU 24 HD23 LEU 24 -0.533 0.252 -0.543 191 H ALA 25 HN ALA 25 0.576 4.864 -0.923 192 HA ALA 25 HA ALA 25 2.700 5.832 -2.489 193 HB1 ALA 25 HB1 ALA 25 0.834 7.230 -1.760 194 HB2 ALA 25 HB2 ALA 25 2.381 7.941 -1.296 195 HB3 ALA 25 HB3 ALA 25 1.393 7.112 -0.091 196 H LYS 26 HN LYS 26 2.505 4.916 0.906 197 HA LYS 26 HA LYS 26 5.153 5.736 1.557 198 HB2 LYS 26 HB2 LYS 26 3.239 3.856 2.943 199 HB3 LYS 26 HB1 LYS 26 4.792 4.340 3.607 200 HG2 LYS 26 HG2 LYS 26 2.508 6.189 2.954 201 HG3 LYS 26 HG1 LYS 26 2.958 5.627 4.566 202 HD2 LYS 26 HD2 LYS 26 5.167 6.691 4.285 203 HD3 LYS 26 HD1 LYS 26 4.652 7.303 2.713 204 HE2 LYS 26 HE2 LYS 26 2.854 8.557 3.793 205 HE3 LYS 26 HE1 LYS 26 3.366 7.940 5.363 206 HZ1 LYS 26 HZ1 LYS 26 4.220 10.159 4.969 207 HZ2 LYS 26 HZ2 LYS 26 4.996 9.643 3.560 208 HZ3 LYS 26 HZ3 LYS 26 5.492 9.047 5.062 209 HA 4PH 27 HA 4PH 27 5.931 1.045 0.942 210 HB2 4PH 27 HB1 4PH 27 3.442 0.807 -0.738 211 HB3 4PH 27 HB2 4PH 27 3.883 -0.109 0.693 212 HD2 4PH 27 HD2 4PH 27 3.504 -0.322 -2.715 213 HD1 4PH 27 HD1 4PH 27 6.234 -1.440 0.350 214 HE2 4PH 27 HE2 4PH 27 4.411 -2.074 -4.171 215 HE1 4PH 27 HE1 4PH 27 7.143 -3.204 -1.106 216 H33 4PH 27 H33 4PH 27 7.195 -3.285 -4.125 217 H33A 4PH 27 H33A 4PH 27 6.732 -4.541 -2.976 218 H33B 4PH 27 H33B 4PH 27 5.613 -4.046 -4.254 219 H 4PH 27 HN 4PH 27 3.651 2.654 0.685 220 H GLN 28 HN GLN 28 4.664 2.774 -1.903 221 HA GLN 28 HA GLN 28 6.701 1.870 -3.639 222 HB2 GLN 28 HB2 GLN 28 4.875 4.271 -3.827 223 HB3 GLN 28 HB1 GLN 28 5.944 3.741 -5.123 224 HG2 GLN 28 HG2 GLN 28 4.767 1.609 -5.249 225 HG3 GLN 28 HG1 GLN 28 3.729 2.086 -3.908 226 HE21 GLN 28 HE21 GLN 28 2.164 3.681 -4.247 227 HE22 GLN 28 HE22 GLN 28 1.621 4.099 -5.829 228 H LYS 29 HN LYS 29 6.468 4.624 -1.485 229 HA LYS 29 HA LYS 29 8.732 6.027 -2.469 230 HB2 LYS 29 HB2 LYS 29 6.977 7.055 -1.032 231 HB3 LYS 29 HB1 LYS 29 7.542 6.082 0.315 232 HG2 LYS 29 HG2 LYS 29 8.438 8.270 0.565 233 HG3 LYS 29 HG1 LYS 29 9.759 7.195 0.112 234 HD2 LYS 29 HD2 LYS 29 9.980 9.230 -1.137 235 HD3 LYS 29 HD1 LYS 29 9.482 7.953 -2.246 236 HE2 LYS 29 HE2 LYS 29 8.242 9.980 -2.712 237 HE3 LYS 29 HE1 LYS 29 7.155 8.746 -2.082 238 HZ1 LYS 29 HZ1 LYS 29 7.287 9.813 0.094 239 HZ2 LYS 29 HZ2 LYS 29 6.706 10.883 -1.075 240 HZ3 LYS 29 HZ3 LYS 29 8.302 11.009 -0.538 241 H ASP 30 HN ASP 30 8.276 3.771 0.235 242 HA ASP 30 HA ASP 30 11.014 3.794 1.016 243 HB2 ASP 30 HB2 ASP 30 9.268 3.164 2.607 244 HB3 ASP 30 HB1 ASP 30 8.836 1.775 1.617 245 H LEU 31 HN LEU 31 9.090 1.755 -1.113 246 HA LEU 31 HA LEU 31 11.010 -0.226 -1.641 247 HB2 LEU 31 HB2 LEU 31 8.484 -0.022 -2.313 248 HB3 LEU 31 HB1 LEU 31 9.109 0.792 -3.729 249 HG LEU 31 HG LEU 31 8.581 -1.602 -4.095 250 HD11 LEU 31 HD11 LEU 31 10.643 -2.183 -5.257 251 HD12 LEU 31 HD12 LEU 31 11.488 -0.890 -4.405 252 HD13 LEU 31 HD13 LEU 31 10.190 -0.502 -5.536 253 HD21 LEU 31 HD21 LEU 31 9.962 -3.321 -3.145 254 HD22 LEU 31 HD22 LEU 31 9.231 -2.373 -1.848 255 HD23 LEU 31 HD23 LEU 31 10.923 -2.122 -2.282 256 H ALA 32 HN ALA 32 10.401 2.932 -3.078 257 HA ALA 32 HA ALA 32 12.272 2.820 -5.159 258 HB1 ALA 32 HB1 ALA 32 10.533 4.528 -5.015 259 HB2 ALA 32 HB2 ALA 32 12.133 5.255 -5.178 260 HB3 ALA 32 HB3 ALA 32 11.333 5.224 -3.605 261 H ASP 33 HN ASP 33 12.570 3.820 -1.792 262 HA ASP 33 HA ASP 33 15.295 4.622 -2.005 263 HB2 ASP 33 HB2 ASP 33 13.897 5.516 -0.228 264 HB3 ASP 33 HB1 ASP 33 13.645 3.901 0.424 265 HA 4PH 34 HA 4PH 34 15.929 0.279 -0.048 266 HB2 4PH 34 HB1 4PH 34 13.405 -0.820 -1.296 267 HB3 4PH 34 HB2 4PH 34 13.613 -0.419 0.403 268 HD2 4PH 34 HD2 4PH 34 13.930 -2.953 -2.080 269 HD1 4PH 34 HD1 4PH 34 15.391 -1.679 1.707 270 HE2 4PH 34 HE2 4PH 34 14.730 -5.231 -1.627 271 HE1 4PH 34 HE1 4PH 34 16.192 -3.957 2.169 272 H33 4PH 34 H33 4PH 34 15.343 -6.729 0.042 273 H33A 4PH 34 H33A 4PH 34 16.988 -6.110 0.206 274 H33B 4PH 34 H33B 4PH 34 15.926 -6.201 1.617 275 H 4PH 34 HN 4PH 34 13.680 1.663 -0.980 276 HN1 NH2 35 HN1 NH2 35 14.350 0.167 -3.211 277 HN2 NH2 35 HN2 NH2 35 15.711 -0.469 -4.068 Start of MODEL 10 1 H1 ACE 0 HA1 ACE 0 14.104 -3.162 5.422 2 H2 ACE 0 HA2 ACE 0 14.160 -1.896 6.644 3 H3 ACE 0 HA3 ACE 0 12.997 -1.758 5.328 4 HA PRO 1 HA PRO 1 12.134 -4.528 4.311 5 HB2 PRO 1 HB2 PRO 1 10.360 -6.584 4.948 6 HB3 PRO 1 HB1 PRO 1 12.088 -6.796 4.602 7 HG2 PRO 1 HG2 PRO 1 10.693 -6.640 7.222 8 HG3 PRO 1 HG1 PRO 1 12.056 -7.663 6.718 9 HD2 PRO 1 HD2 PRO 1 12.454 -5.498 8.240 10 HD3 PRO 1 HD1 PRO 1 13.610 -5.951 6.965 11 HA PRO 2 HA PRO 2 8.364 -2.114 4.543 12 HB2 PRO 2 HB2 PRO 2 8.150 -2.368 1.652 13 HB3 PRO 2 HB1 PRO 2 8.559 -0.931 2.605 14 HG2 PRO 2 HG2 PRO 2 10.309 -2.223 0.983 15 HG3 PRO 2 HG1 PRO 2 10.779 -1.251 2.390 16 HD2 PRO 2 HD2 PRO 2 10.633 -4.213 2.108 17 HD3 PRO 2 HD1 PRO 2 11.771 -3.214 3.035 18 H THR 3 HN THR 3 6.518 -3.078 5.169 19 HA THR 3 HA THR 3 5.683 -5.607 4.178 20 HB THR 3 HB THR 3 3.535 -5.025 5.458 21 HG1 THR 3 HG1 THR 3 4.849 -3.128 6.935 22 HG21 THR 3 HG21 THR 3 4.594 -5.431 7.625 23 HG22 THR 3 HG22 THR 3 6.167 -5.025 6.938 24 HG23 THR 3 HG23 THR 3 5.299 -6.452 6.372 25 H LYS 4 HN LYS 4 4.706 -5.971 2.302 26 HA LYS 4 HA LYS 4 3.607 -3.846 0.747 27 HB2 LYS 4 HB2 LYS 4 3.167 -5.475 -0.945 28 HB3 LYS 4 HB1 LYS 4 4.706 -5.912 -0.216 29 HG2 LYS 4 HG2 LYS 4 3.593 -7.621 1.115 30 HG3 LYS 4 HG1 LYS 4 2.049 -7.181 0.382 31 HD2 LYS 4 HD2 LYS 4 2.965 -7.767 -1.830 32 HD3 LYS 4 HD1 LYS 4 4.471 -8.266 -1.054 33 HE2 LYS 4 HE2 LYS 4 3.120 -10.208 -1.488 34 HE3 LYS 4 HE1 LYS 4 3.202 -9.935 0.250 35 HZ1 LYS 4 HZ1 LYS 4 1.011 -8.919 0.157 36 HZ2 LYS 4 HZ2 LYS 4 0.962 -10.491 -0.457 37 HZ3 LYS 4 HZ3 LYS 4 0.937 -9.173 -1.512 38 HA PRO 5 HA PRO 5 -0.469 -3.891 2.455 39 HB2 PRO 5 HB2 PRO 5 -1.764 -2.577 0.479 40 HB3 PRO 5 HB1 PRO 5 -0.632 -1.762 1.568 41 HG2 PRO 5 HG2 PRO 5 -0.181 -2.757 -1.205 42 HG3 PRO 5 HG1 PRO 5 0.300 -1.219 -0.464 43 HD2 PRO 5 HD2 PRO 5 2.014 -3.279 -0.758 44 HD3 PRO 5 HD1 PRO 5 2.111 -2.139 0.605 45 H THR 6 HN THR 6 -2.489 -4.893 2.210 46 HA THR 6 HA THR 6 -2.475 -7.109 0.338 47 HB THR 6 HB THR 6 -3.070 -7.557 2.679 48 HG1 THR 6 HG1 THR 6 -4.554 -9.000 2.104 49 HG21 THR 6 HG21 THR 6 -4.172 -5.457 3.241 50 HG22 THR 6 HG22 THR 6 -5.229 -6.826 3.580 51 HG23 THR 6 HG23 THR 6 -5.495 -5.843 2.140 52 H LYS 7 HN LYS 7 -3.876 -7.406 -1.300 53 HA LYS 7 HA LYS 7 -4.719 -5.178 -2.725 54 HB2 LYS 7 HB2 LYS 7 -5.766 -7.991 -3.026 55 HB3 LYS 7 HB1 LYS 7 -5.761 -6.738 -4.255 56 HG2 LYS 7 HG2 LYS 7 -3.275 -7.913 -3.037 57 HG3 LYS 7 HG1 LYS 7 -4.011 -8.482 -4.533 58 HD2 LYS 7 HD2 LYS 7 -2.954 -5.696 -4.032 59 HD3 LYS 7 HD1 LYS 7 -2.143 -6.956 -4.962 60 HE2 LYS 7 HE2 LYS 7 -4.777 -5.638 -5.626 61 HE3 LYS 7 HE1 LYS 7 -3.242 -5.394 -6.454 62 HZ1 LYS 7 HZ1 LYS 7 -4.808 -7.914 -6.357 63 HZ2 LYS 7 HZ2 LYS 7 -3.283 -7.760 -7.072 64 HZ3 LYS 7 HZ3 LYS 7 -4.603 -6.905 -7.698 65 HA PRO 8 HA PRO 8 -8.749 -4.408 -0.966 66 HB2 PRO 8 HB2 PRO 8 -9.370 -2.736 -3.250 67 HB3 PRO 8 HB1 PRO 8 -8.995 -2.246 -1.586 68 HG2 PRO 8 HG2 PRO 8 -7.370 -1.746 -3.703 69 HG3 PRO 8 HG1 PRO 8 -6.793 -1.927 -2.033 70 HD2 PRO 8 HD2 PRO 8 -6.750 -3.915 -4.271 71 HD3 PRO 8 HD1 PRO 8 -5.516 -3.563 -3.039 72 H GLY 9 HN GLY 9 -9.691 -6.425 -1.257 73 HA2 GLY 9 HA2 GLY 9 -11.218 -6.803 -3.747 74 HA3 GLY 9 HA1 GLY 9 -10.970 -8.026 -2.504 75 H ASP 10 HN ASP 10 -11.951 -7.551 -0.368 76 HA ASP 10 HA ASP 10 -14.601 -6.375 -0.626 77 HB2 ASP 10 HB2 ASP 10 -14.394 -8.448 0.651 78 HB3 ASP 10 HB1 ASP 10 -13.220 -7.699 1.726 79 H ASN 11 HN ASN 11 -11.523 -5.789 0.862 80 HA ASN 11 HA ASN 11 -12.260 -3.464 2.333 81 HB2 ASN 11 HB2 ASN 11 -9.753 -3.131 2.487 82 HB3 ASN 11 HB1 ASN 11 -10.359 -4.652 3.122 83 HD21 ASN 11 HD21 ASN 11 -7.676 -3.900 2.141 84 HD22 ASN 11 HD22 ASN 11 -7.302 -5.057 0.916 85 H ALA 12 HN ALA 12 -12.519 -3.771 -0.776 86 HA ALA 12 HA ALA 12 -11.055 -1.470 -1.718 87 HB1 ALA 12 HB1 ALA 12 -13.112 -3.118 -3.168 88 HB2 ALA 12 HB2 ALA 12 -11.388 -3.475 -3.126 89 HB3 ALA 12 HB3 ALA 12 -11.961 -1.985 -3.879 90 H THR 13 HN THR 13 -13.277 -1.274 0.341 91 HA THR 13 HA THR 13 -15.447 0.096 -0.836 92 HB THR 13 HB THR 13 -15.755 1.078 1.473 93 HG1 THR 13 HG1 THR 13 -14.407 0.348 3.103 94 HG21 THR 13 HG21 THR 13 -16.391 -1.067 2.489 95 HG22 THR 13 HG22 THR 13 -15.469 -1.918 1.249 96 HG23 THR 13 HG23 THR 13 -16.882 -0.966 0.799 97 HA PRO 14 HA PRO 14 -13.715 3.786 -2.434 98 HB2 PRO 14 HB2 PRO 14 -15.995 5.098 -1.004 99 HB3 PRO 14 HB1 PRO 14 -15.463 5.286 -2.685 100 HG2 PRO 14 HG2 PRO 14 -17.586 3.811 -2.058 101 HG3 PRO 14 HG1 PRO 14 -16.488 3.368 -3.385 102 HD2 PRO 14 HD2 PRO 14 -16.834 2.092 -0.739 103 HD3 PRO 14 HD1 PRO 14 -16.206 1.411 -2.250 104 H GLU 15 HN GLU 15 -14.718 3.840 0.961 105 HA GLU 15 HA GLU 15 -13.191 6.167 1.611 106 HB2 GLU 15 HB2 GLU 15 -14.438 4.047 3.358 107 HB3 GLU 15 HB1 GLU 15 -13.719 5.535 3.958 108 HG2 GLU 15 HG2 GLU 15 -15.376 6.856 2.921 109 HG3 GLU 15 HG1 GLU 15 -15.970 5.489 1.984 110 H LYS 16 HN LYS 16 -12.715 2.685 2.105 111 HA LYS 16 HA LYS 16 -10.203 3.117 3.445 112 HB2 LYS 16 HB2 LYS 16 -11.808 1.258 4.013 113 HB3 LYS 16 HB1 LYS 16 -11.372 0.500 2.483 114 HG2 LYS 16 HG2 LYS 16 -9.035 0.375 3.242 115 HG3 LYS 16 HG1 LYS 16 -9.517 1.077 4.787 116 HD2 LYS 16 HD2 LYS 16 -11.052 -0.822 5.137 117 HD3 LYS 16 HD1 LYS 16 -10.486 -1.533 3.626 118 HE2 LYS 16 HE2 LYS 16 -8.821 -0.968 6.076 119 HE3 LYS 16 HE1 LYS 16 -9.362 -2.552 5.527 120 HZ1 LYS 16 HZ1 LYS 16 -8.068 -2.156 3.466 121 HZ2 LYS 16 HZ2 LYS 16 -7.116 -2.246 4.855 122 HZ3 LYS 16 HZ3 LYS 16 -7.450 -0.744 4.157 123 H LEU 17 HN LEU 17 -11.326 2.502 0.248 124 HA LEU 17 HA LEU 17 -8.978 1.483 -0.922 125 HB2 LEU 17 HB2 LEU 17 -11.209 1.473 -1.989 126 HB3 LEU 17 HB1 LEU 17 -11.117 3.215 -2.158 127 HG LEU 17 HG LEU 17 -9.209 2.960 -3.691 128 HD11 LEU 17 HD11 LEU 17 -8.612 0.753 -4.536 129 HD12 LEU 17 HD12 LEU 17 -9.738 0.006 -3.403 130 HD13 LEU 17 HD13 LEU 17 -8.319 0.859 -2.801 131 HD21 LEU 17 HD21 LEU 17 -11.629 1.320 -4.417 132 HD22 LEU 17 HD22 LEU 17 -10.477 2.022 -5.556 133 HD23 LEU 17 HD23 LEU 17 -11.485 3.073 -4.560 134 H ALA 18 HN ALA 18 -10.078 4.734 -0.223 135 HA ALA 18 HA ALA 18 -7.951 6.093 -1.521 136 HB1 ALA 18 HB1 ALA 18 -10.062 7.190 -0.994 137 HB2 ALA 18 HB2 ALA 18 -8.705 8.043 -0.258 138 HB3 ALA 18 HB3 ALA 18 -9.735 7.005 0.729 139 H LYS 19 HN LYS 19 -8.533 5.026 1.795 140 HA LYS 19 HA LYS 19 -6.158 5.925 2.970 141 HB2 LYS 19 HB2 LYS 19 -7.979 5.061 4.323 142 HB3 LYS 19 HB1 LYS 19 -7.838 3.479 3.571 143 HG2 LYS 19 HG2 LYS 19 -5.583 3.250 4.544 144 HG3 LYS 19 HG1 LYS 19 -5.815 4.790 5.374 145 HD2 LYS 19 HD2 LYS 19 -7.600 2.380 5.709 146 HD3 LYS 19 HD1 LYS 19 -6.279 2.800 6.797 147 HE2 LYS 19 HE2 LYS 19 -8.661 4.552 6.203 148 HE3 LYS 19 HE1 LYS 19 -8.482 3.537 7.632 149 HZ1 LYS 19 HZ1 LYS 19 -7.870 5.807 8.111 150 HZ2 LYS 19 HZ2 LYS 19 -6.720 5.800 6.875 151 HZ3 LYS 19 HZ3 LYS 19 -6.509 4.812 8.228 152 HA 4PH 20 HA 4PH 20 -4.519 1.622 1.465 153 HB2 4PH 20 HB1 4PH 20 -6.510 1.639 -0.815 154 HB3 4PH 20 HB2 4PH 20 -6.576 0.599 0.596 155 HD2 4PH 20 HD2 4PH 20 -5.368 0.971 -2.724 156 HD1 4PH 20 HD1 4PH 20 -4.701 -1.068 0.940 157 HE2 4PH 20 HE2 4PH 20 -4.067 -0.739 -3.920 158 HE1 4PH 20 HE1 4PH 20 -3.418 -2.791 -0.248 159 H33 4PH 20 H33 4PH 20 -3.003 -3.776 -2.306 160 H33A 4PH 20 H33A 4PH 20 -3.271 -2.928 -3.832 161 H33B 4PH 20 H33B 4PH 20 -1.874 -2.528 -2.826 162 H 4PH 20 HN 4PH 20 -6.945 2.969 1.238 163 H GLN 21 HN GLN 21 -5.618 3.906 -1.048 164 HA GLN 21 HA GLN 21 -3.333 3.865 -2.643 165 HB2 GLN 21 HB2 GLN 21 -5.320 6.072 -2.122 166 HB3 GLN 21 HB1 GLN 21 -4.053 6.188 -3.335 167 HG2 GLN 21 HG2 GLN 21 -6.169 4.052 -3.276 168 HG3 GLN 21 HG1 GLN 21 -6.249 5.524 -4.247 169 HE21 GLN 21 HE21 GLN 21 -4.677 2.446 -3.829 170 HE22 GLN 21 HE22 GLN 21 -3.909 2.406 -5.372 171 H ALA 22 HN ALA 22 -4.011 5.726 0.270 172 HA ALA 22 HA ALA 22 -1.762 7.432 0.109 173 HB1 ALA 22 HB1 ALA 22 -2.224 7.926 2.457 174 HB2 ALA 22 HB2 ALA 22 -3.342 6.562 2.521 175 HB3 ALA 22 HB3 ALA 22 -3.700 7.947 1.492 176 H ASP 23 HN ASP 23 -2.318 4.289 1.582 177 HA ASP 23 HA ASP 23 0.237 4.120 2.846 178 HB2 ASP 23 HB2 ASP 23 -1.595 2.753 3.672 179 HB3 ASP 23 HB1 ASP 23 -1.755 1.958 2.110 180 H LEU 24 HN LEU 24 -1.038 3.207 -0.299 181 HA LEU 24 HA LEU 24 1.186 1.734 -1.193 182 HB2 LEU 24 HB2 LEU 24 -1.066 3.137 -2.535 183 HB3 LEU 24 HB1 LEU 24 0.323 2.695 -3.512 184 HG LEU 24 HG LEU 24 -1.604 1.060 -3.507 185 HD11 LEU 24 HD11 LEU 24 0.604 0.423 -4.278 186 HD12 LEU 24 HD12 LEU 24 -0.137 -0.907 -3.384 187 HD13 LEU 24 HD13 LEU 24 1.109 0.084 -2.623 188 HD21 LEU 24 HD21 LEU 24 -0.591 0.547 -0.719 189 HD22 LEU 24 HD22 LEU 24 -1.712 -0.489 -1.605 190 HD23 LEU 24 HD23 LEU 24 -2.185 1.152 -1.168 191 H ALA 25 HN ALA 25 0.532 5.173 -1.099 192 HA ALA 25 HA ALA 25 2.675 6.027 -2.713 193 HB1 ALA 25 HB1 ALA 25 1.429 7.433 -0.350 194 HB2 ALA 25 HB2 ALA 25 0.844 7.502 -2.011 195 HB3 ALA 25 HB3 ALA 25 2.419 8.183 -1.603 196 H LYS 26 HN LYS 26 2.437 5.341 0.745 197 HA LYS 26 HA LYS 26 5.132 6.010 1.334 198 HB2 LYS 26 HB2 LYS 26 3.112 4.325 2.812 199 HB3 LYS 26 HB1 LYS 26 4.702 4.720 3.449 200 HG2 LYS 26 HG2 LYS 26 4.149 7.097 3.359 201 HG3 LYS 26 HG1 LYS 26 2.556 6.698 2.714 202 HD2 LYS 26 HD2 LYS 26 2.013 5.489 4.752 203 HD3 LYS 26 HD1 LYS 26 3.625 5.814 5.393 204 HE2 LYS 26 HE2 LYS 26 3.187 8.181 5.415 205 HE3 LYS 26 HE1 LYS 26 1.630 7.934 4.632 206 HZ1 LYS 26 HZ1 LYS 26 2.376 6.956 7.331 207 HZ2 LYS 26 HZ2 LYS 26 0.876 6.731 6.584 208 HZ3 LYS 26 HZ3 LYS 26 1.386 8.287 7.002 209 HA 4PH 27 HA 4PH 27 5.596 1.248 1.023 210 HB2 4PH 27 HB1 4PH 27 3.172 1.044 -0.761 211 HB3 4PH 27 HB2 4PH 27 3.401 0.327 0.826 212 HD2 4PH 27 HD2 4PH 27 3.332 -0.340 -2.569 213 HD1 4PH 27 HD1 4PH 27 5.544 -1.306 0.936 214 HE2 4PH 27 HE2 4PH 27 4.116 -2.402 -3.638 215 HE1 4PH 27 HE1 4PH 27 6.330 -3.379 -0.131 216 H33 4PH 27 H33 4PH 27 4.980 -4.528 -3.256 217 H33A 4PH 27 H33A 4PH 27 6.648 -3.978 -3.076 218 H33B 4PH 27 H33B 4PH 27 5.881 -4.932 -1.799 219 H 4PH 27 HN 4PH 27 3.447 2.996 0.607 220 H GLN 28 HN GLN 28 4.502 2.837 -1.977 221 HA GLN 28 HA GLN 28 6.422 1.681 -3.661 222 HB2 GLN 28 HB2 GLN 28 4.952 4.315 -3.853 223 HB3 GLN 28 HB1 GLN 28 5.991 3.697 -5.132 224 HG2 GLN 28 HG2 GLN 28 4.558 1.795 -5.454 225 HG3 GLN 28 HG1 GLN 28 3.591 2.229 -4.047 226 HE21 GLN 28 HE21 GLN 28 2.209 4.002 -4.171 227 HE22 GLN 28 HE22 GLN 28 1.693 4.657 -5.683 228 H LYS 29 HN LYS 29 6.470 4.691 -1.829 229 HA LYS 29 HA LYS 29 8.969 5.623 -2.746 230 HB2 LYS 29 HB2 LYS 29 7.309 7.081 -1.727 231 HB3 LYS 29 HB1 LYS 29 7.428 6.198 -0.217 232 HG2 LYS 29 HG2 LYS 29 9.660 6.999 0.142 233 HG3 LYS 29 HG1 LYS 29 9.680 7.764 -1.449 234 HD2 LYS 29 HD2 LYS 29 9.239 9.381 0.360 235 HD3 LYS 29 HD1 LYS 29 7.897 9.271 -0.779 236 HE2 LYS 29 HE2 LYS 29 6.788 7.685 0.803 237 HE3 LYS 29 HE1 LYS 29 8.078 8.016 1.957 238 HZ1 LYS 29 HZ1 LYS 29 6.181 10.009 0.841 239 HZ2 LYS 29 HZ2 LYS 29 7.429 10.350 1.926 240 HZ3 LYS 29 HZ3 LYS 29 6.144 9.369 2.405 241 H ASP 30 HN ASP 30 8.026 3.758 0.117 242 HA ASP 30 HA ASP 30 10.674 3.696 1.199 243 HB2 ASP 30 HB2 ASP 30 8.570 3.467 2.563 244 HB3 ASP 30 HB1 ASP 30 8.364 1.859 1.877 245 H LEU 31 HN LEU 31 8.809 1.635 -0.917 246 HA LEU 31 HA LEU 31 10.507 -0.624 -0.873 247 HB2 LEU 31 HB2 LEU 31 8.090 -0.303 -1.818 248 HB3 LEU 31 HB1 LEU 31 8.911 0.209 -3.275 249 HG LEU 31 HG LEU 31 8.161 -2.157 -3.309 250 HD11 LEU 31 HD11 LEU 31 9.990 -1.439 -4.748 251 HD12 LEU 31 HD12 LEU 31 10.221 -3.097 -4.195 252 HD13 LEU 31 HD13 LEU 31 11.145 -1.786 -3.461 253 HD21 LEU 31 HD21 LEU 31 10.298 -2.586 -1.235 254 HD22 LEU 31 HD22 LEU 31 9.273 -3.814 -1.978 255 HD23 LEU 31 HD23 LEU 31 8.563 -2.596 -0.915 256 H ALA 32 HN ALA 32 10.356 2.243 -2.927 257 HA ALA 32 HA ALA 32 12.356 1.568 -4.750 258 HB1 ALA 32 HB1 ALA 32 11.605 4.309 -3.742 259 HB2 ALA 32 HB2 ALA 32 10.814 3.444 -5.059 260 HB3 ALA 32 HB3 ALA 32 12.495 3.956 -5.224 261 H ASP 33 HN ASP 33 12.548 3.296 -1.676 262 HA ASP 33 HA ASP 33 15.341 3.742 -1.755 263 HB2 ASP 33 HB2 ASP 33 13.903 5.077 -0.327 264 HB3 ASP 33 HB1 ASP 33 13.424 3.647 0.581 265 HA 4PH 34 HA 4PH 34 15.482 -0.303 0.672 266 HB2 4PH 34 HB1 4PH 34 12.916 -1.408 -0.483 267 HB3 4PH 34 HB2 4PH 34 13.068 -0.685 1.112 268 HD2 4PH 34 HD2 4PH 34 14.813 -1.771 2.691 269 HD1 4PH 34 HD1 4PH 34 13.152 -3.702 -0.718 270 HE2 4PH 34 HE2 4PH 34 15.387 -3.960 3.654 271 HE1 4PH 34 HE1 4PH 34 13.723 -5.893 0.237 272 H33 4PH 34 H33 4PH 34 15.102 -7.002 1.758 273 H33A 4PH 34 H33A 4PH 34 15.779 -6.204 3.179 274 H33B 4PH 34 H33B 4PH 34 14.069 -6.650 3.138 275 H 4PH 34 HN 4PH 34 13.411 1.029 -0.798 276 HN1 NH2 35 HN1 NH2 35 17.231 -0.982 -0.348 277 HN2 NH2 35 HN2 NH2 35 17.274 -1.798 -1.871 Start of MODEL 11 1 H1 ACE 0 HA1 ACE 0 14.136 -3.981 4.841 2 H2 ACE 0 HA2 ACE 0 14.101 -3.491 6.531 3 H3 ACE 0 HA3 ACE 0 12.961 -2.756 5.407 4 HA PRO 1 HA PRO 1 12.860 -5.232 3.170 5 HB2 PRO 1 HB2 PRO 1 11.385 -7.577 2.776 6 HB3 PRO 1 HB1 PRO 1 13.157 -7.460 2.748 7 HG2 PRO 1 HG2 PRO 1 11.359 -8.351 4.938 8 HG3 PRO 1 HG1 PRO 1 12.961 -8.960 4.459 9 HD2 PRO 1 HD2 PRO 1 12.662 -7.383 6.606 10 HD3 PRO 1 HD1 PRO 1 14.086 -7.245 5.549 11 HA PRO 2 HA PRO 2 8.799 -3.439 3.455 12 HB2 PRO 2 HB2 PRO 2 8.824 -2.149 1.041 13 HB3 PRO 2 HB1 PRO 2 9.685 -1.551 2.475 14 HG2 PRO 2 HG2 PRO 2 10.739 -2.875 0.066 15 HG3 PRO 2 HG1 PRO 2 11.504 -1.696 1.147 16 HD2 PRO 2 HD2 PRO 2 11.976 -4.448 1.136 17 HD3 PRO 2 HD1 PRO 2 12.426 -3.320 2.425 18 H THR 3 HN THR 3 7.267 -4.968 3.311 19 HA THR 3 HA THR 3 6.850 -6.401 0.814 20 HB THR 3 HB THR 3 5.113 -7.636 2.177 21 HG1 THR 3 HG1 THR 3 5.965 -7.121 4.598 22 HG21 THR 3 HG21 THR 3 6.755 -8.919 3.461 23 HG22 THR 3 HG22 THR 3 7.933 -7.623 3.256 24 HG23 THR 3 HG23 THR 3 7.366 -8.529 1.855 25 H LYS 4 HN LYS 4 5.031 -6.193 -0.447 26 HA LYS 4 HA LYS 4 3.610 -3.717 -0.202 27 HB2 LYS 4 HB2 LYS 4 2.621 -4.209 -2.305 28 HB3 LYS 4 HB1 LYS 4 4.266 -4.821 -2.401 29 HG2 LYS 4 HG2 LYS 4 3.425 -7.081 -1.925 30 HG3 LYS 4 HG1 LYS 4 1.779 -6.439 -1.928 31 HD2 LYS 4 HD2 LYS 4 2.116 -5.673 -4.251 32 HD3 LYS 4 HD1 LYS 4 3.723 -6.399 -4.235 33 HE2 LYS 4 HE2 LYS 4 1.099 -7.851 -3.913 34 HE3 LYS 4 HE1 LYS 4 2.133 -7.864 -5.339 35 HZ1 LYS 4 HZ1 LYS 4 2.460 -9.849 -4.038 36 HZ2 LYS 4 HZ2 LYS 4 2.836 -8.939 -2.666 37 HZ3 LYS 4 HZ3 LYS 4 3.871 -8.914 -4.005 38 HA PRO 5 HA PRO 5 0.168 -5.202 2.157 39 HB2 PRO 5 HB2 PRO 5 -1.701 -3.379 1.405 40 HB3 PRO 5 HB1 PRO 5 -0.372 -2.982 2.508 41 HG2 PRO 5 HG2 PRO 5 -0.611 -2.439 -0.413 42 HG3 PRO 5 HG1 PRO 5 -0.018 -1.385 0.887 43 HD2 PRO 5 HD2 PRO 5 1.652 -2.727 -0.755 44 HD3 PRO 5 HD1 PRO 5 2.051 -2.392 0.945 45 H THR 6 HN THR 6 -1.831 -6.260 1.909 46 HA THR 6 HA THR 6 -2.116 -7.647 -0.558 47 HB THR 6 HB THR 6 -2.609 -8.759 1.559 48 HG1 THR 6 HG1 THR 6 -5.134 -8.969 0.675 49 HG21 THR 6 HG21 THR 6 -4.938 -6.856 1.753 50 HG22 THR 6 HG22 THR 6 -3.533 -6.899 2.816 51 HG23 THR 6 HG23 THR 6 -4.668 -8.248 2.801 52 H LYS 7 HN LYS 7 -3.725 -7.556 -2.068 53 HA LYS 7 HA LYS 7 -4.763 -4.973 -2.636 54 HB2 LYS 7 HB2 LYS 7 -5.488 -7.601 -3.941 55 HB3 LYS 7 HB1 LYS 7 -5.712 -5.997 -4.620 56 HG2 LYS 7 HG2 LYS 7 -3.049 -7.254 -3.999 57 HG3 LYS 7 HG1 LYS 7 -3.798 -7.195 -5.592 58 HD2 LYS 7 HD2 LYS 7 -3.749 -4.738 -5.504 59 HD3 LYS 7 HD1 LYS 7 -2.977 -4.828 -3.917 60 HE2 LYS 7 HE2 LYS 7 -1.059 -5.950 -4.874 61 HE3 LYS 7 HE1 LYS 7 -1.833 -5.981 -6.456 62 HZ1 LYS 7 HZ1 LYS 7 -1.010 -3.543 -4.974 63 HZ2 LYS 7 HZ2 LYS 7 -1.778 -3.557 -6.475 64 HZ3 LYS 7 HZ3 LYS 7 -0.222 -4.201 -6.315 65 HA PRO 8 HA PRO 8 -8.556 -5.438 -0.237 66 HB2 PRO 8 HB2 PRO 8 -9.301 -2.946 -1.637 67 HB3 PRO 8 HB1 PRO 8 -9.161 -3.260 0.106 68 HG2 PRO 8 HG2 PRO 8 -7.399 -1.738 -1.191 69 HG3 PRO 8 HG1 PRO 8 -6.913 -2.801 0.147 70 HD2 PRO 8 HD2 PRO 8 -6.590 -3.209 -2.803 71 HD3 PRO 8 HD1 PRO 8 -5.465 -3.586 -1.476 72 H GLY 9 HN GLY 9 -10.026 -6.843 -0.933 73 HA2 GLY 9 HA2 GLY 9 -11.134 -6.535 -3.638 74 HA3 GLY 9 HA1 GLY 9 -11.259 -7.981 -2.642 75 H ASP 10 HN ASP 10 -12.493 -7.674 -0.575 76 HA ASP 10 HA ASP 10 -15.052 -6.497 -1.195 77 HB2 ASP 10 HB2 ASP 10 -14.065 -7.959 1.263 78 HB3 ASP 10 HB1 ASP 10 -15.718 -7.407 1.035 79 H ASN 11 HN ASN 11 -12.303 -5.787 0.817 80 HA ASN 11 HA ASN 11 -13.656 -3.647 2.217 81 HB2 ASN 11 HB2 ASN 11 -11.512 -3.293 3.361 82 HB3 ASN 11 HB1 ASN 11 -12.014 -4.975 3.446 83 HD21 ASN 11 HD21 ASN 11 -9.360 -3.618 3.608 84 HD22 ASN 11 HD22 ASN 11 -8.373 -4.446 2.462 85 H ALA 12 HN ALA 12 -12.812 -3.793 -0.800 86 HA ALA 12 HA ALA 12 -11.111 -1.526 -1.150 87 HB1 ALA 12 HB1 ALA 12 -11.165 -3.351 -2.765 88 HB2 ALA 12 HB2 ALA 12 -11.568 -1.811 -3.526 89 HB3 ALA 12 HB3 ALA 12 -12.844 -2.967 -3.145 90 H THR 13 HN THR 13 -13.646 -1.183 0.363 91 HA THR 13 HA THR 13 -15.509 0.353 -1.054 92 HB THR 13 HB THR 13 -15.942 1.366 1.265 93 HG1 THR 13 HG1 THR 13 -14.684 -0.667 2.547 94 HG21 THR 13 HG21 THR 13 -16.048 -1.629 0.913 95 HG22 THR 13 HG22 THR 13 -17.251 -0.475 0.339 96 HG23 THR 13 HG23 THR 13 -16.995 -0.692 2.070 97 HA PRO 14 HA PRO 14 -13.534 3.903 -2.523 98 HB2 PRO 14 HB2 PRO 14 -15.685 5.419 -1.085 99 HB3 PRO 14 HB1 PRO 14 -15.124 5.580 -2.761 100 HG2 PRO 14 HG2 PRO 14 -17.373 4.297 -2.178 101 HG3 PRO 14 HG1 PRO 14 -16.298 3.758 -3.488 102 HD2 PRO 14 HD2 PRO 14 -16.801 2.515 -0.851 103 HD3 PRO 14 HD1 PRO 14 -16.212 1.782 -2.352 104 H GLU 15 HN GLU 15 -14.658 4.404 0.851 105 HA GLU 15 HA GLU 15 -12.846 6.549 1.300 106 HB2 GLU 15 HB2 GLU 15 -14.345 4.828 3.274 107 HB3 GLU 15 HB1 GLU 15 -13.456 6.281 3.696 108 HG2 GLU 15 HG2 GLU 15 -14.940 7.577 2.224 109 HG3 GLU 15 HG1 GLU 15 -15.849 6.104 1.891 110 H LYS 16 HN LYS 16 -12.717 3.101 1.976 111 HA LYS 16 HA LYS 16 -10.227 3.323 3.411 112 HB2 LYS 16 HB2 LYS 16 -11.877 1.611 4.035 113 HB3 LYS 16 HB1 LYS 16 -11.715 0.870 2.444 114 HG2 LYS 16 HG2 LYS 16 -9.363 0.379 2.924 115 HG3 LYS 16 HG1 LYS 16 -9.545 1.098 4.525 116 HD2 LYS 16 HD2 LYS 16 -11.111 -1.265 3.499 117 HD3 LYS 16 HD1 LYS 16 -9.698 -1.369 4.548 118 HE2 LYS 16 HE2 LYS 16 -12.260 0.068 5.223 119 HE3 LYS 16 HE1 LYS 16 -11.834 -1.548 5.775 120 HZ1 LYS 16 HZ1 LYS 16 -9.935 -0.624 6.934 121 HZ2 LYS 16 HZ2 LYS 16 -11.355 0.133 7.447 122 HZ3 LYS 16 HZ3 LYS 16 -10.313 0.931 6.383 123 H LEU 17 HN LEU 17 -11.317 2.497 0.193 124 HA LEU 17 HA LEU 17 -8.930 1.396 -0.795 125 HB2 LEU 17 HB2 LEU 17 -11.141 1.297 -1.921 126 HB3 LEU 17 HB1 LEU 17 -11.000 3.005 -2.287 127 HG LEU 17 HG LEU 17 -9.057 2.547 -3.712 128 HD11 LEU 17 HD11 LEU 17 -8.479 0.225 -4.260 129 HD12 LEU 17 HD12 LEU 17 -9.604 -0.336 -3.022 130 HD13 LEU 17 HD13 LEU 17 -8.181 0.592 -2.563 131 HD21 LEU 17 HD21 LEU 17 -11.308 2.543 -4.657 132 HD22 LEU 17 HD22 LEU 17 -11.447 0.818 -4.317 133 HD23 LEU 17 HD23 LEU 17 -10.259 1.393 -5.488 134 H ALA 18 HN ALA 18 -10.087 4.688 -0.508 135 HA ALA 18 HA ALA 18 -7.933 5.966 -1.816 136 HB1 ALA 18 HB1 ALA 18 -10.065 7.068 -1.434 137 HB2 ALA 18 HB2 ALA 18 -8.750 7.990 -0.708 138 HB3 ALA 18 HB3 ALA 18 -9.800 7.000 0.307 139 H LYS 19 HN LYS 19 -8.542 5.017 1.510 140 HA LYS 19 HA LYS 19 -6.221 6.171 2.643 141 HB2 LYS 19 HB2 LYS 19 -8.196 5.396 3.942 142 HB3 LYS 19 HB1 LYS 19 -7.767 3.734 3.562 143 HG2 LYS 19 HG2 LYS 19 -7.043 4.265 5.790 144 HG3 LYS 19 HG1 LYS 19 -5.634 4.037 4.754 145 HD2 LYS 19 HD2 LYS 19 -5.279 6.396 4.599 146 HD3 LYS 19 HD1 LYS 19 -6.814 6.733 5.403 147 HE2 LYS 19 HE2 LYS 19 -4.482 5.300 6.667 148 HE3 LYS 19 HE1 LYS 19 -4.848 7.010 6.883 149 HZ1 LYS 19 HZ1 LYS 19 -6.986 6.378 7.834 150 HZ2 LYS 19 HZ2 LYS 19 -5.705 5.717 8.711 151 HZ3 LYS 19 HZ3 LYS 19 -6.598 4.742 7.658 152 HA 4PH 20 HA 4PH 20 -4.495 1.783 1.691 153 HB2 4PH 20 HB1 4PH 20 -6.530 1.428 -0.505 154 HB3 4PH 20 HB2 4PH 20 -6.423 0.520 0.995 155 HD2 4PH 20 HD2 4PH 20 -4.249 -0.838 1.357 156 HD1 4PH 20 HD1 4PH 20 -5.572 0.601 -2.416 157 HE2 4PH 20 HE2 4PH 20 -2.863 -2.521 0.230 158 HE1 4PH 20 HE1 4PH 20 -4.188 -1.080 -3.551 159 H33 4PH 20 H33 4PH 20 -1.673 -2.460 -2.536 160 H33A 4PH 20 H33A 4PH 20 -2.602 -3.746 -1.757 161 H33B 4PH 20 H33B 4PH 20 -3.114 -3.093 -3.318 162 H 4PH 20 HN 4PH 20 -6.937 3.070 1.170 163 H GLN 21 HN GLN 21 -5.544 3.862 -0.978 164 HA GLN 21 HA GLN 21 -3.289 3.594 -2.612 165 HB2 GLN 21 HB2 GLN 21 -5.122 5.956 -2.198 166 HB3 GLN 21 HB1 GLN 21 -3.904 5.872 -3.463 167 HG2 GLN 21 HG2 GLN 21 -6.142 3.891 -3.145 168 HG3 GLN 21 HG1 GLN 21 -6.208 5.304 -4.197 169 HE21 GLN 21 HE21 GLN 21 -4.782 2.168 -3.695 170 HE22 GLN 21 HE22 GLN 21 -4.133 1.999 -5.286 171 H ALA 22 HN ALA 22 -3.870 5.594 0.205 172 HA ALA 22 HA ALA 22 -1.465 7.093 0.048 173 HB1 ALA 22 HB1 ALA 22 -3.218 6.496 2.423 174 HB2 ALA 22 HB2 ALA 22 -3.405 7.853 1.315 175 HB3 ALA 22 HB3 ALA 22 -1.975 7.746 2.342 176 H ASP 23 HN ASP 23 -2.364 4.024 1.493 177 HA ASP 23 HA ASP 23 0.060 3.646 2.945 178 HB2 ASP 23 HB2 ASP 23 -2.198 2.335 3.154 179 HB3 ASP 23 HB1 ASP 23 -1.529 1.342 1.862 180 H LEU 24 HN LEU 24 -1.080 2.668 -0.255 181 HA LEU 24 HA LEU 24 1.222 1.368 -1.133 182 HB2 LEU 24 HB2 LEU 24 -0.961 2.858 -2.518 183 HB3 LEU 24 HB1 LEU 24 0.462 2.396 -3.433 184 HG LEU 24 HG LEU 24 -1.416 0.519 -1.998 185 HD11 LEU 24 HD11 LEU 24 -1.931 -0.255 -4.270 186 HD12 LEU 24 HD12 LEU 24 -0.902 1.018 -4.926 187 HD13 LEU 24 HD13 LEU 24 -2.362 1.437 -4.031 188 HD21 LEU 24 HD21 LEU 24 0.769 -0.422 -1.864 189 HD22 LEU 24 HD22 LEU 24 1.132 0.020 -3.530 190 HD23 LEU 24 HD23 LEU 24 -0.059 -1.235 -3.189 191 H ALA 25 HN ALA 25 0.449 4.796 -0.981 192 HA ALA 25 HA ALA 25 2.610 5.790 -2.439 193 HB1 ALA 25 HB1 ALA 25 2.266 7.879 -1.234 194 HB2 ALA 25 HB2 ALA 25 1.266 7.039 -0.047 195 HB3 ALA 25 HB3 ALA 25 0.725 7.173 -1.720 196 H LYS 26 HN LYS 26 2.347 4.928 0.986 197 HA LYS 26 HA LYS 26 4.967 5.679 1.716 198 HB2 LYS 26 HB2 LYS 26 3.151 3.575 2.903 199 HB3 LYS 26 HB1 LYS 26 4.653 4.114 3.634 200 HG2 LYS 26 HG2 LYS 26 3.605 6.453 3.589 201 HG3 LYS 26 HG1 LYS 26 2.082 5.611 3.298 202 HD2 LYS 26 HD2 LYS 26 3.934 5.195 5.648 203 HD3 LYS 26 HD1 LYS 26 2.386 6.040 5.679 204 HE2 LYS 26 HE2 LYS 26 2.645 3.164 4.841 205 HE3 LYS 26 HE1 LYS 26 2.403 3.641 6.519 206 HZ1 LYS 26 HZ1 LYS 26 0.316 4.528 6.031 207 HZ2 LYS 26 HZ2 LYS 26 0.355 3.058 5.185 208 HZ3 LYS 26 HZ3 LYS 26 0.587 4.523 4.364 209 HA 4PH 27 HA 4PH 27 5.922 1.091 0.801 210 HB2 4PH 27 HB1 4PH 27 3.400 0.786 -0.820 211 HB3 4PH 27 HB2 4PH 27 3.878 -0.098 0.621 212 HD2 4PH 27 HD2 4PH 27 3.537 -0.302 -2.816 213 HD1 4PH 27 HD1 4PH 27 6.189 -1.443 0.312 214 HE2 4PH 27 HE2 4PH 27 4.457 -2.068 -4.248 215 HE1 4PH 27 HE1 4PH 27 7.113 -3.218 -1.120 216 H33 4PH 27 H33 4PH 27 5.627 -4.074 -4.278 217 H33A 4PH 27 H33A 4PH 27 7.221 -3.334 -4.135 218 H33B 4PH 27 H33B 4PH 27 6.704 -4.561 -2.973 219 H 4PH 27 HN 4PH 27 3.572 2.629 0.615 220 H GLN 28 HN GLN 28 4.531 2.932 -1.893 221 HA GLN 28 HA GLN 28 6.335 2.124 -3.868 222 HB2 GLN 28 HB2 GLN 28 4.711 4.637 -3.540 223 HB3 GLN 28 HB1 GLN 28 5.736 4.360 -4.944 224 HG2 GLN 28 HG2 GLN 28 3.480 2.557 -4.067 225 HG3 GLN 28 HG1 GLN 28 3.379 3.772 -5.339 226 HE21 GLN 28 HE21 GLN 28 4.567 0.656 -4.451 227 HE22 GLN 28 HE22 GLN 28 5.122 0.182 -6.014 228 H LYS 29 HN LYS 29 6.556 4.762 -1.522 229 HA LYS 29 HA LYS 29 8.992 5.758 -2.654 230 HB2 LYS 29 HB2 LYS 29 7.469 7.255 -1.448 231 HB3 LYS 29 HB1 LYS 29 7.728 6.341 0.032 232 HG2 LYS 29 HG2 LYS 29 9.034 8.395 0.018 233 HG3 LYS 29 HG1 LYS 29 10.080 6.974 0.027 234 HD2 LYS 29 HD2 LYS 29 10.264 7.211 -2.466 235 HD3 LYS 29 HD1 LYS 29 9.417 8.751 -2.316 236 HE2 LYS 29 HE2 LYS 29 12.013 8.049 -0.956 237 HE3 LYS 29 HE1 LYS 29 11.868 9.006 -2.426 238 HZ1 LYS 29 HZ1 LYS 29 12.117 10.410 -0.493 239 HZ2 LYS 29 HZ2 LYS 29 10.752 9.726 0.228 240 HZ3 LYS 29 HZ3 LYS 29 10.591 10.640 -1.184 241 H ASP 30 HN ASP 30 8.141 3.759 0.147 242 HA ASP 30 HA ASP 30 10.777 3.628 1.177 243 HB2 ASP 30 HB2 ASP 30 8.654 3.125 2.457 244 HB3 ASP 30 HB1 ASP 30 8.612 1.572 1.627 245 H LEU 31 HN LEU 31 9.009 1.698 -1.157 246 HA LEU 31 HA LEU 31 10.857 -0.422 -1.391 247 HB2 LEU 31 HB2 LEU 31 8.443 -0.173 -2.325 248 HB3 LEU 31 HB1 LEU 31 9.208 0.637 -3.673 249 HG LEU 31 HG LEU 31 8.657 -1.771 -4.058 250 HD11 LEU 31 HD11 LEU 31 10.788 -2.352 -5.106 251 HD12 LEU 31 HD12 LEU 31 11.571 -1.037 -4.228 252 HD13 LEU 31 HD13 LEU 31 10.330 -0.679 -5.428 253 HD21 LEU 31 HD21 LEU 31 9.956 -3.486 -3.025 254 HD22 LEU 31 HD22 LEU 31 9.226 -2.498 -1.755 255 HD23 LEU 31 HD23 LEU 31 10.931 -2.297 -2.163 256 H ALA 32 HN ALA 32 10.573 2.703 -2.983 257 HA ALA 32 HA ALA 32 12.734 2.397 -4.767 258 HB1 ALA 32 HB1 ALA 32 12.613 4.832 -4.998 259 HB2 ALA 32 HB2 ALA 32 11.539 4.907 -3.601 260 HB3 ALA 32 HB3 ALA 32 11.014 4.094 -5.074 261 H ASP 33 HN ASP 33 12.457 3.790 -1.540 262 HA ASP 33 HA ASP 33 15.122 4.663 -1.271 263 HB2 ASP 33 HB2 ASP 33 13.346 5.459 0.204 264 HB3 ASP 33 HB1 ASP 33 13.121 3.836 0.842 265 HA 4PH 34 HA 4PH 34 15.623 0.339 0.825 266 HB2 4PH 34 HB1 4PH 34 13.518 -0.863 -0.986 267 HB3 4PH 34 HB2 4PH 34 13.327 -0.529 0.729 268 HD2 4PH 34 HD2 4PH 34 15.089 -1.681 2.288 269 HD1 4PH 34 HD1 4PH 34 14.102 -3.001 -1.634 270 HE2 4PH 34 HE2 4PH 34 15.906 -3.935 2.842 271 HE1 4PH 34 HE1 4PH 34 14.915 -5.253 -1.091 272 H33 4PH 34 H33 4PH 34 16.288 -6.482 0.329 273 H33A 4PH 34 H33A 4PH 34 16.690 -5.945 1.961 274 H33B 4PH 34 H33B 4PH 34 15.082 -6.587 1.608 275 H 4PH 34 HN 4PH 34 13.551 1.605 -0.547 276 HN1 NH2 35 HN1 NH2 35 17.529 -0.381 0.211 277 HN2 NH2 35 HN2 NH2 35 18.045 -0.662 -1.413 Start of MODEL 12 1 H1 ACE 0 HA1 ACE 0 15.066 -2.813 3.469 2 H2 ACE 0 HA2 ACE 0 14.651 -1.503 4.571 3 H3 ACE 0 HA3 ACE 0 13.611 -1.809 3.184 4 HA PRO 1 HA PRO 1 12.999 -4.351 2.209 5 HB2 PRO 1 HB2 PRO 1 11.882 -6.855 3.353 6 HB3 PRO 1 HB1 PRO 1 12.949 -6.635 1.954 7 HG2 PRO 1 HG2 PRO 1 13.858 -7.672 4.221 8 HG3 PRO 1 HG1 PRO 1 14.854 -6.586 3.226 9 HD2 PRO 1 HD2 PRO 1 13.383 -5.995 5.764 10 HD3 PRO 1 HD1 PRO 1 14.978 -5.429 5.221 11 HA PRO 2 HA PRO 2 8.905 -2.866 3.384 12 HB2 PRO 2 HB2 PRO 2 8.245 -1.892 0.920 13 HB3 PRO 2 HB1 PRO 2 9.305 -1.022 2.047 14 HG2 PRO 2 HG2 PRO 2 10.003 -2.626 -0.349 15 HG3 PRO 2 HG1 PRO 2 10.728 -1.130 0.273 16 HD2 PRO 2 HD2 PRO 2 11.822 -3.623 0.617 17 HD3 PRO 2 HD1 PRO 2 12.122 -2.247 1.697 18 H THR 3 HN THR 3 7.239 -4.220 3.573 19 HA THR 3 HA THR 3 6.941 -6.437 1.767 20 HB THR 3 HB THR 3 4.923 -6.885 3.360 21 HG1 THR 3 HG1 THR 3 4.867 -5.719 5.174 22 HG21 THR 3 HG21 THR 3 7.772 -7.006 4.349 23 HG22 THR 3 HG22 THR 3 6.982 -8.200 3.322 24 HG23 THR 3 HG23 THR 3 6.421 -7.949 4.974 25 H LYS 4 HN LYS 4 5.473 -6.667 0.209 26 HA LYS 4 HA LYS 4 3.976 -4.373 -0.609 27 HB2 LYS 4 HB2 LYS 4 3.359 -5.653 -2.561 28 HB3 LYS 4 HB1 LYS 4 5.062 -5.928 -2.228 29 HG2 LYS 4 HG2 LYS 4 4.523 -8.069 -1.206 30 HG3 LYS 4 HG1 LYS 4 2.810 -7.786 -1.519 31 HD2 LYS 4 HD2 LYS 4 3.248 -7.747 -3.917 32 HD3 LYS 4 HD1 LYS 4 4.969 -7.990 -3.616 33 HE2 LYS 4 HE2 LYS 4 3.836 -10.074 -4.251 34 HE3 LYS 4 HE1 LYS 4 4.526 -10.157 -2.632 35 HZ1 LYS 4 HZ1 LYS 4 2.327 -9.725 -1.721 36 HZ2 LYS 4 HZ2 LYS 4 2.320 -11.109 -2.686 37 HZ3 LYS 4 HZ3 LYS 4 1.667 -9.665 -3.278 38 HA PRO 5 HA PRO 5 0.159 -5.467 1.444 39 HB2 PRO 5 HB2 PRO 5 -1.397 -3.585 0.270 40 HB3 PRO 5 HB1 PRO 5 -0.227 -3.188 1.539 41 HG2 PRO 5 HG2 PRO 5 0.017 -2.864 -1.408 42 HG3 PRO 5 HG1 PRO 5 0.515 -1.770 -0.105 43 HD2 PRO 5 HD2 PRO 5 2.241 -3.400 -1.420 44 HD3 PRO 5 HD1 PRO 5 2.475 -2.885 0.266 45 H THR 6 HN THR 6 -1.970 -6.237 0.869 46 HA THR 6 HA THR 6 -2.027 -7.507 -1.763 47 HB THR 6 HB THR 6 -2.421 -8.885 0.290 48 HG1 THR 6 HG1 THR 6 -3.366 -10.041 -1.189 49 HG21 THR 6 HG21 THR 6 -5.014 -7.349 0.406 50 HG22 THR 6 HG22 THR 6 -3.712 -7.276 1.593 51 HG23 THR 6 HG23 THR 6 -4.617 -8.773 1.369 52 H LYS 7 HN LYS 7 -4.001 -7.497 -3.004 53 HA LYS 7 HA LYS 7 -5.037 -4.878 -3.326 54 HB2 LYS 7 HB2 LYS 7 -5.885 -7.501 -4.556 55 HB3 LYS 7 HB1 LYS 7 -6.521 -5.935 -5.038 56 HG2 LYS 7 HG2 LYS 7 -3.635 -6.768 -5.206 57 HG3 LYS 7 HG1 LYS 7 -4.772 -6.732 -6.553 58 HD2 LYS 7 HD2 LYS 7 -5.070 -4.299 -6.173 59 HD3 LYS 7 HD1 LYS 7 -3.838 -4.378 -4.914 60 HE2 LYS 7 HE2 LYS 7 -3.421 -5.091 -7.810 61 HE3 LYS 7 HE1 LYS 7 -2.938 -3.576 -7.052 62 HZ1 LYS 7 HZ1 LYS 7 -1.427 -4.772 -5.635 63 HZ2 LYS 7 HZ2 LYS 7 -1.108 -5.168 -7.244 64 HZ3 LYS 7 HZ3 LYS 7 -1.941 -6.258 -6.260 65 HA PRO 8 HA PRO 8 -8.353 -4.903 -0.382 66 HB2 PRO 8 HB2 PRO 8 -9.614 -3.017 -2.301 67 HB3 PRO 8 HB1 PRO 8 -9.248 -2.799 -0.577 68 HG2 PRO 8 HG2 PRO 8 -7.827 -1.582 -2.461 69 HG3 PRO 8 HG1 PRO 8 -7.069 -2.191 -0.976 70 HD2 PRO 8 HD2 PRO 8 -7.011 -3.331 -3.733 71 HD3 PRO 8 HD1 PRO 8 -5.746 -3.310 -2.483 72 H GLY 9 HN GLY 9 -9.798 -6.462 -0.240 73 HA2 GLY 9 HA2 GLY 9 -11.353 -7.216 -2.617 74 HA3 GLY 9 HA1 GLY 9 -11.153 -8.196 -1.172 75 H ASP 10 HN ASP 10 -12.105 -7.235 0.854 76 HA ASP 10 HA ASP 10 -14.787 -6.258 0.248 77 HB2 ASP 10 HB2 ASP 10 -13.558 -7.231 2.837 78 HB3 ASP 10 HB1 ASP 10 -15.221 -6.689 2.669 79 H ASN 11 HN ASN 11 -11.782 -5.183 1.457 80 HA ASN 11 HA ASN 11 -12.838 -2.787 2.694 81 HB2 ASN 11 HB2 ASN 11 -10.467 -2.231 3.130 82 HB3 ASN 11 HB1 ASN 11 -10.899 -3.823 3.736 83 HD21 ASN 11 HD21 ASN 11 -8.293 -2.663 3.008 84 HD22 ASN 11 HD22 ASN 11 -7.615 -3.746 1.851 85 H ALA 12 HN ALA 12 -12.804 -3.571 -0.324 86 HA ALA 12 HA ALA 12 -11.281 -1.468 -1.548 87 HB1 ALA 12 HB1 ALA 12 -12.109 -2.335 -3.632 88 HB2 ALA 12 HB2 ALA 12 -13.324 -3.296 -2.787 89 HB3 ALA 12 HB3 ALA 12 -11.613 -3.679 -2.601 90 H THR 13 HN THR 13 -13.516 -0.804 0.339 91 HA THR 13 HA THR 13 -15.591 0.425 -1.182 92 HB THR 13 HB THR 13 -16.056 1.637 0.983 93 HG1 THR 13 HG1 THR 13 -14.805 1.199 2.732 94 HG21 THR 13 HG21 THR 13 -15.796 -1.364 1.166 95 HG22 THR 13 HG22 THR 13 -17.131 -0.497 0.409 96 HG23 THR 13 HG23 THR 13 -16.854 -0.349 2.144 97 HA PRO 14 HA PRO 14 -13.778 4.014 -2.910 98 HB2 PRO 14 HB2 PRO 14 -15.909 5.503 -1.422 99 HB3 PRO 14 HB1 PRO 14 -15.438 5.621 -3.127 100 HG2 PRO 14 HG2 PRO 14 -17.619 4.294 -2.363 101 HG3 PRO 14 HG1 PRO 14 -16.626 3.774 -3.743 102 HD2 PRO 14 HD2 PRO 14 -16.929 2.526 -1.089 103 HD3 PRO 14 HD1 PRO 14 -16.372 1.815 -2.612 104 H GLU 15 HN GLU 15 -14.703 4.326 0.517 105 HA GLU 15 HA GLU 15 -12.932 6.540 0.944 106 HB2 GLU 15 HB2 GLU 15 -14.566 4.832 2.800 107 HB3 GLU 15 HB1 GLU 15 -13.476 6.074 3.397 108 HG2 GLU 15 HG2 GLU 15 -14.705 7.759 2.130 109 HG3 GLU 15 HG1 GLU 15 -15.794 6.511 1.534 110 H LYS 16 HN LYS 16 -12.807 3.080 1.746 111 HA LYS 16 HA LYS 16 -10.280 3.441 3.093 112 HB2 LYS 16 HB2 LYS 16 -11.991 1.816 3.913 113 HB3 LYS 16 HB1 LYS 16 -11.711 0.852 2.463 114 HG2 LYS 16 HG2 LYS 16 -9.494 0.349 3.118 115 HG3 LYS 16 HG1 LYS 16 -9.524 1.556 4.403 116 HD2 LYS 16 HD2 LYS 16 -11.197 0.254 5.603 117 HD3 LYS 16 HD1 LYS 16 -11.213 -0.944 4.309 118 HE2 LYS 16 HE2 LYS 16 -8.836 -1.401 4.726 119 HE3 LYS 16 HE1 LYS 16 -8.848 -0.227 6.039 120 HZ1 LYS 16 HZ1 LYS 16 -10.547 -1.615 7.136 121 HZ2 LYS 16 HZ2 LYS 16 -9.073 -2.412 6.934 122 HZ3 LYS 16 HZ3 LYS 16 -10.370 -2.771 5.915 123 H LEU 17 HN LEU 17 -11.418 2.585 -0.037 124 HA LEU 17 HA LEU 17 -9.115 1.373 -1.101 125 HB2 LEU 17 HB2 LEU 17 -11.317 1.496 -2.236 126 HB3 LEU 17 HB1 LEU 17 -11.084 3.219 -2.461 127 HG LEU 17 HG LEU 17 -9.147 2.753 -3.915 128 HD11 LEU 17 HD11 LEU 17 -9.945 -0.125 -3.506 129 HD12 LEU 17 HD12 LEU 17 -8.445 0.633 -2.977 130 HD13 LEU 17 HD13 LEU 17 -8.780 0.453 -4.697 131 HD21 LEU 17 HD21 LEU 17 -10.441 1.866 -5.798 132 HD22 LEU 17 HD22 LEU 17 -11.358 3.060 -4.878 133 HD23 LEU 17 HD23 LEU 17 -11.696 1.341 -4.676 134 H ALA 18 HN ALA 18 -10.014 4.686 -0.498 135 HA ALA 18 HA ALA 18 -7.782 5.906 -1.762 136 HB1 ALA 18 HB1 ALA 18 -8.463 7.907 -0.506 137 HB2 ALA 18 HB2 ALA 18 -9.614 6.924 0.403 138 HB3 ALA 18 HB3 ALA 18 -9.822 7.146 -1.333 139 H LYS 19 HN LYS 19 -8.486 4.781 1.500 140 HA LYS 19 HA LYS 19 -6.104 5.651 2.726 141 HB2 LYS 19 HB2 LYS 19 -8.022 4.882 4.038 142 HB3 LYS 19 HB1 LYS 19 -7.850 3.263 3.373 143 HG2 LYS 19 HG2 LYS 19 -5.671 3.041 4.447 144 HG3 LYS 19 HG1 LYS 19 -5.833 4.666 5.115 145 HD2 LYS 19 HD2 LYS 19 -7.697 2.361 5.685 146 HD3 LYS 19 HD1 LYS 19 -6.398 2.900 6.747 147 HE2 LYS 19 HE2 LYS 19 -8.800 4.518 5.903 148 HE3 LYS 19 HE1 LYS 19 -8.543 3.785 7.484 149 HZ1 LYS 19 HZ1 LYS 19 -6.581 5.204 7.749 150 HZ2 LYS 19 HZ2 LYS 19 -7.992 6.107 7.555 151 HZ3 LYS 19 HZ3 LYS 19 -6.912 5.945 6.269 152 HA 4PH 20 HA 4PH 20 -4.569 1.334 1.301 153 HB2 4PH 20 HB1 4PH 20 -6.491 1.317 -1.036 154 HB3 4PH 20 HB2 4PH 20 -6.567 0.275 0.378 155 HD2 4PH 20 HD2 4PH 20 -5.434 0.566 -2.936 156 HD1 4PH 20 HD1 4PH 20 -4.487 -1.220 0.803 157 HE2 4PH 20 HE2 4PH 20 -4.031 -1.090 -4.092 158 HE1 4PH 20 HE1 4PH 20 -3.091 -2.884 -0.341 159 H33 4PH 20 H33 4PH 20 -3.238 -3.877 -3.196 160 H33A 4PH 20 H33A 4PH 20 -2.240 -2.565 -3.820 161 H33B 4PH 20 H33B 4PH 20 -1.864 -3.307 -2.261 162 H 4PH 20 HN 4PH 20 -6.964 2.741 0.940 163 H GLN 21 HN GLN 21 -5.545 3.636 -1.244 164 HA GLN 21 HA GLN 21 -3.143 3.561 -2.694 165 HB2 GLN 21 HB2 GLN 21 -5.172 5.775 -2.376 166 HB3 GLN 21 HB1 GLN 21 -3.832 5.839 -3.512 167 HG2 GLN 21 HG2 GLN 21 -5.950 3.705 -3.501 168 HG3 GLN 21 HG1 GLN 21 -5.986 5.145 -4.519 169 HE21 GLN 21 HE21 GLN 21 -4.399 2.098 -3.918 170 HE22 GLN 21 HE22 GLN 21 -3.569 2.012 -5.427 171 H ALA 22 HN ALA 22 -4.081 5.381 0.151 172 HA ALA 22 HA ALA 22 -1.813 7.066 0.266 173 HB1 ALA 22 HB1 ALA 22 -3.888 7.526 1.479 174 HB2 ALA 22 HB2 ALA 22 -2.497 7.497 2.561 175 HB3 ALA 22 HB3 ALA 22 -3.598 6.120 2.501 176 H ASP 23 HN ASP 23 -2.557 3.891 1.588 177 HA ASP 23 HA ASP 23 -0.173 3.598 3.100 178 HB2 ASP 23 HB2 ASP 23 -2.127 2.203 3.549 179 HB3 ASP 23 HB1 ASP 23 -2.025 1.495 1.939 180 H LEU 24 HN LEU 24 -1.042 2.796 -0.225 181 HA LEU 24 HA LEU 24 1.310 1.424 -0.915 182 HB2 LEU 24 HB2 LEU 24 -0.801 2.858 -2.453 183 HB3 LEU 24 HB1 LEU 24 0.692 2.454 -3.278 184 HG LEU 24 HG LEU 24 -1.238 0.813 -3.519 185 HD11 LEU 24 HD11 LEU 24 0.236 -1.135 -3.401 186 HD12 LEU 24 HD12 LEU 24 1.398 -0.199 -2.458 187 HD13 LEU 24 HD13 LEU 24 1.052 0.250 -4.128 188 HD21 LEU 24 HD21 LEU 24 -1.955 0.816 -1.187 189 HD22 LEU 24 HD22 LEU 24 -0.410 0.112 -0.708 190 HD23 LEU 24 HD23 LEU 24 -1.520 -0.807 -1.725 191 H ALA 25 HN ALA 25 0.598 4.828 -0.645 192 HA ALA 25 HA ALA 25 2.839 5.827 -2.028 193 HB1 ALA 25 HB1 ALA 25 0.934 7.223 -1.390 194 HB2 ALA 25 HB2 ALA 25 2.456 7.896 -0.802 195 HB3 ALA 25 HB3 ALA 25 1.377 7.047 0.307 196 H LYS 26 HN LYS 26 2.432 4.555 1.207 197 HA LYS 26 HA LYS 26 5.040 5.345 2.104 198 HB2 LYS 26 HB2 LYS 26 2.957 3.457 3.179 199 HB3 LYS 26 HB1 LYS 26 4.555 3.565 3.905 200 HG2 LYS 26 HG2 LYS 26 4.177 5.990 4.253 201 HG3 LYS 26 HG1 LYS 26 2.534 5.779 3.646 202 HD2 LYS 26 HD2 LYS 26 1.961 4.352 5.458 203 HD3 LYS 26 HD1 LYS 26 3.644 4.224 5.972 204 HE2 LYS 26 HE2 LYS 26 1.947 6.719 6.036 205 HE3 LYS 26 HE1 LYS 26 2.396 5.733 7.426 206 HZ1 LYS 26 HZ1 LYS 26 4.248 7.275 5.692 207 HZ2 LYS 26 HZ2 LYS 26 4.736 6.251 6.943 208 HZ3 LYS 26 HZ3 LYS 26 3.833 7.635 7.290 209 HA 4PH 27 HA 4PH 27 5.836 0.737 1.039 210 HB2 4PH 27 HB1 4PH 27 3.395 0.672 -0.736 211 HB3 4PH 27 HB2 4PH 27 3.731 -0.316 0.678 212 HD2 4PH 27 HD2 4PH 27 3.716 -0.228 -2.821 213 HD1 4PH 27 HD1 4PH 27 5.856 -1.855 0.473 214 HE2 4PH 27 HE2 4PH 27 4.644 -1.962 -4.290 215 HE1 4PH 27 HE1 4PH 27 6.793 -3.598 -0.991 216 H33 4PH 27 H33 4PH 27 7.237 -3.489 -3.992 217 H33A 4PH 27 H33A 4PH 27 6.510 -4.752 -2.999 218 H33B 4PH 27 H33B 4PH 27 5.615 -4.065 -4.360 219 H 4PH 27 HN 4PH 27 3.574 2.386 0.870 220 H GLN 28 HN GLN 28 4.628 2.733 -1.648 221 HA GLN 28 HA GLN 28 6.653 1.988 -3.475 222 HB2 GLN 28 HB2 GLN 28 4.850 4.406 -3.357 223 HB3 GLN 28 HB1 GLN 28 5.960 4.095 -4.686 224 HG2 GLN 28 HG2 GLN 28 3.707 2.289 -3.825 225 HG3 GLN 28 HG1 GLN 28 3.680 3.383 -5.202 226 HE21 GLN 28 HE21 GLN 28 3.340 0.513 -5.163 227 HE22 GLN 28 HE22 GLN 28 4.575 -0.143 -6.172 228 H LYS 29 HN LYS 29 6.451 4.484 -1.035 229 HA LYS 29 HA LYS 29 8.628 6.056 -1.858 230 HB2 LYS 29 HB2 LYS 29 6.996 6.846 -0.227 231 HB3 LYS 29 HB1 LYS 29 7.498 5.607 0.910 232 HG2 LYS 29 HG2 LYS 29 9.699 6.632 1.079 233 HG3 LYS 29 HG1 LYS 29 9.221 7.863 -0.089 234 HD2 LYS 29 HD2 LYS 29 7.585 7.468 2.376 235 HD3 LYS 29 HD1 LYS 29 9.109 8.346 2.485 236 HE2 LYS 29 HE2 LYS 29 7.303 9.909 2.164 237 HE3 LYS 29 HE1 LYS 29 8.316 9.881 0.723 238 HZ1 LYS 29 HZ1 LYS 29 6.688 8.495 -0.369 239 HZ2 LYS 29 HZ2 LYS 29 5.953 9.903 0.194 240 HZ3 LYS 29 HZ3 LYS 29 5.733 8.449 1.024 241 H ASP 30 HN ASP 30 8.457 3.394 0.511 242 HA ASP 30 HA ASP 30 11.274 3.505 1.027 243 HB2 ASP 30 HB2 ASP 30 9.566 2.649 2.675 244 HB3 ASP 30 HB1 ASP 30 9.403 1.211 1.670 245 H LEU 31 HN LEU 31 9.202 1.746 -1.154 246 HA LEU 31 HA LEU 31 11.009 -0.198 -2.068 247 HB2 LEU 31 HB2 LEU 31 8.568 -0.125 -2.568 248 HB3 LEU 31 HB1 LEU 31 8.866 1.227 -3.643 249 HG LEU 31 HG LEU 31 10.327 -0.259 -5.017 250 HD11 LEU 31 HD11 LEU 31 9.231 -2.358 -3.158 251 HD12 LEU 31 HD12 LEU 31 10.923 -1.902 -3.367 252 HD13 LEU 31 HD13 LEU 31 10.053 -2.696 -4.682 253 HD21 LEU 31 HD21 LEU 31 8.018 0.187 -5.644 254 HD22 LEU 31 HD22 LEU 31 7.473 -1.150 -4.631 255 HD23 LEU 31 HD23 LEU 31 8.471 -1.468 -6.050 256 H ALA 32 HN ALA 32 10.489 3.151 -3.024 257 HA ALA 32 HA ALA 32 12.182 3.168 -5.272 258 HB1 ALA 32 HB1 ALA 32 11.418 5.451 -3.465 259 HB2 ALA 32 HB2 ALA 32 10.486 4.878 -4.848 260 HB3 ALA 32 HB3 ALA 32 12.082 5.592 -5.094 261 H ASP 33 HN ASP 33 12.785 3.545 -1.862 262 HA ASP 33 HA ASP 33 15.520 4.401 -2.248 263 HB2 ASP 33 HB2 ASP 33 14.322 5.264 -0.325 264 HB3 ASP 33 HB1 ASP 33 13.985 3.632 0.241 265 HA 4PH 34 HA 4PH 34 16.027 -0.137 -1.060 266 HB2 4PH 34 HB1 4PH 34 13.498 -1.056 -2.437 267 HB3 4PH 34 HB2 4PH 34 13.606 -0.727 -0.715 268 HD2 4PH 34 HD2 4PH 34 13.728 -3.247 -3.116 269 HD1 4PH 34 HD1 4PH 34 15.596 -1.994 0.496 270 HE2 4PH 34 HE2 4PH 34 14.452 -5.557 -2.695 271 HE1 4PH 34 HE1 4PH 34 16.322 -4.303 0.929 272 H33 4PH 34 H33 4PH 34 15.080 -6.892 -0.043 273 H33A 4PH 34 H33A 4PH 34 15.995 -6.890 -1.553 274 H33B 4PH 34 H33B 4PH 34 16.759 -6.362 -0.049 275 H 4PH 34 HN 4PH 34 13.821 1.447 -1.970 276 HN1 NH2 35 HN1 NH2 35 17.514 -1.173 -2.245 277 HN2 NH2 35 HN2 NH2 35 17.602 -1.157 -3.971 Start of MODEL 13 1 H1 ACE 0 HA1 ACE 0 14.579 -3.551 6.220 2 H2 ACE 0 HA2 ACE 0 13.434 -2.461 6.996 3 H3 ACE 0 HA3 ACE 0 13.171 -2.916 5.315 4 HA PRO 1 HA PRO 1 12.806 -4.855 3.931 5 HB2 PRO 1 HB2 PRO 1 11.562 -7.318 3.566 6 HB3 PRO 1 HB1 PRO 1 13.313 -7.040 3.461 7 HG2 PRO 1 HG2 PRO 1 11.705 -8.121 5.716 8 HG3 PRO 1 HG1 PRO 1 13.316 -8.597 5.137 9 HD2 PRO 1 HD2 PRO 1 13.013 -7.082 7.333 10 HD3 PRO 1 HD1 PRO 1 14.376 -6.841 6.217 11 HA PRO 2 HA PRO 2 8.575 -3.487 4.596 12 HB2 PRO 2 HB2 PRO 2 8.331 -2.156 2.214 13 HB3 PRO 2 HB1 PRO 2 9.168 -1.475 3.625 14 HG2 PRO 2 HG2 PRO 2 10.299 -2.742 1.190 15 HG3 PRO 2 HG1 PRO 2 10.881 -1.347 2.121 16 HD2 PRO 2 HD2 PRO 2 11.961 -3.846 2.325 17 HD3 PRO 2 HD1 PRO 2 11.981 -2.661 3.645 18 H THR 3 HN THR 3 6.988 -4.928 4.369 19 HA THR 3 HA THR 3 6.859 -6.642 2.037 20 HB THR 3 HB THR 3 4.783 -7.514 3.358 21 HG1 THR 3 HG1 THR 3 5.145 -7.111 5.668 22 HG21 THR 3 HG21 THR 3 6.856 -8.770 3.085 23 HG22 THR 3 HG22 THR 3 6.235 -8.944 4.726 24 HG23 THR 3 HG23 THR 3 7.593 -7.866 4.407 25 H LYS 4 HN LYS 4 5.020 -6.829 0.708 26 HA LYS 4 HA LYS 4 3.708 -4.291 0.261 27 HB2 LYS 4 HB2 LYS 4 2.916 -5.249 -1.823 28 HB3 LYS 4 HB1 LYS 4 4.632 -5.585 -1.639 29 HG2 LYS 4 HG2 LYS 4 4.170 -7.848 -0.986 30 HG3 LYS 4 HG1 LYS 4 2.434 -7.528 -1.005 31 HD2 LYS 4 HD2 LYS 4 3.077 -8.691 -3.032 32 HD3 LYS 4 HD1 LYS 4 2.588 -7.042 -3.423 33 HE2 LYS 4 HE2 LYS 4 4.947 -6.375 -3.500 34 HE3 LYS 4 HE1 LYS 4 5.419 -8.031 -3.131 35 HZ1 LYS 4 HZ1 LYS 4 3.919 -7.161 -5.537 36 HZ2 LYS 4 HZ2 LYS 4 4.394 -8.745 -5.191 37 HZ3 LYS 4 HZ3 LYS 4 5.562 -7.561 -5.495 38 HA PRO 5 HA PRO 5 -0.122 -5.423 2.206 39 HB2 PRO 5 HB2 PRO 5 -1.750 -3.636 0.967 40 HB3 PRO 5 HB1 PRO 5 -0.591 -3.156 2.221 41 HG2 PRO 5 HG2 PRO 5 -0.353 -2.946 -0.741 42 HG3 PRO 5 HG1 PRO 5 0.096 -1.775 0.516 43 HD2 PRO 5 HD2 PRO 5 1.901 -3.375 -0.715 44 HD3 PRO 5 HD1 PRO 5 2.090 -2.824 0.966 45 H THR 6 HN THR 6 -2.138 -6.387 1.733 46 HA THR 6 HA THR 6 -2.245 -7.823 -0.768 47 HB THR 6 HB THR 6 -2.851 -8.973 1.309 48 HG1 THR 6 HG1 THR 6 -3.903 -9.561 -0.706 49 HG21 THR 6 HG21 THR 6 -3.790 -7.118 2.562 50 HG22 THR 6 HG22 THR 6 -4.954 -8.438 2.468 51 HG23 THR 6 HG23 THR 6 -5.143 -7.020 1.437 52 H LYS 7 HN LYS 7 -4.019 -7.765 -2.214 53 HA LYS 7 HA LYS 7 -4.937 -5.116 -2.773 54 HB2 LYS 7 HB2 LYS 7 -5.427 -7.795 -4.057 55 HB3 LYS 7 HB1 LYS 7 -6.306 -6.369 -4.575 56 HG2 LYS 7 HG2 LYS 7 -4.469 -6.733 -6.056 57 HG3 LYS 7 HG1 LYS 7 -4.144 -5.283 -5.112 58 HD2 LYS 7 HD2 LYS 7 -2.644 -6.537 -3.665 59 HD3 LYS 7 HD1 LYS 7 -3.025 -8.027 -4.539 60 HE2 LYS 7 HE2 LYS 7 -0.891 -7.110 -5.271 61 HE3 LYS 7 HE1 LYS 7 -2.071 -7.078 -6.577 62 HZ1 LYS 7 HZ1 LYS 7 -1.277 -4.772 -4.884 63 HZ2 LYS 7 HZ2 LYS 7 -2.456 -4.728 -6.096 64 HZ3 LYS 7 HZ3 LYS 7 -0.844 -5.024 -6.497 65 HA PRO 8 HA PRO 8 -8.639 -5.276 -0.242 66 HB2 PRO 8 HB2 PRO 8 -9.433 -3.085 -2.097 67 HB3 PRO 8 HB1 PRO 8 -9.400 -3.106 -0.320 68 HG2 PRO 8 HG2 PRO 8 -7.582 -1.760 -1.694 69 HG3 PRO 8 HG1 PRO 8 -7.140 -2.649 -0.221 70 HD2 PRO 8 HD2 PRO 8 -6.679 -3.386 -3.083 71 HD3 PRO 8 HD1 PRO 8 -5.626 -3.621 -1.667 72 H GLY 9 HN GLY 9 -10.228 -6.688 -0.547 73 HA2 GLY 9 HA2 GLY 9 -11.166 -7.198 -3.288 74 HA3 GLY 9 HA1 GLY 9 -11.332 -8.301 -1.930 75 H ASP 10 HN ASP 10 -12.734 -7.487 -0.125 76 HA ASP 10 HA ASP 10 -15.136 -6.254 -1.255 77 HB2 ASP 10 HB2 ASP 10 -14.689 -7.727 1.349 78 HB3 ASP 10 HB1 ASP 10 -16.216 -6.996 0.874 79 H ASN 11 HN ASN 11 -12.482 -5.618 0.768 80 HA ASN 11 HA ASN 11 -13.748 -3.371 2.094 81 HB2 ASN 11 HB2 ASN 11 -11.644 -3.082 3.282 82 HB3 ASN 11 HB1 ASN 11 -12.150 -4.763 3.362 83 HD21 ASN 11 HD21 ASN 11 -9.505 -3.537 3.667 84 HD22 ASN 11 HD22 ASN 11 -8.489 -4.328 2.520 85 H ALA 12 HN ALA 12 -12.953 -3.721 -0.901 86 HA ALA 12 HA ALA 12 -11.125 -1.574 -1.393 87 HB1 ALA 12 HB1 ALA 12 -11.336 -3.526 -2.883 88 HB2 ALA 12 HB2 ALA 12 -11.554 -1.993 -3.729 89 HB3 ALA 12 HB3 ALA 12 -12.954 -2.985 -3.324 90 H THR 13 HN THR 13 -13.686 -1.057 0.085 91 HA THR 13 HA THR 13 -15.381 0.558 -1.479 92 HB THR 13 HB THR 13 -15.946 1.596 0.790 93 HG1 THR 13 HG1 THR 13 -14.740 1.043 2.439 94 HG21 THR 13 HG21 THR 13 -16.147 -1.399 0.487 95 HG22 THR 13 HG22 THR 13 -17.246 -0.214 -0.219 96 HG23 THR 13 HG23 THR 13 -17.150 -0.394 1.532 97 HA PRO 14 HA PRO 14 -13.145 4.163 -2.595 98 HB2 PRO 14 HB2 PRO 14 -15.384 5.581 -1.187 99 HB3 PRO 14 HB1 PRO 14 -14.678 5.903 -2.782 100 HG2 PRO 14 HG2 PRO 14 -16.988 4.607 -2.518 101 HG3 PRO 14 HG1 PRO 14 -15.822 4.213 -3.801 102 HD2 PRO 14 HD2 PRO 14 -16.561 2.649 -1.415 103 HD3 PRO 14 HD1 PRO 14 -15.794 2.114 -2.919 104 H GLU 15 HN GLU 15 -14.461 4.195 0.727 105 HA GLU 15 HA GLU 15 -12.705 6.188 1.693 106 HB2 GLU 15 HB2 GLU 15 -14.273 4.033 3.093 107 HB3 GLU 15 HB1 GLU 15 -13.292 5.201 3.964 108 HG2 GLU 15 HG2 GLU 15 -14.637 7.015 3.100 109 HG3 GLU 15 HG1 GLU 15 -15.574 5.881 2.130 110 H LYS 16 HN LYS 16 -12.549 2.644 1.952 111 HA LYS 16 HA LYS 16 -10.023 2.719 3.303 112 HB2 LYS 16 HB2 LYS 16 -11.543 0.909 3.793 113 HB3 LYS 16 HB1 LYS 16 -11.609 0.442 2.096 114 HG2 LYS 16 HG2 LYS 16 -10.229 -1.104 3.318 115 HG3 LYS 16 HG1 LYS 16 -9.230 -0.180 2.199 116 HD2 LYS 16 HD2 LYS 16 -8.504 1.263 4.034 117 HD3 LYS 16 HD1 LYS 16 -9.520 0.354 5.155 118 HE2 LYS 16 HE2 LYS 16 -8.227 -1.669 4.681 119 HE3 LYS 16 HE1 LYS 16 -7.216 -0.762 3.560 120 HZ1 LYS 16 HZ1 LYS 16 -7.464 -0.182 6.462 121 HZ2 LYS 16 HZ2 LYS 16 -6.421 0.578 5.370 122 HZ3 LYS 16 HZ3 LYS 16 -6.198 -1.049 5.755 123 H LEU 17 HN LEU 17 -11.133 2.298 0.018 124 HA LEU 17 HA LEU 17 -8.718 1.356 -1.102 125 HB2 LEU 17 HB2 LEU 17 -10.991 1.278 -2.156 126 HB3 LEU 17 HB1 LEU 17 -10.854 3.000 -2.446 127 HG LEU 17 HG LEU 17 -8.941 2.606 -3.930 128 HD11 LEU 17 HD11 LEU 17 -8.387 0.302 -4.594 129 HD12 LEU 17 HD12 LEU 17 -9.472 -0.304 -3.342 130 HD13 LEU 17 HD13 LEU 17 -8.032 0.608 -2.896 131 HD21 LEU 17 HD21 LEU 17 -10.180 1.534 -5.734 132 HD22 LEU 17 HD22 LEU 17 -11.214 2.642 -4.830 133 HD23 LEU 17 HD23 LEU 17 -11.342 0.902 -4.566 134 H ALA 18 HN ALA 18 -9.947 4.531 -0.355 135 HA ALA 18 HA ALA 18 -7.931 6.008 -1.709 136 HB1 ALA 18 HB1 ALA 18 -8.766 7.910 -0.424 137 HB2 ALA 18 HB2 ALA 18 -9.722 6.814 0.574 138 HB3 ALA 18 HB3 ALA 18 -10.085 6.987 -1.142 139 H LYS 19 HN LYS 19 -8.379 4.946 1.647 140 HA LYS 19 HA LYS 19 -5.970 6.059 2.628 141 HB2 LYS 19 HB2 LYS 19 -7.869 5.271 4.057 142 HB3 LYS 19 HB1 LYS 19 -7.406 3.615 3.682 143 HG2 LYS 19 HG2 LYS 19 -5.217 4.000 4.699 144 HG3 LYS 19 HG1 LYS 19 -5.695 5.651 5.094 145 HD2 LYS 19 HD2 LYS 19 -7.554 4.738 6.455 146 HD3 LYS 19 HD1 LYS 19 -6.951 3.111 6.128 147 HE2 LYS 19 HE2 LYS 19 -6.166 3.862 8.292 148 HE3 LYS 19 HE1 LYS 19 -4.809 3.720 7.177 149 HZ1 LYS 19 HZ1 LYS 19 -6.191 6.241 7.919 150 HZ2 LYS 19 HZ2 LYS 19 -4.909 6.115 6.827 151 HZ3 LYS 19 HZ3 LYS 19 -4.664 5.750 8.458 152 HA 4PH 20 HA 4PH 20 -4.406 1.637 1.394 153 HB2 4PH 20 HB1 4PH 20 -6.256 1.690 -1.000 154 HB3 4PH 20 HB2 4PH 20 -6.483 0.698 0.430 155 HD2 4PH 20 HD2 4PH 20 -5.077 0.860 -2.812 156 HD1 4PH 20 HD1 4PH 20 -4.650 -0.996 0.988 157 HE2 4PH 20 HE2 4PH 20 -3.790 -0.961 -3.850 158 HE1 4PH 20 HE1 4PH 20 -3.367 -2.821 -0.036 159 H33 4PH 20 H33 4PH 20 -2.926 -3.942 -2.032 160 H33A 4PH 20 H33A 4PH 20 -3.085 -3.164 -3.611 161 H33B 4PH 20 H33B 4PH 20 -1.718 -2.773 -2.559 162 H 4PH 20 HN 4PH 20 -6.791 3.042 1.077 163 H GLN 21 HN GLN 21 -5.364 3.998 -1.090 164 HA GLN 21 HA GLN 21 -2.998 4.020 -2.567 165 HB2 GLN 21 HB2 GLN 21 -5.019 6.192 -2.024 166 HB3 GLN 21 HB1 GLN 21 -3.670 6.405 -3.132 167 HG2 GLN 21 HG2 GLN 21 -5.759 4.259 -3.384 168 HG3 GLN 21 HG1 GLN 21 -5.790 5.802 -4.244 169 HE21 GLN 21 HE21 GLN 21 -4.243 2.701 -3.976 170 HE22 GLN 21 HE22 GLN 21 -3.348 2.800 -5.447 171 H ALA 22 HN ALA 22 -3.828 5.669 0.422 172 HA ALA 22 HA ALA 22 -1.581 7.396 0.487 173 HB1 ALA 22 HB1 ALA 22 -3.609 7.838 1.768 174 HB2 ALA 22 HB2 ALA 22 -2.193 7.775 2.817 175 HB3 ALA 22 HB3 ALA 22 -3.304 6.405 2.750 176 H ASP 23 HN ASP 23 -2.246 4.215 1.905 177 HA ASP 23 HA ASP 23 0.286 4.040 3.220 178 HB2 ASP 23 HB2 ASP 23 -1.790 2.724 3.864 179 HB3 ASP 23 HB1 ASP 23 -1.473 1.706 2.463 180 H LEU 24 HN LEU 24 -0.967 3.002 0.101 181 HA LEU 24 HA LEU 24 1.338 1.585 -0.715 182 HB2 LEU 24 HB2 LEU 24 -0.996 2.778 -2.123 183 HB3 LEU 24 HB1 LEU 24 0.412 2.345 -3.078 184 HG LEU 24 HG LEU 24 -1.447 0.616 -2.928 185 HD11 LEU 24 HD11 LEU 24 0.804 0.086 -3.718 186 HD12 LEU 24 HD12 LEU 24 0.119 -1.251 -2.792 187 HD13 LEU 24 HD13 LEU 24 1.324 -0.194 -2.057 188 HD21 LEU 24 HD21 LEU 24 -0.291 0.249 -0.169 189 HD22 LEU 24 HD22 LEU 24 -1.467 -0.807 -0.954 190 HD23 LEU 24 HD23 LEU 24 -1.906 0.851 -0.541 191 H ALA 25 HN ALA 25 0.495 4.979 -0.750 192 HA ALA 25 HA ALA 25 2.658 5.875 -2.329 193 HB1 ALA 25 HB1 ALA 25 1.234 7.311 -0.088 194 HB2 ALA 25 HB2 ALA 25 0.740 7.295 -1.780 195 HB3 ALA 25 HB3 ALA 25 2.260 8.059 -1.313 196 H LYS 26 HN LYS 26 2.340 5.029 1.054 197 HA LYS 26 HA LYS 26 4.941 5.854 1.841 198 HB2 LYS 26 HB2 LYS 26 3.034 3.819 3.004 199 HB3 LYS 26 HB1 LYS 26 4.566 4.245 3.744 200 HG2 LYS 26 HG2 LYS 26 3.845 6.409 4.265 201 HG3 LYS 26 HG1 LYS 26 2.483 6.313 3.146 202 HD2 LYS 26 HD2 LYS 26 1.831 6.101 5.541 203 HD3 LYS 26 HD1 LYS 26 1.362 4.722 4.553 204 HE2 LYS 26 HE2 LYS 26 3.533 3.636 5.336 205 HE3 LYS 26 HE1 LYS 26 3.596 4.917 6.545 206 HZ1 LYS 26 HZ1 LYS 26 2.553 2.909 7.403 207 HZ2 LYS 26 HZ2 LYS 26 1.365 2.984 6.195 208 HZ3 LYS 26 HZ3 LYS 26 1.452 4.195 7.376 209 HA 4PH 27 HA 4PH 27 5.855 1.213 1.195 210 HB2 4PH 27 HB1 4PH 27 3.351 0.798 -0.438 211 HB3 4PH 27 HB2 4PH 27 3.757 0.076 1.111 212 HD2 4PH 27 HD2 4PH 27 3.572 -0.484 -2.316 213 HD1 4PH 27 HD1 4PH 27 5.980 -1.394 1.071 214 HE2 4PH 27 HE2 4PH 27 4.488 -2.428 -3.499 215 HE1 4PH 27 HE1 4PH 27 6.897 -3.351 -0.105 216 H33 4PH 27 H33 4PH 27 6.543 -4.867 -1.845 217 H33A 4PH 27 H33A 4PH 27 5.567 -4.470 -3.261 218 H33B 4PH 27 H33B 4PH 27 7.182 -3.781 -3.071 219 H 4PH 27 HN 4PH 27 3.529 2.750 0.899 220 H GLN 28 HN GLN 28 4.468 2.714 -1.748 221 HA GLN 28 HA GLN 28 6.420 1.638 -3.476 222 HB2 GLN 28 HB2 GLN 28 4.588 4.013 -3.770 223 HB3 GLN 28 HB1 GLN 28 5.693 3.505 -5.042 224 HG2 GLN 28 HG2 GLN 28 4.593 1.268 -5.013 225 HG3 GLN 28 HG1 GLN 28 3.418 1.913 -3.868 226 HE21 GLN 28 HE21 GLN 28 1.909 3.424 -4.575 227 HE22 GLN 28 HE22 GLN 28 1.586 3.681 -6.250 228 H LYS 29 HN LYS 29 6.249 4.775 -1.834 229 HA LYS 29 HA LYS 29 8.571 5.864 -3.000 230 HB2 LYS 29 HB2 LYS 29 6.946 7.264 -1.842 231 HB3 LYS 29 HB1 LYS 29 7.283 6.445 -0.325 232 HG2 LYS 29 HG2 LYS 29 9.592 7.298 -0.407 233 HG3 LYS 29 HG1 LYS 29 9.191 8.173 -1.885 234 HD2 LYS 29 HD2 LYS 29 7.521 9.470 -0.696 235 HD3 LYS 29 HD1 LYS 29 7.831 8.555 0.781 236 HE2 LYS 29 HE2 LYS 29 9.803 10.323 -0.665 237 HE3 LYS 29 HE1 LYS 29 8.954 10.723 0.828 238 HZ1 LYS 29 HZ1 LYS 29 11.181 9.961 1.298 239 HZ2 LYS 29 HZ2 LYS 29 10.912 8.517 0.468 240 HZ3 LYS 29 HZ3 LYS 29 10.070 8.838 1.895 241 H ASP 30 HN ASP 30 8.050 3.988 -0.055 242 HA ASP 30 HA ASP 30 10.773 4.204 0.804 243 HB2 ASP 30 HB2 ASP 30 8.977 3.869 2.435 244 HB3 ASP 30 HB1 ASP 30 8.589 2.310 1.713 245 H LEU 31 HN LEU 31 8.878 1.758 -0.900 246 HA LEU 31 HA LEU 31 10.781 -0.294 -0.927 247 HB2 LEU 31 HB2 LEU 31 8.280 -0.224 -1.697 248 HB3 LEU 31 HB1 LEU 31 8.952 0.236 -3.246 249 HG LEU 31 HG LEU 31 8.407 -2.171 -3.074 250 HD11 LEU 31 HD11 LEU 31 10.507 -3.028 -3.979 251 HD12 LEU 31 HD12 LEU 31 11.334 -1.571 -3.427 252 HD13 LEU 31 HD13 LEU 31 10.086 -1.460 -4.668 253 HD21 LEU 31 HD21 LEU 31 10.682 -2.299 -1.114 254 HD22 LEU 31 HD22 LEU 31 9.688 -3.637 -1.691 255 HD23 LEU 31 HD23 LEU 31 8.975 -2.381 -0.677 256 H ALA 32 HN ALA 32 10.233 2.421 -3.113 257 HA ALA 32 HA ALA 32 12.157 1.764 -5.041 258 HB1 ALA 32 HB1 ALA 32 11.161 4.488 -4.226 259 HB2 ALA 32 HB2 ALA 32 10.397 3.417 -5.401 260 HB3 ALA 32 HB3 ALA 32 11.992 4.095 -5.732 261 H ASP 33 HN ASP 33 12.393 3.416 -1.965 262 HA ASP 33 HA ASP 33 15.122 4.237 -2.351 263 HB2 ASP 33 HB2 ASP 33 13.618 5.499 -0.861 264 HB3 ASP 33 HB1 ASP 33 13.483 4.096 0.192 265 HA 4PH 34 HA 4PH 34 15.676 0.441 0.519 266 HB2 4PH 34 HB1 4PH 34 13.147 -0.890 -0.470 267 HB3 4PH 34 HB2 4PH 34 13.337 -0.105 1.092 268 HD2 4PH 34 HD2 4PH 34 15.034 -1.046 2.707 269 HD1 4PH 34 HD1 4PH 34 13.713 -3.149 -0.750 270 HE2 4PH 34 HE2 4PH 34 15.812 -3.157 3.700 271 HE1 4PH 34 HE1 4PH 34 14.486 -5.263 0.236 272 H33 4PH 34 H33 4PH 34 15.567 -5.476 3.661 273 H33A 4PH 34 H33A 4PH 34 15.027 -6.348 2.225 274 H33B 4PH 34 H33B 4PH 34 16.668 -5.696 2.305 275 H 4PH 34 HN 4PH 34 13.450 1.593 -0.757 276 HN1 NH2 35 HN1 NH2 35 14.102 -0.329 -2.559 277 HN2 NH2 35 HN2 NH2 35 15.454 -1.160 -3.249 Start of MODEL 14 1 H1 ACE 0 HA1 ACE 0 14.063 -3.884 3.476 2 H2 ACE 0 HA2 ACE 0 15.086 -5.034 4.332 3 H3 ACE 0 HA3 ACE 0 14.670 -3.514 5.119 4 HA PRO 1 HA PRO 1 12.843 -5.890 2.439 5 HB2 PRO 1 HB2 PRO 1 10.996 -7.944 2.540 6 HB3 PRO 1 HB1 PRO 1 12.755 -8.192 2.482 7 HG2 PRO 1 HG2 PRO 1 10.913 -8.261 4.818 8 HG3 PRO 1 HG1 PRO 1 12.300 -9.305 4.433 9 HD2 PRO 1 HD2 PRO 1 12.481 -7.319 6.246 10 HD3 PRO 1 HD1 PRO 1 13.849 -7.763 5.201 11 HA PRO 2 HA PRO 2 9.264 -3.243 2.759 12 HB2 PRO 2 HB2 PRO 2 9.073 -2.635 0.095 13 HB3 PRO 2 HB1 PRO 2 10.281 -1.900 1.173 14 HG2 PRO 2 HG2 PRO 2 10.596 -4.126 -0.773 15 HG3 PRO 2 HG1 PRO 2 11.692 -2.783 -0.400 16 HD2 PRO 2 HD2 PRO 2 12.052 -5.294 0.573 17 HD3 PRO 2 HD1 PRO 2 12.577 -3.837 1.439 18 H THR 3 HN THR 3 7.411 -4.325 3.192 19 HA THR 3 HA THR 3 6.450 -6.292 1.269 20 HB THR 3 HB THR 3 4.679 -6.654 3.126 21 HG1 THR 3 HG1 THR 3 6.660 -5.682 4.862 22 HG21 THR 3 HG21 THR 3 7.580 -7.363 3.557 23 HG22 THR 3 HG22 THR 3 6.416 -8.265 2.588 24 HG23 THR 3 HG23 THR 3 6.209 -8.150 4.336 25 H LYS 4 HN LYS 4 4.814 -5.957 -0.047 26 HA LYS 4 HA LYS 4 3.591 -3.378 -0.210 27 HB2 LYS 4 HB2 LYS 4 2.418 -4.233 -2.149 28 HB3 LYS 4 HB1 LYS 4 4.084 -4.791 -2.215 29 HG2 LYS 4 HG2 LYS 4 3.346 -6.963 -1.306 30 HG3 LYS 4 HG1 LYS 4 1.679 -6.388 -1.377 31 HD2 LYS 4 HD2 LYS 4 1.848 -6.123 -3.784 32 HD3 LYS 4 HD1 LYS 4 3.548 -6.596 -3.738 33 HE2 LYS 4 HE2 LYS 4 2.894 -8.800 -2.877 34 HE3 LYS 4 HE1 LYS 4 1.198 -8.324 -2.973 35 HZ1 LYS 4 HZ1 LYS 4 1.427 -8.084 -5.352 36 HZ2 LYS 4 HZ2 LYS 4 1.891 -9.640 -4.885 37 HZ3 LYS 4 HZ3 LYS 4 3.065 -8.492 -5.275 38 HA PRO 5 HA PRO 5 0.056 -4.057 2.373 39 HB2 PRO 5 HB2 PRO 5 -1.743 -2.412 1.160 40 HB3 PRO 5 HB1 PRO 5 -0.400 -1.804 2.140 41 HG2 PRO 5 HG2 PRO 5 -0.606 -2.027 -0.825 42 HG3 PRO 5 HG1 PRO 5 0.013 -0.690 0.168 43 HD2 PRO 5 HD2 PRO 5 1.657 -2.442 -1.039 44 HD3 PRO 5 HD1 PRO 5 2.041 -1.725 0.544 45 H THR 6 HN THR 6 -2.112 -4.924 2.340 46 HA THR 6 HA THR 6 -2.373 -7.009 0.429 47 HB THR 6 HB THR 6 -3.089 -7.345 2.745 48 HG1 THR 6 HG1 THR 6 -4.145 -8.437 0.874 49 HG21 THR 6 HG21 THR 6 -5.282 -5.367 2.110 50 HG22 THR 6 HG22 THR 6 -3.952 -5.121 3.242 51 HG23 THR 6 HG23 THR 6 -5.175 -6.347 3.574 52 H LYS 7 HN LYS 7 -3.614 -7.194 -1.311 53 HA LYS 7 HA LYS 7 -4.735 -4.919 -2.567 54 HB2 LYS 7 HB2 LYS 7 -5.137 -7.856 -3.172 55 HB3 LYS 7 HB1 LYS 7 -5.564 -6.531 -4.241 56 HG2 LYS 7 HG2 LYS 7 -2.769 -7.172 -3.323 57 HG3 LYS 7 HG1 LYS 7 -3.466 -7.643 -4.872 58 HD2 LYS 7 HD2 LYS 7 -3.872 -5.209 -5.321 59 HD3 LYS 7 HD1 LYS 7 -2.938 -4.856 -3.864 60 HE2 LYS 7 HE2 LYS 7 -1.513 -4.659 -5.799 61 HE3 LYS 7 HE1 LYS 7 -1.017 -6.053 -4.840 62 HZ1 LYS 7 HZ1 LYS 7 -2.749 -6.209 -7.246 63 HZ2 LYS 7 HZ2 LYS 7 -2.096 -7.509 -6.383 64 HZ3 LYS 7 HZ3 LYS 7 -1.079 -6.477 -7.254 65 HA PRO 8 HA PRO 8 -8.626 -5.093 -0.286 66 HB2 PRO 8 HB2 PRO 8 -9.369 -2.868 -2.074 67 HB3 PRO 8 HB1 PRO 8 -9.271 -2.904 -0.301 68 HG2 PRO 8 HG2 PRO 8 -7.505 -1.555 -1.775 69 HG3 PRO 8 HG1 PRO 8 -7.035 -2.384 -0.275 70 HD2 PRO 8 HD2 PRO 8 -6.636 -3.257 -3.116 71 HD3 PRO 8 HD1 PRO 8 -5.522 -3.365 -1.732 72 H GLY 9 HN GLY 9 -9.954 -6.685 -0.835 73 HA2 GLY 9 HA2 GLY 9 -10.962 -6.823 -3.594 74 HA3 GLY 9 HA1 GLY 9 -11.020 -8.130 -2.419 75 H ASP 10 HN ASP 10 -12.353 -7.657 -0.452 76 HA ASP 10 HA ASP 10 -14.911 -6.526 -1.300 77 HB2 ASP 10 HB2 ASP 10 -14.982 -8.750 -0.312 78 HB3 ASP 10 HB1 ASP 10 -14.159 -8.167 1.131 79 H ASN 11 HN ASN 11 -12.235 -5.880 0.755 80 HA ASN 11 HA ASN 11 -13.599 -3.831 2.279 81 HB2 ASN 11 HB2 ASN 11 -11.402 -3.431 3.321 82 HB3 ASN 11 HB1 ASN 11 -11.854 -5.128 3.393 83 HD21 ASN 11 HD21 ASN 11 -9.223 -3.846 3.549 84 HD22 ASN 11 HD22 ASN 11 -8.275 -4.571 2.302 85 H ALA 12 HN ALA 12 -12.957 -3.870 -0.768 86 HA ALA 12 HA ALA 12 -11.250 -1.606 -1.177 87 HB1 ALA 12 HB1 ALA 12 -11.350 -3.462 -2.768 88 HB2 ALA 12 HB2 ALA 12 -11.743 -1.919 -3.531 89 HB3 ALA 12 HB3 ALA 12 -13.030 -3.055 -3.123 90 H THR 13 HN THR 13 -13.883 -1.352 0.326 91 HA THR 13 HA THR 13 -15.660 0.273 -1.083 92 HB THR 13 HB THR 13 -16.056 1.289 1.276 93 HG1 THR 13 HG1 THR 13 -13.854 0.211 1.847 94 HG21 THR 13 HG21 THR 13 -16.438 -1.660 0.755 95 HG22 THR 13 HG22 THR 13 -17.514 -0.368 0.228 96 HG23 THR 13 HG23 THR 13 -17.318 -0.704 1.947 97 HA PRO 14 HA PRO 14 -13.714 3.890 -2.456 98 HB2 PRO 14 HB2 PRO 14 -15.816 5.260 -0.805 99 HB3 PRO 14 HB1 PRO 14 -15.295 5.605 -2.464 100 HG2 PRO 14 HG2 PRO 14 -17.516 4.233 -1.974 101 HG3 PRO 14 HG1 PRO 14 -16.467 3.857 -3.360 102 HD2 PRO 14 HD2 PRO 14 -16.925 2.305 -0.899 103 HD3 PRO 14 HD1 PRO 14 -16.273 1.775 -2.459 104 H GLU 15 HN GLU 15 -14.719 4.225 0.968 105 HA GLU 15 HA GLU 15 -12.896 6.318 1.506 106 HB2 GLU 15 HB2 GLU 15 -14.328 4.421 3.361 107 HB3 GLU 15 HB1 GLU 15 -13.403 5.813 3.906 108 HG2 GLU 15 HG2 GLU 15 -14.899 7.303 2.739 109 HG3 GLU 15 HG1 GLU 15 -15.777 5.933 2.068 110 H LYS 16 HN LYS 16 -12.731 2.835 2.088 111 HA LYS 16 HA LYS 16 -10.142 2.971 3.308 112 HB2 LYS 16 HB2 LYS 16 -11.686 1.172 3.903 113 HB3 LYS 16 HB1 LYS 16 -11.706 0.608 2.234 114 HG2 LYS 16 HG2 LYS 16 -10.295 -0.826 3.542 115 HG3 LYS 16 HG1 LYS 16 -9.298 0.096 2.418 116 HD2 LYS 16 HD2 LYS 16 -8.715 1.654 4.224 117 HD3 LYS 16 HD1 LYS 16 -9.699 0.711 5.346 118 HE2 LYS 16 HE2 LYS 16 -8.261 -1.256 4.865 119 HE3 LYS 16 HE1 LYS 16 -7.236 -0.219 3.874 120 HZ1 LYS 16 HZ1 LYS 16 -6.737 1.110 5.814 121 HZ2 LYS 16 HZ2 LYS 16 -6.367 -0.510 6.121 122 HZ3 LYS 16 HZ3 LYS 16 -7.768 0.170 6.770 123 H LEU 17 HN LEU 17 -11.420 2.461 0.104 124 HA LEU 17 HA LEU 17 -9.089 1.423 -1.102 125 HB2 LEU 17 HB2 LEU 17 -11.396 1.329 -2.045 126 HB3 LEU 17 HB1 LEU 17 -11.283 3.046 -2.379 127 HG LEU 17 HG LEU 17 -9.460 2.639 -3.957 128 HD11 LEU 17 HD11 LEU 17 -8.442 0.698 -2.936 129 HD12 LEU 17 HD12 LEU 17 -8.911 0.316 -4.592 130 HD13 LEU 17 HD13 LEU 17 -9.888 -0.259 -3.241 131 HD21 LEU 17 HD21 LEU 17 -10.770 1.475 -5.660 132 HD22 LEU 17 HD22 LEU 17 -11.767 2.611 -4.748 133 HD23 LEU 17 HD23 LEU 17 -11.865 0.882 -4.409 134 H ALA 18 HN ALA 18 -10.292 4.676 -0.575 135 HA ALA 18 HA ALA 18 -8.244 6.024 -1.997 136 HB1 ALA 18 HB1 ALA 18 -10.385 7.071 -1.456 137 HB2 ALA 18 HB2 ALA 18 -9.034 8.019 -0.836 138 HB3 ALA 18 HB3 ALA 18 -9.982 7.010 0.258 139 H LYS 19 HN LYS 19 -8.704 5.171 1.405 140 HA LYS 19 HA LYS 19 -6.327 6.277 2.402 141 HB2 LYS 19 HB2 LYS 19 -8.201 5.487 3.821 142 HB3 LYS 19 HB1 LYS 19 -7.808 3.829 3.391 143 HG2 LYS 19 HG2 LYS 19 -6.928 4.316 5.571 144 HG3 LYS 19 HG1 LYS 19 -5.593 4.109 4.437 145 HD2 LYS 19 HD2 LYS 19 -5.105 5.991 5.834 146 HD3 LYS 19 HD1 LYS 19 -5.482 6.590 4.220 147 HE2 LYS 19 HE2 LYS 19 -7.821 7.005 5.024 148 HE3 LYS 19 HE1 LYS 19 -7.266 6.608 6.648 149 HZ1 LYS 19 HZ1 LYS 19 -5.689 8.431 6.517 150 HZ2 LYS 19 HZ2 LYS 19 -7.262 8.991 6.263 151 HZ3 LYS 19 HZ3 LYS 19 -6.212 8.805 4.953 152 HA 4PH 20 HA 4PH 20 -4.620 1.876 1.345 153 HB2 4PH 20 HB1 4PH 20 -6.615 1.656 -0.914 154 HB3 4PH 20 HB2 4PH 20 -6.569 0.679 0.545 155 HD2 4PH 20 HD2 4PH 20 -4.348 -0.663 0.915 156 HD1 4PH 20 HD1 4PH 20 -5.695 0.823 -2.832 157 HE2 4PH 20 HE2 4PH 20 -2.951 -2.319 -0.241 158 HE1 4PH 20 HE1 4PH 20 -4.294 -0.829 -3.998 159 H33 4PH 20 H33 4PH 20 -1.761 -2.176 -3.016 160 H33A 4PH 20 H33A 4PH 20 -2.648 -3.490 -2.232 161 H33B 4PH 20 H33B 4PH 20 -3.192 -2.849 -3.788 162 H 4PH 20 HN 4PH 20 -7.059 3.169 0.945 163 H GLN 21 HN GLN 21 -5.686 3.928 -1.376 164 HA GLN 21 HA GLN 21 -3.326 3.790 -2.875 165 HB2 GLN 21 HB2 GLN 21 -5.373 6.000 -2.649 166 HB3 GLN 21 HB1 GLN 21 -4.079 5.987 -3.840 167 HG2 GLN 21 HG2 GLN 21 -6.171 3.845 -3.578 168 HG3 GLN 21 HG1 GLN 21 -6.258 5.198 -4.706 169 HE21 GLN 21 HE21 GLN 21 -4.620 2.219 -3.923 170 HE22 GLN 21 HE22 GLN 21 -3.853 2.015 -5.453 171 H ALA 22 HN ALA 22 -4.158 5.711 -0.082 172 HA ALA 22 HA ALA 22 -1.849 7.401 -0.210 173 HB1 ALA 22 HB1 ALA 22 -2.528 8.126 2.012 174 HB2 ALA 22 HB2 ALA 22 -3.694 6.804 2.094 175 HB3 ALA 22 HB3 ALA 22 -3.909 8.094 0.913 176 H ASP 23 HN ASP 23 -2.684 4.352 1.270 177 HA ASP 23 HA ASP 23 -0.395 4.163 2.950 178 HB2 ASP 23 HB2 ASP 23 -2.412 2.849 3.410 179 HB3 ASP 23 HB1 ASP 23 -2.200 1.967 1.899 180 H LEU 24 HN LEU 24 -1.057 3.294 -0.379 181 HA LEU 24 HA LEU 24 1.221 1.779 -0.948 182 HB2 LEU 24 HB2 LEU 24 -0.553 3.550 -2.568 183 HB3 LEU 24 HB1 LEU 24 0.975 3.049 -3.268 184 HG LEU 24 HG LEU 24 -1.002 1.655 -3.920 185 HD11 LEU 24 HD11 LEU 24 0.153 -0.500 -3.617 186 HD12 LEU 24 HD12 LEU 24 1.259 0.276 -2.485 187 HD13 LEU 24 HD13 LEU 24 1.230 0.781 -4.174 188 HD21 LEU 24 HD21 LEU 24 -0.838 0.725 -1.064 189 HD22 LEU 24 HD22 LEU 24 -1.831 0.010 -2.334 190 HD23 LEU 24 HD23 LEU 24 -2.156 1.652 -1.777 191 H ALA 25 HN ALA 25 0.861 5.177 -0.356 192 HA ALA 25 HA ALA 25 3.207 6.126 -1.559 193 HB1 ALA 25 HB1 ALA 25 3.007 8.034 -0.057 194 HB2 ALA 25 HB2 ALA 25 1.841 7.148 0.925 195 HB3 ALA 25 HB3 ALA 25 1.440 7.595 -0.732 196 H LYS 26 HN LYS 26 2.659 4.525 1.525 197 HA LYS 26 HA LYS 26 5.232 4.979 2.620 198 HB2 LYS 26 HB2 LYS 26 3.399 2.616 3.076 199 HB3 LYS 26 HB1 LYS 26 4.749 3.080 4.088 200 HG2 LYS 26 HG2 LYS 26 3.539 5.211 4.581 201 HG3 LYS 26 HG1 LYS 26 2.152 4.543 3.715 202 HD2 LYS 26 HD2 LYS 26 2.282 2.560 5.260 203 HD3 LYS 26 HD1 LYS 26 3.467 3.461 6.202 204 HE2 LYS 26 HE2 LYS 26 1.356 3.758 7.252 205 HE3 LYS 26 HE1 LYS 26 1.759 5.275 6.448 206 HZ1 LYS 26 HZ1 LYS 26 0.245 4.804 4.715 207 HZ2 LYS 26 HZ2 LYS 26 -0.582 4.494 6.155 208 HZ3 LYS 26 HZ3 LYS 26 0.014 3.206 5.227 209 HA 4PH 27 HA 4PH 27 6.087 0.709 0.757 210 HB2 4PH 27 HB1 4PH 27 3.551 0.738 -0.875 211 HB3 4PH 27 HB2 4PH 27 3.947 -0.304 0.480 212 HD2 4PH 27 HD2 4PH 27 3.544 -0.241 -2.918 213 HD1 4PH 27 HD1 4PH 27 6.238 -1.716 0.030 214 HE2 4PH 27 HE2 4PH 27 4.310 -1.967 -4.489 215 HE1 4PH 27 HE1 4PH 27 7.005 -3.448 -1.538 216 H33 4PH 27 H33 4PH 27 5.332 -4.050 -4.657 217 H33A 4PH 27 H33A 4PH 27 6.978 -3.422 -4.554 218 H33B 4PH 27 H33B 4PH 27 6.429 -4.665 -3.424 219 H 4PH 27 HN 4PH 27 3.811 2.405 0.706 220 H GLN 28 HN GLN 28 4.735 2.888 -1.712 221 HA GLN 28 HA GLN 28 6.543 2.174 -3.747 222 HB2 GLN 28 HB2 GLN 28 4.968 4.721 -3.334 223 HB3 GLN 28 HB1 GLN 28 5.855 4.338 -4.804 224 HG2 GLN 28 HG2 GLN 28 4.435 2.412 -5.201 225 HG3 GLN 28 HG1 GLN 28 3.595 2.686 -3.676 226 HE21 GLN 28 HE21 GLN 28 2.520 2.583 -6.369 227 HE22 GLN 28 HE22 GLN 28 1.748 4.102 -6.644 228 H LYS 29 HN LYS 29 6.697 4.649 -1.244 229 HA LYS 29 HA LYS 29 9.058 5.892 -2.223 230 HB2 LYS 29 HB2 LYS 29 7.522 7.041 -0.696 231 HB3 LYS 29 HB1 LYS 29 7.882 5.871 0.565 232 HG2 LYS 29 HG2 LYS 29 10.216 6.631 0.580 233 HG3 LYS 29 HG1 LYS 29 9.819 7.829 -0.651 234 HD2 LYS 29 HD2 LYS 29 8.198 8.851 0.885 235 HD3 LYS 29 HD1 LYS 29 8.631 7.664 2.117 236 HE2 LYS 29 HE2 LYS 29 9.778 9.771 2.514 237 HE3 LYS 29 HE1 LYS 29 10.931 8.499 2.110 238 HZ1 LYS 29 HZ1 LYS 29 9.911 10.547 0.216 239 HZ2 LYS 29 HZ2 LYS 29 11.059 9.353 -0.132 240 HZ3 LYS 29 HZ3 LYS 29 11.423 10.579 0.968 241 H ASP 30 HN ASP 30 8.428 3.424 0.237 242 HA ASP 30 HA ASP 30 11.151 3.207 1.045 243 HB2 ASP 30 HB2 ASP 30 9.319 2.572 2.545 244 HB3 ASP 30 HB1 ASP 30 8.845 1.283 1.444 245 H LEU 31 HN LEU 31 9.151 1.505 -1.303 246 HA LEU 31 HA LEU 31 10.953 -0.571 -1.930 247 HB2 LEU 31 HB2 LEU 31 8.449 -0.165 -2.605 248 HB3 LEU 31 HB1 LEU 31 9.142 0.686 -3.968 249 HG LEU 31 HG LEU 31 8.479 -1.642 -4.487 250 HD11 LEU 31 HD11 LEU 31 10.517 -2.306 -5.636 251 HD12 LEU 31 HD12 LEU 31 11.443 -1.154 -4.675 252 HD13 LEU 31 HD13 LEU 31 10.226 -0.575 -5.811 253 HD21 LEU 31 HD21 LEU 31 10.737 -2.449 -2.675 254 HD22 LEU 31 HD22 LEU 31 9.661 -3.506 -3.589 255 HD23 LEU 31 HD23 LEU 31 9.028 -2.549 -2.248 256 H ALA 32 HN ALA 32 10.543 2.696 -3.182 257 HA ALA 32 HA ALA 32 12.376 2.581 -5.289 258 HB1 ALA 32 HB1 ALA 32 11.620 4.959 -3.599 259 HB2 ALA 32 HB2 ALA 32 10.741 4.379 -5.013 260 HB3 ALA 32 HB3 ALA 32 12.377 5.013 -5.190 261 H ASP 33 HN ASP 33 12.801 3.658 -1.937 262 HA ASP 33 HA ASP 33 15.550 4.262 -2.158 263 HB2 ASP 33 HB2 ASP 33 14.329 5.208 -0.334 264 HB3 ASP 33 HB1 ASP 33 13.814 3.622 0.231 265 HA 4PH 34 HA 4PH 34 16.065 -0.133 -0.335 266 HB2 4PH 34 HB1 4PH 34 13.518 -1.193 -1.568 267 HB3 4PH 34 HB2 4PH 34 13.684 -0.706 0.113 268 HD2 4PH 34 HD2 4PH 34 15.497 -1.900 1.487 269 HD1 4PH 34 HD1 4PH 34 13.927 -3.403 -2.171 270 HE2 4PH 34 HE2 4PH 34 16.220 -4.165 2.112 271 HE1 4PH 34 HE1 4PH 34 14.651 -5.671 -1.555 272 H33 4PH 34 H33 4PH 34 16.871 -6.523 0.337 273 H33A 4PH 34 H33A 4PH 34 15.823 -6.441 1.755 274 H33B 4PH 34 H33B 4PH 34 15.197 -7.053 0.218 275 H 4PH 34 HN 4PH 34 13.839 1.324 -1.254 276 HN1 NH2 35 HN1 NH2 35 14.550 0.123 -3.502 277 HN2 NH2 35 HN2 NH2 35 15.817 -0.660 -4.381 Start of MODEL 15 1 H1 ACE 0 HA1 ACE 0 14.110 -3.162 4.874 2 H2 ACE 0 HA2 ACE 0 13.859 -1.958 6.135 3 H3 ACE 0 HA3 ACE 0 12.805 -1.946 4.723 4 HA PRO 1 HA PRO 1 12.463 -4.743 3.548 5 HB2 PRO 1 HB2 PRO 1 10.993 -7.110 4.599 6 HB3 PRO 1 HB1 PRO 1 12.280 -7.034 3.378 7 HG2 PRO 1 HG2 PRO 1 12.752 -7.984 5.808 8 HG3 PRO 1 HG1 PRO 1 13.961 -7.020 4.932 9 HD2 PRO 1 HD2 PRO 1 12.187 -6.215 7.195 10 HD3 PRO 1 HD1 PRO 1 13.860 -5.734 6.839 11 HA PRO 2 HA PRO 2 8.353 -2.918 3.899 12 HB2 PRO 2 HB2 PRO 2 8.182 -2.115 1.288 13 HB3 PRO 2 HB1 PRO 2 9.073 -1.207 2.526 14 HG2 PRO 2 HG2 PRO 2 10.093 -3.021 0.414 15 HG3 PRO 2 HG1 PRO 2 10.784 -1.519 1.058 16 HD2 PRO 2 HD2 PRO 2 11.661 -4.015 1.758 17 HD3 PRO 2 HD1 PRO 2 11.817 -2.586 2.798 18 H THR 3 HN THR 3 7.068 -4.703 4.183 19 HA THR 3 HA THR 3 6.650 -6.676 2.180 20 HB THR 3 HB THR 3 4.609 -7.170 3.772 21 HG1 THR 3 HG1 THR 3 4.507 -5.895 5.448 22 HG21 THR 3 HG21 THR 3 6.106 -8.414 5.278 23 HG22 THR 3 HG22 THR 3 7.483 -7.516 4.638 24 HG23 THR 3 HG23 THR 3 6.572 -8.598 3.588 25 H LYS 4 HN LYS 4 5.381 -6.550 0.463 26 HA LYS 4 HA LYS 4 3.734 -4.264 0.013 27 HB2 LYS 4 HB2 LYS 4 3.274 -5.192 -2.156 28 HB3 LYS 4 HB1 LYS 4 4.973 -5.465 -1.801 29 HG2 LYS 4 HG2 LYS 4 4.467 -7.777 -1.194 30 HG3 LYS 4 HG1 LYS 4 2.767 -7.494 -1.585 31 HD2 LYS 4 HD2 LYS 4 3.427 -6.934 -3.897 32 HD3 LYS 4 HD1 LYS 4 5.103 -7.301 -3.488 33 HE2 LYS 4 HE2 LYS 4 4.067 -9.179 -4.626 34 HE3 LYS 4 HE1 LYS 4 4.465 -9.604 -2.964 35 HZ1 LYS 4 HZ1 LYS 4 2.255 -10.381 -3.649 36 HZ2 LYS 4 HZ2 LYS 4 1.769 -8.781 -3.896 37 HZ3 LYS 4 HZ3 LYS 4 2.176 -9.309 -2.344 38 HA PRO 5 HA PRO 5 0.003 -5.902 1.753 39 HB2 PRO 5 HB2 PRO 5 -1.647 -3.900 1.022 40 HB3 PRO 5 HB1 PRO 5 -0.403 -3.677 2.263 41 HG2 PRO 5 HG2 PRO 5 -0.408 -2.805 -0.572 42 HG3 PRO 5 HG1 PRO 5 0.233 -1.988 0.863 43 HD2 PRO 5 HD2 PRO 5 1.745 -3.413 -0.962 44 HD3 PRO 5 HD1 PRO 5 2.246 -3.032 0.699 45 H THR 6 HN THR 6 -2.174 -6.547 1.094 46 HA THR 6 HA THR 6 -2.187 -7.512 -1.654 47 HB THR 6 HB THR 6 -2.682 -9.088 0.208 48 HG1 THR 6 HG1 THR 6 -3.904 -10.137 -1.163 49 HG21 THR 6 HG21 THR 6 -3.917 -7.568 1.670 50 HG22 THR 6 HG22 THR 6 -4.879 -8.996 1.290 51 HG23 THR 6 HG23 THR 6 -5.211 -7.467 0.476 52 H LYS 7 HN LYS 7 -4.034 -7.315 -2.995 53 HA LYS 7 HA LYS 7 -5.197 -4.719 -3.032 54 HB2 LYS 7 HB2 LYS 7 -5.842 -7.198 -4.636 55 HB3 LYS 7 HB1 LYS 7 -6.500 -5.602 -4.963 56 HG2 LYS 7 HG2 LYS 7 -3.576 -6.321 -5.043 57 HG3 LYS 7 HG1 LYS 7 -4.634 -6.185 -6.448 58 HD2 LYS 7 HD2 LYS 7 -5.065 -3.817 -5.829 59 HD3 LYS 7 HD1 LYS 7 -3.891 -3.984 -4.522 60 HE2 LYS 7 HE2 LYS 7 -2.158 -4.539 -6.174 61 HE3 LYS 7 HE1 LYS 7 -3.335 -4.321 -7.468 62 HZ1 LYS 7 HZ1 LYS 7 -2.022 -2.346 -7.235 63 HZ2 LYS 7 HZ2 LYS 7 -2.367 -2.238 -5.586 64 HZ3 LYS 7 HZ3 LYS 7 -3.597 -2.000 -6.723 65 HA PRO 8 HA PRO 8 -8.570 -5.599 -0.185 66 HB2 PRO 8 HB2 PRO 8 -9.622 -3.109 -1.440 67 HB3 PRO 8 HB1 PRO 8 -9.377 -3.492 0.278 68 HG2 PRO 8 HG2 PRO 8 -7.771 -1.807 -0.991 69 HG3 PRO 8 HG1 PRO 8 -7.141 -2.939 0.225 70 HD2 PRO 8 HD2 PRO 8 -6.973 -3.083 -2.757 71 HD3 PRO 8 HD1 PRO 8 -5.770 -3.544 -1.531 72 H GLY 9 HN GLY 9 -10.374 -6.769 -0.505 73 HA2 GLY 9 HA2 GLY 9 -11.385 -6.965 -3.258 74 HA3 GLY 9 HA1 GLY 9 -11.596 -8.178 -2.005 75 H ASP 10 HN ASP 10 -12.926 -7.461 -0.105 76 HA ASP 10 HA ASP 10 -15.298 -6.063 -1.091 77 HB2 ASP 10 HB2 ASP 10 -14.821 -7.733 1.383 78 HB3 ASP 10 HB1 ASP 10 -16.320 -6.866 1.073 79 H ASN 11 HN ASN 11 -12.650 -5.701 1.062 80 HA ASN 11 HA ASN 11 -13.770 -3.410 2.422 81 HB2 ASN 11 HB2 ASN 11 -11.596 -3.277 3.561 82 HB3 ASN 11 HB1 ASN 11 -12.272 -4.898 3.660 83 HD21 ASN 11 HD21 ASN 11 -9.519 -4.040 3.952 84 HD22 ASN 11 HD22 ASN 11 -8.611 -4.886 2.753 85 H ALA 12 HN ALA 12 -12.969 -3.744 -0.580 86 HA ALA 12 HA ALA 12 -11.115 -1.614 -1.049 87 HB1 ALA 12 HB1 ALA 12 -11.575 -2.012 -3.398 88 HB2 ALA 12 HB2 ALA 12 -12.948 -3.035 -2.971 89 HB3 ALA 12 HB3 ALA 12 -11.309 -3.540 -2.558 90 H THR 13 HN THR 13 -13.626 -1.040 0.444 91 HA THR 13 HA THR 13 -15.432 0.455 -1.102 92 HB THR 13 HB THR 13 -15.960 1.616 1.065 93 HG1 THR 13 HG1 THR 13 -14.897 0.751 2.933 94 HG21 THR 13 HG21 THR 13 -16.898 -0.354 2.140 95 HG22 THR 13 HG22 THR 13 -15.831 -1.397 1.202 96 HG23 THR 13 HG23 THR 13 -17.087 -0.462 0.392 97 HA PRO 14 HA PRO 14 -13.312 4.061 -2.485 98 HB2 PRO 14 HB2 PRO 14 -15.560 5.542 -1.167 99 HB3 PRO 14 HB1 PRO 14 -14.909 5.717 -2.808 100 HG2 PRO 14 HG2 PRO 14 -17.191 4.433 -2.357 101 HG3 PRO 14 HG1 PRO 14 -16.052 3.912 -3.619 102 HD2 PRO 14 HD2 PRO 14 -16.681 2.639 -1.021 103 HD3 PRO 14 HD1 PRO 14 -16.047 1.917 -2.508 104 H GLU 15 HN GLU 15 -14.559 4.043 0.815 105 HA GLU 15 HA GLU 15 -13.035 6.197 1.812 106 HB2 GLU 15 HB2 GLU 15 -14.237 3.814 3.228 107 HB3 GLU 15 HB1 GLU 15 -13.540 5.203 4.047 108 HG2 GLU 15 HG2 GLU 15 -15.226 6.645 3.079 109 HG3 GLU 15 HG1 GLU 15 -15.891 5.287 2.176 110 H LYS 16 HN LYS 16 -12.513 2.673 2.070 111 HA LYS 16 HA LYS 16 -9.983 3.122 3.385 112 HB2 LYS 16 HB2 LYS 16 -11.494 1.304 4.119 113 HB3 LYS 16 HB1 LYS 16 -11.286 0.521 2.553 114 HG2 LYS 16 HG2 LYS 16 -8.947 0.174 2.985 115 HG3 LYS 16 HG1 LYS 16 -9.050 1.087 4.489 116 HD2 LYS 16 HD2 LYS 16 -10.639 -0.606 5.355 117 HD3 LYS 16 HD1 LYS 16 -10.409 -1.535 3.872 118 HE2 LYS 16 HE2 LYS 16 -9.019 -2.385 5.708 119 HE3 LYS 16 HE1 LYS 16 -8.046 -1.788 4.367 120 HZ1 LYS 16 HZ1 LYS 16 -7.563 0.193 5.571 121 HZ2 LYS 16 HZ2 LYS 16 -7.241 -1.112 6.594 122 HZ3 LYS 16 HZ3 LYS 16 -8.650 -0.205 6.803 123 H LEU 17 HN LEU 17 -11.153 2.375 0.218 124 HA LEU 17 HA LEU 17 -8.806 1.292 -0.894 125 HB2 LEU 17 HB2 LEU 17 -11.069 1.261 -1.936 126 HB3 LEU 17 HB1 LEU 17 -10.897 2.973 -2.267 127 HG LEU 17 HG LEU 17 -8.993 2.494 -3.746 128 HD11 LEU 17 HD11 LEU 17 -8.174 0.473 -2.669 129 HD12 LEU 17 HD12 LEU 17 -8.512 0.172 -4.371 130 HD13 LEU 17 HD13 LEU 17 -9.638 -0.387 -3.134 131 HD21 LEU 17 HD21 LEU 17 -10.280 1.451 -5.529 132 HD22 LEU 17 HD22 LEU 17 -11.268 2.604 -4.631 133 HD23 LEU 17 HD23 LEU 17 -11.457 0.873 -4.349 134 H ALA 18 HN ALA 18 -9.928 4.572 -0.412 135 HA ALA 18 HA ALA 18 -7.839 5.891 -1.781 136 HB1 ALA 18 HB1 ALA 18 -9.922 7.015 -1.236 137 HB2 ALA 18 HB2 ALA 18 -8.559 7.873 -0.514 138 HB3 ALA 18 HB3 ALA 18 -9.585 6.843 0.485 139 H LYS 19 HN LYS 19 -8.316 4.967 1.601 140 HA LYS 19 HA LYS 19 -5.892 5.968 2.604 141 HB2 LYS 19 HB2 LYS 19 -7.707 5.252 4.079 142 HB3 LYS 19 HB1 LYS 19 -7.521 3.591 3.532 143 HG2 LYS 19 HG2 LYS 19 -6.486 3.816 5.678 144 HG3 LYS 19 HG1 LYS 19 -5.229 3.584 4.459 145 HD2 LYS 19 HD2 LYS 19 -4.864 6.027 4.422 146 HD3 LYS 19 HD1 LYS 19 -6.060 6.202 5.705 147 HE2 LYS 19 HE2 LYS 19 -3.889 6.239 6.704 148 HE3 LYS 19 HE1 LYS 19 -4.657 4.709 7.121 149 HZ1 LYS 19 HZ1 LYS 19 -3.365 3.608 5.430 150 HZ2 LYS 19 HZ2 LYS 19 -2.327 4.451 6.464 151 HZ3 LYS 19 HZ3 LYS 19 -2.680 5.075 4.935 152 HA 4PH 20 HA 4PH 20 -4.345 1.563 1.467 153 HB2 4PH 20 HB1 4PH 20 -6.374 1.350 -0.764 154 HB3 4PH 20 HB2 4PH 20 -6.370 0.427 0.729 155 HD2 4PH 20 HD2 4PH 20 -5.459 0.422 -2.652 156 HD1 4PH 20 HD1 4PH 20 -4.238 -1.010 1.152 157 HE2 4PH 20 HE2 4PH 20 -4.131 -1.334 -3.747 158 HE1 4PH 20 HE1 4PH 20 -2.915 -2.774 0.074 159 H33 4PH 20 H33 4PH 20 -1.815 -3.363 -1.904 160 H33A 4PH 20 H33A 4PH 20 -3.257 -4.026 -2.663 161 H33B 4PH 20 H33B 4PH 20 -2.327 -2.763 -3.476 162 H 4PH 20 HN 4PH 20 -6.755 2.937 1.068 163 H GLN 21 HN GLN 21 -5.435 3.544 -1.306 164 HA GLN 21 HA GLN 21 -3.072 3.359 -2.791 165 HB2 GLN 21 HB2 GLN 21 -5.154 5.536 -2.657 166 HB3 GLN 21 HB1 GLN 21 -3.820 5.558 -3.802 167 HG2 GLN 21 HG2 GLN 21 -5.873 3.371 -3.594 168 HG3 GLN 21 HG1 GLN 21 -5.918 4.694 -4.759 169 HE21 GLN 21 HE21 GLN 21 -4.307 1.746 -3.829 170 HE22 GLN 21 HE22 GLN 21 -3.442 1.522 -5.304 171 H ALA 22 HN ALA 22 -3.965 5.517 -0.168 172 HA ALA 22 HA ALA 22 -1.704 7.211 -0.339 173 HB1 ALA 22 HB1 ALA 22 -3.731 7.871 0.812 174 HB2 ALA 22 HB2 ALA 22 -2.351 7.926 1.910 175 HB3 ALA 22 HB3 ALA 22 -3.495 6.585 1.994 176 H ASP 23 HN ASP 23 -2.406 4.266 1.462 177 HA ASP 23 HA ASP 23 0.049 4.169 2.891 178 HB2 ASP 23 HB2 ASP 23 -1.848 2.853 3.648 179 HB3 ASP 23 HB1 ASP 23 -1.889 1.966 2.128 180 H LEU 24 HN LEU 24 -0.995 2.956 -0.248 181 HA LEU 24 HA LEU 24 1.352 1.530 -0.857 182 HB2 LEU 24 HB2 LEU 24 -0.903 2.621 -2.452 183 HB3 LEU 24 HB1 LEU 24 0.559 2.161 -3.306 184 HG LEU 24 HG LEU 24 -1.282 0.412 -3.164 185 HD11 LEU 24 HD11 LEU 24 1.434 -0.322 -2.081 186 HD12 LEU 24 HD12 LEU 24 1.036 -0.100 -3.783 187 HD13 LEU 24 HD13 LEU 24 0.291 -1.412 -2.868 188 HD21 LEU 24 HD21 LEU 24 -1.874 0.762 -0.823 189 HD22 LEU 24 HD22 LEU 24 -0.271 0.215 -0.334 190 HD23 LEU 24 HD23 LEU 24 -1.381 -0.905 -1.124 191 H ALA 25 HN ALA 25 0.518 4.913 -1.121 192 HA ALA 25 HA ALA 25 2.698 5.759 -2.677 193 HB1 ALA 25 HB1 ALA 25 2.326 7.960 -1.684 194 HB2 ALA 25 HB2 ALA 25 1.289 7.236 -0.455 195 HB3 ALA 25 HB3 ALA 25 0.802 7.206 -2.149 196 H LYS 26 HN LYS 26 2.368 5.077 0.753 197 HA LYS 26 HA LYS 26 4.983 5.941 1.476 198 HB2 LYS 26 HB2 LYS 26 3.049 4.071 2.858 199 HB3 LYS 26 HB1 LYS 26 4.540 4.665 3.572 200 HG2 LYS 26 HG2 LYS 26 3.725 6.926 3.531 201 HG3 LYS 26 HG1 LYS 26 2.288 6.428 2.639 202 HD2 LYS 26 HD2 LYS 26 1.757 6.746 4.984 203 HD3 LYS 26 HD1 LYS 26 1.598 5.047 4.544 204 HE2 LYS 26 HE2 LYS 26 3.797 4.592 5.509 205 HE3 LYS 26 HE1 LYS 26 3.961 6.290 5.946 206 HZ1 LYS 26 HZ1 LYS 26 3.231 4.919 7.811 207 HZ2 LYS 26 HZ2 LYS 26 1.847 4.464 6.954 208 HZ3 LYS 26 HZ3 LYS 26 2.069 6.077 7.408 209 HA 4PH 27 HA 4PH 27 5.781 1.222 0.984 210 HB2 4PH 27 HB1 4PH 27 3.338 0.989 -0.756 211 HB3 4PH 27 HB2 4PH 27 3.724 0.092 0.703 212 HD2 4PH 27 HD2 4PH 27 3.706 0.040 -2.818 213 HD1 4PH 27 HD1 4PH 27 5.794 -1.484 0.561 214 HE2 4PH 27 HE2 4PH 27 4.623 -1.762 -4.206 215 HE1 4PH 27 HE1 4PH 27 6.718 -3.296 -0.828 216 H33 4PH 27 H33 4PH 27 6.441 -4.517 -2.787 217 H33A 4PH 27 H33A 4PH 27 5.573 -3.880 -4.187 218 H33B 4PH 27 H33B 4PH 27 7.200 -3.303 -3.808 219 H 4PH 27 HN 4PH 27 3.515 2.839 0.652 220 H GLN 28 HN GLN 28 4.607 3.000 -1.866 221 HA GLN 28 HA GLN 28 6.601 2.085 -3.634 222 HB2 GLN 28 HB2 GLN 28 4.955 4.619 -3.689 223 HB3 GLN 28 HB1 GLN 28 5.983 4.078 -5.011 224 HG2 GLN 28 HG2 GLN 28 3.604 2.589 -3.905 225 HG3 GLN 28 HG1 GLN 28 3.638 3.519 -5.398 226 HE21 GLN 28 HE21 GLN 28 3.031 0.715 -4.997 227 HE22 GLN 28 HE22 GLN 28 4.154 -0.172 -5.961 228 H LYS 29 HN LYS 29 6.541 4.651 -1.284 229 HA LYS 29 HA LYS 29 8.938 5.921 -2.186 230 HB2 LYS 29 HB2 LYS 29 7.225 7.113 -0.864 231 HB3 LYS 29 HB1 LYS 29 7.560 6.065 0.505 232 HG2 LYS 29 HG2 LYS 29 8.621 8.236 0.764 233 HG3 LYS 29 HG1 LYS 29 9.818 6.947 0.656 234 HD2 LYS 29 HD2 LYS 29 10.494 8.895 -0.652 235 HD3 LYS 29 HD1 LYS 29 10.211 7.500 -1.693 236 HE2 LYS 29 HE2 LYS 29 8.029 8.376 -2.305 237 HE3 LYS 29 HE1 LYS 29 8.245 9.739 -1.209 238 HZ1 LYS 29 HZ1 LYS 29 10.110 10.481 -2.543 239 HZ2 LYS 29 HZ2 LYS 29 8.725 10.339 -3.505 240 HZ3 LYS 29 HZ3 LYS 29 9.932 9.158 -3.582 241 H ASP 30 HN ASP 30 8.154 3.701 0.486 242 HA ASP 30 HA ASP 30 10.799 3.507 1.467 243 HB2 ASP 30 HB2 ASP 30 8.627 2.842 2.654 244 HB3 ASP 30 HB1 ASP 30 8.702 1.346 1.729 245 H LEU 31 HN LEU 31 8.989 1.685 -0.930 246 HA LEU 31 HA LEU 31 10.816 -0.405 -1.351 247 HB2 LEU 31 HB2 LEU 31 8.364 -0.017 -2.194 248 HB3 LEU 31 HB1 LEU 31 9.145 0.760 -3.552 249 HG LEU 31 HG LEU 31 8.477 -1.605 -3.953 250 HD11 LEU 31 HD11 LEU 31 10.192 -0.614 -5.330 251 HD12 LEU 31 HD12 LEU 31 10.591 -2.300 -4.993 252 HD13 LEU 31 HD13 LEU 31 11.420 -1.006 -4.127 253 HD21 LEU 31 HD21 LEU 31 8.981 -2.399 -1.672 254 HD22 LEU 31 HD22 LEU 31 10.704 -2.261 -2.041 255 HD23 LEU 31 HD23 LEU 31 9.699 -3.396 -2.939 256 H ALA 32 HN ALA 32 10.496 2.775 -2.838 257 HA ALA 32 HA ALA 32 12.493 2.493 -4.788 258 HB1 ALA 32 HB1 ALA 32 11.564 5.016 -3.432 259 HB2 ALA 32 HB2 ALA 32 10.769 4.247 -4.805 260 HB3 ALA 32 HB3 ALA 32 12.397 4.901 -4.983 261 H ASP 33 HN ASP 33 12.599 3.684 -1.469 262 HA ASP 33 HA ASP 33 15.362 4.417 -1.575 263 HB2 ASP 33 HB2 ASP 33 13.753 5.449 0.005 264 HB3 ASP 33 HB1 ASP 33 13.620 3.910 0.848 265 HA 4PH 34 HA 4PH 34 15.722 0.150 0.472 266 HB2 4PH 34 HB1 4PH 34 13.320 -0.976 -0.979 267 HB3 4PH 34 HB2 4PH 34 13.314 -0.422 0.687 268 HD2 4PH 34 HD2 4PH 34 15.143 -1.556 2.219 269 HD1 4PH 34 HD1 4PH 34 13.582 -3.226 -1.369 270 HE2 4PH 34 HE2 4PH 34 15.771 -3.806 2.994 271 HE1 4PH 34 HE1 4PH 34 14.204 -5.474 -0.604 272 H33 4PH 34 H33 4PH 34 15.309 -6.085 2.758 273 H33A 4PH 34 H33A 4PH 34 14.679 -6.773 1.258 274 H33B 4PH 34 H33B 4PH 34 16.372 -6.275 1.369 275 H 4PH 34 HN 4PH 34 13.628 1.511 -0.912 276 HN1 NH2 35 HN1 NH2 35 14.883 0.678 -2.824 277 HN2 NH2 35 HN2 NH2 35 16.117 -0.303 -3.533 Start of MODEL 16 1 H1 ACE 0 HA1 ACE 0 13.534 -1.716 3.912 2 H2 ACE 0 HA2 ACE 0 14.956 -1.960 4.921 3 H3 ACE 0 HA3 ACE 0 13.851 -0.643 5.308 4 HA PRO 1 HA PRO 1 12.753 -4.002 3.397 5 HB2 PRO 1 HB2 PRO 1 11.745 -6.381 4.874 6 HB3 PRO 1 HB1 PRO 1 12.749 -6.305 3.412 7 HG2 PRO 1 HG2 PRO 1 13.781 -7.022 5.747 8 HG3 PRO 1 HG1 PRO 1 14.699 -6.037 4.587 9 HD2 PRO 1 HD2 PRO 1 13.329 -5.193 7.107 10 HD3 PRO 1 HD1 PRO 1 14.857 -4.625 6.399 11 HA PRO 2 HA PRO 2 8.678 -2.462 4.538 12 HB2 PRO 2 HB2 PRO 2 7.942 -1.715 2.016 13 HB3 PRO 2 HB1 PRO 2 9.017 -0.734 3.032 14 HG2 PRO 2 HG2 PRO 2 9.679 -2.542 0.775 15 HG3 PRO 2 HG1 PRO 2 10.396 -0.986 1.236 16 HD2 PRO 2 HD2 PRO 2 11.544 -3.414 1.778 17 HD3 PRO 2 HD1 PRO 2 11.834 -1.946 2.732 18 H THR 3 HN THR 3 6.782 -3.518 4.664 19 HA THR 3 HA THR 3 6.421 -5.915 3.048 20 HB THR 3 HB THR 3 4.415 -6.198 4.673 21 HG1 THR 3 HG1 THR 3 4.207 -4.499 5.925 22 HG21 THR 3 HG21 THR 3 6.440 -7.572 4.731 23 HG22 THR 3 HG22 THR 3 5.862 -7.217 6.357 24 HG23 THR 3 HG23 THR 3 7.250 -6.346 5.706 25 H LYS 4 HN LYS 4 5.006 -6.032 1.442 26 HA LYS 4 HA LYS 4 3.565 -3.697 0.626 27 HB2 LYS 4 HB2 LYS 4 2.959 -4.935 -1.332 28 HB3 LYS 4 HB1 LYS 4 4.622 -5.361 -0.953 29 HG2 LYS 4 HG2 LYS 4 3.837 -7.430 0.098 30 HG3 LYS 4 HG1 LYS 4 2.180 -7.008 -0.341 31 HD2 LYS 4 HD2 LYS 4 2.803 -7.043 -2.708 32 HD3 LYS 4 HD1 LYS 4 4.462 -7.444 -2.268 33 HE2 LYS 4 HE2 LYS 4 3.629 -9.514 -1.193 34 HE3 LYS 4 HE1 LYS 4 2.009 -9.124 -1.766 35 HZ1 LYS 4 HZ1 LYS 4 2.811 -9.237 -4.031 36 HZ2 LYS 4 HZ2 LYS 4 3.129 -10.691 -3.224 37 HZ3 LYS 4 HZ3 LYS 4 4.378 -9.581 -3.492 38 HA PRO 5 HA PRO 5 -0.333 -4.790 2.469 39 HB2 PRO 5 HB2 PRO 5 -1.899 -3.011 1.243 40 HB3 PRO 5 HB1 PRO 5 -0.639 -2.478 2.366 41 HG2 PRO 5 HG2 PRO 5 -0.612 -2.482 -0.611 42 HG3 PRO 5 HG1 PRO 5 -0.032 -1.247 0.524 43 HD2 PRO 5 HD2 PRO 5 1.580 -3.110 -0.717 44 HD3 PRO 5 HD1 PRO 5 1.987 -2.274 0.796 45 H THR 6 HN THR 6 -2.369 -5.741 1.912 46 HA THR 6 HA THR 6 -2.208 -7.301 -0.525 47 HB THR 6 HB THR 6 -2.783 -8.380 1.652 48 HG1 THR 6 HG1 THR 6 -4.030 -9.801 0.622 49 HG21 THR 6 HG21 THR 6 -5.067 -8.149 2.510 50 HG22 THR 6 HG22 THR 6 -5.380 -6.883 1.324 51 HG23 THR 6 HG23 THR 6 -4.186 -6.624 2.594 52 H LYS 7 HN LYS 7 -3.699 -7.316 -2.148 53 HA LYS 7 HA LYS 7 -4.905 -4.887 -2.870 54 HB2 LYS 7 HB2 LYS 7 -5.566 -7.650 -3.911 55 HB3 LYS 7 HB1 LYS 7 -5.888 -6.129 -4.724 56 HG2 LYS 7 HG2 LYS 7 -3.144 -7.187 -4.084 57 HG3 LYS 7 HG1 LYS 7 -3.950 -7.354 -5.641 58 HD2 LYS 7 HD2 LYS 7 -3.204 -4.753 -4.302 59 HD3 LYS 7 HD1 LYS 7 -2.351 -5.505 -5.649 60 HE2 LYS 7 HE2 LYS 7 -5.212 -4.542 -5.703 61 HE3 LYS 7 HE1 LYS 7 -3.833 -3.684 -6.378 62 HZ1 LYS 7 HZ1 LYS 7 -3.479 -5.517 -7.907 63 HZ2 LYS 7 HZ2 LYS 7 -5.042 -4.893 -8.078 64 HZ3 LYS 7 HZ3 LYS 7 -4.800 -6.350 -7.256 65 HA PRO 8 HA PRO 8 -8.634 -5.336 -0.355 66 HB2 PRO 8 HB2 PRO 8 -9.403 -2.837 -1.714 67 HB3 PRO 8 HB1 PRO 8 -9.193 -3.155 0.022 68 HG2 PRO 8 HG2 PRO 8 -7.482 -1.631 -1.358 69 HG3 PRO 8 HG1 PRO 8 -6.953 -2.668 -0.019 70 HD2 PRO 8 HD2 PRO 8 -6.710 -3.123 -2.968 71 HD3 PRO 8 HD1 PRO 8 -5.550 -3.479 -1.667 72 H GLY 9 HN GLY 9 -9.944 -6.857 -1.169 73 HA2 GLY 9 HA2 GLY 9 -11.167 -6.416 -3.802 74 HA3 GLY 9 HA1 GLY 9 -11.155 -7.940 -2.921 75 H ASP 10 HN ASP 10 -12.268 -7.783 -0.729 76 HA ASP 10 HA ASP 10 -14.955 -6.829 -1.204 77 HB2 ASP 10 HB2 ASP 10 -14.698 -9.016 -0.211 78 HB3 ASP 10 HB1 ASP 10 -13.727 -8.356 1.098 79 H ASN 11 HN ASN 11 -12.237 -6.035 0.845 80 HA ASN 11 HA ASN 11 -13.715 -4.054 2.349 81 HB2 ASN 11 HB2 ASN 11 -11.644 -3.692 3.567 82 HB3 ASN 11 HB1 ASN 11 -11.947 -5.419 3.425 83 HD21 ASN 11 HD21 ASN 11 -9.854 -2.817 2.635 84 HD22 ASN 11 HD22 ASN 11 -8.622 -3.756 1.875 85 H ALA 12 HN ALA 12 -12.974 -3.953 -0.661 86 HA ALA 12 HA ALA 12 -11.208 -1.735 -0.976 87 HB1 ALA 12 HB1 ALA 12 -11.359 -3.487 -2.641 88 HB2 ALA 12 HB2 ALA 12 -11.757 -1.917 -3.343 89 HB3 ALA 12 HB3 ALA 12 -13.042 -3.061 -2.951 90 H THR 13 HN THR 13 -13.697 -1.254 0.601 91 HA THR 13 HA THR 13 -15.537 0.303 -0.822 92 HB THR 13 HB THR 13 -15.934 1.379 1.471 93 HG1 THR 13 HG1 THR 13 -14.007 1.007 2.508 94 HG21 THR 13 HG21 THR 13 -17.276 -0.469 0.606 95 HG22 THR 13 HG22 THR 13 -17.006 -0.651 2.337 96 HG23 THR 13 HG23 THR 13 -16.083 -1.625 1.194 97 HA PRO 14 HA PRO 14 -13.541 3.701 -2.574 98 HB2 PRO 14 HB2 PRO 14 -15.517 5.314 -0.995 99 HB3 PRO 14 HB1 PRO 14 -15.061 5.457 -2.705 100 HG2 PRO 14 HG2 PRO 14 -17.298 4.209 -1.911 101 HG3 PRO 14 HG1 PRO 14 -16.387 3.732 -3.359 102 HD2 PRO 14 HD2 PRO 14 -16.725 2.283 -0.844 103 HD3 PRO 14 HD1 PRO 14 -16.075 1.707 -2.387 104 H GLU 15 HN GLU 15 -14.479 4.781 0.725 105 HA GLU 15 HA GLU 15 -12.357 6.629 0.878 106 HB2 GLU 15 HB2 GLU 15 -14.035 5.396 3.059 107 HB3 GLU 15 HB1 GLU 15 -12.884 6.694 3.330 108 HG2 GLU 15 HG2 GLU 15 -14.165 8.060 1.680 109 HG3 GLU 15 HG1 GLU 15 -15.369 6.774 1.650 110 H LYS 16 HN LYS 16 -12.673 3.335 2.064 111 HA LYS 16 HA LYS 16 -10.158 3.316 3.412 112 HB2 LYS 16 HB2 LYS 16 -12.044 1.823 4.011 113 HB3 LYS 16 HB1 LYS 16 -11.860 0.995 2.468 114 HG2 LYS 16 HG2 LYS 16 -9.661 0.217 3.117 115 HG3 LYS 16 HG1 LYS 16 -9.766 1.116 4.632 116 HD2 LYS 16 HD2 LYS 16 -11.596 -1.133 3.791 117 HD3 LYS 16 HD1 LYS 16 -10.274 -1.264 4.951 118 HE2 LYS 16 HE2 LYS 16 -11.386 0.361 6.404 119 HE3 LYS 16 HE1 LYS 16 -12.703 0.503 5.243 120 HZ1 LYS 16 HZ1 LYS 16 -13.210 -1.832 5.592 121 HZ2 LYS 16 HZ2 LYS 16 -13.285 -0.978 7.046 122 HZ3 LYS 16 HZ3 LYS 16 -11.952 -1.962 6.714 123 H LEU 17 HN LEU 17 -11.304 2.547 0.216 124 HA LEU 17 HA LEU 17 -8.975 1.283 -0.773 125 HB2 LEU 17 HB2 LEU 17 -11.194 1.166 -1.851 126 HB3 LEU 17 HB1 LEU 17 -11.083 2.871 -2.237 127 HG LEU 17 HG LEU 17 -9.182 2.415 -3.721 128 HD11 LEU 17 HD11 LEU 17 -8.270 0.468 -2.589 129 HD12 LEU 17 HD12 LEU 17 -8.611 0.099 -4.277 130 HD13 LEU 17 HD13 LEU 17 -9.700 -0.466 -3.012 131 HD21 LEU 17 HD21 LEU 17 -11.440 2.419 -4.621 132 HD22 LEU 17 HD22 LEU 17 -11.611 0.708 -4.227 133 HD23 LEU 17 HD23 LEU 17 -10.445 1.219 -5.448 134 H ALA 18 HN ALA 18 -10.063 4.613 -0.602 135 HA ALA 18 HA ALA 18 -7.896 5.773 -2.005 136 HB1 ALA 18 HB1 ALA 18 -9.729 6.972 0.063 137 HB2 ALA 18 HB2 ALA 18 -10.003 6.943 -1.678 138 HB3 ALA 18 HB3 ALA 18 -8.664 7.878 -1.013 139 H LYS 19 HN LYS 19 -8.539 5.135 1.411 140 HA LYS 19 HA LYS 19 -6.164 6.238 2.441 141 HB2 LYS 19 HB2 LYS 19 -8.170 5.572 3.788 142 HB3 LYS 19 HB1 LYS 19 -7.713 3.890 3.555 143 HG2 LYS 19 HG2 LYS 19 -5.597 4.313 4.706 144 HG3 LYS 19 HG1 LYS 19 -6.082 5.988 4.970 145 HD2 LYS 19 HD2 LYS 19 -8.033 5.190 6.245 146 HD3 LYS 19 HD1 LYS 19 -7.481 3.530 6.020 147 HE2 LYS 19 HE2 LYS 19 -5.999 5.727 7.463 148 HE3 LYS 19 HE1 LYS 19 -6.837 4.370 8.216 149 HZ1 LYS 19 HZ1 LYS 19 -4.419 4.251 6.499 150 HZ2 LYS 19 HZ2 LYS 19 -5.277 2.886 7.001 151 HZ3 LYS 19 HZ3 LYS 19 -4.523 3.876 8.144 152 HA 4PH 20 HA 4PH 20 -4.541 1.745 1.643 153 HB2 4PH 20 HB1 4PH 20 -6.559 1.501 -0.584 154 HB3 4PH 20 HB2 4PH 20 -6.436 0.512 0.863 155 HD2 4PH 20 HD2 4PH 20 -4.297 -0.906 1.114 156 HD1 4PH 20 HD1 4PH 20 -5.608 0.794 -2.554 157 HE2 4PH 20 HE2 4PH 20 -2.956 -2.546 -0.127 158 HE1 4PH 20 HE1 4PH 20 -4.264 -0.843 -3.799 159 H33 4PH 20 H33 4PH 20 -2.721 -3.644 -2.171 160 H33A 4PH 20 H33A 4PH 20 -3.230 -2.907 -3.696 161 H33B 4PH 20 H33B 4PH 20 -1.773 -2.338 -2.874 162 H 4PH 20 HN 4PH 20 -6.940 3.083 1.114 163 H GLN 21 HN GLN 21 -5.477 3.849 -1.056 164 HA GLN 21 HA GLN 21 -3.099 3.560 -2.528 165 HB2 GLN 21 HB2 GLN 21 -4.974 5.926 -2.434 166 HB3 GLN 21 HB1 GLN 21 -3.760 5.627 -3.674 167 HG2 GLN 21 HG2 GLN 21 -6.155 3.906 -3.076 168 HG3 GLN 21 HG1 GLN 21 -5.966 4.994 -4.449 169 HE21 GLN 21 HE21 GLN 21 -6.411 2.080 -4.295 170 HE22 GLN 21 HE22 GLN 21 -5.139 1.371 -5.218 171 H ALA 22 HN ALA 22 -3.933 5.505 0.230 172 HA ALA 22 HA ALA 22 -1.671 7.216 0.176 173 HB1 ALA 22 HB1 ALA 22 -3.358 6.359 2.521 174 HB2 ALA 22 HB2 ALA 22 -3.697 7.724 1.458 175 HB3 ALA 22 HB3 ALA 22 -2.258 7.738 2.478 176 H ASP 23 HN ASP 23 -2.350 4.081 1.653 177 HA ASP 23 HA ASP 23 0.155 3.885 3.006 178 HB2 ASP 23 HB2 ASP 23 -1.798 2.531 3.699 179 HB3 ASP 23 HB1 ASP 23 -1.719 1.650 2.177 180 H LEU 24 HN LEU 24 -1.034 2.877 -0.166 181 HA LEU 24 HA LEU 24 1.251 1.535 -1.039 182 HB2 LEU 24 HB2 LEU 24 -0.912 3.030 -2.441 183 HB3 LEU 24 HB1 LEU 24 0.518 2.574 -3.347 184 HG LEU 24 HG LEU 24 -1.350 0.669 -1.927 185 HD11 LEU 24 HD11 LEU 24 -2.350 1.612 -3.922 186 HD12 LEU 24 HD12 LEU 24 -1.885 -0.062 -4.223 187 HD13 LEU 24 HD13 LEU 24 -0.895 1.255 -4.851 188 HD21 LEU 24 HD21 LEU 24 -0.028 -1.069 -3.122 189 HD22 LEU 24 HD22 LEU 24 0.889 -0.220 -1.880 190 HD23 LEU 24 HD23 LEU 24 1.130 0.181 -3.579 191 H ALA 25 HN ALA 25 0.495 4.979 -0.972 192 HA ALA 25 HA ALA 25 2.693 5.905 -2.440 193 HB1 ALA 25 HB1 ALA 25 2.316 8.046 -1.358 194 HB2 ALA 25 HB2 ALA 25 1.316 7.272 -0.130 195 HB3 ALA 25 HB3 ALA 25 0.780 7.310 -1.810 196 H LYS 26 HN LYS 26 2.372 5.049 0.958 197 HA LYS 26 HA LYS 26 4.988 5.856 1.733 198 HB2 LYS 26 HB2 LYS 26 3.114 3.824 2.963 199 HB3 LYS 26 HB1 LYS 26 4.574 4.432 3.724 200 HG2 LYS 26 HG2 LYS 26 3.650 6.614 3.933 201 HG3 LYS 26 HG1 LYS 26 2.277 6.192 2.908 202 HD2 LYS 26 HD2 LYS 26 1.552 6.178 5.196 203 HD3 LYS 26 HD1 LYS 26 1.592 4.517 4.610 204 HE2 LYS 26 HE2 LYS 26 2.516 4.541 6.812 205 HE3 LYS 26 HE1 LYS 26 3.834 4.273 5.675 206 HZ1 LYS 26 HZ1 LYS 26 4.428 6.601 5.862 207 HZ2 LYS 26 HZ2 LYS 26 4.429 5.873 7.385 208 HZ3 LYS 26 HZ3 LYS 26 3.147 6.874 6.928 209 HA 4PH 27 HA 4PH 27 5.784 1.171 1.069 210 HB2 4PH 27 HB1 4PH 27 3.314 0.937 -0.641 211 HB3 4PH 27 HB2 4PH 27 3.657 0.118 0.875 212 HD2 4PH 27 HD2 4PH 27 3.479 -0.280 -2.567 213 HD1 4PH 27 HD1 4PH 27 5.849 -1.413 0.775 214 HE2 4PH 27 HE2 4PH 27 4.321 -2.209 -3.828 215 HE1 4PH 27 HE1 4PH 27 6.699 -3.350 -0.481 216 H33 4PH 27 H33 4PH 27 6.936 -3.691 -3.482 217 H33A 4PH 27 H33A 4PH 27 6.280 -4.788 -2.264 218 H33B 4PH 27 H33B 4PH 27 5.296 -4.302 -3.653 219 H 4PH 27 HN 4PH 27 3.526 2.808 0.742 220 H GLN 28 HN GLN 28 4.581 2.965 -1.740 221 HA GLN 28 HA GLN 28 6.436 1.978 -3.603 222 HB2 GLN 28 HB2 GLN 28 4.914 4.587 -3.514 223 HB3 GLN 28 HB1 GLN 28 5.886 4.076 -4.890 224 HG2 GLN 28 HG2 GLN 28 4.463 2.176 -5.265 225 HG3 GLN 28 HG1 GLN 28 3.571 2.494 -3.779 226 HE21 GLN 28 HE21 GLN 28 2.632 2.293 -6.531 227 HE22 GLN 28 HE22 GLN 28 1.841 3.787 -6.880 228 H LYS 29 HN LYS 29 6.564 4.764 -1.441 229 HA LYS 29 HA LYS 29 8.988 5.809 -2.480 230 HB2 LYS 29 HB2 LYS 29 7.362 7.166 -1.211 231 HB3 LYS 29 HB1 LYS 29 7.721 6.233 0.234 232 HG2 LYS 29 HG2 LYS 29 8.848 8.408 0.208 233 HG3 LYS 29 HG1 LYS 29 9.988 7.062 0.254 234 HD2 LYS 29 HD2 LYS 29 10.411 7.291 -2.114 235 HD3 LYS 29 HD1 LYS 29 9.183 8.552 -2.243 236 HE2 LYS 29 HE2 LYS 29 10.485 10.034 -0.875 237 HE3 LYS 29 HE1 LYS 29 11.652 8.760 -0.525 238 HZ1 LYS 29 HZ1 LYS 29 11.132 9.890 -3.220 239 HZ2 LYS 29 HZ2 LYS 29 12.302 8.735 -2.829 240 HZ3 LYS 29 HZ3 LYS 29 12.435 10.310 -2.228 241 H ASP 30 HN ASP 30 8.223 3.752 0.313 242 HA ASP 30 HA ASP 30 10.902 3.577 1.244 243 HB2 ASP 30 HB2 ASP 30 8.662 3.022 2.468 244 HB3 ASP 30 HB1 ASP 30 8.855 1.429 1.746 245 H LEU 31 HN LEU 31 8.969 1.696 -1.005 246 HA LEU 31 HA LEU 31 10.785 -0.443 -1.368 247 HB2 LEU 31 HB2 LEU 31 8.270 -0.132 -2.072 248 HB3 LEU 31 HB1 LEU 31 8.961 0.532 -3.535 249 HG LEU 31 HG LEU 31 8.304 -1.828 -3.766 250 HD11 LEU 31 HD11 LEU 31 10.068 -0.983 -5.193 251 HD12 LEU 31 HD12 LEU 31 10.375 -2.662 -4.756 252 HD13 LEU 31 HD13 LEU 31 11.272 -1.367 -3.964 253 HD21 LEU 31 HD21 LEU 31 8.757 -2.484 -1.444 254 HD22 LEU 31 HD22 LEU 31 10.487 -2.381 -1.771 255 HD23 LEU 31 HD23 LEU 31 9.501 -3.572 -2.614 256 H ALA 32 HN ALA 32 10.331 2.652 -2.994 257 HA ALA 32 HA ALA 32 12.145 2.309 -5.092 258 HB1 ALA 32 HB1 ALA 32 11.399 4.866 -3.685 259 HB2 ALA 32 HB2 ALA 32 10.487 4.114 -4.995 260 HB3 ALA 32 HB3 ALA 32 12.114 4.729 -5.293 261 H ASP 33 HN ASP 33 12.606 3.333 -1.772 262 HA ASP 33 HA ASP 33 15.377 3.991 -2.131 263 HB2 ASP 33 HB2 ASP 33 14.084 5.072 -0.361 264 HB3 ASP 33 HB1 ASP 33 13.786 3.512 0.399 265 HA 4PH 34 HA 4PH 34 15.750 -0.307 -0.129 266 HB2 4PH 34 HB1 4PH 34 13.154 -1.374 -1.244 267 HB3 4PH 34 HB2 4PH 34 13.334 -0.740 0.384 268 HD2 4PH 34 HD2 4PH 34 13.103 -3.661 -1.389 269 HD1 4PH 34 HD1 4PH 34 15.495 -1.841 1.621 270 HE2 4PH 34 HE2 4PH 34 13.758 -5.883 -0.573 271 HE1 4PH 34 HE1 4PH 34 16.154 -4.061 2.448 272 H33 4PH 34 H33 4PH 34 14.570 -7.069 1.262 273 H33A 4PH 34 H33A 4PH 34 16.265 -6.691 0.941 274 H33B 4PH 34 H33B 4PH 34 15.549 -6.313 2.513 275 H 4PH 34 HN 4PH 34 13.562 1.161 -1.191 276 HN1 NH2 35 HN1 NH2 35 14.204 -0.137 -3.274 277 HN2 NH2 35 HN2 NH2 35 15.398 -1.049 -4.128 Start of MODEL 17 1 H1 ACE 0 HA1 ACE 0 13.956 -3.413 5.875 2 H2 ACE 0 HA2 ACE 0 13.267 -3.555 4.259 3 H3 ACE 0 HA3 ACE 0 14.642 -4.567 4.691 4 HA PRO 1 HA PRO 1 12.624 -5.565 2.754 5 HB2 PRO 1 HB2 PRO 1 10.859 -7.735 2.577 6 HB3 PRO 1 HB1 PRO 1 12.598 -7.793 2.225 7 HG2 PRO 1 HG2 PRO 1 11.140 -8.603 4.680 8 HG3 PRO 1 HG1 PRO 1 12.569 -9.330 3.914 9 HD2 PRO 1 HD2 PRO 1 12.792 -7.823 6.120 10 HD3 PRO 1 HD1 PRO 1 14.023 -7.784 4.840 11 HA PRO 2 HA PRO 2 8.871 -3.336 3.768 12 HB2 PRO 2 HB2 PRO 2 8.621 -2.082 1.339 13 HB3 PRO 2 HB1 PRO 2 9.722 -1.525 2.617 14 HG2 PRO 2 HG2 PRO 2 10.312 -3.077 0.161 15 HG3 PRO 2 HG1 PRO 2 11.258 -1.809 0.962 16 HD2 PRO 2 HD2 PRO 2 11.823 -4.470 1.179 17 HD3 PRO 2 HD1 PRO 2 12.228 -3.277 2.428 18 H THR 3 HN THR 3 7.176 -4.694 3.878 19 HA THR 3 HA THR 3 6.450 -6.358 1.648 20 HB THR 3 HB THR 3 4.634 -7.155 3.179 21 HG1 THR 3 HG1 THR 3 5.223 -6.380 5.487 22 HG21 THR 3 HG21 THR 3 7.392 -7.179 4.410 23 HG22 THR 3 HG22 THR 3 6.867 -8.224 3.092 24 HG23 THR 3 HG23 THR 3 6.106 -8.356 4.676 25 H LYS 4 HN LYS 4 4.799 -6.053 0.264 26 HA LYS 4 HA LYS 4 3.452 -3.504 0.297 27 HB2 LYS 4 HB2 LYS 4 2.485 -4.200 -1.854 28 HB3 LYS 4 HB1 LYS 4 4.233 -4.383 -1.839 29 HG2 LYS 4 HG2 LYS 4 4.016 -6.761 -1.524 30 HG3 LYS 4 HG1 LYS 4 2.260 -6.610 -1.421 31 HD2 LYS 4 HD2 LYS 4 2.211 -5.761 -3.723 32 HD3 LYS 4 HD1 LYS 4 3.966 -5.919 -3.816 33 HE2 LYS 4 HE2 LYS 4 2.006 -8.172 -3.391 34 HE3 LYS 4 HE1 LYS 4 2.833 -7.795 -4.900 35 HZ1 LYS 4 HZ1 LYS 4 4.089 -8.693 -2.367 36 HZ2 LYS 4 HZ2 LYS 4 4.955 -8.192 -3.730 37 HZ3 LYS 4 HZ3 LYS 4 3.973 -9.565 -3.810 38 HA PRO 5 HA PRO 5 -0.303 -4.954 2.178 39 HB2 PRO 5 HB2 PRO 5 -2.095 -3.233 1.111 40 HB3 PRO 5 HB1 PRO 5 -0.892 -2.709 2.302 41 HG2 PRO 5 HG2 PRO 5 -0.833 -2.438 -0.669 42 HG3 PRO 5 HG1 PRO 5 -0.434 -1.239 0.579 43 HD2 PRO 5 HD2 PRO 5 1.461 -2.651 -0.727 44 HD3 PRO 5 HD1 PRO 5 1.653 -2.133 0.964 45 H THR 6 HN THR 6 -2.321 -5.989 1.683 46 HA THR 6 HA THR 6 -2.234 -7.376 -0.862 47 HB THR 6 HB THR 6 -2.620 -8.671 1.183 48 HG1 THR 6 HG1 THR 6 -5.048 -9.178 0.173 49 HG21 THR 6 HG21 THR 6 -5.167 -7.075 1.375 50 HG22 THR 6 HG22 THR 6 -3.831 -7.079 2.523 51 HG23 THR 6 HG23 THR 6 -4.820 -8.522 2.317 52 H LYS 7 HN LYS 7 -4.003 -7.523 -2.277 53 HA LYS 7 HA LYS 7 -5.137 -5.025 -2.934 54 HB2 LYS 7 HB2 LYS 7 -5.961 -7.756 -3.931 55 HB3 LYS 7 HB1 LYS 7 -6.293 -6.221 -4.713 56 HG2 LYS 7 HG2 LYS 7 -3.547 -7.378 -4.288 57 HG3 LYS 7 HG1 LYS 7 -4.475 -7.479 -5.783 58 HD2 LYS 7 HD2 LYS 7 -4.557 -4.949 -5.746 59 HD3 LYS 7 HD1 LYS 7 -3.353 -5.027 -4.455 60 HE2 LYS 7 HE2 LYS 7 -2.300 -4.682 -6.630 61 HE3 LYS 7 HE1 LYS 7 -1.829 -6.228 -5.925 62 HZ1 LYS 7 HZ1 LYS 7 -2.355 -6.390 -8.298 63 HZ2 LYS 7 HZ2 LYS 7 -3.939 -5.881 -7.989 64 HZ3 LYS 7 HZ3 LYS 7 -3.383 -7.349 -7.362 65 HA PRO 8 HA PRO 8 -8.744 -5.226 -0.235 66 HB2 PRO 8 HB2 PRO 8 -9.652 -2.990 -1.959 67 HB3 PRO 8 HB1 PRO 8 -9.446 -3.043 -0.195 68 HG2 PRO 8 HG2 PRO 8 -7.771 -1.676 -1.739 69 HG3 PRO 8 HG1 PRO 8 -7.199 -2.555 -0.306 70 HD2 PRO 8 HD2 PRO 8 -7.000 -3.320 -3.196 71 HD3 PRO 8 HD1 PRO 8 -5.806 -3.506 -1.889 72 H GLY 9 HN GLY 9 -10.289 -6.682 -0.552 73 HA2 GLY 9 HA2 GLY 9 -11.450 -6.979 -3.237 74 HA3 GLY 9 HA1 GLY 9 -11.520 -8.181 -1.956 75 H ASP 10 HN ASP 10 -12.748 -7.490 0.015 76 HA ASP 10 HA ASP 10 -15.299 -6.360 -0.811 77 HB2 ASP 10 HB2 ASP 10 -15.283 -8.418 0.547 78 HB3 ASP 10 HB1 ASP 10 -14.448 -7.562 1.840 79 H ASN 11 HN ASN 11 -12.541 -5.617 1.143 80 HA ASN 11 HA ASN 11 -13.714 -3.307 2.401 81 HB2 ASN 11 HB2 ASN 11 -11.474 -2.930 3.333 82 HB3 ASN 11 HB1 ASN 11 -11.992 -4.594 3.579 83 HD21 ASN 11 HD21 ASN 11 -9.306 -3.371 3.480 84 HD22 ASN 11 HD22 ASN 11 -8.438 -4.261 2.282 85 H ALA 12 HN ALA 12 -13.113 -3.733 -0.661 86 HA ALA 12 HA ALA 12 -11.357 -1.580 -1.329 87 HB1 ALA 12 HB1 ALA 12 -13.270 -3.091 -3.094 88 HB2 ALA 12 HB2 ALA 12 -11.608 -3.567 -2.745 89 HB3 ALA 12 HB3 ALA 12 -11.932 -2.070 -3.624 90 H THR 13 HN THR 13 -13.883 -1.072 0.249 91 HA THR 13 HA THR 13 -15.620 0.569 -1.220 92 HB THR 13 HB THR 13 -16.014 1.689 1.023 93 HG1 THR 13 HG1 THR 13 -13.694 0.496 1.552 94 HG21 THR 13 HG21 THR 13 -17.137 -0.239 1.975 95 HG22 THR 13 HG22 THR 13 -16.161 -1.327 0.987 96 HG23 THR 13 HG23 THR 13 -17.324 -0.245 0.223 97 HA PRO 14 HA PRO 14 -13.311 3.981 -2.691 98 HB2 PRO 14 HB2 PRO 14 -15.412 5.609 -1.306 99 HB3 PRO 14 HB1 PRO 14 -14.783 5.756 -2.959 100 HG2 PRO 14 HG2 PRO 14 -17.128 4.605 -2.465 101 HG3 PRO 14 HG1 PRO 14 -16.049 4.030 -3.757 102 HD2 PRO 14 HD2 PRO 14 -16.718 2.754 -1.178 103 HD3 PRO 14 HD1 PRO 14 -16.098 2.027 -2.670 104 H GLU 15 HN GLU 15 -14.463 4.315 0.662 105 HA GLU 15 HA GLU 15 -12.619 6.374 1.322 106 HB2 GLU 15 HB2 GLU 15 -14.243 4.532 3.078 107 HB3 GLU 15 HB1 GLU 15 -13.296 5.885 3.680 108 HG2 GLU 15 HG2 GLU 15 -14.659 7.402 2.285 109 HG3 GLU 15 HG1 GLU 15 -15.641 6.019 1.806 110 H LYS 16 HN LYS 16 -12.663 2.887 2.006 111 HA LYS 16 HA LYS 16 -10.133 2.943 3.331 112 HB2 LYS 16 HB2 LYS 16 -11.763 1.217 3.896 113 HB3 LYS 16 HB1 LYS 16 -11.746 0.621 2.238 114 HG2 LYS 16 HG2 LYS 16 -10.454 -0.825 3.699 115 HG3 LYS 16 HG1 LYS 16 -9.413 -0.055 2.502 116 HD2 LYS 16 HD2 LYS 16 -8.286 -0.006 4.616 117 HD3 LYS 16 HD1 LYS 16 -8.793 1.637 4.230 118 HE2 LYS 16 HE2 LYS 16 -9.223 1.163 6.565 119 HE3 LYS 16 HE1 LYS 16 -10.747 1.358 5.700 120 HZ1 LYS 16 HZ1 LYS 16 -10.962 -1.044 5.607 121 HZ2 LYS 16 HZ2 LYS 16 -10.807 -0.530 7.207 122 HZ3 LYS 16 HZ3 LYS 16 -9.490 -1.236 6.417 123 H LEU 17 HN LEU 17 -11.249 2.551 0.084 124 HA LEU 17 HA LEU 17 -8.912 1.419 -1.034 125 HB2 LEU 17 HB2 LEU 17 -11.207 1.506 -2.063 126 HB3 LEU 17 HB1 LEU 17 -10.923 3.204 -2.390 127 HG LEU 17 HG LEU 17 -9.081 2.626 -3.888 128 HD11 LEU 17 HD11 LEU 17 -8.705 0.269 -4.492 129 HD12 LEU 17 HD12 LEU 17 -9.808 -0.220 -3.205 130 HD13 LEU 17 HD13 LEU 17 -8.299 0.599 -2.810 131 HD21 LEU 17 HD21 LEU 17 -11.391 2.774 -4.729 132 HD22 LEU 17 HD22 LEU 17 -11.578 1.040 -4.461 133 HD23 LEU 17 HD23 LEU 17 -10.412 1.630 -5.647 134 H ALA 18 HN ALA 18 -9.941 4.675 -0.306 135 HA ALA 18 HA ALA 18 -7.808 6.026 -1.607 136 HB1 ALA 18 HB1 ALA 18 -9.548 6.913 0.691 137 HB2 ALA 18 HB2 ALA 18 -9.887 7.159 -1.021 138 HB3 ALA 18 HB3 ALA 18 -8.504 7.958 -0.273 139 H LYS 19 HN LYS 19 -8.391 4.994 1.737 140 HA LYS 19 HA LYS 19 -5.954 5.770 2.858 141 HB2 LYS 19 HB2 LYS 19 -7.766 4.999 4.260 142 HB3 LYS 19 HB1 LYS 19 -7.748 3.418 3.495 143 HG2 LYS 19 HG2 LYS 19 -6.716 3.219 5.633 144 HG3 LYS 19 HG1 LYS 19 -5.465 3.060 4.399 145 HD2 LYS 19 HD2 LYS 19 -4.590 4.452 6.126 146 HD3 LYS 19 HD1 LYS 19 -4.942 5.489 4.744 147 HE2 LYS 19 HE2 LYS 19 -5.669 6.560 6.792 148 HE3 LYS 19 HE1 LYS 19 -7.065 6.143 5.802 149 HZ1 LYS 19 HZ1 LYS 19 -7.388 5.617 8.157 150 HZ2 LYS 19 HZ2 LYS 19 -6.081 4.546 8.102 151 HZ3 LYS 19 HZ3 LYS 19 -7.468 4.231 7.190 152 HA 4PH 20 HA 4PH 20 -4.503 1.416 1.368 153 HB2 4PH 20 HB1 4PH 20 -6.481 1.473 -0.916 154 HB3 4PH 20 HB2 4PH 20 -6.558 0.430 0.494 155 HD2 4PH 20 HD2 4PH 20 -5.506 0.703 -2.845 156 HD1 4PH 20 HD1 4PH 20 -4.543 -1.164 0.849 157 HE2 4PH 20 HE2 4PH 20 -4.222 -1.012 -4.054 158 HE1 4PH 20 HE1 4PH 20 -3.265 -2.885 -0.349 159 H33 4PH 20 H33 4PH 20 -2.960 -3.943 -2.409 160 H33A 4PH 20 H33A 4PH 20 -3.316 -3.140 -3.942 161 H33B 4PH 20 H33B 4PH 20 -1.891 -2.677 -3.005 162 H 4PH 20 HN 4PH 20 -6.871 2.860 1.097 163 H GLN 21 HN GLN 21 -5.473 3.736 -1.169 164 HA GLN 21 HA GLN 21 -3.121 3.612 -2.684 165 HB2 GLN 21 HB2 GLN 21 -5.074 5.877 -2.271 166 HB3 GLN 21 HB1 GLN 21 -3.766 5.929 -3.443 167 HG2 GLN 21 HG2 GLN 21 -5.948 3.861 -3.413 168 HG3 GLN 21 HG1 GLN 21 -5.954 5.316 -4.410 169 HE21 GLN 21 HE21 GLN 21 -4.487 2.196 -3.906 170 HE22 GLN 21 HE22 GLN 21 -3.678 2.113 -5.428 171 H ALA 22 HN ALA 22 -3.893 5.405 0.226 172 HA ALA 22 HA ALA 22 -1.598 7.072 0.240 173 HB1 ALA 22 HB1 ALA 22 -3.346 6.155 2.517 174 HB2 ALA 22 HB2 ALA 22 -3.589 7.600 1.534 175 HB3 ALA 22 HB3 ALA 22 -2.178 7.474 2.584 176 H ASP 23 HN ASP 23 -2.320 3.880 1.518 177 HA ASP 23 HA ASP 23 0.123 3.552 2.943 178 HB2 ASP 23 HB2 ASP 23 -2.080 2.190 3.163 179 HB3 ASP 23 HB1 ASP 23 -1.455 1.258 1.807 180 H LEU 24 HN LEU 24 -0.948 2.757 -0.320 181 HA LEU 24 HA LEU 24 1.365 1.423 -1.174 182 HB2 LEU 24 HB2 LEU 24 -0.818 2.888 -2.581 183 HB3 LEU 24 HB1 LEU 24 0.632 2.489 -3.483 184 HG LEU 24 HG LEU 24 -1.211 0.847 -3.766 185 HD11 LEU 24 HD11 LEU 24 1.278 -0.221 -2.439 186 HD12 LEU 24 HD12 LEU 24 1.094 0.171 -4.148 187 HD13 LEU 24 HD13 LEU 24 0.163 -1.150 -3.440 188 HD21 LEU 24 HD21 LEU 24 -0.676 0.244 -0.867 189 HD22 LEU 24 HD22 LEU 24 -1.709 -0.693 -1.947 190 HD23 LEU 24 HD23 LEU 24 -2.144 0.964 -1.526 191 H ALA 25 HN ALA 25 0.622 4.835 -0.905 192 HA ALA 25 HA ALA 25 2.838 5.822 -2.338 193 HB1 ALA 25 HB1 ALA 25 2.464 7.914 -1.129 194 HB2 ALA 25 HB2 ALA 25 1.386 7.077 -0.011 195 HB3 ALA 25 HB3 ALA 25 0.944 7.233 -1.711 196 H LYS 26 HN LYS 26 2.402 4.965 1.062 197 HA LYS 26 HA LYS 26 4.996 5.670 1.917 198 HB2 LYS 26 HB2 LYS 26 3.070 3.605 2.990 199 HB3 LYS 26 HB1 LYS 26 4.544 4.093 3.804 200 HG2 LYS 26 HG2 LYS 26 3.669 6.391 3.961 201 HG3 LYS 26 HG1 LYS 26 2.170 5.845 3.207 202 HD2 LYS 26 HD2 LYS 26 3.310 4.785 5.794 203 HD3 LYS 26 HD1 LYS 26 1.995 5.955 5.664 204 HE2 LYS 26 HE2 LYS 26 0.581 4.356 4.612 205 HE3 LYS 26 HE1 LYS 26 1.905 3.210 4.428 206 HZ1 LYS 26 HZ1 LYS 26 0.642 4.065 6.970 207 HZ2 LYS 26 HZ2 LYS 26 2.002 3.066 6.866 208 HZ3 LYS 26 HZ3 LYS 26 0.522 2.545 6.237 209 HA 4PH 27 HA 4PH 27 5.872 1.082 1.026 210 HB2 4PH 27 HB1 4PH 27 3.439 0.819 -0.733 211 HB3 4PH 27 HB2 4PH 27 3.797 -0.040 0.757 212 HD2 4PH 27 HD2 4PH 27 3.635 -0.358 -2.677 213 HD1 4PH 27 HD1 4PH 27 6.097 -1.445 0.616 214 HE2 4PH 27 HE2 4PH 27 4.581 -2.197 -4.001 215 HE1 4PH 27 HE1 4PH 27 7.043 -3.294 -0.702 216 H33 4PH 27 H33 4PH 27 6.696 -4.696 -2.520 217 H33A 4PH 27 H33A 4PH 27 5.683 -4.239 -3.892 218 H33B 4PH 27 H33B 4PH 27 7.290 -3.530 -3.697 219 H 4PH 27 HN 4PH 27 3.590 2.702 0.650 220 H GLN 28 HN GLN 28 4.648 2.745 -1.900 221 HA GLN 28 HA GLN 28 6.720 1.758 -3.554 222 HB2 GLN 28 HB2 GLN 28 4.848 4.102 -3.885 223 HB3 GLN 28 HB1 GLN 28 6.005 3.616 -5.120 224 HG2 GLN 28 HG2 GLN 28 4.928 1.384 -5.193 225 HG3 GLN 28 HG1 GLN 28 3.730 1.956 -4.035 226 HE21 GLN 28 HE21 GLN 28 3.666 4.632 -5.227 227 HE22 GLN 28 HE22 GLN 28 2.775 4.470 -6.694 228 H LYS 29 HN LYS 29 6.403 4.712 -1.661 229 HA LYS 29 HA LYS 29 8.722 5.961 -2.713 230 HB2 LYS 29 HB2 LYS 29 6.945 7.219 -1.559 231 HB3 LYS 29 HB1 LYS 29 7.346 6.404 -0.055 232 HG2 LYS 29 HG2 LYS 29 8.278 8.641 -0.098 233 HG3 LYS 29 HG1 LYS 29 9.561 7.433 -0.081 234 HD2 LYS 29 HD2 LYS 29 10.156 9.151 -1.645 235 HD3 LYS 29 HD1 LYS 29 9.760 7.690 -2.547 236 HE2 LYS 29 HE2 LYS 29 7.510 8.596 -2.981 237 HE3 LYS 29 HE1 LYS 29 7.953 10.069 -2.121 238 HZ1 LYS 29 HZ1 LYS 29 8.197 10.404 -4.468 239 HZ2 LYS 29 HZ2 LYS 29 9.185 9.042 -4.617 240 HZ3 LYS 29 HZ3 LYS 29 9.736 10.396 -3.769 241 H ASP 30 HN ASP 30 8.130 3.910 0.120 242 HA ASP 30 HA ASP 30 10.824 4.055 1.070 243 HB2 ASP 30 HB2 ASP 30 8.956 3.456 2.568 244 HB3 ASP 30 HB1 ASP 30 8.691 1.976 1.651 245 H LEU 31 HN LEU 31 9.061 1.898 -1.062 246 HA LEU 31 HA LEU 31 10.953 -0.134 -1.371 247 HB2 LEU 31 HB2 LEU 31 8.493 0.176 -2.263 248 HB3 LEU 31 HB1 LEU 31 9.292 0.854 -3.662 249 HG LEU 31 HG LEU 31 8.652 -1.511 -3.948 250 HD11 LEU 31 HD11 LEU 31 10.779 -2.309 -4.832 251 HD12 LEU 31 HD12 LEU 31 11.621 -1.024 -3.965 252 HD13 LEU 31 HD13 LEU 31 10.489 -0.621 -5.255 253 HD21 LEU 31 HD21 LEU 31 9.778 -3.255 -2.747 254 HD22 LEU 31 HD22 LEU 31 8.994 -2.167 -1.597 255 HD23 LEU 31 HD23 LEU 31 10.736 -2.074 -1.857 256 H ALA 32 HN ALA 32 10.631 3.011 -2.881 257 HA ALA 32 HA ALA 32 12.557 2.752 -4.892 258 HB1 ALA 32 HB1 ALA 32 10.896 4.548 -4.812 259 HB2 ALA 32 HB2 ALA 32 12.536 5.178 -4.981 260 HB3 ALA 32 HB3 ALA 32 11.723 5.239 -3.416 261 H ASP 33 HN ASP 33 12.846 3.593 -1.495 262 HA ASP 33 HA ASP 33 15.632 4.309 -1.729 263 HB2 ASP 33 HB2 ASP 33 14.184 5.380 -0.033 264 HB3 ASP 33 HB1 ASP 33 13.980 3.821 0.760 265 HA 4PH 34 HA 4PH 34 15.910 -0.009 0.140 266 HB2 4PH 34 HB1 4PH 34 13.326 -0.957 -1.110 267 HB3 4PH 34 HB2 4PH 34 13.530 -0.493 0.572 268 HD2 4PH 34 HD2 4PH 34 15.239 -1.825 1.950 269 HD1 4PH 34 HD1 4PH 34 13.622 -3.171 -1.749 270 HE2 4PH 34 HE2 4PH 34 15.828 -4.140 2.539 271 HE1 4PH 34 HE1 4PH 34 14.207 -5.485 -1.169 272 H33 4PH 34 H33 4PH 34 15.578 -6.822 0.148 273 H33A 4PH 34 H33A 4PH 34 16.250 -6.274 1.685 274 H33B 4PH 34 H33B 4PH 34 14.542 -6.716 1.567 275 H 4PH 34 HN 4PH 34 13.800 1.469 -1.106 276 HN1 NH2 35 HN1 NH2 35 17.647 -0.574 -0.961 277 HN2 NH2 35 HN2 NH2 35 17.685 -1.145 -2.592 Start of MODEL 18 1 H1 ACE 0 HA1 ACE 0 14.725 -1.824 4.999 2 H2 ACE 0 HA2 ACE 0 13.361 -1.468 3.941 3 H3 ACE 0 HA3 ACE 0 14.287 -2.943 3.675 4 HA PRO 1 HA PRO 1 12.627 -4.523 3.014 5 HB2 PRO 1 HB2 PRO 1 11.254 -6.706 4.480 6 HB3 PRO 1 HB1 PRO 1 12.407 -6.801 3.135 7 HG2 PRO 1 HG2 PRO 1 13.115 -7.496 5.595 8 HG3 PRO 1 HG1 PRO 1 14.242 -6.658 4.503 9 HD2 PRO 1 HD2 PRO 1 12.687 -5.556 6.809 10 HD3 PRO 1 HD1 PRO 1 14.344 -5.191 6.281 11 HA PRO 2 HA PRO 2 8.541 -2.613 3.553 12 HB2 PRO 2 HB2 PRO 2 8.642 -2.413 0.627 13 HB3 PRO 2 HB1 PRO 2 8.545 -1.112 1.826 14 HG2 PRO 2 HG2 PRO 2 10.732 -1.572 0.332 15 HG3 PRO 2 HG1 PRO 2 10.794 -0.882 1.966 16 HD2 PRO 2 HD2 PRO 2 11.411 -3.661 1.062 17 HD3 PRO 2 HD1 PRO 2 12.178 -2.680 2.329 18 H THR 3 HN THR 3 6.687 -3.756 3.622 19 HA THR 3 HA THR 3 6.450 -6.136 1.926 20 HB THR 3 HB THR 3 4.483 -6.630 3.500 21 HG1 THR 3 HG1 THR 3 4.214 -4.648 4.487 22 HG21 THR 3 HG21 THR 3 6.617 -7.815 3.624 23 HG22 THR 3 HG22 THR 3 5.950 -7.541 5.233 24 HG23 THR 3 HG23 THR 3 7.275 -6.538 4.645 25 H LYS 4 HN LYS 4 5.154 -6.077 0.207 26 HA LYS 4 HA LYS 4 3.566 -3.742 -0.269 27 HB2 LYS 4 HB2 LYS 4 2.905 -4.940 -2.414 28 HB3 LYS 4 HB1 LYS 4 4.595 -4.528 -2.216 29 HG2 LYS 4 HG2 LYS 4 4.538 -6.663 -3.183 30 HG3 LYS 4 HG1 LYS 4 4.973 -6.913 -1.497 31 HD2 LYS 4 HD2 LYS 4 2.614 -7.480 -1.013 32 HD3 LYS 4 HD1 LYS 4 2.247 -7.299 -2.729 33 HE2 LYS 4 HE2 LYS 4 3.800 -9.097 -3.262 34 HE3 LYS 4 HE1 LYS 4 4.212 -9.260 -1.555 35 HZ1 LYS 4 HZ1 LYS 4 2.614 -10.924 -2.219 36 HZ2 LYS 4 HZ2 LYS 4 1.539 -9.737 -2.753 37 HZ3 LYS 4 HZ3 LYS 4 1.909 -9.864 -1.107 38 HA PRO 5 HA PRO 5 -0.218 -5.339 1.351 39 HB2 PRO 5 HB2 PRO 5 -1.829 -3.339 0.607 40 HB3 PRO 5 HB1 PRO 5 -0.561 -3.085 1.816 41 HG2 PRO 5 HG2 PRO 5 -0.563 -2.367 -1.074 42 HG3 PRO 5 HG1 PRO 5 0.000 -1.426 0.320 43 HD2 PRO 5 HD2 PRO 5 1.651 -2.874 -1.323 44 HD3 PRO 5 HD1 PRO 5 2.030 -2.472 0.365 45 H THR 6 HN THR 6 -2.283 -6.120 0.657 46 HA THR 6 HA THR 6 -2.231 -7.039 -2.109 47 HB THR 6 HB THR 6 -2.547 -8.686 -0.278 48 HG1 THR 6 HG1 THR 6 -3.940 -9.851 -1.463 49 HG21 THR 6 HG21 THR 6 -4.727 -8.820 0.845 50 HG22 THR 6 HG22 THR 6 -5.192 -7.288 0.102 51 HG23 THR 6 HG23 THR 6 -3.863 -7.340 1.261 52 H LYS 7 HN LYS 7 -4.177 -7.039 -3.390 53 HA LYS 7 HA LYS 7 -5.382 -4.470 -3.509 54 HB2 LYS 7 HB2 LYS 7 -6.187 -7.002 -4.947 55 HB3 LYS 7 HB1 LYS 7 -6.675 -5.374 -5.379 56 HG2 LYS 7 HG2 LYS 7 -3.853 -6.422 -5.440 57 HG3 LYS 7 HG1 LYS 7 -4.911 -6.235 -6.838 58 HD2 LYS 7 HD2 LYS 7 -5.043 -3.801 -6.340 59 HD3 LYS 7 HD1 LYS 7 -3.865 -4.045 -5.049 60 HE2 LYS 7 HE2 LYS 7 -3.432 -4.569 -7.987 61 HE3 LYS 7 HE1 LYS 7 -2.769 -3.228 -7.056 62 HZ1 LYS 7 HZ1 LYS 7 -1.580 -4.880 -5.689 63 HZ2 LYS 7 HZ2 LYS 7 -1.111 -4.915 -7.311 64 HZ3 LYS 7 HZ3 LYS 7 -2.141 -6.109 -6.706 65 HA PRO 8 HA PRO 8 -8.584 -5.127 -0.442 66 HB2 PRO 8 HB2 PRO 8 -9.798 -2.859 -1.956 67 HB3 PRO 8 HB1 PRO 8 -9.510 -3.027 -0.210 68 HG2 PRO 8 HG2 PRO 8 -7.990 -1.447 -1.685 69 HG3 PRO 8 HG1 PRO 8 -7.289 -2.428 -0.380 70 HD2 PRO 8 HD2 PRO 8 -7.182 -2.861 -3.334 71 HD3 PRO 8 HD1 PRO 8 -5.947 -3.182 -2.096 72 H GLY 9 HN GLY 9 -10.058 -6.646 -0.603 73 HA2 GLY 9 HA2 GLY 9 -11.584 -6.938 -3.095 74 HA3 GLY 9 HA1 GLY 9 -11.387 -8.180 -1.867 75 H ASP 10 HN ASP 10 -12.332 -7.584 0.314 76 HA ASP 10 HA ASP 10 -15.042 -6.591 -0.143 77 HB2 ASP 10 HB2 ASP 10 -15.627 -7.665 1.938 78 HB3 ASP 10 HB1 ASP 10 -14.691 -8.796 0.969 79 H ASN 11 HN ASN 11 -12.086 -5.623 1.255 80 HA ASN 11 HA ASN 11 -13.330 -3.550 2.886 81 HB2 ASN 11 HB2 ASN 11 -11.068 -3.006 3.637 82 HB3 ASN 11 HB1 ASN 11 -11.389 -4.721 3.837 83 HD21 ASN 11 HD21 ASN 11 -8.869 -3.190 3.564 84 HD22 ASN 11 HD22 ASN 11 -8.023 -3.941 2.265 85 H ALA 12 HN ALA 12 -13.070 -3.821 -0.199 86 HA ALA 12 HA ALA 12 -11.514 -1.584 -1.030 87 HB1 ALA 12 HB1 ALA 12 -13.580 -3.132 -2.574 88 HB2 ALA 12 HB2 ALA 12 -11.872 -3.553 -2.444 89 HB3 ALA 12 HB3 ALA 12 -12.353 -2.054 -3.242 90 H THR 13 HN THR 13 -13.726 -1.068 0.903 91 HA THR 13 HA THR 13 -15.791 0.419 -0.280 92 HB THR 13 HB THR 13 -15.885 1.637 1.900 93 HG1 THR 13 HG1 THR 13 -14.330 0.390 3.472 94 HG21 THR 13 HG21 THR 13 -15.616 -1.358 2.155 95 HG22 THR 13 HG22 THR 13 -17.046 -0.503 1.585 96 HG23 THR 13 HG23 THR 13 -16.499 -0.291 3.247 97 HA PRO 14 HA PRO 14 -13.825 3.937 -2.134 98 HB2 PRO 14 HB2 PRO 14 -15.896 5.519 -0.667 99 HB3 PRO 14 HB1 PRO 14 -15.469 5.552 -2.387 100 HG2 PRO 14 HG2 PRO 14 -17.678 4.350 -1.536 101 HG3 PRO 14 HG1 PRO 14 -16.723 3.707 -2.889 102 HD2 PRO 14 HD2 PRO 14 -16.978 2.682 -0.115 103 HD3 PRO 14 HD1 PRO 14 -16.616 1.811 -1.615 104 H GLU 15 HN GLU 15 -14.602 3.927 1.269 105 HA GLU 15 HA GLU 15 -13.021 6.166 2.016 106 HB2 GLU 15 HB2 GLU 15 -13.966 3.834 3.689 107 HB3 GLU 15 HB1 GLU 15 -13.405 5.386 4.296 108 HG2 GLU 15 HG2 GLU 15 -15.302 6.505 3.413 109 HG3 GLU 15 HG1 GLU 15 -15.794 5.074 2.509 110 H LYS 16 HN LYS 16 -12.518 2.649 2.247 111 HA LYS 16 HA LYS 16 -9.872 2.979 3.325 112 HB2 LYS 16 HB2 LYS 16 -11.352 1.123 4.023 113 HB3 LYS 16 HB1 LYS 16 -11.301 0.479 2.383 114 HG2 LYS 16 HG2 LYS 16 -9.808 -0.780 3.770 115 HG3 LYS 16 HG1 LYS 16 -8.855 0.173 2.631 116 HD2 LYS 16 HD2 LYS 16 -8.373 1.809 4.345 117 HD3 LYS 16 HD1 LYS 16 -9.426 0.969 5.484 118 HE2 LYS 16 HE2 LYS 16 -7.956 -0.990 5.384 119 HE3 LYS 16 HE1 LYS 16 -6.901 -0.135 4.259 120 HZ1 LYS 16 HZ1 LYS 16 -6.399 1.471 5.951 121 HZ2 LYS 16 HZ2 LYS 16 -6.101 -0.073 6.566 122 HZ3 LYS 16 HZ3 LYS 16 -7.496 0.765 7.026 123 H LEU 17 HN LEU 17 -11.325 2.412 0.225 124 HA LEU 17 HA LEU 17 -9.117 1.343 -1.145 125 HB2 LEU 17 HB2 LEU 17 -11.479 1.358 -1.939 126 HB3 LEU 17 HB1 LEU 17 -11.324 3.077 -2.248 127 HG LEU 17 HG LEU 17 -9.635 2.633 -3.959 128 HD11 LEU 17 HD11 LEU 17 -8.623 0.638 -3.047 129 HD12 LEU 17 HD12 LEU 17 -9.229 0.301 -4.669 130 HD13 LEU 17 HD13 LEU 17 -10.127 -0.258 -3.256 131 HD21 LEU 17 HD21 LEU 17 -12.140 0.986 -4.254 132 HD22 LEU 17 HD22 LEU 17 -11.110 1.538 -5.577 133 HD23 LEU 17 HD23 LEU 17 -11.983 2.711 -4.590 134 H ALA 18 HN ALA 18 -10.138 4.647 -0.518 135 HA ALA 18 HA ALA 18 -8.157 5.897 -2.122 136 HB1 ALA 18 HB1 ALA 18 -10.216 7.038 -1.487 137 HB2 ALA 18 HB2 ALA 18 -8.804 7.943 -0.947 138 HB3 ALA 18 HB3 ALA 18 -9.734 6.986 0.207 139 H LYS 19 HN LYS 19 -8.407 5.126 1.324 140 HA LYS 19 HA LYS 19 -5.911 6.227 2.058 141 HB2 LYS 19 HB2 LYS 19 -7.725 5.668 3.669 142 HB3 LYS 19 HB1 LYS 19 -7.403 3.960 3.395 143 HG2 LYS 19 HG2 LYS 19 -5.147 4.228 4.260 144 HG3 LYS 19 HG1 LYS 19 -5.437 5.949 4.513 145 HD2 LYS 19 HD2 LYS 19 -7.016 3.740 5.824 146 HD3 LYS 19 HD1 LYS 19 -5.654 4.572 6.574 147 HE2 LYS 19 HE2 LYS 19 -6.875 6.707 6.336 148 HE3 LYS 19 HE1 LYS 19 -8.248 5.821 5.675 149 HZ1 LYS 19 HZ1 LYS 19 -8.528 6.285 8.030 150 HZ2 LYS 19 HZ2 LYS 19 -7.105 5.448 8.389 151 HZ3 LYS 19 HZ3 LYS 19 -8.436 4.619 7.757 152 HA 4PH 20 HA 4PH 20 -4.542 1.685 1.158 153 HB2 4PH 20 HB1 4PH 20 -6.628 1.529 -1.019 154 HB3 4PH 20 HB2 4PH 20 -6.551 0.560 0.447 155 HD2 4PH 20 HD2 4PH 20 -4.351 -0.850 0.723 156 HD1 4PH 20 HD1 4PH 20 -5.833 0.638 -2.972 157 HE2 4PH 20 HE2 4PH 20 -3.044 -2.541 -0.480 158 HE1 4PH 20 HE1 4PH 20 -4.522 -1.053 -4.186 159 H33 4PH 20 H33 4PH 20 -3.470 -3.748 -3.186 160 H33A 4PH 20 H33A 4PH 20 -2.670 -2.440 -4.060 161 H33B 4PH 20 H33B 4PH 20 -2.020 -3.011 -2.518 162 H 4PH 20 HN 4PH 20 -6.902 3.130 0.777 163 H GLN 21 HN GLN 21 -5.546 3.777 -1.541 164 HA GLN 21 HA GLN 21 -3.238 3.466 -3.101 165 HB2 GLN 21 HB2 GLN 21 -5.143 5.797 -2.843 166 HB3 GLN 21 HB1 GLN 21 -3.863 5.717 -4.048 167 HG2 GLN 21 HG2 GLN 21 -6.086 3.709 -3.769 168 HG3 GLN 21 HG1 GLN 21 -6.072 5.050 -4.916 169 HE21 GLN 21 HE21 GLN 21 -4.636 1.982 -4.077 170 HE22 GLN 21 HE22 GLN 21 -3.865 1.706 -5.595 171 H ALA 22 HN ALA 22 -3.922 5.526 -0.353 172 HA ALA 22 HA ALA 22 -1.507 7.026 -0.483 173 HB1 ALA 22 HB1 ALA 22 -2.089 7.735 1.784 174 HB2 ALA 22 HB2 ALA 22 -3.362 6.513 1.833 175 HB3 ALA 22 HB3 ALA 22 -3.467 7.851 0.690 176 H ASP 23 HN ASP 23 -2.449 3.976 0.918 177 HA ASP 23 HA ASP 23 -0.149 3.592 2.551 178 HB2 ASP 23 HB2 ASP 23 -2.379 2.296 2.637 179 HB3 ASP 23 HB1 ASP 23 -1.735 1.360 1.292 180 H LEU 24 HN LEU 24 -0.981 2.754 -0.773 181 HA LEU 24 HA LEU 24 1.369 1.389 -1.443 182 HB2 LEU 24 HB2 LEU 24 -0.662 2.904 -3.015 183 HB3 LEU 24 HB1 LEU 24 0.847 2.473 -3.799 184 HG LEU 24 HG LEU 24 -0.988 0.868 -4.233 185 HD11 LEU 24 HD11 LEU 24 1.357 0.166 -4.366 186 HD12 LEU 24 HD12 LEU 24 0.308 -1.145 -3.821 187 HD13 LEU 24 HD13 LEU 24 1.314 -0.280 -2.661 188 HD21 LEU 24 HD21 LEU 24 -0.726 0.244 -1.301 189 HD22 LEU 24 HD22 LEU 24 -1.710 -0.633 -2.474 190 HD23 LEU 24 HD23 LEU 24 -2.102 1.037 -2.066 191 H ALA 25 HN ALA 25 0.673 4.825 -1.264 192 HA ALA 25 HA ALA 25 3.040 5.755 -2.472 193 HB1 ALA 25 HB1 ALA 25 2.587 7.861 -1.325 194 HB2 ALA 25 HB2 ALA 25 1.397 7.055 -0.305 195 HB3 ALA 25 HB3 ALA 25 1.117 7.200 -2.039 196 H LYS 26 HN LYS 26 2.312 4.661 0.782 197 HA LYS 26 HA LYS 26 4.782 5.398 1.964 198 HB2 LYS 26 HB2 LYS 26 2.899 3.141 2.692 199 HB3 LYS 26 HB1 LYS 26 4.200 3.745 3.704 200 HG2 LYS 26 HG2 LYS 26 3.072 5.901 3.879 201 HG3 LYS 26 HG1 LYS 26 1.775 5.308 2.840 202 HD2 LYS 26 HD2 LYS 26 1.276 3.551 4.487 203 HD3 LYS 26 HD1 LYS 26 2.557 4.175 5.526 204 HE2 LYS 26 HE2 LYS 26 1.343 6.345 5.607 205 HE3 LYS 26 HE1 LYS 26 0.028 5.593 4.706 206 HZ1 LYS 26 HZ1 LYS 26 -0.418 5.577 7.073 207 HZ2 LYS 26 HZ2 LYS 26 1.018 4.737 7.374 208 HZ3 LYS 26 HZ3 LYS 26 -0.230 3.994 6.509 209 HA 4PH 27 HA 4PH 27 5.877 0.903 0.782 210 HB2 4PH 27 HB1 4PH 27 3.563 0.760 -1.145 211 HB3 4PH 27 HB2 4PH 27 3.823 -0.199 0.301 212 HD2 4PH 27 HD2 4PH 27 3.871 -0.283 -3.139 213 HD1 4PH 27 HD1 4PH 27 6.128 -1.596 0.220 214 HE2 4PH 27 HE2 4PH 27 4.869 -2.057 -4.511 215 HE1 4PH 27 HE1 4PH 27 7.132 -3.378 -1.150 216 H33 4PH 27 H33 4PH 27 6.017 -4.718 -3.614 217 H33A 4PH 27 H33A 4PH 27 6.684 -3.504 -4.710 218 H33B 4PH 27 H33B 4PH 27 7.615 -4.047 -3.308 219 H 4PH 27 HN 4PH 27 3.585 2.504 0.382 220 H GLN 28 HN GLN 28 4.777 2.821 -2.010 221 HA GLN 28 HA GLN 28 6.907 2.076 -3.700 222 HB2 GLN 28 HB2 GLN 28 5.075 4.473 -3.758 223 HB3 GLN 28 HB1 GLN 28 6.248 4.117 -5.020 224 HG2 GLN 28 HG2 GLN 28 3.970 2.323 -4.190 225 HG3 GLN 28 HG1 GLN 28 3.993 3.363 -5.609 226 HE21 GLN 28 HE21 GLN 28 3.670 0.493 -5.477 227 HE22 GLN 28 HE22 GLN 28 4.951 -0.189 -6.411 228 H LYS 29 HN LYS 29 6.547 4.680 -1.371 229 HA LYS 29 HA LYS 29 8.880 6.102 -2.182 230 HB2 LYS 29 HB2 LYS 29 6.962 7.088 -0.891 231 HB3 LYS 29 HB1 LYS 29 7.516 6.190 0.515 232 HG2 LYS 29 HG2 LYS 29 9.743 7.384 0.195 233 HG3 LYS 29 HG1 LYS 29 8.877 8.448 -0.913 234 HD2 LYS 29 HD2 LYS 29 8.230 7.982 1.996 235 HD3 LYS 29 HD1 LYS 29 8.970 9.427 1.308 236 HE2 LYS 29 HE2 LYS 29 6.947 9.839 0.002 237 HE3 LYS 29 HE1 LYS 29 6.209 8.390 0.685 238 HZ1 LYS 29 HZ1 LYS 29 5.456 10.357 1.839 239 HZ2 LYS 29 HZ2 LYS 29 7.048 10.801 2.203 240 HZ3 LYS 29 HZ3 LYS 29 6.384 9.402 2.885 241 H ASP 30 HN ASP 30 8.186 3.745 0.381 242 HA ASP 30 HA ASP 30 10.835 3.913 1.475 243 HB2 ASP 30 HB2 ASP 30 8.763 3.280 2.783 244 HB3 ASP 30 HB1 ASP 30 8.800 1.725 1.960 245 H LEU 31 HN LEU 31 9.221 1.895 -0.876 246 HA LEU 31 HA LEU 31 11.104 -0.185 -1.048 247 HB2 LEU 31 HB2 LEU 31 8.793 -0.089 -2.092 248 HB3 LEU 31 HB1 LEU 31 9.491 0.935 -3.333 249 HG LEU 31 HG LEU 31 11.099 -0.951 -3.832 250 HD11 LEU 31 HD11 LEU 31 10.367 -3.195 -3.123 251 HD12 LEU 31 HD12 LEU 31 9.171 -2.442 -2.065 252 HD13 LEU 31 HD13 LEU 31 10.892 -2.186 -1.775 253 HD21 LEU 31 HD21 LEU 31 9.452 -2.194 -5.147 254 HD22 LEU 31 HD22 LEU 31 9.195 -0.454 -5.258 255 HD23 LEU 31 HD23 LEU 31 8.151 -1.436 -4.231 256 H ALA 32 HN ALA 32 11.044 3.043 -2.328 257 HA ALA 32 HA ALA 32 12.991 2.842 -4.318 258 HB1 ALA 32 HB1 ALA 32 13.215 5.257 -4.098 259 HB2 ALA 32 HB2 ALA 32 12.364 5.203 -2.552 260 HB3 ALA 32 HB3 ALA 32 11.518 4.776 -4.041 261 H ASP 33 HN ASP 33 13.277 3.450 -0.850 262 HA ASP 33 HA ASP 33 16.093 3.901 -0.880 263 HB2 ASP 33 HB2 ASP 33 14.594 4.695 0.944 264 HB3 ASP 33 HB1 ASP 33 14.356 3.023 1.440 265 HA 4PH 34 HA 4PH 34 16.106 -0.694 0.142 266 HB2 4PH 34 HB1 4PH 34 13.501 -1.310 -1.262 267 HB3 4PH 34 HB2 4PH 34 13.648 -1.032 0.466 268 HD2 4PH 34 HD2 4PH 34 13.557 -3.483 -2.039 269 HD1 4PH 34 HD1 4PH 34 15.390 -2.564 1.691 270 HE2 4PH 34 HE2 4PH 34 14.000 -5.872 -1.673 271 HE1 4PH 34 HE1 4PH 34 15.832 -4.952 2.065 272 H33 4PH 34 H33 4PH 34 14.423 -7.493 -0.053 273 H33A 4PH 34 H33A 4PH 34 16.156 -7.168 0.024 274 H33B 4PH 34 H33B 4PH 34 15.172 -7.107 1.493 275 H 4PH 34 HN 4PH 34 14.104 1.109 -0.855 276 HN1 NH2 35 HN1 NH2 35 17.817 -0.308 -1.291 277 HN2 NH2 35 HN2 NH2 35 17.818 -0.922 -2.906 Start of MODEL 19 1 H1 ACE 0 HA1 ACE 0 14.555 -3.388 6.069 2 H2 ACE 0 HA2 ACE 0 13.321 -3.013 4.868 3 H3 ACE 0 HA3 ACE 0 14.687 -4.024 4.401 4 HA PRO 1 HA PRO 1 13.171 -5.277 2.801 5 HB2 PRO 1 HB2 PRO 1 11.930 -7.756 2.452 6 HB3 PRO 1 HB1 PRO 1 13.652 -7.427 2.178 7 HG2 PRO 1 HG2 PRO 1 12.316 -8.655 4.529 8 HG3 PRO 1 HG1 PRO 1 13.885 -9.035 3.784 9 HD2 PRO 1 HD2 PRO 1 13.730 -7.630 6.064 10 HD3 PRO 1 HD1 PRO 1 14.966 -7.284 4.838 11 HA PRO 2 HA PRO 2 9.048 -3.922 3.933 12 HB2 PRO 2 HB2 PRO 2 8.525 -2.602 1.574 13 HB3 PRO 2 HB1 PRO 2 9.501 -1.911 2.889 14 HG2 PRO 2 HG2 PRO 2 10.380 -3.184 0.356 15 HG3 PRO 2 HG1 PRO 2 11.043 -1.777 1.212 16 HD2 PRO 2 HD2 PRO 2 12.183 -4.242 1.321 17 HD3 PRO 2 HD1 PRO 2 12.287 -3.071 2.651 18 H THR 3 HN THR 3 7.074 -4.842 3.653 19 HA THR 3 HA THR 3 6.828 -6.843 1.537 20 HB THR 3 HB THR 3 4.739 -7.494 2.858 21 HG1 THR 3 HG1 THR 3 4.257 -6.147 4.410 22 HG21 THR 3 HG21 THR 3 7.438 -7.716 4.189 23 HG22 THR 3 HG22 THR 3 6.799 -8.789 2.943 24 HG23 THR 3 HG23 THR 3 6.039 -8.730 4.534 25 H LYS 4 HN LYS 4 5.243 -6.794 0.012 26 HA LYS 4 HA LYS 4 4.038 -4.251 -0.516 27 HB2 LYS 4 HB2 LYS 4 3.281 -5.173 -2.567 28 HB3 LYS 4 HB1 LYS 4 4.849 -5.912 -2.278 29 HG2 LYS 4 HG2 LYS 4 3.798 -7.940 -1.519 30 HG3 LYS 4 HG1 LYS 4 2.200 -7.200 -1.672 31 HD2 LYS 4 HD2 LYS 4 2.644 -6.891 -4.099 32 HD3 LYS 4 HD1 LYS 4 4.153 -7.781 -3.896 33 HE2 LYS 4 HE2 LYS 4 2.919 -9.741 -3.159 34 HE3 LYS 4 HE1 LYS 4 1.401 -8.853 -3.287 35 HZ1 LYS 4 HZ1 LYS 4 1.787 -8.625 -5.664 36 HZ2 LYS 4 HZ2 LYS 4 1.755 -10.254 -5.210 37 HZ3 LYS 4 HZ3 LYS 4 3.232 -9.495 -5.535 38 HA PRO 5 HA PRO 5 0.138 -4.925 1.506 39 HB2 PRO 5 HB2 PRO 5 -1.427 -3.258 0.074 40 HB3 PRO 5 HB1 PRO 5 -0.185 -2.649 1.182 41 HG2 PRO 5 HG2 PRO 5 -0.059 -2.979 -1.778 42 HG3 PRO 5 HG1 PRO 5 0.449 -1.601 -0.781 43 HD2 PRO 5 HD2 PRO 5 2.210 -3.407 -1.702 44 HD3 PRO 5 HD1 PRO 5 2.402 -2.610 -0.126 45 H THR 6 HN THR 6 -1.945 -5.849 1.172 46 HA THR 6 HA THR 6 -2.077 -7.531 -1.204 47 HB THR 6 HB THR 6 -2.360 -8.609 0.996 48 HG1 THR 6 HG1 THR 6 -4.779 -9.267 0.281 49 HG21 THR 6 HG21 THR 6 -4.887 -6.973 1.168 50 HG22 THR 6 HG22 THR 6 -3.468 -6.800 2.198 51 HG23 THR 6 HG23 THR 6 -4.433 -8.274 2.266 52 H LYS 7 HN LYS 7 -3.995 -7.713 -2.439 53 HA LYS 7 HA LYS 7 -5.106 -5.149 -3.064 54 HB2 LYS 7 HB2 LYS 7 -5.763 -7.887 -4.171 55 HB3 LYS 7 HB1 LYS 7 -6.311 -6.361 -4.847 56 HG2 LYS 7 HG2 LYS 7 -3.456 -7.297 -4.658 57 HG3 LYS 7 HG1 LYS 7 -4.448 -7.247 -6.115 58 HD2 LYS 7 HD2 LYS 7 -4.666 -4.770 -5.764 59 HD3 LYS 7 HD1 LYS 7 -3.470 -4.921 -4.472 60 HE2 LYS 7 HE2 LYS 7 -2.365 -4.223 -6.493 61 HE3 LYS 7 HE1 LYS 7 -1.878 -5.873 -6.107 62 HZ1 LYS 7 HZ1 LYS 7 -3.933 -5.105 -8.110 63 HZ2 LYS 7 HZ2 LYS 7 -3.446 -6.685 -7.751 64 HZ3 LYS 7 HZ3 LYS 7 -2.357 -5.607 -8.459 65 HA PRO 8 HA PRO 8 -8.623 -5.568 -0.282 66 HB2 PRO 8 HB2 PRO 8 -9.585 -3.192 -1.754 67 HB3 PRO 8 HB1 PRO 8 -9.274 -3.390 -0.017 68 HG2 PRO 8 HG2 PRO 8 -7.696 -1.904 -1.575 69 HG3 PRO 8 HG1 PRO 8 -7.053 -2.846 -0.216 70 HD2 PRO 8 HD2 PRO 8 -6.955 -3.445 -3.145 71 HD3 PRO 8 HD1 PRO 8 -5.724 -3.716 -1.888 72 H GLY 9 HN GLY 9 -10.298 -6.883 -0.644 73 HA2 GLY 9 HA2 GLY 9 -11.381 -7.062 -3.363 74 HA3 GLY 9 HA1 GLY 9 -11.586 -8.262 -2.097 75 H ASP 10 HN ASP 10 -12.876 -7.485 -0.171 76 HA ASP 10 HA ASP 10 -15.272 -6.153 -1.184 77 HB2 ASP 10 HB2 ASP 10 -15.636 -8.287 -0.087 78 HB3 ASP 10 HB1 ASP 10 -14.792 -7.732 1.354 79 H ASN 11 HN ASN 11 -12.711 -5.761 1.160 80 HA ASN 11 HA ASN 11 -13.911 -3.474 2.422 81 HB2 ASN 11 HB2 ASN 11 -11.863 -3.229 3.668 82 HB3 ASN 11 HB1 ASN 11 -12.291 -4.932 3.629 83 HD21 ASN 11 HD21 ASN 11 -10.927 -6.368 2.664 84 HD22 ASN 11 HD22 ASN 11 -9.363 -5.942 2.071 85 H ALA 12 HN ALA 12 -13.068 -3.746 -0.567 86 HA ALA 12 HA ALA 12 -11.272 -1.581 -1.032 87 HB1 ALA 12 HB1 ALA 12 -13.142 -2.982 -2.934 88 HB2 ALA 12 HB2 ALA 12 -11.486 -3.470 -2.575 89 HB3 ALA 12 HB3 ALA 12 -11.798 -1.931 -3.382 90 H THR 13 HN THR 13 -13.741 -1.031 0.539 91 HA THR 13 HA THR 13 -15.595 0.489 -0.906 92 HB THR 13 HB THR 13 -16.027 1.623 1.297 93 HG1 THR 13 HG1 THR 13 -14.483 -0.194 2.688 94 HG21 THR 13 HG21 THR 13 -15.906 -1.391 1.368 95 HG22 THR 13 HG22 THR 13 -17.188 -0.433 0.633 96 HG23 THR 13 HG23 THR 13 -16.928 -0.367 2.376 97 HA PRO 14 HA PRO 14 -13.495 3.954 -2.540 98 HB2 PRO 14 HB2 PRO 14 -15.650 5.545 -1.199 99 HB3 PRO 14 HB1 PRO 14 -15.074 5.624 -2.874 100 HG2 PRO 14 HG2 PRO 14 -17.349 4.399 -2.240 101 HG3 PRO 14 HG1 PRO 14 -16.288 3.807 -3.537 102 HD2 PRO 14 HD2 PRO 14 -16.810 2.643 -0.873 103 HD3 PRO 14 HD1 PRO 14 -16.218 1.865 -2.351 104 H GLU 15 HN GLU 15 -14.619 4.331 0.814 105 HA GLU 15 HA GLU 15 -12.858 6.521 1.347 106 HB2 GLU 15 HB2 GLU 15 -14.590 4.794 3.088 107 HB3 GLU 15 HB1 GLU 15 -13.540 6.031 3.763 108 HG2 GLU 15 HG2 GLU 15 -14.702 7.751 2.587 109 HG3 GLU 15 HG1 GLU 15 -15.637 6.566 1.681 110 H LYS 16 HN LYS 16 -12.673 3.052 1.823 111 HA LYS 16 HA LYS 16 -10.206 3.297 3.338 112 HB2 LYS 16 HB2 LYS 16 -11.852 1.562 3.961 113 HB3 LYS 16 HB1 LYS 16 -11.652 0.814 2.377 114 HG2 LYS 16 HG2 LYS 16 -9.304 0.364 2.888 115 HG3 LYS 16 HG1 LYS 16 -9.504 1.115 4.472 116 HD2 LYS 16 HD2 LYS 16 -11.213 -0.581 5.017 117 HD3 LYS 16 HD1 LYS 16 -10.916 -1.351 3.459 118 HE2 LYS 16 HE2 LYS 16 -8.880 -0.975 5.653 119 HE3 LYS 16 HE1 LYS 16 -9.724 -2.476 5.283 120 HZ1 LYS 16 HZ1 LYS 16 -8.696 -2.473 3.096 121 HZ2 LYS 16 HZ2 LYS 16 -7.520 -2.444 4.314 122 HZ3 LYS 16 HZ3 LYS 16 -7.880 -1.032 3.458 123 H LEU 17 HN LEU 17 -11.319 2.493 0.134 124 HA LEU 17 HA LEU 17 -8.962 1.367 -0.898 125 HB2 LEU 17 HB2 LEU 17 -11.221 1.320 -1.966 126 HB3 LEU 17 HB1 LEU 17 -11.017 3.014 -2.367 127 HG LEU 17 HG LEU 17 -9.112 2.443 -3.808 128 HD11 LEU 17 HD11 LEU 17 -8.313 0.464 -2.652 129 HD12 LEU 17 HD12 LEU 17 -8.672 0.081 -4.333 130 HD13 LEU 17 HD13 LEU 17 -9.793 -0.397 -3.059 131 HD21 LEU 17 HD21 LEU 17 -11.367 2.547 -4.729 132 HD22 LEU 17 HD22 LEU 17 -11.604 0.841 -4.348 133 HD23 LEU 17 HD23 LEU 17 -10.403 1.319 -5.551 134 H ALA 18 HN ALA 18 -10.029 4.649 -0.437 135 HA ALA 18 HA ALA 18 -7.951 5.937 -1.862 136 HB1 ALA 18 HB1 ALA 18 -8.654 7.942 -0.652 137 HB2 ALA 18 HB2 ALA 18 -9.647 6.946 0.414 138 HB3 ALA 18 HB3 ALA 18 -10.037 7.059 -1.300 139 H LYS 19 HN LYS 19 -8.393 5.049 1.538 140 HA LYS 19 HA LYS 19 -5.938 6.086 2.465 141 HB2 LYS 19 HB2 LYS 19 -7.800 5.506 3.969 142 HB3 LYS 19 HB1 LYS 19 -7.591 3.805 3.578 143 HG2 LYS 19 HG2 LYS 19 -6.595 4.293 5.721 144 HG3 LYS 19 HG1 LYS 19 -5.343 3.863 4.554 145 HD2 LYS 19 HD2 LYS 19 -4.890 6.267 4.202 146 HD3 LYS 19 HD1 LYS 19 -6.085 6.650 5.443 147 HE2 LYS 19 HE2 LYS 19 -4.772 5.432 7.095 148 HE3 LYS 19 HE1 LYS 19 -3.593 5.006 5.856 149 HZ1 LYS 19 HZ1 LYS 19 -4.200 7.725 6.878 150 HZ2 LYS 19 HZ2 LYS 19 -3.200 7.419 5.555 151 HZ3 LYS 19 HZ3 LYS 19 -2.767 6.852 7.087 152 HA 4PH 20 HA 4PH 20 -4.529 1.555 1.475 153 HB2 4PH 20 HB1 4PH 20 -6.550 1.488 -0.770 154 HB3 4PH 20 HB2 4PH 20 -6.549 0.487 0.672 155 HD2 4PH 20 HD2 4PH 20 -4.501 -1.078 0.981 156 HD1 4PH 20 HD1 4PH 20 -5.625 0.696 -2.712 157 HE2 4PH 20 HE2 4PH 20 -3.230 -2.798 -0.227 158 HE1 4PH 20 HE1 4PH 20 -4.356 -1.016 -3.929 159 H33 4PH 20 H33 4PH 20 -1.966 -2.621 -2.973 160 H33A 4PH 20 H33A 4PH 20 -2.983 -3.895 -2.285 161 H33B 4PH 20 H33B 4PH 20 -3.430 -3.121 -3.812 162 H 4PH 20 HN 4PH 20 -6.890 2.981 1.125 163 H GLN 21 HN GLN 21 -5.467 3.799 -1.117 164 HA GLN 21 HA GLN 21 -3.163 3.572 -2.690 165 HB2 GLN 21 HB2 GLN 21 -4.957 5.963 -2.250 166 HB3 GLN 21 HB1 GLN 21 -3.751 5.841 -3.523 167 HG2 GLN 21 HG2 GLN 21 -6.108 4.004 -3.190 168 HG3 GLN 21 HG1 GLN 21 -6.028 5.368 -4.307 169 HE21 GLN 21 HE21 GLN 21 -4.852 2.170 -3.599 170 HE22 GLN 21 HE22 GLN 21 -4.195 1.853 -5.159 171 H ALA 22 HN ALA 22 -3.807 5.427 0.207 172 HA ALA 22 HA ALA 22 -1.500 7.063 0.126 173 HB1 ALA 22 HB1 ALA 22 -3.152 6.191 2.489 174 HB2 ALA 22 HB2 ALA 22 -3.464 7.601 1.475 175 HB3 ALA 22 HB3 ALA 22 -2.004 7.530 2.463 176 H ASP 23 HN ASP 23 -2.213 3.923 1.571 177 HA ASP 23 HA ASP 23 0.305 3.623 2.861 178 HB2 ASP 23 HB2 ASP 23 -1.775 2.276 3.389 179 HB3 ASP 23 HB1 ASP 23 -1.469 1.371 1.909 180 H LEU 24 HN LEU 24 -0.915 2.774 -0.335 181 HA LEU 24 HA LEU 24 1.356 1.428 -1.279 182 HB2 LEU 24 HB2 LEU 24 -0.855 2.933 -2.593 183 HB3 LEU 24 HB1 LEU 24 0.567 2.552 -3.547 184 HG LEU 24 HG LEU 24 -1.324 0.930 -3.780 185 HD11 LEU 24 HD11 LEU 24 1.251 -0.190 -2.679 186 HD12 LEU 24 HD12 LEU 24 0.980 0.329 -4.342 187 HD13 LEU 24 HD13 LEU 24 0.087 -1.048 -3.693 188 HD21 LEU 24 HD21 LEU 24 -2.091 0.932 -1.473 189 HD22 LEU 24 HD22 LEU 24 -0.568 0.206 -0.956 190 HD23 LEU 24 HD23 LEU 24 -1.669 -0.698 -1.998 191 H ALA 25 HN ALA 25 0.614 4.844 -1.016 192 HA ALA 25 HA ALA 25 2.830 5.825 -2.457 193 HB1 ALA 25 HB1 ALA 25 2.410 7.931 -1.289 194 HB2 ALA 25 HB2 ALA 25 1.336 7.095 -0.167 195 HB3 ALA 25 HB3 ALA 25 0.908 7.213 -1.873 196 H LYS 26 HN LYS 26 2.399 4.888 0.916 197 HA LYS 26 HA LYS 26 4.994 5.610 1.791 198 HB2 LYS 26 HB2 LYS 26 3.036 3.549 2.823 199 HB3 LYS 26 HB1 LYS 26 4.551 3.929 3.622 200 HG2 LYS 26 HG2 LYS 26 2.315 5.875 3.116 201 HG3 LYS 26 HG1 LYS 26 2.644 5.064 4.647 202 HD2 LYS 26 HD2 LYS 26 4.957 6.111 4.527 203 HD3 LYS 26 HD1 LYS 26 4.319 7.116 3.223 204 HE2 LYS 26 HE2 LYS 26 4.115 8.366 5.238 205 HE3 LYS 26 HE1 LYS 26 2.498 7.826 4.790 206 HZ1 LYS 26 HZ1 LYS 26 2.800 7.491 7.118 207 HZ2 LYS 26 HZ2 LYS 26 4.251 6.655 6.878 208 HZ3 LYS 26 HZ3 LYS 26 2.788 5.970 6.380 209 HA 4PH 27 HA 4PH 27 5.874 0.985 0.868 210 HB2 4PH 27 HB1 4PH 27 3.453 0.800 -0.918 211 HB3 4PH 27 HB2 4PH 27 3.804 -0.127 0.531 212 HD2 4PH 27 HD2 4PH 27 3.667 -0.263 -2.919 213 HD1 4PH 27 HD1 4PH 27 6.086 -1.549 0.342 214 HE2 4PH 27 HE2 4PH 27 4.611 -2.037 -4.326 215 HE1 4PH 27 HE1 4PH 27 7.028 -3.332 -1.063 216 H33 4PH 27 H33 4PH 27 7.440 -3.977 -3.254 217 H33A 4PH 27 H33A 4PH 27 5.837 -4.668 -3.527 218 H33B 4PH 27 H33B 4PH 27 6.462 -3.414 -4.604 219 H 4PH 27 HN 4PH 27 3.591 2.590 0.598 220 H GLN 28 HN GLN 28 4.701 2.847 -1.930 221 HA GLN 28 HA GLN 28 6.751 1.971 -3.668 222 HB2 GLN 28 HB2 GLN 28 4.921 4.366 -3.765 223 HB3 GLN 28 HB1 GLN 28 6.079 3.987 -5.037 224 HG2 GLN 28 HG2 GLN 28 3.845 2.186 -4.115 225 HG3 GLN 28 HG1 GLN 28 3.823 3.187 -5.562 226 HE21 GLN 28 HE21 GLN 28 3.562 0.311 -5.332 227 HE22 GLN 28 HE22 GLN 28 4.834 -0.375 -6.276 228 H LYS 29 HN LYS 29 6.473 4.783 -1.544 229 HA LYS 29 HA LYS 29 8.850 6.041 -2.451 230 HB2 LYS 29 HB2 LYS 29 7.036 7.213 -1.207 231 HB3 LYS 29 HB1 LYS 29 7.498 6.326 0.241 232 HG2 LYS 29 HG2 LYS 29 9.731 7.357 0.126 233 HG3 LYS 29 HG1 LYS 29 9.203 8.294 -1.273 234 HD2 LYS 29 HD2 LYS 29 7.402 9.266 0.145 235 HD3 LYS 29 HD1 LYS 29 8.099 8.425 1.529 236 HE2 LYS 29 HE2 LYS 29 9.481 10.493 -0.176 237 HE3 LYS 29 HE1 LYS 29 8.840 10.748 1.445 238 HZ1 LYS 29 HZ1 LYS 29 11.229 10.380 1.470 239 HZ2 LYS 29 HZ2 LYS 29 11.031 8.872 0.736 240 HZ3 LYS 29 HZ3 LYS 29 10.426 9.140 2.290 241 H ASP 30 HN ASP 30 8.126 3.791 0.175 242 HA ASP 30 HA ASP 30 10.768 3.851 1.259 243 HB2 ASP 30 HB2 ASP 30 8.841 3.234 2.654 244 HB3 ASP 30 HB1 ASP 30 8.570 1.806 1.661 245 H LEU 31 HN LEU 31 9.101 1.829 -1.083 246 HA LEU 31 HA LEU 31 11.022 -0.216 -1.290 247 HB2 LEU 31 HB2 LEU 31 8.599 0.031 -2.281 248 HB3 LEU 31 HB1 LEU 31 9.431 0.742 -3.646 249 HG LEU 31 HG LEU 31 8.873 -1.655 -3.950 250 HD11 LEU 31 HD11 LEU 31 11.059 -2.370 -4.769 251 HD12 LEU 31 HD12 LEU 31 11.820 -1.046 -3.885 252 HD13 LEU 31 HD13 LEU 31 10.710 -0.699 -5.211 253 HD21 LEU 31 HD21 LEU 31 10.025 -3.353 -2.716 254 HD22 LEU 31 HD22 LEU 31 9.187 -2.290 -1.583 255 HD23 LEU 31 HD23 LEU 31 10.931 -2.141 -1.811 256 H ALA 32 HN ALA 32 10.644 2.857 -2.992 257 HA ALA 32 HA ALA 32 12.833 2.587 -4.736 258 HB1 ALA 32 HB1 ALA 32 11.594 5.098 -3.621 259 HB2 ALA 32 HB2 ALA 32 11.064 4.235 -5.065 260 HB3 ALA 32 HB3 ALA 32 12.651 5.004 -5.029 261 H ASP 33 HN ASP 33 12.534 3.982 -1.509 262 HA ASP 33 HA ASP 33 15.184 4.914 -1.260 263 HB2 ASP 33 HB2 ASP 33 13.447 5.666 0.270 264 HB3 ASP 33 HB1 ASP 33 13.220 4.027 0.866 265 HA 4PH 34 HA 4PH 34 15.947 0.613 0.618 266 HB2 4PH 34 HB1 4PH 34 13.637 -0.714 -0.812 267 HB3 4PH 34 HB2 4PH 34 13.595 -0.182 0.863 268 HD2 4PH 34 HD2 4PH 34 14.202 -2.908 -1.263 269 HD1 4PH 34 HD1 4PH 34 15.485 -1.137 2.386 270 HE2 4PH 34 HE2 4PH 34 15.078 -5.079 -0.520 271 HE1 4PH 34 HE1 4PH 34 16.363 -3.306 3.135 272 H33 4PH 34 H33 4PH 34 17.274 -5.673 1.472 273 H33A 4PH 34 H33A 4PH 34 16.184 -5.614 2.859 274 H33B 4PH 34 H33B 4PH 34 15.650 -6.339 1.338 275 H 4PH 34 HN 4PH 34 13.687 1.815 -0.595 276 HN1 NH2 35 HN1 NH2 35 14.649 0.604 -2.663 277 HN2 NH2 35 HN2 NH2 35 16.071 -0.016 -3.425 Start of MODEL 20 1 H1 ACE 0 HA1 ACE 0 14.520 -3.080 4.057 2 H2 ACE 0 HA2 ACE 0 14.259 -1.889 5.329 3 H3 ACE 0 HA3 ACE 0 13.219 -1.860 3.908 4 HA PRO 1 HA PRO 1 12.548 -4.383 2.595 5 HB2 PRO 1 HB2 PRO 1 11.008 -6.746 3.558 6 HB3 PRO 1 HB1 PRO 1 12.151 -6.622 2.206 7 HG2 PRO 1 HG2 PRO 1 12.839 -7.861 4.430 8 HG3 PRO 1 HG1 PRO 1 14.000 -6.838 3.554 9 HD2 PRO 1 HD2 PRO 1 12.480 -6.242 6.063 10 HD3 PRO 1 HD1 PRO 1 14.149 -5.815 5.618 11 HA PRO 2 HA PRO 2 8.643 -2.216 3.258 12 HB2 PRO 2 HB2 PRO 2 8.594 -2.242 0.303 13 HB3 PRO 2 HB1 PRO 2 8.545 -0.860 1.415 14 HG2 PRO 2 HG2 PRO 2 10.693 -1.431 -0.065 15 HG3 PRO 2 HG1 PRO 2 10.803 -0.699 1.545 16 HD2 PRO 2 HD2 PRO 2 11.372 -3.493 0.698 17 HD3 PRO 2 HD1 PRO 2 12.131 -2.514 1.971 18 H THR 3 HN THR 3 7.109 -3.627 3.902 19 HA THR 3 HA THR 3 6.382 -5.939 2.416 20 HB THR 3 HB THR 3 4.446 -5.959 4.118 21 HG1 THR 3 HG1 THR 3 4.392 -4.388 5.558 22 HG21 THR 3 HG21 THR 3 6.448 -7.350 4.310 23 HG22 THR 3 HG22 THR 3 5.922 -6.771 5.890 24 HG23 THR 3 HG23 THR 3 7.303 -6.022 5.091 25 H LYS 4 HN LYS 4 5.319 -5.796 0.564 26 HA LYS 4 HA LYS 4 3.783 -3.570 -0.227 27 HB2 LYS 4 HB2 LYS 4 3.051 -4.991 -2.129 28 HB3 LYS 4 HB1 LYS 4 4.794 -4.968 -1.907 29 HG2 LYS 4 HG2 LYS 4 4.803 -7.132 -0.990 30 HG3 LYS 4 HG1 LYS 4 3.048 -7.140 -0.818 31 HD2 LYS 4 HD2 LYS 4 3.764 -8.501 -2.721 32 HD3 LYS 4 HD1 LYS 4 2.815 -7.112 -3.251 33 HE2 LYS 4 HE2 LYS 4 4.875 -5.924 -3.821 34 HE3 LYS 4 HE1 LYS 4 5.826 -7.307 -3.279 35 HZ1 LYS 4 HZ1 LYS 4 5.525 -7.252 -5.694 36 HZ2 LYS 4 HZ2 LYS 4 3.852 -7.370 -5.492 37 HZ3 LYS 4 HZ3 LYS 4 4.855 -8.643 -5.005 38 HA PRO 5 HA PRO 5 -0.072 -4.403 1.779 39 HB2 PRO 5 HB2 PRO 5 -1.672 -2.888 0.173 40 HB3 PRO 5 HB1 PRO 5 -0.617 -2.194 1.413 41 HG2 PRO 5 HG2 PRO 5 -0.184 -2.403 -1.522 42 HG3 PRO 5 HG1 PRO 5 0.171 -1.062 -0.415 43 HD2 PRO 5 HD2 PRO 5 2.080 -2.752 -1.292 44 HD3 PRO 5 HD1 PRO 5 2.133 -2.007 0.324 45 H THR 6 HN THR 6 -1.956 -5.588 1.480 46 HA THR 6 HA THR 6 -1.986 -7.296 -0.859 47 HB THR 6 HB THR 6 -2.364 -8.257 1.399 48 HG1 THR 6 HG1 THR 6 -4.633 -9.141 0.616 49 HG21 THR 6 HG21 THR 6 -4.954 -6.718 1.276 50 HG22 THR 6 HG22 THR 6 -3.633 -6.444 2.410 51 HG23 THR 6 HG23 THR 6 -4.554 -7.946 2.475 52 H LYS 7 HN LYS 7 -3.911 -7.620 -2.112 53 HA LYS 7 HA LYS 7 -5.101 -5.105 -2.864 54 HB2 LYS 7 HB2 LYS 7 -5.805 -7.806 -3.996 55 HB3 LYS 7 HB1 LYS 7 -5.908 -6.241 -4.783 56 HG2 LYS 7 HG2 LYS 7 -3.335 -7.608 -4.016 57 HG3 LYS 7 HG1 LYS 7 -4.059 -7.651 -5.621 58 HD2 LYS 7 HD2 LYS 7 -3.174 -5.150 -4.179 59 HD3 LYS 7 HD1 LYS 7 -2.242 -5.989 -5.419 60 HE2 LYS 7 HE2 LYS 7 -4.970 -4.756 -5.801 61 HE3 LYS 7 HE1 LYS 7 -3.443 -4.053 -6.326 62 HZ1 LYS 7 HZ1 LYS 7 -3.110 -5.886 -7.816 63 HZ2 LYS 7 HZ2 LYS 7 -4.630 -5.207 -8.114 64 HZ3 LYS 7 HZ3 LYS 7 -4.506 -6.659 -7.260 65 HA PRO 8 HA PRO 8 -8.588 -5.885 -0.112 66 HB2 PRO 8 HB2 PRO 8 -9.646 -3.377 -1.218 67 HB3 PRO 8 HB1 PRO 8 -9.186 -3.759 0.451 68 HG2 PRO 8 HG2 PRO 8 -7.779 -2.060 -1.084 69 HG3 PRO 8 HG1 PRO 8 -7.023 -3.080 0.157 70 HD2 PRO 8 HD2 PRO 8 -7.083 -3.452 -2.810 71 HD3 PRO 8 HD1 PRO 8 -5.767 -3.762 -1.654 72 H GLY 9 HN GLY 9 -10.387 -7.024 -0.535 73 HA2 GLY 9 HA2 GLY 9 -11.389 -7.003 -3.296 74 HA3 GLY 9 HA1 GLY 9 -11.658 -8.282 -2.125 75 H ASP 10 HN ASP 10 -12.994 -7.629 -0.195 76 HA ASP 10 HA ASP 10 -15.379 -6.276 -1.178 77 HB2 ASP 10 HB2 ASP 10 -16.530 -7.253 0.673 78 HB3 ASP 10 HB1 ASP 10 -15.456 -8.496 0.042 79 H ASN 11 HN ASN 11 -12.772 -5.803 1.005 80 HA ASN 11 HA ASN 11 -13.995 -3.545 2.345 81 HB2 ASN 11 HB2 ASN 11 -11.871 -3.422 3.594 82 HB3 ASN 11 HB1 ASN 11 -12.576 -5.033 3.660 83 HD21 ASN 11 HD21 ASN 11 -9.848 -4.280 4.122 84 HD22 ASN 11 HD22 ASN 11 -8.890 -5.128 2.963 85 H ALA 12 HN ALA 12 -13.042 -3.843 -0.606 86 HA ALA 12 HA ALA 12 -11.112 -1.742 -0.922 87 HB1 ALA 12 HB1 ALA 12 -11.248 -3.716 -2.416 88 HB2 ALA 12 HB2 ALA 12 -11.305 -2.176 -3.272 89 HB3 ALA 12 HB3 ALA 12 -12.785 -3.102 -3.021 90 H THR 13 HN THR 13 -13.735 -1.157 0.346 91 HA THR 13 HA THR 13 -15.413 0.324 -1.333 92 HB THR 13 HB THR 13 -15.975 1.534 0.877 93 HG1 THR 13 HG1 THR 13 -14.713 1.072 2.507 94 HG21 THR 13 HG21 THR 13 -17.232 -0.393 1.690 95 HG22 THR 13 HG22 THR 13 -16.242 -1.466 0.703 96 HG23 THR 13 HG23 THR 13 -17.306 -0.292 -0.069 97 HA PRO 14 HA PRO 14 -13.282 3.917 -2.693 98 HB2 PRO 14 HB2 PRO 14 -15.619 5.340 -1.471 99 HB3 PRO 14 HB1 PRO 14 -14.884 5.555 -3.070 100 HG2 PRO 14 HG2 PRO 14 -17.145 4.190 -2.754 101 HG3 PRO 14 HG1 PRO 14 -15.926 3.728 -3.963 102 HD2 PRO 14 HD2 PRO 14 -16.667 2.370 -1.451 103 HD3 PRO 14 HD1 PRO 14 -15.861 1.721 -2.888 104 H GLU 15 HN GLU 15 -14.694 4.094 0.569 105 HA GLU 15 HA GLU 15 -13.128 6.293 1.421 106 HB2 GLU 15 HB2 GLU 15 -14.660 4.189 2.927 107 HB3 GLU 15 HB1 GLU 15 -13.760 5.453 3.750 108 HG2 GLU 15 HG2 GLU 15 -15.116 7.139 2.567 109 HG3 GLU 15 HG1 GLU 15 -16.048 5.837 1.836 110 H LYS 16 HN LYS 16 -12.680 2.788 1.769 111 HA LYS 16 HA LYS 16 -10.222 3.168 3.240 112 HB2 LYS 16 HB2 LYS 16 -11.744 1.243 3.712 113 HB3 LYS 16 HB1 LYS 16 -11.367 0.600 2.114 114 HG2 LYS 16 HG2 LYS 16 -8.986 0.482 2.769 115 HG3 LYS 16 HG1 LYS 16 -9.433 1.022 4.386 116 HD2 LYS 16 HD2 LYS 16 -10.917 -0.966 4.574 117 HD3 LYS 16 HD1 LYS 16 -10.302 -1.520 3.015 118 HE2 LYS 16 HE2 LYS 16 -8.681 -1.062 5.518 119 HE3 LYS 16 HE1 LYS 16 -9.126 -2.624 4.834 120 HZ1 LYS 16 HZ1 LYS 16 -6.830 -1.892 4.309 121 HZ2 LYS 16 HZ2 LYS 16 -7.473 -0.613 3.411 122 HZ3 LYS 16 HZ3 LYS 16 -7.770 -2.209 2.942 123 H LEU 17 HN LEU 17 -11.251 2.662 -0.019 124 HA LEU 17 HA LEU 17 -8.856 1.697 -1.130 125 HB2 LEU 17 HB2 LEU 17 -11.164 1.817 -2.194 126 HB3 LEU 17 HB1 LEU 17 -10.818 3.506 -2.513 127 HG LEU 17 HG LEU 17 -8.832 2.775 -3.845 128 HD11 LEU 17 HD11 LEU 17 -8.482 0.594 -2.841 129 HD12 LEU 17 HD12 LEU 17 -8.770 0.424 -4.573 130 HD13 LEU 17 HD13 LEU 17 -10.054 0.051 -3.422 131 HD21 LEU 17 HD21 LEU 17 -10.896 3.384 -4.936 132 HD22 LEU 17 HD22 LEU 17 -11.546 1.767 -4.672 133 HD23 LEU 17 HD23 LEU 17 -10.178 2.000 -5.762 134 H ALA 18 HN ALA 18 -9.970 4.865 -0.250 135 HA ALA 18 HA ALA 18 -7.931 6.376 -1.510 136 HB1 ALA 18 HB1 ALA 18 -8.638 8.167 0.046 137 HB2 ALA 18 HB2 ALA 18 -9.673 6.999 0.869 138 HB3 ALA 18 HB3 ALA 18 -9.989 7.424 -0.811 139 H LYS 19 HN LYS 19 -8.365 5.189 1.811 140 HA LYS 19 HA LYS 19 -5.889 6.039 2.822 141 HB2 LYS 19 HB2 LYS 19 -7.747 5.289 4.253 142 HB3 LYS 19 HB1 LYS 19 -7.565 3.653 3.639 143 HG2 LYS 19 HG2 LYS 19 -5.359 3.495 4.629 144 HG3 LYS 19 HG1 LYS 19 -5.484 5.159 5.205 145 HD2 LYS 19 HD2 LYS 19 -7.365 4.558 6.615 146 HD3 LYS 19 HD1 LYS 19 -7.333 2.909 5.989 147 HE2 LYS 19 HE2 LYS 19 -5.117 2.578 6.941 148 HE3 LYS 19 HE1 LYS 19 -5.107 4.240 7.527 149 HZ1 LYS 19 HZ1 LYS 19 -5.698 2.624 9.257 150 HZ2 LYS 19 HZ2 LYS 19 -7.059 2.164 8.366 151 HZ3 LYS 19 HZ3 LYS 19 -6.940 3.735 8.976 152 HA 4PH 20 HA 4PH 20 -4.547 1.656 1.266 153 HB2 4PH 20 HB1 4PH 20 -6.539 1.866 -0.995 154 HB3 4PH 20 HB2 4PH 20 -6.661 0.790 0.388 155 HD2 4PH 20 HD2 4PH 20 -4.637 -0.838 0.711 156 HD1 4PH 20 HD1 4PH 20 -5.675 1.055 -2.953 157 HE2 4PH 20 HE2 4PH 20 -3.425 -2.577 -0.524 158 HE1 4PH 20 HE1 4PH 20 -4.465 -0.687 -4.199 159 H33 4PH 20 H33 4PH 20 -2.786 -2.292 -4.049 160 H33A 4PH 20 H33A 4PH 20 -2.353 -3.076 -2.527 161 H33B 4PH 20 H33B 4PH 20 -3.841 -3.524 -3.367 162 H 4PH 20 HN 4PH 20 -6.882 3.166 1.095 163 H GLN 21 HN GLN 21 -5.462 4.227 -1.007 164 HA GLN 21 HA GLN 21 -3.184 4.103 -2.635 165 HB2 GLN 21 HB2 GLN 21 -5.007 6.400 -1.944 166 HB3 GLN 21 HB1 GLN 21 -3.701 6.536 -3.115 167 HG2 GLN 21 HG2 GLN 21 -5.984 4.586 -3.280 168 HG3 GLN 21 HG1 GLN 21 -5.875 6.110 -4.164 169 HE21 GLN 21 HE21 GLN 21 -4.586 2.892 -3.831 170 HE22 GLN 21 HE22 GLN 21 -3.768 2.852 -5.350 171 H ALA 22 HN ALA 22 -3.755 5.741 0.428 172 HA ALA 22 HA ALA 22 -1.304 7.153 0.512 173 HB1 ALA 22 HB1 ALA 22 -3.185 7.763 1.921 174 HB2 ALA 22 HB2 ALA 22 -1.773 7.390 2.909 175 HB3 ALA 22 HB3 ALA 22 -3.082 6.215 2.756 176 H ASP 23 HN ASP 23 -2.332 3.965 1.566 177 HA ASP 23 HA ASP 23 0.055 3.222 2.880 178 HB2 ASP 23 HB2 ASP 23 -2.225 2.068 2.990 179 HB3 ASP 23 HB1 ASP 23 -1.807 1.310 1.458 180 H LEU 24 HN LEU 24 -1.029 2.941 -0.478 181 HA LEU 24 HA LEU 24 1.254 1.589 -1.443 182 HB2 LEU 24 HB2 LEU 24 -0.907 3.201 -2.712 183 HB3 LEU 24 HB1 LEU 24 0.542 2.880 -3.643 184 HG LEU 24 HG LEU 24 -1.300 1.286 -4.096 185 HD11 LEU 24 HD11 LEU 24 0.053 -0.747 -3.940 186 HD12 LEU 24 HD12 LEU 24 1.163 0.076 -2.846 187 HD13 LEU 24 HD13 LEU 24 1.000 0.626 -4.512 188 HD21 LEU 24 HD21 LEU 24 -1.822 -0.423 -2.426 189 HD22 LEU 24 HD22 LEU 24 -2.283 1.192 -1.883 190 HD23 LEU 24 HD23 LEU 24 -0.824 0.431 -1.250 191 H ALA 25 HN ALA 25 0.491 5.007 -1.056 192 HA ALA 25 HA ALA 25 2.748 6.064 -2.338 193 HB1 ALA 25 HB1 ALA 25 2.324 8.086 -1.033 194 HB2 ALA 25 HB2 ALA 25 1.232 7.182 0.018 195 HB3 ALA 25 HB3 ALA 25 0.825 7.419 -1.681 196 H LYS 26 HN LYS 26 2.279 4.892 0.957 197 HA LYS 26 HA LYS 26 4.868 5.620 1.875 198 HB2 LYS 26 HB2 LYS 26 2.929 3.534 2.889 199 HB3 LYS 26 HB1 LYS 26 4.405 4.002 3.719 200 HG2 LYS 26 HG2 LYS 26 2.045 5.779 3.134 201 HG3 LYS 26 HG1 LYS 26 2.495 5.111 4.704 202 HD2 LYS 26 HD2 LYS 26 4.636 6.345 4.566 203 HD3 LYS 26 HD1 LYS 26 4.091 7.069 3.053 204 HE2 LYS 26 HE2 LYS 26 2.158 8.032 4.258 205 HE3 LYS 26 HE1 LYS 26 2.807 7.382 5.763 206 HZ1 LYS 26 HZ1 LYS 26 4.830 8.712 5.354 207 HZ2 LYS 26 HZ2 LYS 26 3.447 9.661 5.561 208 HZ3 LYS 26 HZ3 LYS 26 4.076 9.414 4.012 209 HA 4PH 27 HA 4PH 27 5.744 1.048 0.770 210 HB2 4PH 27 HB1 4PH 27 3.345 0.967 -1.048 211 HB3 4PH 27 HB2 4PH 27 3.662 -0.014 0.372 212 HD2 4PH 27 HD2 4PH 27 3.565 -0.028 -3.085 213 HD1 4PH 27 HD1 4PH 27 5.902 -1.483 0.163 214 HE2 4PH 27 HE2 4PH 27 4.455 -1.803 -4.527 215 HE1 4PH 27 HE1 4PH 27 6.791 -3.267 -1.280 216 H33 4PH 27 H33 4PH 27 5.447 -3.903 -4.548 217 H33A 4PH 27 H33A 4PH 27 7.085 -3.298 -4.288 218 H33B 4PH 27 H33B 4PH 27 6.400 -4.512 -3.199 219 H 4PH 27 HN 4PH 27 3.486 2.716 0.465 220 H GLN 28 HN GLN 28 4.631 3.010 -1.981 221 HA GLN 28 HA GLN 28 6.550 2.143 -3.819 222 HB2 GLN 28 HB2 GLN 28 5.051 4.760 -3.642 223 HB3 GLN 28 HB1 GLN 28 6.058 4.302 -5.011 224 HG2 GLN 28 HG2 GLN 28 3.642 2.782 -4.039 225 HG3 GLN 28 HG1 GLN 28 3.674 3.882 -5.412 226 HE21 GLN 28 HE21 GLN 28 3.013 1.060 -5.332 227 HE22 GLN 28 HE22 GLN 28 4.106 0.273 -6.410 228 H LYS 29 HN LYS 29 6.635 4.848 -1.540 229 HA LYS 29 HA LYS 29 9.122 5.871 -2.442 230 HB2 LYS 29 HB2 LYS 29 7.510 7.242 -1.201 231 HB3 LYS 29 HB1 LYS 29 7.736 6.232 0.220 232 HG2 LYS 29 HG2 LYS 29 10.123 6.905 0.254 233 HG3 LYS 29 HG1 LYS 29 9.785 8.011 -1.079 234 HD2 LYS 29 HD2 LYS 29 8.157 9.192 0.312 235 HD3 LYS 29 HD1 LYS 29 8.488 8.080 1.642 236 HE2 LYS 29 HE2 LYS 29 10.457 9.977 0.370 237 HE3 LYS 29 HE1 LYS 29 9.692 10.171 1.946 238 HZ1 LYS 29 HZ1 LYS 29 11.566 8.006 1.163 239 HZ2 LYS 29 HZ2 LYS 29 10.791 8.118 2.659 240 HZ3 LYS 29 HZ3 LYS 29 11.906 9.300 2.196 241 H ASP 30 HN ASP 30 8.198 3.674 0.180 242 HA ASP 30 HA ASP 30 10.794 3.491 1.311 243 HB2 ASP 30 HB2 ASP 30 8.465 2.815 2.303 244 HB3 ASP 30 HB1 ASP 30 8.780 1.269 1.525 245 H LEU 31 HN LEU 31 9.116 1.769 -1.235 246 HA LEU 31 HA LEU 31 10.988 -0.343 -1.542 247 HB2 LEU 31 HB2 LEU 31 8.527 -0.011 -2.440 248 HB3 LEU 31 HB1 LEU 31 9.341 0.711 -3.809 249 HG LEU 31 HG LEU 31 8.754 -1.620 -4.237 250 HD11 LEU 31 HD11 LEU 31 11.724 -1.211 -3.982 251 HD12 LEU 31 HD12 LEU 31 10.719 -0.758 -5.357 252 HD13 LEU 31 HD13 LEU 31 10.937 -2.458 -4.948 253 HD21 LEU 31 HD21 LEU 31 10.624 -2.307 -1.985 254 HD22 LEU 31 HD22 LEU 31 9.737 -3.435 -3.008 255 HD23 LEU 31 HD23 LEU 31 8.864 -2.375 -1.899 256 H ALA 32 HN ALA 32 10.626 2.850 -2.980 257 HA ALA 32 HA ALA 32 12.654 2.688 -4.901 258 HB1 ALA 32 HB1 ALA 32 11.699 5.117 -3.398 259 HB2 ALA 32 HB2 ALA 32 10.962 4.456 -4.856 260 HB3 ALA 32 HB3 ALA 32 12.595 5.120 -4.918 261 H ASP 33 HN ASP 33 12.728 3.571 -1.492 262 HA ASP 33 HA ASP 33 15.490 4.287 -1.456 263 HB2 ASP 33 HB2 ASP 33 13.970 5.108 0.273 264 HB3 ASP 33 HB1 ASP 33 13.667 3.459 0.815 265 HA 4PH 34 HA 4PH 34 15.991 -0.185 -0.210 266 HB2 4PH 34 HB1 4PH 34 13.406 -1.238 -1.365 267 HB3 4PH 34 HB2 4PH 34 13.578 -0.722 0.305 268 HD2 4PH 34 HD2 4PH 34 13.532 -3.502 -1.750 269 HD1 4PH 34 HD1 4PH 34 15.712 -1.836 1.505 270 HE2 4PH 34 HE2 4PH 34 14.285 -5.751 -1.109 271 HE1 4PH 34 HE1 4PH 34 16.467 -4.083 2.155 272 H33 4PH 34 H33 4PH 34 15.089 -7.049 0.653 273 H33A 4PH 34 H33A 4PH 34 16.771 -6.559 0.433 274 H33B 4PH 34 H33B 4PH 34 15.982 -6.356 2.002 275 H 4PH 34 HN 4PH 34 13.755 1.313 -1.260 276 HN1 NH2 35 HN1 NH2 35 17.356 0.622 -1.993 277 HN2 NH2 35 HN2 NH2 35 17.384 -0.268 -3.474
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