NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
616332 | 5lo3 | 34032 | 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 13.884 -7.502 4.479 2 H2 ACE 0 HA2 ACE 0 14.406 -8.046 2.888 3 H3 ACE 0 HA3 ACE 0 12.897 -8.671 3.550 4 HA PRO 1 HA PRO 1 11.267 -5.231 1.047 5 HB2 PRO 1 HB2 PRO 1 8.837 -6.860 1.305 6 HB3 PRO 1 HB1 PRO 1 9.638 -6.272 -0.159 7 HG2 PRO 1 HG2 PRO 1 9.634 -8.864 0.523 8 HG3 PRO 1 HG1 PRO 1 10.983 -8.098 -0.337 9 HD2 PRO 1 HD2 PRO 1 10.762 -8.834 2.544 10 HD3 PRO 1 HD1 PRO 1 12.161 -8.931 1.454 11 HA PRO 2 HA PRO 2 9.221 -3.336 4.480 12 HB2 PRO 2 HB2 PRO 2 7.680 -1.498 3.233 13 HB3 PRO 2 HB1 PRO 2 9.448 -1.375 3.284 14 HG2 PRO 2 HG2 PRO 2 7.684 -2.204 1.060 15 HG3 PRO 2 HG1 PRO 2 9.227 -1.335 1.021 16 HD2 PRO 2 HD2 PRO 2 8.884 -4.044 0.492 17 HD3 PRO 2 HD1 PRO 2 10.421 -3.254 0.879 18 H THR 3 HN THR 3 6.951 -2.558 5.168 19 HA THR 3 HA THR 3 5.205 -4.752 5.253 20 HB THR 3 HB THR 3 3.553 -2.903 6.080 21 HG1 THR 3 HG1 THR 3 4.616 -1.088 5.328 22 HG21 THR 3 HG21 THR 3 6.126 -3.488 7.548 23 HG22 THR 3 HG22 THR 3 4.675 -4.491 7.559 24 HG23 THR 3 HG23 THR 3 4.641 -2.881 8.278 25 H LYS 4 HN LYS 4 4.362 -5.497 3.371 26 HA LYS 4 HA LYS 4 3.267 -3.621 1.452 27 HB2 LYS 4 HB2 LYS 4 2.928 -5.591 0.029 28 HB3 LYS 4 HB1 LYS 4 4.593 -5.399 0.547 29 HG2 LYS 4 HG2 LYS 4 4.263 -7.146 2.228 30 HG3 LYS 4 HG1 LYS 4 2.592 -7.342 1.679 31 HD2 LYS 4 HD2 LYS 4 3.568 -7.712 -0.629 32 HD3 LYS 4 HD1 LYS 4 5.132 -7.889 0.170 33 HE2 LYS 4 HE2 LYS 4 2.679 -9.547 0.751 34 HE3 LYS 4 HE1 LYS 4 4.037 -10.057 -0.248 35 HZ1 LYS 4 HZ1 LYS 4 5.480 -9.871 1.676 36 HZ2 LYS 4 HZ2 LYS 4 4.204 -10.934 1.993 37 HZ3 LYS 4 HZ3 LYS 4 4.181 -9.372 2.636 38 HA PRO 5 HA PRO 5 -0.755 -4.128 3.241 39 HB2 PRO 5 HB2 PRO 5 -2.069 -2.442 1.586 40 HB3 PRO 5 HB1 PRO 5 -0.968 -1.857 2.847 41 HG2 PRO 5 HG2 PRO 5 -0.523 -2.106 -0.076 42 HG3 PRO 5 HG1 PRO 5 0.029 -0.855 1.053 43 HD2 PRO 5 HD2 PRO 5 1.594 -2.927 0.130 44 HD3 PRO 5 HD1 PRO 5 1.892 -2.019 1.624 45 H THR 6 HN THR 6 -2.785 -5.030 2.701 46 HA THR 6 HA THR 6 -2.714 -6.979 0.624 47 HB THR 6 HB THR 6 -3.895 -7.432 2.719 48 HG1 THR 6 HG1 THR 6 -4.956 -8.707 1.414 49 HG21 THR 6 HG21 THR 6 -6.026 -6.354 3.235 50 HG22 THR 6 HG22 THR 6 -5.846 -5.307 1.828 51 HG23 THR 6 HG23 THR 6 -4.722 -5.169 3.178 52 H LYS 7 HN LYS 7 -3.976 -7.095 -1.236 53 HA LYS 7 HA LYS 7 -4.378 -4.546 -2.497 54 HB2 LYS 7 HB2 LYS 7 -4.917 -7.320 -3.565 55 HB3 LYS 7 HB1 LYS 7 -4.797 -5.844 -4.512 56 HG2 LYS 7 HG2 LYS 7 -2.570 -7.121 -2.937 57 HG3 LYS 7 HG1 LYS 7 -2.764 -7.161 -4.690 58 HD2 LYS 7 HD2 LYS 7 -2.595 -4.698 -4.728 59 HD3 LYS 7 HD1 LYS 7 -2.319 -4.710 -2.988 60 HE2 LYS 7 HE2 LYS 7 -0.222 -4.513 -4.239 61 HE3 LYS 7 HE1 LYS 7 -0.284 -5.997 -3.290 62 HZ1 LYS 7 HZ1 LYS 7 0.590 -6.318 -5.551 63 HZ2 LYS 7 HZ2 LYS 7 -0.896 -5.831 -6.194 64 HZ3 LYS 7 HZ3 LYS 7 -0.797 -7.238 -5.259 65 HA PRO 8 HA PRO 8 -8.742 -4.493 -1.550 66 HB2 PRO 8 HB2 PRO 8 -9.081 -2.159 -3.173 67 HB3 PRO 8 HB1 PRO 8 -8.964 -2.247 -1.409 68 HG2 PRO 8 HG2 PRO 8 -7.101 -1.082 -3.067 69 HG3 PRO 8 HG1 PRO 8 -6.816 -1.606 -1.399 70 HD2 PRO 8 HD2 PRO 8 -6.056 -2.933 -3.946 71 HD3 PRO 8 HD1 PRO 8 -5.231 -2.927 -2.373 72 H GLY 9 HN GLY 9 -9.452 -6.267 -2.707 73 HA2 GLY 9 HA2 GLY 9 -10.145 -5.827 -5.525 74 HA3 GLY 9 HA1 GLY 9 -10.132 -7.379 -4.710 75 H ASP 10 HN ASP 10 -11.702 -7.581 -2.919 76 HA ASP 10 HA ASP 10 -14.319 -6.732 -3.816 77 HB2 ASP 10 HB2 ASP 10 -14.073 -9.037 -3.114 78 HB3 ASP 10 HB1 ASP 10 -13.431 -8.534 -1.555 79 H ASN 11 HN ASN 11 -12.028 -5.957 -1.406 80 HA ASN 11 HA ASN 11 -13.927 -4.355 0.137 81 HB2 ASN 11 HB2 ASN 11 -11.011 -4.965 0.682 82 HB3 ASN 11 HB1 ASN 11 -12.112 -4.131 1.772 83 HD21 ASN 11 HD21 ASN 11 -13.739 -5.308 2.813 84 HD22 ASN 11 HD22 ASN 11 -13.671 -7.032 2.937 85 H ALA 12 HN ALA 12 -12.898 -3.728 -2.588 86 HA ALA 12 HA ALA 12 -10.985 -1.613 -2.356 87 HB1 ALA 12 HB1 ALA 12 -12.703 -2.448 -4.673 88 HB2 ALA 12 HB2 ALA 12 -11.083 -3.046 -4.309 89 HB3 ALA 12 HB3 ALA 12 -11.323 -1.354 -4.751 90 H THR 13 HN THR 13 -13.466 -1.223 -0.866 91 HA THR 13 HA THR 13 -15.085 0.760 -2.038 92 HB THR 13 HB THR 13 -15.598 1.429 0.323 93 HG1 THR 13 HG1 THR 13 -14.650 -0.021 1.950 94 HG21 THR 13 HG21 THR 13 -15.678 -1.536 -0.239 95 HG22 THR 13 HG22 THR 13 -16.877 -0.346 -0.745 96 HG23 THR 13 HG23 THR 13 -16.648 -0.692 0.968 97 HA PRO 14 HA PRO 14 -12.561 4.392 -2.270 98 HB2 PRO 14 HB2 PRO 14 -14.742 5.765 -0.760 99 HB3 PRO 14 HB1 PRO 14 -13.987 6.208 -2.302 100 HG2 PRO 14 HG2 PRO 14 -16.410 5.153 -2.244 101 HG3 PRO 14 HG1 PRO 14 -15.248 4.724 -3.515 102 HD2 PRO 14 HD2 PRO 14 -16.131 3.140 -1.157 103 HD3 PRO 14 HD1 PRO 14 -15.674 2.596 -2.784 104 H GLU 15 HN GLU 15 -14.064 3.534 0.769 105 HA GLU 15 HA GLU 15 -12.521 5.183 2.467 106 HB2 GLU 15 HB2 GLU 15 -13.920 2.587 3.079 107 HB3 GLU 15 HB1 GLU 15 -13.399 3.782 4.255 108 HG2 GLU 15 HG2 GLU 15 -14.969 5.387 3.394 109 HG3 GLU 15 HG1 GLU 15 -15.425 4.292 2.091 110 H LYS 16 HN LYS 16 -12.309 1.678 1.809 111 HA LYS 16 HA LYS 16 -9.886 1.426 3.316 112 HB2 LYS 16 HB2 LYS 16 -11.669 -0.360 2.971 113 HB3 LYS 16 HB1 LYS 16 -10.996 -0.585 1.366 114 HG2 LYS 16 HG2 LYS 16 -8.883 -1.265 2.281 115 HG3 LYS 16 HG1 LYS 16 -9.423 -0.880 3.917 116 HD2 LYS 16 HD2 LYS 16 -11.213 -2.590 3.660 117 HD3 LYS 16 HD1 LYS 16 -10.511 -3.027 2.102 118 HE2 LYS 16 HE2 LYS 16 -9.027 -3.124 4.721 119 HE3 LYS 16 HE1 LYS 16 -9.834 -4.507 3.987 120 HZ1 LYS 16 HZ1 LYS 16 -7.486 -4.496 3.479 121 HZ2 LYS 16 HZ2 LYS 16 -7.603 -2.962 2.783 122 HZ3 LYS 16 HZ3 LYS 16 -8.383 -4.278 2.064 123 H LEU 17 HN LEU 17 -10.732 1.836 -0.037 124 HA LEU 17 HA LEU 17 -8.268 1.258 -1.216 125 HB2 LEU 17 HB2 LEU 17 -10.345 1.589 -2.467 126 HB3 LEU 17 HB1 LEU 17 -10.363 3.278 -2.009 127 HG LEU 17 HG LEU 17 -8.256 3.600 -3.304 128 HD11 LEU 17 HD11 LEU 17 -7.751 1.815 -4.998 129 HD12 LEU 17 HD12 LEU 17 -8.771 0.731 -4.051 130 HD13 LEU 17 HD13 LEU 17 -7.314 1.422 -3.338 131 HD21 LEU 17 HD21 LEU 17 -10.402 4.164 -4.261 132 HD22 LEU 17 HD22 LEU 17 -10.633 2.496 -4.787 133 HD23 LEU 17 HD23 LEU 17 -9.352 3.477 -5.502 134 H ALA 18 HN ALA 18 -9.507 4.197 0.293 135 HA ALA 18 HA ALA 18 -7.278 5.841 -0.330 136 HB1 ALA 18 HB1 ALA 18 -8.145 7.341 1.392 137 HB2 ALA 18 HB2 ALA 18 -9.247 6.081 1.947 138 HB3 ALA 18 HB3 ALA 18 -9.439 6.774 0.337 139 H LYS 19 HN LYS 19 -8.075 3.725 2.377 140 HA LYS 19 HA LYS 19 -5.876 4.281 4.031 141 HB2 LYS 19 HB2 LYS 19 -7.873 2.911 4.660 142 HB3 LYS 19 HB1 LYS 19 -7.263 1.620 3.638 143 HG2 LYS 19 HG2 LYS 19 -5.198 1.602 5.072 144 HG3 LYS 19 HG1 LYS 19 -6.046 2.697 6.167 145 HD2 LYS 19 HD2 LYS 19 -7.885 0.991 6.290 146 HD3 LYS 19 HD1 LYS 19 -6.836 -0.108 5.396 147 HE2 LYS 19 HE2 LYS 19 -6.619 -0.613 7.718 148 HE3 LYS 19 HE1 LYS 19 -5.131 0.177 7.195 149 HZ1 LYS 19 HZ1 LYS 19 -5.924 2.241 8.153 150 HZ2 LYS 19 HZ2 LYS 19 -5.912 1.026 9.326 151 HZ3 LYS 19 HZ3 LYS 19 -7.371 1.506 8.622 152 HN1 0A1 20 HN 0A1 20 -6.333 1.935 1.441 153 HA 0A1 20 HA 0A1 20 -3.805 0.745 1.457 154 HBC1 0A1 20 HB1 0A1 20 -5.755 1.225 -0.806 155 HBC2 0A1 20 HB2 0A1 20 -5.684 -0.188 0.233 156 HD1 0A1 20 HD1 0A1 20 -4.681 1.188 -2.854 157 HD2 0A1 20 HD2 0A1 20 -3.478 -1.575 0.144 158 HE1 0A1 20 HE1 0A1 20 -3.236 0.066 -4.484 159 HE2 0A1 20 HE2 0A1 20 -2.026 -2.715 -1.481 160 HMC1 0A1 20 HM1 0A1 20 -2.072 -2.831 -5.878 161 HMC2 0A1 20 HM2 0A1 20 -1.730 -1.099 -5.830 162 HMC3 0A1 20 HM3 0A1 20 -3.291 -1.699 -5.282 163 H GLN 21 HN GLN 21 -5.012 3.531 -0.386 164 HA GLN 21 HA GLN 21 -2.631 4.089 -1.772 165 HB2 GLN 21 HB2 GLN 21 -4.908 5.892 -0.949 166 HB3 GLN 21 HB1 GLN 21 -3.617 6.381 -2.036 167 HG2 GLN 21 HG2 GLN 21 -5.545 4.124 -2.494 168 HG3 GLN 21 HG1 GLN 21 -5.619 5.716 -3.248 169 HE21 GLN 21 HE21 GLN 21 -5.332 3.045 -4.440 170 HE22 GLN 21 HE22 GLN 21 -3.883 3.098 -5.379 171 H ALA 22 HN ALA 22 -3.856 5.239 1.324 172 HA ALA 22 HA ALA 22 -1.769 7.091 1.825 173 HB1 ALA 22 HB1 ALA 22 -2.573 7.111 4.124 174 HB2 ALA 22 HB2 ALA 22 -3.532 5.664 3.815 175 HB3 ALA 22 HB3 ALA 22 -3.925 7.173 2.994 176 H ASP 23 HN ASP 23 -2.098 3.662 2.343 177 HA ASP 23 HA ASP 23 0.194 3.458 4.060 178 HB2 ASP 23 HB2 ASP 23 -1.786 1.857 4.064 179 HB3 ASP 23 HB1 ASP 23 -1.139 1.201 2.563 180 H LEU 24 HN LEU 24 -0.507 3.175 0.652 181 HA LEU 24 HA LEU 24 1.905 2.047 -0.218 182 HB2 LEU 24 HB2 LEU 24 0.070 4.013 -1.573 183 HB3 LEU 24 HB1 LEU 24 1.434 3.253 -2.369 184 HG LEU 24 HG LEU 24 -1.005 1.853 -1.278 185 HD11 LEU 24 HD11 LEU 24 -1.427 1.333 -3.626 186 HD12 LEU 24 HD12 LEU 24 -0.015 2.284 -4.089 187 HD13 LEU 24 HD13 LEU 24 -1.404 3.073 -3.341 188 HD21 LEU 24 HD21 LEU 24 0.939 0.446 -0.968 189 HD22 LEU 24 HD22 LEU 24 1.447 0.734 -2.631 190 HD23 LEU 24 HD23 LEU 24 -0.033 -0.167 -2.304 191 H ALA 25 HN ALA 25 1.107 5.244 0.859 192 HA ALA 25 HA ALA 25 3.289 6.664 -0.165 193 HB1 ALA 25 HB1 ALA 25 2.845 8.282 1.603 194 HB2 ALA 25 HB2 ALA 25 1.833 7.102 2.438 195 HB3 ALA 25 HB3 ALA 25 1.339 7.731 0.867 196 H LYS 26 HN LYS 26 2.972 4.506 2.520 197 HA LYS 26 HA LYS 26 5.655 5.074 3.496 198 HB2 LYS 26 HB2 LYS 26 3.560 3.114 4.449 199 HB3 LYS 26 HB1 LYS 26 5.106 3.396 5.230 200 HG2 LYS 26 HG2 LYS 26 2.904 5.419 4.893 201 HG3 LYS 26 HG1 LYS 26 3.313 4.565 6.380 202 HD2 LYS 26 HD2 LYS 26 5.590 5.590 6.249 203 HD3 LYS 26 HD1 LYS 26 5.019 6.552 4.886 204 HE2 LYS 26 HE2 LYS 26 3.918 6.595 7.693 205 HE3 LYS 26 HE1 LYS 26 4.913 7.840 6.942 206 HZ1 LYS 26 HZ1 LYS 26 3.145 8.225 5.335 207 HZ2 LYS 26 HZ2 LYS 26 2.584 8.446 6.914 208 HZ3 LYS 26 HZ3 LYS 26 2.193 7.037 6.069 209 HN1 0A1 27 HN 0A1 27 3.809 2.406 2.067 210 HA 0A1 27 HA 0A1 27 5.875 0.502 2.084 211 HBC1 0A1 27 HB1 0A1 27 3.411 0.753 0.358 212 HBC2 0A1 27 HB2 0A1 27 3.622 -0.245 1.791 213 HD1 0A1 27 HD1 0A1 27 3.595 -0.263 -1.714 214 HD2 0A1 27 HD2 0A1 27 5.582 -2.027 1.605 215 HE1 0A1 27 HE1 0A1 27 4.296 -2.128 -3.138 216 HE2 0A1 27 HE2 0A1 27 6.283 -3.912 0.190 217 HMC1 0A1 27 HM1 0A1 27 4.579 -5.545 -3.433 218 HMC2 0A1 27 HM2 0A1 27 5.030 -4.072 -4.296 219 HMC3 0A1 27 HM3 0A1 27 3.794 -4.009 -3.043 220 H GLN 28 HN GLN 28 4.708 2.520 -0.623 221 HA GLN 28 HA GLN 28 6.519 1.437 -2.489 222 HB2 GLN 28 HB2 GLN 28 4.998 4.043 -2.534 223 HB3 GLN 28 HB1 GLN 28 5.866 3.373 -3.909 224 HG2 GLN 28 HG2 GLN 28 4.422 1.399 -3.850 225 HG3 GLN 28 HG1 GLN 28 3.543 2.093 -2.489 226 HE21 GLN 28 HE21 GLN 28 2.584 1.326 -5.119 227 HE22 GLN 28 HE22 GLN 28 1.881 2.749 -5.807 228 H LYS 29 HN LYS 29 6.849 3.932 -0.140 229 HA LYS 29 HA LYS 29 9.048 5.305 -1.207 230 HB2 LYS 29 HB2 LYS 29 7.791 6.252 0.599 231 HB3 LYS 29 HB1 LYS 29 8.094 4.852 1.619 232 HG2 LYS 29 HG2 LYS 29 10.436 5.413 1.730 233 HG3 LYS 29 HG1 LYS 29 10.176 6.787 0.657 234 HD2 LYS 29 HD2 LYS 29 8.861 7.915 2.281 235 HD3 LYS 29 HD1 LYS 29 8.760 6.474 3.295 236 HE2 LYS 29 HE2 LYS 29 11.282 8.009 2.680 237 HE3 LYS 29 HE1 LYS 29 10.357 8.122 4.177 238 HZ1 LYS 29 HZ1 LYS 29 12.194 6.627 4.475 239 HZ2 LYS 29 HZ2 LYS 29 11.738 5.707 3.136 240 HZ3 LYS 29 HZ3 LYS 29 10.760 5.732 4.514 241 H ASP 30 HN ASP 30 8.971 2.760 1.309 242 HA ASP 30 HA ASP 30 11.779 2.326 1.242 243 HB2 ASP 30 HB2 ASP 30 10.295 1.735 3.169 244 HB3 ASP 30 HB1 ASP 30 9.643 0.415 2.206 245 H LEU 31 HN LEU 31 9.047 0.931 -0.424 246 HA LEU 31 HA LEU 31 10.298 -1.339 -1.475 247 HB2 LEU 31 HB2 LEU 31 7.825 -0.809 -1.385 248 HB3 LEU 31 HB1 LEU 31 8.069 0.257 -2.740 249 HG LEU 31 HG LEU 31 7.066 -2.021 -3.214 250 HD11 LEU 31 HD11 LEU 31 9.543 -1.211 -4.702 251 HD12 LEU 31 HD12 LEU 31 7.912 -0.595 -4.958 252 HD13 LEU 31 HD13 LEU 31 8.279 -2.283 -5.305 253 HD21 LEU 31 HD21 LEU 31 8.458 -3.922 -3.373 254 HD22 LEU 31 HD22 LEU 31 8.686 -3.263 -1.753 255 HD23 LEU 31 HD23 LEU 31 9.904 -2.989 -3.004 256 H ALA 32 HN ALA 32 10.062 1.977 -2.685 257 HA ALA 32 HA ALA 32 11.261 1.525 -5.198 258 HB1 ALA 32 HB1 ALA 32 10.010 3.567 -4.629 259 HB2 ALA 32 HB2 ALA 32 11.609 3.920 -5.283 260 HB3 ALA 32 HB3 ALA 32 11.317 4.049 -3.548 261 H ASP 33 HN ASP 33 12.604 2.210 -2.018 262 HA ASP 33 HA ASP 33 15.304 2.490 -2.882 263 HB2 ASP 33 HB2 ASP 33 14.492 3.345 -0.702 264 HB3 ASP 33 HB1 ASP 33 14.232 1.690 -0.162 265 HN1 0A1 34 HN 0A1 34 13.371 -0.163 -1.610 266 HA 0A1 34 HA 0A1 34 15.362 -2.133 -1.511 267 HBC1 0A1 34 HB1 0A1 34 12.403 -2.466 -1.990 268 HBC2 0A1 34 HB2 0A1 34 13.155 -2.303 -0.412 269 HD1 0A1 34 HD1 0A1 34 11.888 -4.595 -2.707 270 HD2 0A1 34 HD2 0A1 34 15.120 -4.073 0.009 271 HE1 0A1 34 HE1 0A1 34 12.193 -7.030 -2.612 272 HE2 0A1 34 HE2 0A1 34 15.436 -6.500 0.116 273 HMC1 0A1 34 HM1 0A1 34 14.737 -8.211 0.725 274 HMC2 0A1 34 HM2 0A1 34 15.943 -8.413 -0.549 275 HMC3 0A1 34 HM3 0A1 34 14.921 -9.768 -0.089 276 HN1 NH2 35 HN1 NH2 35 13.733 -1.401 -3.523 277 HN2 NH2 35 HN2 NH2 35 13.457 -1.421 -5.228 Start of MODEL 2 1 H1 ACE 0 HA1 ACE 0 14.707 -6.747 2.928 2 H2 ACE 0 HA2 ACE 0 14.401 -7.427 1.330 3 H3 ACE 0 HA3 ACE 0 13.535 -8.084 2.717 4 HA PRO 1 HA PRO 1 10.964 -4.921 0.594 5 HB2 PRO 1 HB2 PRO 1 8.746 -6.749 0.790 6 HB3 PRO 1 HB1 PRO 1 9.585 -6.174 -0.656 7 HG2 PRO 1 HG2 PRO 1 9.652 -8.754 0.276 8 HG3 PRO 1 HG1 PRO 1 10.825 -8.030 -0.836 9 HD2 PRO 1 HD2 PRO 1 11.065 -8.568 2.070 10 HD3 PRO 1 HD1 PRO 1 12.315 -8.555 0.809 11 HA PRO 2 HA PRO 2 9.187 -3.536 4.411 12 HB2 PRO 2 HB2 PRO 2 7.566 -1.592 3.399 13 HB3 PRO 2 HB1 PRO 2 9.324 -1.407 3.541 14 HG2 PRO 2 HG2 PRO 2 7.684 -2.039 1.151 15 HG3 PRO 2 HG1 PRO 2 9.130 -1.025 1.298 16 HD2 PRO 2 HD2 PRO 2 9.165 -3.569 0.318 17 HD3 PRO 2 HD1 PRO 2 10.554 -2.796 1.104 18 H THR 3 HN THR 3 6.891 -2.889 5.191 19 HA THR 3 HA THR 3 5.226 -5.136 5.019 20 HB THR 3 HB THR 3 3.545 -3.616 6.173 21 HG1 THR 3 HG1 THR 3 4.610 -1.674 5.210 22 HG21 THR 3 HG21 THR 3 6.317 -3.836 7.344 23 HG22 THR 3 HG22 THR 3 5.057 -5.065 7.424 24 HG23 THR 3 HG23 THR 3 4.843 -3.526 8.258 25 H LYS 4 HN LYS 4 4.497 -5.630 2.994 26 HA LYS 4 HA LYS 4 3.310 -3.627 1.319 27 HB2 LYS 4 HB2 LYS 4 3.114 -5.287 -0.338 28 HB3 LYS 4 HB1 LYS 4 4.629 -5.618 0.470 29 HG2 LYS 4 HG2 LYS 4 2.062 -7.082 1.028 30 HG3 LYS 4 HG1 LYS 4 3.291 -7.629 -0.108 31 HD2 LYS 4 HD2 LYS 4 4.924 -7.678 1.756 32 HD3 LYS 4 HD1 LYS 4 3.618 -7.243 2.865 33 HE2 LYS 4 HE2 LYS 4 4.018 -9.641 2.885 34 HE3 LYS 4 HE1 LYS 4 2.415 -9.265 2.262 35 HZ1 LYS 4 HZ1 LYS 4 3.445 -10.958 0.926 36 HZ2 LYS 4 HZ2 LYS 4 4.797 -9.983 0.648 37 HZ3 LYS 4 HZ3 LYS 4 3.296 -9.545 0.011 38 HA PRO 5 HA PRO 5 -0.771 -4.237 2.986 39 HB2 PRO 5 HB2 PRO 5 -2.052 -2.482 1.384 40 HB3 PRO 5 HB1 PRO 5 -0.991 -1.945 2.700 41 HG2 PRO 5 HG2 PRO 5 -0.459 -2.058 -0.218 42 HG3 PRO 5 HG1 PRO 5 0.036 -0.847 0.980 43 HD2 PRO 5 HD2 PRO 5 1.667 -2.851 0.021 44 HD3 PRO 5 HD1 PRO 5 1.899 -2.008 1.565 45 H THR 6 HN THR 6 -2.430 -5.577 2.470 46 HA THR 6 HA THR 6 -2.359 -7.116 0.106 47 HB THR 6 HB THR 6 -3.330 -8.055 2.107 48 HG1 THR 6 HG1 THR 6 -4.582 -9.157 0.835 49 HG21 THR 6 HG21 THR 6 -5.478 -5.950 1.869 50 HG22 THR 6 HG22 THR 6 -4.226 -6.012 3.105 51 HG23 THR 6 HG23 THR 6 -5.453 -7.273 3.034 52 H LYS 7 HN LYS 7 -3.659 -7.055 -1.722 53 HA LYS 7 HA LYS 7 -4.320 -4.359 -2.479 54 HB2 LYS 7 HB2 LYS 7 -4.572 -6.851 -4.164 55 HB3 LYS 7 HB1 LYS 7 -4.447 -5.189 -4.726 56 HG2 LYS 7 HG2 LYS 7 -2.303 -6.868 -3.448 57 HG3 LYS 7 HG1 LYS 7 -2.335 -6.207 -5.083 58 HD2 LYS 7 HD2 LYS 7 -2.119 -3.963 -4.231 59 HD3 LYS 7 HD1 LYS 7 -2.261 -4.539 -2.571 60 HE2 LYS 7 HE2 LYS 7 0.047 -4.117 -2.995 61 HE3 LYS 7 HE1 LYS 7 -0.176 -5.863 -2.932 62 HZ1 LYS 7 HZ1 LYS 7 -0.188 -5.903 -5.348 63 HZ2 LYS 7 HZ2 LYS 7 1.245 -5.226 -4.768 64 HZ3 LYS 7 HZ3 LYS 7 0.037 -4.230 -5.401 65 HA PRO 8 HA PRO 8 -8.605 -4.794 -1.466 66 HB2 PRO 8 HB2 PRO 8 -9.116 -2.445 -3.128 67 HB3 PRO 8 HB1 PRO 8 -9.220 -2.613 -1.368 68 HG2 PRO 8 HG2 PRO 8 -7.325 -1.139 -2.580 69 HG3 PRO 8 HG1 PRO 8 -7.068 -1.972 -1.035 70 HD2 PRO 8 HD2 PRO 8 -6.175 -2.759 -3.773 71 HD3 PRO 8 HD1 PRO 8 -5.325 -2.888 -2.220 72 H GLY 9 HN GLY 9 -9.559 -6.467 -2.461 73 HA2 GLY 9 HA2 GLY 9 -10.201 -6.231 -5.317 74 HA3 GLY 9 HA1 GLY 9 -10.292 -7.705 -4.368 75 H ASP 10 HN ASP 10 -11.874 -7.597 -2.546 76 HA ASP 10 HA ASP 10 -14.421 -6.661 -3.595 77 HB2 ASP 10 HB2 ASP 10 -14.428 -8.939 -2.851 78 HB3 ASP 10 HB1 ASP 10 -13.689 -8.501 -1.316 79 H ASN 11 HN ASN 11 -12.177 -5.997 -1.090 80 HA ASN 11 HA ASN 11 -14.029 -4.280 0.372 81 HB2 ASN 11 HB2 ASN 11 -12.278 -4.110 2.042 82 HB3 ASN 11 HB1 ASN 11 -12.512 -5.801 1.618 83 HD21 ASN 11 HD21 ASN 11 -10.216 -4.494 2.802 84 HD22 ASN 11 HD22 ASN 11 -8.882 -4.804 1.747 85 H ALA 12 HN ALA 12 -12.948 -3.768 -2.349 86 HA ALA 12 HA ALA 12 -10.998 -1.685 -2.140 87 HB1 ALA 12 HB1 ALA 12 -12.662 -2.544 -4.485 88 HB2 ALA 12 HB2 ALA 12 -11.098 -3.223 -4.035 89 HB3 ALA 12 HB3 ALA 12 -11.218 -1.536 -4.540 90 H THR 13 HN THR 13 -13.546 -1.236 -0.760 91 HA THR 13 HA THR 13 -15.035 0.795 -2.041 92 HB THR 13 HB THR 13 -15.538 1.511 0.368 93 HG1 THR 13 HG1 THR 13 -14.873 0.027 1.966 94 HG21 THR 13 HG21 THR 13 -16.075 -1.352 -0.421 95 HG22 THR 13 HG22 THR 13 -17.018 0.054 -0.916 96 HG23 THR 13 HG23 THR 13 -16.973 -0.424 0.780 97 HA PRO 14 HA PRO 14 -12.367 4.250 -2.149 98 HB2 PRO 14 HB2 PRO 14 -14.059 6.234 -1.153 99 HB3 PRO 14 HB1 PRO 14 -13.992 5.692 -2.839 100 HG2 PRO 14 HG2 PRO 14 -15.919 4.983 -0.707 101 HG3 PRO 14 HG1 PRO 14 -16.172 5.170 -2.453 102 HD2 PRO 14 HD2 PRO 14 -16.040 2.752 -1.265 103 HD3 PRO 14 HD1 PRO 14 -15.466 3.025 -2.918 104 H GLU 15 HN GLU 15 -14.155 3.691 0.820 105 HA GLU 15 HA GLU 15 -12.676 5.355 2.534 106 HB2 GLU 15 HB2 GLU 15 -14.141 2.784 3.115 107 HB3 GLU 15 HB1 GLU 15 -13.588 3.922 4.329 108 HG2 GLU 15 HG2 GLU 15 -15.094 5.603 3.529 109 HG3 GLU 15 HG1 GLU 15 -15.555 4.594 2.159 110 H LYS 16 HN LYS 16 -12.340 1.906 1.749 111 HA LYS 16 HA LYS 16 -10.000 1.638 3.421 112 HB2 LYS 16 HB2 LYS 16 -11.872 -0.119 2.835 113 HB3 LYS 16 HB1 LYS 16 -10.880 -0.418 1.418 114 HG2 LYS 16 HG2 LYS 16 -9.859 -0.604 4.242 115 HG3 LYS 16 HG1 LYS 16 -10.503 -1.971 3.339 116 HD2 LYS 16 HD2 LYS 16 -8.749 -1.702 1.664 117 HD3 LYS 16 HD1 LYS 16 -8.119 -0.300 2.536 118 HE2 LYS 16 HE2 LYS 16 -7.687 -1.733 4.486 119 HE3 LYS 16 HE1 LYS 16 -8.277 -3.125 3.582 120 HZ1 LYS 16 HZ1 LYS 16 -6.485 -2.775 1.983 121 HZ2 LYS 16 HZ2 LYS 16 -5.882 -3.043 3.539 122 HZ3 LYS 16 HZ3 LYS 16 -5.903 -1.479 2.900 123 H LEU 17 HN LEU 17 -10.769 2.022 0.033 124 HA LEU 17 HA LEU 17 -8.306 1.341 -1.090 125 HB2 LEU 17 HB2 LEU 17 -10.402 1.630 -2.343 126 HB3 LEU 17 HB1 LEU 17 -10.341 3.353 -2.039 127 HG LEU 17 HG LEU 17 -8.211 3.443 -3.352 128 HD11 LEU 17 HD11 LEU 17 -8.923 0.565 -3.866 129 HD12 LEU 17 HD12 LEU 17 -7.410 1.213 -3.229 130 HD13 LEU 17 HD13 LEU 17 -7.854 1.500 -4.908 131 HD21 LEU 17 HD21 LEU 17 -9.320 3.307 -5.504 132 HD22 LEU 17 HD22 LEU 17 -10.392 4.028 -4.303 133 HD23 LEU 17 HD23 LEU 17 -10.619 2.349 -4.794 134 H ALA 18 HN ALA 18 -9.513 4.452 0.118 135 HA ALA 18 HA ALA 18 -7.228 5.965 -0.602 136 HB1 ALA 18 HB1 ALA 18 -8.066 7.634 0.972 137 HB2 ALA 18 HB2 ALA 18 -9.205 6.457 1.626 138 HB3 ALA 18 HB3 ALA 18 -9.367 7.009 -0.042 139 H LYS 19 HN LYS 19 -8.099 4.137 2.279 140 HA LYS 19 HA LYS 19 -5.876 4.797 3.877 141 HB2 LYS 19 HB2 LYS 19 -7.933 3.682 4.697 142 HB3 LYS 19 HB1 LYS 19 -7.489 2.236 3.806 143 HG2 LYS 19 HG2 LYS 19 -5.476 2.017 5.194 144 HG3 LYS 19 HG1 LYS 19 -5.971 3.444 6.109 145 HD2 LYS 19 HD2 LYS 19 -8.054 2.289 6.738 146 HD3 LYS 19 HD1 LYS 19 -7.509 0.857 5.866 147 HE2 LYS 19 HE2 LYS 19 -5.585 0.675 7.357 148 HE3 LYS 19 HE1 LYS 19 -6.109 2.120 8.219 149 HZ1 LYS 19 HZ1 LYS 19 -6.756 0.115 9.389 150 HZ2 LYS 19 HZ2 LYS 19 -7.618 -0.431 8.042 151 HZ3 LYS 19 HZ3 LYS 19 -8.125 0.954 8.865 152 HN1 0A1 20 HN 0A1 20 -6.458 2.238 1.531 153 HA 0A1 20 HA 0A1 20 -3.999 0.901 1.715 154 HBC1 0A1 20 HB1 0A1 20 -6.079 1.191 -0.440 155 HBC2 0A1 20 HB2 0A1 20 -5.757 -0.194 0.591 156 HD1 0A1 20 HD1 0A1 20 -5.217 1.269 -2.583 157 HD2 0A1 20 HD2 0A1 20 -3.518 -1.443 0.218 158 HE1 0A1 20 HE1 0A1 20 -3.905 0.250 -4.384 159 HE2 0A1 20 HE2 0A1 20 -2.190 -2.475 -1.579 160 HMC1 0A1 20 HM1 0A1 20 -2.793 -2.646 -5.887 161 HMC2 0A1 20 HM2 0A1 20 -2.589 -0.894 -5.944 162 HMC3 0A1 20 HM3 0A1 20 -3.992 -1.585 -5.142 163 H GLN 21 HN GLN 21 -5.037 3.591 -0.355 164 HA GLN 21 HA GLN 21 -2.625 3.904 -1.769 165 HB2 GLN 21 HB2 GLN 21 -4.790 5.884 -1.066 166 HB3 GLN 21 HB1 GLN 21 -3.454 6.251 -2.147 167 HG2 GLN 21 HG2 GLN 21 -4.167 4.436 -3.624 168 HG3 GLN 21 HG1 GLN 21 -5.518 4.109 -2.539 169 HE21 GLN 21 HE21 GLN 21 -7.254 5.491 -2.497 170 HE22 GLN 21 HE22 GLN 21 -7.506 6.722 -3.683 171 H ALA 22 HN ALA 22 -3.793 5.341 1.225 172 HA ALA 22 HA ALA 22 -1.620 7.066 1.683 173 HB1 ALA 22 HB1 ALA 22 -3.733 7.262 2.888 174 HB2 ALA 22 HB2 ALA 22 -2.377 7.124 4.008 175 HB3 ALA 22 HB3 ALA 22 -3.417 5.732 3.706 176 H ASP 23 HN ASP 23 -2.173 3.694 2.564 177 HA ASP 23 HA ASP 23 0.216 3.405 4.076 178 HB2 ASP 23 HB2 ASP 23 -1.789 1.882 4.213 179 HB3 ASP 23 HB1 ASP 23 -1.302 1.208 2.659 180 H LEU 24 HN LEU 24 -0.601 3.027 0.683 181 HA LEU 24 HA LEU 24 1.762 1.789 -0.182 182 HB2 LEU 24 HB2 LEU 24 -0.171 3.623 -1.560 183 HB3 LEU 24 HB1 LEU 24 1.245 2.994 -2.378 184 HG LEU 24 HG LEU 24 -0.997 1.341 -1.216 185 HD11 LEU 24 HD11 LEU 24 -1.640 2.563 -3.214 186 HD12 LEU 24 HD12 LEU 24 -1.492 0.838 -3.554 187 HD13 LEU 24 HD13 LEU 24 -0.220 1.951 -4.059 188 HD21 LEU 24 HD21 LEU 24 1.475 0.537 -2.748 189 HD22 LEU 24 HD22 LEU 24 0.129 -0.532 -2.356 190 HD23 LEU 24 HD23 LEU 24 1.113 0.155 -1.065 191 H ALA 25 HN ALA 25 1.021 5.133 0.552 192 HA ALA 25 HA ALA 25 3.292 6.292 -0.623 193 HB1 ALA 25 HB1 ALA 25 2.873 8.202 0.835 194 HB2 ALA 25 HB2 ALA 25 1.762 7.228 1.798 195 HB3 ALA 25 HB3 ALA 25 1.373 7.610 0.121 196 H LYS 26 HN LYS 26 2.846 4.487 2.261 197 HA LYS 26 HA LYS 26 5.452 5.190 3.342 198 HB2 LYS 26 HB2 LYS 26 3.517 3.099 4.348 199 HB3 LYS 26 HB1 LYS 26 4.838 3.843 5.230 200 HG2 LYS 26 HG2 LYS 26 2.322 5.219 4.316 201 HG3 LYS 26 HG1 LYS 26 2.699 4.715 5.964 202 HD2 LYS 26 HD2 LYS 26 4.638 6.243 5.954 203 HD3 LYS 26 HD1 LYS 26 4.184 6.777 4.336 204 HE2 LYS 26 HE2 LYS 26 2.498 7.044 6.823 205 HE3 LYS 26 HE1 LYS 26 3.410 8.340 6.053 206 HZ1 LYS 26 HZ1 LYS 26 2.035 8.083 4.081 207 HZ2 LYS 26 HZ2 LYS 26 1.084 8.418 5.435 208 HZ3 LYS 26 HZ3 LYS 26 1.156 6.844 4.825 209 HN1 0A1 27 HN 0A1 27 3.737 2.410 1.995 210 HA 0A1 27 HA 0A1 27 5.814 0.529 2.182 211 HBC1 0A1 27 HB1 0A1 27 3.429 0.726 0.344 212 HBC2 0A1 27 HB2 0A1 27 3.580 -0.234 1.808 213 HD1 0A1 27 HD1 0A1 27 3.569 -0.397 -1.656 214 HD2 0A1 27 HD2 0A1 27 5.634 -1.985 1.705 215 HE1 0A1 27 HE1 0A1 27 4.267 -2.317 -3.005 216 HE2 0A1 27 HE2 0A1 27 6.337 -3.927 0.361 217 HMC1 0A1 27 HM1 0A1 27 4.590 -5.728 -3.156 218 HMC2 0A1 27 HM2 0A1 27 5.047 -4.302 -4.095 219 HMC3 0A1 27 HM3 0A1 27 3.810 -4.170 -2.851 220 H GLN 28 HN GLN 28 4.777 2.481 -0.615 221 HA GLN 28 HA GLN 28 6.748 1.475 -2.362 222 HB2 GLN 28 HB2 GLN 28 5.184 4.055 -2.467 223 HB3 GLN 28 HB1 GLN 28 6.158 3.425 -3.788 224 HG2 GLN 28 HG2 GLN 28 4.734 1.502 -3.991 225 HG3 GLN 28 HG1 GLN 28 3.822 1.979 -2.560 226 HE21 GLN 28 HE21 GLN 28 2.903 1.517 -5.287 227 HE22 GLN 28 HE22 GLN 28 2.142 2.987 -5.789 228 H LYS 29 HN LYS 29 6.804 4.035 -0.004 229 HA LYS 29 HA LYS 29 9.054 5.429 -0.925 230 HB2 LYS 29 HB2 LYS 29 7.567 6.357 0.757 231 HB3 LYS 29 HB1 LYS 29 7.969 5.057 1.870 232 HG2 LYS 29 HG2 LYS 29 10.271 5.831 1.939 233 HG3 LYS 29 HG1 LYS 29 9.862 7.144 0.840 234 HD2 LYS 29 HD2 LYS 29 8.325 8.068 2.472 235 HD3 LYS 29 HD1 LYS 29 8.634 6.713 3.560 236 HE2 LYS 29 HE2 LYS 29 10.673 8.739 2.645 237 HE3 LYS 29 HE1 LYS 29 9.887 8.712 4.222 238 HZ1 LYS 29 HZ1 LYS 29 11.683 6.617 3.125 239 HZ2 LYS 29 HZ2 LYS 29 10.886 6.527 4.614 240 HZ3 LYS 29 HZ3 LYS 29 12.060 7.713 4.356 241 H ASP 30 HN ASP 30 8.772 2.918 1.598 242 HA ASP 30 HA ASP 30 11.572 2.611 1.923 243 HB2 ASP 30 HB2 ASP 30 9.813 1.926 3.596 244 HB3 ASP 30 HB1 ASP 30 9.452 0.552 2.558 245 H LEU 31 HN LEU 31 9.165 1.069 -0.102 246 HA LEU 31 HA LEU 31 10.732 -1.016 -1.140 247 HB2 LEU 31 HB2 LEU 31 8.243 -0.726 -1.365 248 HB3 LEU 31 HB1 LEU 31 8.555 0.514 -2.562 249 HG LEU 31 HG LEU 31 9.782 -1.268 -3.897 250 HD11 LEU 31 HD11 LEU 31 10.143 -2.934 -2.227 251 HD12 LEU 31 HD12 LEU 31 9.017 -3.596 -3.410 252 HD13 LEU 31 HD13 LEU 31 8.420 -3.013 -1.855 253 HD21 LEU 31 HD21 LEU 31 6.825 -1.593 -3.403 254 HD22 LEU 31 HD22 LEU 31 7.703 -2.165 -4.822 255 HD23 LEU 31 HD23 LEU 31 7.575 -0.435 -4.503 256 H ALA 32 HN ALA 32 10.389 2.360 -2.032 257 HA ALA 32 HA ALA 32 11.885 2.334 -4.407 258 HB1 ALA 32 HB1 ALA 32 11.600 4.570 -2.402 259 HB2 ALA 32 HB2 ALA 32 10.489 4.226 -3.727 260 HB3 ALA 32 HB3 ALA 32 12.141 4.734 -4.071 261 H ASP 33 HN ASP 33 12.820 2.440 -1.035 262 HA ASP 33 HA ASP 33 15.599 2.951 -1.576 263 HB2 ASP 33 HB2 ASP 33 14.532 3.549 0.596 264 HB3 ASP 33 HB1 ASP 33 14.331 1.834 0.937 265 HN1 0A1 34 HN 0A1 34 13.529 0.188 -1.267 266 HA 0A1 34 HA 0A1 34 15.714 -1.698 -1.175 267 HBC1 0A1 34 HB1 0A1 34 12.749 -2.150 -1.501 268 HBC2 0A1 34 HB2 0A1 34 13.627 -2.186 0.020 269 HD1 0A1 34 HD1 0A1 34 12.179 -4.209 -2.350 270 HD2 0A1 34 HD2 0A1 34 15.800 -3.846 -0.151 271 HE1 0A1 34 HE1 0A1 34 12.610 -6.600 -2.680 272 HE2 0A1 34 HE2 0A1 34 16.241 -6.238 -0.466 273 HMC1 0A1 34 HM1 0A1 34 13.602 -9.638 -1.492 274 HMC2 0A1 34 HM2 0A1 34 13.342 -8.807 -3.027 275 HMC3 0A1 34 HM3 0A1 34 12.691 -8.129 -1.542 276 HN1 NH2 35 HN1 NH2 35 16.368 -1.047 -2.827 277 HN2 NH2 35 HN2 NH2 35 16.582 -1.310 -4.520 Start of MODEL 3 1 H1 ACE 0 HA1 ACE 0 13.303 -9.084 2.355 2 H2 ACE 0 HA2 ACE 0 12.141 -9.549 1.114 3 H3 ACE 0 HA3 ACE 0 11.645 -9.592 2.804 4 HA PRO 1 HA PRO 1 10.940 -5.351 0.597 5 HB2 PRO 1 HB2 PRO 1 8.213 -5.669 0.241 6 HB3 PRO 1 HB1 PRO 1 9.426 -5.921 -1.023 7 HG2 PRO 1 HG2 PRO 1 8.020 -7.916 0.666 8 HG3 PRO 1 HG1 PRO 1 8.487 -8.004 -1.045 9 HD2 PRO 1 HD2 PRO 1 9.869 -9.280 0.881 10 HD3 PRO 1 HD1 PRO 1 10.653 -8.610 -0.563 11 HA PRO 2 HA PRO 2 9.203 -3.642 4.351 12 HB2 PRO 2 HB2 PRO 2 7.599 -1.656 3.325 13 HB3 PRO 2 HB1 PRO 2 9.357 -1.512 3.514 14 HG2 PRO 2 HG2 PRO 2 7.767 -2.125 1.082 15 HG3 PRO 2 HG1 PRO 2 9.221 -1.122 1.265 16 HD2 PRO 2 HD2 PRO 2 9.322 -3.617 0.261 17 HD3 PRO 2 HD1 PRO 2 10.641 -2.931 1.228 18 H THR 3 HN THR 3 6.959 -2.859 5.187 19 HA THR 3 HA THR 3 5.193 -5.025 5.136 20 HB THR 3 HB THR 3 3.593 -3.404 6.244 21 HG1 THR 3 HG1 THR 3 4.727 -1.547 5.145 22 HG21 THR 3 HG21 THR 3 6.384 -3.605 7.374 23 HG22 THR 3 HG22 THR 3 5.107 -4.810 7.547 24 HG23 THR 3 HG23 THR 3 4.928 -3.222 8.294 25 H LYS 4 HN LYS 4 4.336 -5.618 3.173 26 HA LYS 4 HA LYS 4 3.353 -3.589 1.389 27 HB2 LYS 4 HB2 LYS 4 2.703 -5.521 -0.063 28 HB3 LYS 4 HB1 LYS 4 4.412 -5.390 0.286 29 HG2 LYS 4 HG2 LYS 4 2.926 -7.120 2.119 30 HG3 LYS 4 HG1 LYS 4 2.956 -7.665 0.441 31 HD2 LYS 4 HD2 LYS 4 5.459 -7.304 0.506 32 HD3 LYS 4 HD1 LYS 4 5.295 -7.098 2.251 33 HE2 LYS 4 HE2 LYS 4 5.930 -9.387 1.636 34 HE3 LYS 4 HE1 LYS 4 4.369 -9.325 2.453 35 HZ1 LYS 4 HZ1 LYS 4 4.755 -9.524 -0.487 36 HZ2 LYS 4 HZ2 LYS 4 3.270 -9.533 0.324 37 HZ3 LYS 4 HZ3 LYS 4 4.353 -10.813 0.531 38 HA PRO 5 HA PRO 5 -0.731 -3.751 2.939 39 HB2 PRO 5 HB2 PRO 5 -1.785 -2.215 0.832 40 HB3 PRO 5 HB1 PRO 5 -1.070 -1.593 2.324 41 HG2 PRO 5 HG2 PRO 5 -0.053 -1.285 -0.265 42 HG3 PRO 5 HG1 PRO 5 0.780 -0.916 1.256 43 HD2 PRO 5 HD2 PRO 5 1.045 -3.286 -0.504 44 HD3 PRO 5 HD1 PRO 5 2.235 -2.508 0.558 45 H THR 6 HN THR 6 -2.806 -4.582 2.556 46 HA THR 6 HA THR 6 -2.934 -6.773 0.753 47 HB THR 6 HB THR 6 -4.100 -6.765 2.928 48 HG1 THR 6 HG1 THR 6 -5.176 -8.237 1.873 49 HG21 THR 6 HG21 THR 6 -5.985 -4.796 1.628 50 HG22 THR 6 HG22 THR 6 -4.857 -4.427 2.932 51 HG23 THR 6 HG23 THR 6 -6.192 -5.542 3.212 52 H LYS 7 HN LYS 7 -4.320 -7.053 -1.047 53 HA LYS 7 HA LYS 7 -4.512 -4.598 -2.591 54 HB2 LYS 7 HB2 LYS 7 -5.034 -7.428 -3.508 55 HB3 LYS 7 HB1 LYS 7 -4.741 -6.022 -4.522 56 HG2 LYS 7 HG2 LYS 7 -2.771 -7.396 -2.707 57 HG3 LYS 7 HG1 LYS 7 -2.759 -7.358 -4.471 58 HD2 LYS 7 HD2 LYS 7 -2.369 -4.954 -4.433 59 HD3 LYS 7 HD1 LYS 7 -2.442 -4.954 -2.673 60 HE2 LYS 7 HE2 LYS 7 -0.408 -6.434 -4.338 61 HE3 LYS 7 HE1 LYS 7 -0.132 -4.902 -3.513 62 HZ1 LYS 7 HZ1 LYS 7 0.719 -6.728 -2.212 63 HZ2 LYS 7 HZ2 LYS 7 -0.787 -7.490 -2.213 64 HZ3 LYS 7 HZ3 LYS 7 -0.587 -6.020 -1.399 65 HA PRO 8 HA PRO 8 -8.853 -4.236 -1.827 66 HB2 PRO 8 HB2 PRO 8 -9.408 -2.368 -3.725 67 HB3 PRO 8 HB1 PRO 8 -8.586 -1.986 -2.200 68 HG2 PRO 8 HG2 PRO 8 -7.438 -2.386 -4.910 69 HG3 PRO 8 HG1 PRO 8 -7.008 -1.198 -3.664 70 HD2 PRO 8 HD2 PRO 8 -5.560 -3.447 -4.120 71 HD3 PRO 8 HD1 PRO 8 -5.675 -2.669 -2.528 72 H GLY 9 HN GLY 9 -9.580 -6.288 -2.471 73 HA2 GLY 9 HA2 GLY 9 -10.397 -6.521 -5.283 74 HA3 GLY 9 HA1 GLY 9 -10.395 -7.823 -4.109 75 H ASP 10 HN ASP 10 -11.933 -7.610 -2.323 76 HA ASP 10 HA ASP 10 -14.474 -6.478 -3.223 77 HB2 ASP 10 HB2 ASP 10 -15.475 -7.909 -1.516 78 HB3 ASP 10 HB1 ASP 10 -14.433 -8.860 -2.559 79 H ASN 11 HN ASN 11 -11.922 -5.496 -1.589 80 HA ASN 11 HA ASN 11 -13.421 -3.987 0.445 81 HB2 ASN 11 HB2 ASN 11 -11.319 -3.815 1.670 82 HB3 ASN 11 HB1 ASN 11 -11.696 -5.502 1.353 83 HD21 ASN 11 HD21 ASN 11 -9.500 -2.921 0.801 84 HD22 ASN 11 HD22 ASN 11 -8.321 -3.830 -0.078 85 H ALA 12 HN ALA 12 -12.972 -3.469 -2.445 86 HA ALA 12 HA ALA 12 -11.017 -1.378 -2.663 87 HB1 ALA 12 HB1 ALA 12 -13.142 -2.272 -4.602 88 HB2 ALA 12 HB2 ALA 12 -11.491 -2.888 -4.516 89 HB3 ALA 12 HB3 ALA 12 -11.784 -1.207 -4.969 90 H THR 13 HN THR 13 -13.686 -1.259 -0.998 91 HA THR 13 HA THR 13 -15.093 1.011 -1.809 92 HB THR 13 HB THR 13 -15.322 1.250 0.809 93 HG1 THR 13 HG1 THR 13 -14.447 -0.343 1.926 94 HG21 THR 13 HG21 THR 13 -17.097 0.500 -0.679 95 HG22 THR 13 HG22 THR 13 -17.053 -0.485 0.782 96 HG23 THR 13 HG23 THR 13 -16.389 -1.114 -0.727 97 HA PRO 14 HA PRO 14 -12.252 4.333 -1.694 98 HB2 PRO 14 HB2 PRO 14 -14.374 5.812 -0.206 99 HB3 PRO 14 HB1 PRO 14 -13.502 6.269 -1.682 100 HG2 PRO 14 HG2 PRO 14 -16.002 5.430 -1.809 101 HG3 PRO 14 HG1 PRO 14 -14.812 4.953 -3.037 102 HD2 PRO 14 HD2 PRO 14 -15.955 3.357 -0.806 103 HD3 PRO 14 HD1 PRO 14 -15.463 2.843 -2.428 104 H GLU 15 HN GLU 15 -13.919 3.529 1.309 105 HA GLU 15 HA GLU 15 -12.374 5.104 3.036 106 HB2 GLU 15 HB2 GLU 15 -13.795 2.515 3.600 107 HB3 GLU 15 HB1 GLU 15 -13.201 3.635 4.814 108 HG2 GLU 15 HG2 GLU 15 -15.402 4.072 2.829 109 HG3 GLU 15 HG1 GLU 15 -15.518 4.014 4.584 110 H LYS 16 HN LYS 16 -12.007 1.700 2.071 111 HA LYS 16 HA LYS 16 -9.499 1.545 3.543 112 HB2 LYS 16 HB2 LYS 16 -11.272 -0.311 3.458 113 HB3 LYS 16 HB1 LYS 16 -10.684 -0.632 1.834 114 HG2 LYS 16 HG2 LYS 16 -8.488 -1.136 2.668 115 HG3 LYS 16 HG1 LYS 16 -8.958 -0.666 4.302 116 HD2 LYS 16 HD2 LYS 16 -10.663 -2.495 4.251 117 HD3 LYS 16 HD1 LYS 16 -9.981 -3.007 2.706 118 HE2 LYS 16 HE2 LYS 16 -7.840 -3.422 3.740 119 HE3 LYS 16 HE1 LYS 16 -8.431 -2.800 5.280 120 HZ1 LYS 16 HZ1 LYS 16 -9.430 -5.222 3.885 121 HZ2 LYS 16 HZ2 LYS 16 -10.034 -4.618 5.342 122 HZ3 LYS 16 HZ3 LYS 16 -8.449 -5.201 5.262 123 H LEU 17 HN LEU 17 -10.702 1.807 0.300 124 HA LEU 17 HA LEU 17 -8.401 1.112 -1.127 125 HB2 LEU 17 HB2 LEU 17 -10.605 1.374 -2.142 126 HB3 LEU 17 HB1 LEU 17 -10.577 3.089 -1.793 127 HG LEU 17 HG LEU 17 -8.675 3.347 -3.360 128 HD11 LEU 17 HD11 LEU 17 -7.665 1.198 -3.337 129 HD12 LEU 17 HD12 LEU 17 -8.304 1.445 -4.961 130 HD13 LEU 17 HD13 LEU 17 -9.169 0.416 -3.820 131 HD21 LEU 17 HD21 LEU 17 -10.012 3.061 -5.386 132 HD22 LEU 17 HD22 LEU 17 -10.964 3.754 -4.073 133 HD23 LEU 17 HD23 LEU 17 -11.146 2.050 -4.490 134 H ALA 18 HN ALA 18 -9.485 4.285 0.087 135 HA ALA 18 HA ALA 18 -7.183 5.686 -0.838 136 HB1 ALA 18 HB1 ALA 18 -7.947 7.508 0.585 137 HB2 ALA 18 HB2 ALA 18 -9.089 6.425 1.382 138 HB3 ALA 18 HB3 ALA 18 -9.293 6.822 -0.323 139 H LYS 19 HN LYS 19 -7.935 3.886 2.063 140 HA LYS 19 HA LYS 19 -5.664 4.712 3.559 141 HB2 LYS 19 HB2 LYS 19 -7.629 3.630 4.594 142 HB3 LYS 19 HB1 LYS 19 -7.253 2.144 3.738 143 HG2 LYS 19 HG2 LYS 19 -5.274 1.810 5.001 144 HG3 LYS 19 HG1 LYS 19 -5.361 3.434 5.685 145 HD2 LYS 19 HD2 LYS 19 -6.081 1.772 7.313 146 HD3 LYS 19 HD1 LYS 19 -7.423 2.825 6.864 147 HE2 LYS 19 HE2 LYS 19 -8.165 1.067 5.256 148 HE3 LYS 19 HE1 LYS 19 -6.905 0.016 5.897 149 HZ1 LYS 19 HZ1 LYS 19 -9.076 -0.400 6.913 150 HZ2 LYS 19 HZ2 LYS 19 -9.120 1.186 7.492 151 HZ3 LYS 19 HZ3 LYS 19 -7.944 0.113 8.056 152 HN1 0A1 20 HN 0A1 20 -6.317 2.136 1.267 153 HA 0A1 20 HA 0A1 20 -3.824 0.843 1.337 154 HBC1 0A1 20 HB1 0A1 20 -5.846 1.187 -0.889 155 HBC2 0A1 20 HB2 0A1 20 -5.727 -0.161 0.232 156 HD1 0A1 20 HD1 0A1 20 -5.127 0.752 -3.029 157 HD2 0A1 20 HD2 0A1 20 -3.241 -1.257 0.200 158 HE1 0A1 20 HE1 0A1 20 -3.716 -0.454 -4.621 159 HE2 0A1 20 HE2 0A1 20 -1.808 -2.477 -1.379 160 HMC1 0A1 20 HM1 0A1 20 -2.355 -1.115 -5.647 161 HMC2 0A1 20 HM2 0A1 20 -3.361 -2.538 -5.375 162 HMC3 0A1 20 HM3 0A1 20 -1.724 -2.731 -5.990 163 H GLN 21 HN GLN 21 -5.014 3.545 -0.629 164 HA GLN 21 HA GLN 21 -2.683 3.944 -2.146 165 HB2 GLN 21 HB2 GLN 21 -4.754 5.969 -1.277 166 HB3 GLN 21 HB1 GLN 21 -3.574 6.215 -2.553 167 HG2 GLN 21 HG2 GLN 21 -5.830 4.233 -2.521 168 HG3 GLN 21 HG1 GLN 21 -5.689 5.672 -3.529 169 HE21 GLN 21 HE21 GLN 21 -6.050 2.896 -4.298 170 HE22 GLN 21 HE22 GLN 21 -4.717 2.491 -5.323 171 H ALA 22 HN ALA 22 -3.717 5.260 0.954 172 HA ALA 22 HA ALA 22 -1.465 6.965 1.303 173 HB1 ALA 22 HB1 ALA 22 -3.349 5.833 3.365 174 HB2 ALA 22 HB2 ALA 22 -3.585 7.331 2.463 175 HB3 ALA 22 HB3 ALA 22 -2.245 7.189 3.600 176 H ASP 23 HN ASP 23 -2.151 3.620 2.082 177 HA ASP 23 HA ASP 23 0.147 3.257 3.748 178 HB2 ASP 23 HB2 ASP 23 -1.957 1.806 3.713 179 HB3 ASP 23 HB1 ASP 23 -1.307 1.079 2.247 180 H LEU 24 HN LEU 24 -0.568 2.950 0.330 181 HA LEU 24 HA LEU 24 1.847 1.772 -0.491 182 HB2 LEU 24 HB2 LEU 24 -0.031 3.653 -1.893 183 HB3 LEU 24 HB1 LEU 24 1.392 2.987 -2.671 184 HG LEU 24 HG LEU 24 -0.923 1.386 -1.583 185 HD11 LEU 24 HD11 LEU 24 -1.378 0.908 -3.937 186 HD12 LEU 24 HD12 LEU 24 -0.077 2.003 -4.405 187 HD13 LEU 24 HD13 LEU 24 -1.505 2.631 -3.585 188 HD21 LEU 24 HD21 LEU 24 1.170 0.159 -1.405 189 HD22 LEU 24 HD22 LEU 24 1.546 0.526 -3.088 190 HD23 LEU 24 HD23 LEU 24 0.172 -0.508 -2.695 191 H ALA 25 HN ALA 25 1.001 5.049 0.360 192 HA ALA 25 HA ALA 25 3.327 6.323 -0.592 193 HB1 ALA 25 HB1 ALA 25 1.592 7.114 1.741 194 HB2 ALA 25 HB2 ALA 25 1.294 7.539 0.056 195 HB3 ALA 25 HB3 ALA 25 2.725 8.156 0.881 196 H LYS 26 HN LYS 26 2.692 4.344 2.125 197 HA LYS 26 HA LYS 26 5.208 4.979 3.443 198 HB2 LYS 26 HB2 LYS 26 3.117 2.888 4.084 199 HB3 LYS 26 HB1 LYS 26 4.492 3.302 5.092 200 HG2 LYS 26 HG2 LYS 26 3.601 5.508 5.482 201 HG3 LYS 26 HG1 LYS 26 2.272 5.198 4.362 202 HD2 LYS 26 HD2 LYS 26 1.468 3.402 5.813 203 HD3 LYS 26 HD1 LYS 26 2.800 3.705 6.930 204 HE2 LYS 26 HE2 LYS 26 0.736 4.740 7.712 205 HE3 LYS 26 HE1 LYS 26 1.960 5.951 7.343 206 HZ1 LYS 26 HZ1 LYS 26 -0.295 5.190 5.569 207 HZ2 LYS 26 HZ2 LYS 26 0.865 6.373 5.240 208 HZ3 LYS 26 HZ3 LYS 26 -0.221 6.588 6.516 209 HN1 0A1 27 HN 0A1 27 3.623 2.338 1.730 210 HA 0A1 27 HA 0A1 27 5.645 0.425 1.961 211 HBC1 0A1 27 HB1 0A1 27 3.600 0.766 -0.243 212 HBC2 0A1 27 HB2 0A1 27 3.372 -0.143 1.247 213 HD1 0A1 27 HD1 0A1 27 5.183 -2.007 1.664 214 HD2 0A1 27 HD2 0A1 27 4.207 -0.417 -2.149 215 HE1 0A1 27 HE1 0A1 27 6.102 -4.028 0.595 216 HE2 0A1 27 HE2 0A1 27 5.098 -2.426 -3.226 217 HMC1 0A1 27 HM1 0A1 27 6.558 -3.503 -3.724 218 HMC2 0A1 27 HM2 0A1 27 5.058 -4.436 -3.704 219 HMC3 0A1 27 HM3 0A1 27 6.603 -5.270 -3.826 220 H GLN 28 HN GLN 28 4.903 2.498 -0.853 221 HA GLN 28 HA GLN 28 7.176 1.694 -2.318 222 HB2 GLN 28 HB2 GLN 28 5.376 4.100 -2.561 223 HB3 GLN 28 HB1 GLN 28 6.684 3.765 -3.688 224 HG2 GLN 28 HG2 GLN 28 5.653 1.646 -4.283 225 HG3 GLN 28 HG1 GLN 28 4.359 1.938 -3.122 226 HE21 GLN 28 HE21 GLN 28 2.819 1.797 -4.769 227 HE22 GLN 28 HE22 GLN 28 2.573 3.083 -5.897 228 H LYS 29 HN LYS 29 6.718 4.020 0.174 229 HA LYS 29 HA LYS 29 8.964 5.646 -0.221 230 HB2 LYS 29 HB2 LYS 29 7.209 6.276 1.306 231 HB3 LYS 29 HB1 LYS 29 7.463 4.825 2.266 232 HG2 LYS 29 HG2 LYS 29 9.724 5.664 2.819 233 HG3 LYS 29 HG1 LYS 29 9.315 7.164 1.987 234 HD2 LYS 29 HD2 LYS 29 7.445 7.511 3.517 235 HD3 LYS 29 HD1 LYS 29 7.832 6.001 4.340 236 HE2 LYS 29 HE2 LYS 29 10.056 6.940 4.906 237 HE3 LYS 29 HE1 LYS 29 9.553 8.470 4.188 238 HZ1 LYS 29 HZ1 LYS 29 7.764 8.597 5.804 239 HZ2 LYS 29 HZ2 LYS 29 9.260 8.482 6.579 240 HZ3 LYS 29 HZ3 LYS 29 8.249 7.130 6.494 241 H ASP 30 HN ASP 30 8.541 2.940 2.073 242 HA ASP 30 HA ASP 30 11.306 2.721 2.662 243 HB2 ASP 30 HB2 ASP 30 9.399 1.893 4.100 244 HB3 ASP 30 HB1 ASP 30 9.225 0.551 2.975 245 H LEU 31 HN LEU 31 9.211 1.292 0.284 246 HA LEU 31 HA LEU 31 10.806 -0.821 -0.619 247 HB2 LEU 31 HB2 LEU 31 8.409 -0.349 -1.200 248 HB3 LEU 31 HB1 LEU 31 8.975 0.918 -2.267 249 HG LEU 31 HG LEU 31 10.279 -0.914 -3.487 250 HD11 LEU 31 HD11 LEU 31 10.131 -2.653 -1.810 251 HD12 LEU 31 HD12 LEU 31 9.304 -3.167 -3.278 252 HD13 LEU 31 HD13 LEU 31 8.370 -2.614 -1.888 253 HD21 LEU 31 HD21 LEU 31 7.264 -0.911 -3.497 254 HD22 LEU 31 HD22 LEU 31 8.292 -1.546 -4.781 255 HD23 LEU 31 HD23 LEU 31 8.316 0.176 -4.404 256 H ALA 32 HN ALA 32 10.899 2.598 -1.284 257 HA ALA 32 HA ALA 32 12.571 2.592 -3.538 258 HB1 ALA 32 HB1 ALA 32 12.348 4.696 -1.391 259 HB2 ALA 32 HB2 ALA 32 11.306 4.555 -2.806 260 HB3 ALA 32 HB3 ALA 32 13.017 4.923 -3.006 261 H ASP 33 HN ASP 33 13.275 2.253 -0.132 262 HA ASP 33 HA ASP 33 16.141 2.519 -0.540 263 HB2 ASP 33 HB2 ASP 33 15.090 3.294 1.572 264 HB3 ASP 33 HB1 ASP 33 14.608 1.638 1.923 265 HN1 0A1 34 HN 0A1 34 13.716 0.089 -0.413 266 HA 0A1 34 HA 0A1 34 15.390 -2.144 0.107 267 HBC1 0A1 34 HB1 0A1 34 12.672 -1.972 -1.179 268 HBC2 0A1 34 HB2 0A1 34 12.993 -2.224 0.530 269 HD1 0A1 34 HD1 0A1 34 14.687 -4.315 0.928 270 HD2 0A1 34 HD2 0A1 34 12.044 -3.835 -2.372 271 HE1 0A1 34 HE1 0A1 34 14.706 -6.737 0.569 272 HE2 0A1 34 HE2 0A1 34 12.050 -6.261 -2.738 273 HMC1 0A1 34 HM1 0A1 34 13.094 -7.811 -3.314 274 HMC2 0A1 34 HM2 0A1 34 11.677 -8.293 -2.379 275 HMC3 0A1 34 HM3 0A1 34 12.952 -9.461 -2.698 276 HN1 NH2 35 HN1 NH2 35 14.071 -0.788 -2.663 277 HN2 NH2 35 HN2 NH2 35 14.986 -1.423 -3.986 Start of MODEL 4 1 H1 ACE 0 HA1 ACE 0 14.627 -7.168 2.971 2 H2 ACE 0 HA2 ACE 0 13.350 -7.839 3.983 3 H3 ACE 0 HA3 ACE 0 14.322 -6.508 4.606 4 HA PRO 1 HA PRO 1 11.247 -4.876 1.161 5 HB2 PRO 1 HB2 PRO 1 9.026 -6.754 1.664 6 HB3 PRO 1 HB1 PRO 1 9.686 -6.187 0.121 7 HG2 PRO 1 HG2 PRO 1 10.060 -8.686 0.963 8 HG3 PRO 1 HG1 PRO 1 11.304 -7.803 0.054 9 HD2 PRO 1 HD2 PRO 1 11.146 -8.349 2.987 10 HD3 PRO 1 HD1 PRO 1 12.555 -8.372 1.906 11 HA PRO 2 HA PRO 2 9.166 -2.787 4.469 12 HB2 PRO 2 HB2 PRO 2 7.410 -1.406 2.639 13 HB3 PRO 2 HB1 PRO 2 8.846 -0.782 3.459 14 HG2 PRO 2 HG2 PRO 2 8.662 -1.180 0.765 15 HG3 PRO 2 HG1 PRO 2 10.178 -1.127 1.679 16 HD2 PRO 2 HD2 PRO 2 8.693 -3.477 0.631 17 HD3 PRO 2 HD1 PRO 2 10.440 -3.219 0.799 18 H THR 3 HN THR 3 6.882 -2.199 5.191 19 HA THR 3 HA THR 3 5.261 -4.499 5.251 20 HB THR 3 HB THR 3 3.564 -2.915 6.286 21 HG1 THR 3 HG1 THR 3 5.045 -1.096 5.155 22 HG21 THR 3 HG21 THR 3 5.110 -4.231 7.641 23 HG22 THR 3 HG22 THR 3 4.867 -2.635 8.350 24 HG23 THR 3 HG23 THR 3 6.346 -2.988 7.457 25 H LYS 4 HN LYS 4 4.495 -5.194 3.321 26 HA LYS 4 HA LYS 4 3.347 -3.304 1.455 27 HB2 LYS 4 HB2 LYS 4 3.064 -5.343 0.009 28 HB3 LYS 4 HB1 LYS 4 4.716 -4.930 0.434 29 HG2 LYS 4 HG2 LYS 4 4.341 -6.649 2.362 30 HG3 LYS 4 HG1 LYS 4 3.051 -7.236 1.310 31 HD2 LYS 4 HD2 LYS 4 5.929 -6.869 0.494 32 HD3 LYS 4 HD1 LYS 4 5.197 -8.410 0.948 33 HE2 LYS 4 HE2 LYS 4 3.654 -8.244 -0.926 34 HE3 LYS 4 HE1 LYS 4 4.319 -6.668 -1.354 35 HZ1 LYS 4 HZ1 LYS 4 5.237 -8.419 -2.735 36 HZ2 LYS 4 HZ2 LYS 4 5.810 -9.237 -1.372 37 HZ3 LYS 4 HZ3 LYS 4 6.449 -7.729 -1.781 38 HA PRO 5 HA PRO 5 -0.758 -4.245 2.891 39 HB2 PRO 5 HB2 PRO 5 -2.023 -2.386 1.354 40 HB3 PRO 5 HB1 PRO 5 -1.149 -1.975 2.837 41 HG2 PRO 5 HG2 PRO 5 -0.426 -1.464 0.051 42 HG3 PRO 5 HG1 PRO 5 0.120 -0.660 1.531 43 HD2 PRO 5 HD2 PRO 5 1.512 -2.621 0.006 44 HD3 PRO 5 HD1 PRO 5 2.014 -1.871 1.530 45 H THR 6 HN THR 6 -2.238 -5.675 2.169 46 HA THR 6 HA THR 6 -1.828 -6.965 -0.324 47 HB THR 6 HB THR 6 -2.713 -8.118 1.708 48 HG1 THR 6 HG1 THR 6 -4.190 -9.405 0.501 49 HG21 THR 6 HG21 THR 6 -5.107 -7.960 2.213 50 HG22 THR 6 HG22 THR 6 -5.279 -6.679 1.012 51 HG23 THR 6 HG23 THR 6 -4.300 -6.411 2.455 52 H LYS 7 HN LYS 7 -3.501 -7.237 -1.999 53 HA LYS 7 HA LYS 7 -4.336 -4.623 -2.831 54 HB2 LYS 7 HB2 LYS 7 -4.280 -7.322 -4.115 55 HB3 LYS 7 HB1 LYS 7 -5.235 -6.040 -4.840 56 HG2 LYS 7 HG2 LYS 7 -2.979 -6.272 -5.820 57 HG3 LYS 7 HG1 LYS 7 -3.287 -4.674 -5.142 58 HD2 LYS 7 HD2 LYS 7 -2.006 -5.213 -3.174 59 HD3 LYS 7 HD1 LYS 7 -1.803 -6.873 -3.719 60 HE2 LYS 7 HE2 LYS 7 -0.751 -4.438 -5.147 61 HE3 LYS 7 HE1 LYS 7 0.201 -5.477 -4.091 62 HZ1 LYS 7 HZ1 LYS 7 0.514 -6.016 -6.428 63 HZ2 LYS 7 HZ2 LYS 7 -1.136 -6.343 -6.595 64 HZ3 LYS 7 HZ3 LYS 7 -0.181 -7.314 -5.593 65 HA PRO 8 HA PRO 8 -8.528 -5.147 -1.331 66 HB2 PRO 8 HB2 PRO 8 -9.148 -2.686 -2.766 67 HB3 PRO 8 HB1 PRO 8 -9.085 -2.965 -1.019 68 HG2 PRO 8 HG2 PRO 8 -7.304 -1.416 -2.333 69 HG3 PRO 8 HG1 PRO 8 -6.922 -2.311 -0.850 70 HD2 PRO 8 HD2 PRO 8 -6.251 -2.983 -3.679 71 HD3 PRO 8 HD1 PRO 8 -5.282 -3.179 -2.205 72 H GLY 9 HN GLY 9 -9.902 -6.509 -2.298 73 HA2 GLY 9 HA2 GLY 9 -10.236 -6.344 -5.213 74 HA3 GLY 9 HA1 GLY 9 -10.642 -7.729 -4.218 75 H ASP 10 HN ASP 10 -12.426 -7.391 -2.669 76 HA ASP 10 HA ASP 10 -14.555 -5.810 -3.918 77 HB2 ASP 10 HB2 ASP 10 -14.960 -8.233 -3.470 78 HB3 ASP 10 HB1 ASP 10 -14.778 -7.913 -1.749 79 H ASN 11 HN ASN 11 -12.414 -5.797 -1.352 80 HA ASN 11 HA ASN 11 -13.991 -3.998 0.320 81 HB2 ASN 11 HB2 ASN 11 -12.051 -4.139 1.868 82 HB3 ASN 11 HB1 ASN 11 -12.719 -5.722 1.490 83 HD21 ASN 11 HD21 ASN 11 -10.038 -4.886 2.415 84 HD22 ASN 11 HD22 ASN 11 -8.935 -5.560 1.265 85 H ALA 12 HN ALA 12 -12.925 -3.436 -2.404 86 HA ALA 12 HA ALA 12 -10.773 -1.547 -2.022 87 HB1 ALA 12 HB1 ALA 12 -12.296 -2.294 -4.508 88 HB2 ALA 12 HB2 ALA 12 -10.801 -3.048 -3.956 89 HB3 ALA 12 HB3 ALA 12 -10.807 -1.352 -4.443 90 H THR 13 HN THR 13 -13.554 -1.104 -0.958 91 HA THR 13 HA THR 13 -14.920 0.907 -2.302 92 HB THR 13 HB THR 13 -15.689 1.640 -0.021 93 HG1 THR 13 HG1 THR 13 -14.972 0.246 1.730 94 HG21 THR 13 HG21 THR 13 -16.850 -0.133 -1.247 95 HG22 THR 13 HG22 THR 13 -16.884 -0.423 0.491 96 HG23 THR 13 HG23 THR 13 -15.774 -1.333 -0.534 97 HA PRO 14 HA PRO 14 -12.345 4.521 -2.375 98 HB2 PRO 14 HB2 PRO 14 -14.742 5.890 -1.219 99 HB3 PRO 14 HB1 PRO 14 -13.756 6.339 -2.625 100 HG2 PRO 14 HG2 PRO 14 -16.142 5.236 -2.941 101 HG3 PRO 14 HG1 PRO 14 -14.787 4.832 -4.013 102 HD2 PRO 14 HD2 PRO 14 -16.024 3.215 -1.858 103 HD3 PRO 14 HD1 PRO 14 -15.234 2.693 -3.354 104 H GLU 15 HN GLU 15 -14.270 3.802 0.478 105 HA GLU 15 HA GLU 15 -12.925 5.454 2.315 106 HB2 GLU 15 HB2 GLU 15 -14.447 2.890 2.691 107 HB3 GLU 15 HB1 GLU 15 -13.882 3.899 4.010 108 HG2 GLU 15 HG2 GLU 15 -15.794 4.747 1.854 109 HG3 GLU 15 HG1 GLU 15 -16.227 4.286 3.496 110 H LYS 16 HN LYS 16 -12.538 1.983 1.600 111 HA LYS 16 HA LYS 16 -10.307 1.796 3.425 112 HB2 LYS 16 HB2 LYS 16 -12.087 0.003 3.007 113 HB3 LYS 16 HB1 LYS 16 -11.236 -0.337 1.510 114 HG2 LYS 16 HG2 LYS 16 -10.647 -1.846 3.401 115 HG3 LYS 16 HG1 LYS 16 -9.272 -1.005 2.684 116 HD2 LYS 16 HD2 LYS 16 -9.142 0.520 4.495 117 HD3 LYS 16 HD1 LYS 16 -10.712 0.018 5.120 118 HE2 LYS 16 HE2 LYS 16 -8.348 -1.833 4.939 119 HE3 LYS 16 HE1 LYS 16 -8.687 -0.848 6.360 120 HZ1 LYS 16 HZ1 LYS 16 -10.510 -2.881 5.192 121 HZ2 LYS 16 HZ2 LYS 16 -10.832 -1.935 6.557 122 HZ3 LYS 16 HZ3 LYS 16 -9.585 -3.071 6.595 123 H LEU 17 HN LEU 17 -10.845 2.012 -0.010 124 HA LEU 17 HA LEU 17 -8.295 1.302 -0.920 125 HB2 LEU 17 HB2 LEU 17 -10.310 1.568 -2.334 126 HB3 LEU 17 HB1 LEU 17 -10.229 3.299 -2.092 127 HG LEU 17 HG LEU 17 -8.000 3.287 -3.235 128 HD11 LEU 17 HD11 LEU 17 -8.747 0.411 -3.709 129 HD12 LEU 17 HD12 LEU 17 -7.266 1.047 -2.990 130 HD13 LEU 17 HD13 LEU 17 -7.586 1.284 -4.706 131 HD21 LEU 17 HD21 LEU 17 -10.351 2.240 -4.798 132 HD22 LEU 17 HD22 LEU 17 -8.950 3.070 -5.475 133 HD23 LEU 17 HD23 LEU 17 -10.042 3.927 -4.389 134 H ALA 18 HN ALA 18 -9.592 4.339 0.301 135 HA ALA 18 HA ALA 18 -7.371 5.968 -0.332 136 HB1 ALA 18 HB1 ALA 18 -9.557 6.887 0.282 137 HB2 ALA 18 HB2 ALA 18 -8.276 7.526 1.314 138 HB3 ALA 18 HB3 ALA 18 -9.356 6.270 1.923 139 H LYS 19 HN LYS 19 -8.060 3.799 2.343 140 HA LYS 19 HA LYS 19 -5.808 4.587 3.917 141 HB2 LYS 19 HB2 LYS 19 -7.748 3.395 4.894 142 HB3 LYS 19 HB1 LYS 19 -7.330 1.971 3.950 143 HG2 LYS 19 HG2 LYS 19 -5.133 1.920 5.117 144 HG3 LYS 19 HG1 LYS 19 -5.704 3.234 6.146 145 HD2 LYS 19 HD2 LYS 19 -7.576 1.804 6.879 146 HD3 LYS 19 HD1 LYS 19 -6.926 0.487 5.899 147 HE2 LYS 19 HE2 LYS 19 -4.856 0.540 7.211 148 HE3 LYS 19 HE1 LYS 19 -5.513 1.846 8.194 149 HZ1 LYS 19 HZ1 LYS 19 -5.805 -0.191 9.357 150 HZ2 LYS 19 HZ2 LYS 19 -6.512 -0.940 8.019 151 HZ3 LYS 19 HZ3 LYS 19 -7.333 0.303 8.822 152 HN1 0A1 20 HN 0A1 20 -6.453 2.131 1.494 153 HA 0A1 20 HA 0A1 20 -4.001 0.778 1.588 154 HBC1 0A1 20 HB1 0A1 20 -5.915 1.247 -0.713 155 HBC2 0A1 20 HB2 0A1 20 -5.899 -0.131 0.381 156 HD1 0A1 20 HD1 0A1 20 -4.880 1.048 -2.768 157 HD2 0A1 20 HD2 0A1 20 -3.669 -1.523 0.393 158 HE1 0A1 20 HE1 0A1 20 -3.405 -0.149 -4.319 159 HE2 0A1 20 HE2 0A1 20 -2.192 -2.737 -1.146 160 HMC1 0A1 20 HM1 0A1 20 -2.085 -2.991 -5.590 161 HMC2 0A1 20 HM2 0A1 20 -1.768 -1.256 -5.512 162 HMC3 0A1 20 HM3 0A1 20 -3.351 -1.879 -5.064 163 H GLN 21 HN GLN 21 -5.041 3.615 -0.249 164 HA GLN 21 HA GLN 21 -2.679 4.062 -1.697 165 HB2 GLN 21 HB2 GLN 21 -4.735 6.013 -0.654 166 HB3 GLN 21 HB1 GLN 21 -3.481 6.428 -1.809 167 HG2 GLN 21 HG2 GLN 21 -4.405 4.864 -3.410 168 HG3 GLN 21 HG1 GLN 21 -5.622 4.361 -2.237 169 HE21 GLN 21 HE21 GLN 21 -7.319 4.966 -3.547 170 HE22 GLN 21 HE22 GLN 21 -7.732 6.620 -3.834 171 H ALA 22 HN ALA 22 -3.760 5.377 1.408 172 HA ALA 22 HA ALA 22 -1.489 6.945 1.916 173 HB1 ALA 22 HB1 ALA 22 -3.383 5.706 3.908 174 HB2 ALA 22 HB2 ALA 22 -3.625 7.241 3.076 175 HB3 ALA 22 HB3 ALA 22 -2.288 7.055 4.210 176 H ASP 23 HN ASP 23 -2.159 3.551 2.501 177 HA ASP 23 HA ASP 23 0.113 3.165 4.213 178 HB2 ASP 23 HB2 ASP 23 -2.079 1.734 4.003 179 HB3 ASP 23 HB1 ASP 23 -1.191 0.916 2.719 180 H LEU 24 HN LEU 24 -0.570 2.952 0.796 181 HA LEU 24 HA LEU 24 1.808 1.709 -0.046 182 HB2 LEU 24 HB2 LEU 24 -0.005 3.687 -1.408 183 HB3 LEU 24 HB1 LEU 24 1.396 2.992 -2.198 184 HG LEU 24 HG LEU 24 -0.988 1.454 -1.168 185 HD11 LEU 24 HD11 LEU 24 -0.082 2.109 -3.964 186 HD12 LEU 24 HD12 LEU 24 -1.492 2.776 -3.143 187 HD13 LEU 24 HD13 LEU 24 -1.434 1.059 -3.541 188 HD21 LEU 24 HD21 LEU 24 1.476 0.537 -2.647 189 HD22 LEU 24 HD22 LEU 24 0.049 -0.452 -2.337 190 HD23 LEU 24 HD23 LEU 24 1.031 0.126 -0.991 191 H ALA 25 HN ALA 25 1.111 4.957 0.999 192 HA ALA 25 HA ALA 25 3.374 6.248 -0.049 193 HB1 ALA 25 HB1 ALA 25 1.463 7.458 0.889 194 HB2 ALA 25 HB2 ALA 25 2.980 7.960 1.636 195 HB3 ALA 25 HB3 ALA 25 1.889 6.874 2.497 196 H LYS 26 HN LYS 26 2.904 4.228 2.718 197 HA LYS 26 HA LYS 26 5.504 4.696 3.866 198 HB2 LYS 26 HB2 LYS 26 3.747 2.289 4.334 199 HB3 LYS 26 HB1 LYS 26 4.942 2.979 5.414 200 HG2 LYS 26 HG2 LYS 26 3.538 4.800 5.962 201 HG3 LYS 26 HG1 LYS 26 2.413 4.409 4.655 202 HD2 LYS 26 HD2 LYS 26 1.951 2.242 5.773 203 HD3 LYS 26 HD1 LYS 26 2.970 2.758 7.114 204 HE2 LYS 26 HE2 LYS 26 1.477 4.561 7.630 205 HE3 LYS 26 HE1 LYS 26 0.525 4.248 6.178 206 HZ1 LYS 26 HZ1 LYS 26 0.804 2.435 8.515 207 HZ2 LYS 26 HZ2 LYS 26 -0.045 2.064 7.097 208 HZ3 LYS 26 HZ3 LYS 26 -0.573 3.326 8.096 209 HN1 0A1 27 HN 0A1 27 3.885 2.071 2.174 210 HA 0A1 27 HA 0A1 27 6.047 0.300 2.071 211 HBC1 0A1 27 HB1 0A1 27 3.529 0.518 0.428 212 HBC2 0A1 27 HB2 0A1 27 3.820 -0.521 1.817 213 HD1 0A1 27 HD1 0A1 27 3.524 -0.505 -1.619 214 HD2 0A1 27 HD2 0A1 27 5.980 -2.124 1.448 215 HE1 0A1 27 HE1 0A1 27 4.211 -2.298 -3.133 216 HE2 0A1 27 HE2 0A1 27 6.673 -3.940 -0.055 217 HMC1 0A1 27 HM1 0A1 27 4.739 -5.655 -3.550 218 HMC2 0A1 27 HM2 0A1 27 4.983 -4.120 -4.387 219 HMC3 0A1 27 HM3 0A1 27 3.873 -4.206 -3.021 220 H GLN 28 HN GLN 28 4.699 2.294 -0.579 221 HA GLN 28 HA GLN 28 6.500 1.294 -2.494 222 HB2 GLN 28 HB2 GLN 28 4.870 3.831 -2.515 223 HB3 GLN 28 HB1 GLN 28 5.725 3.182 -3.907 224 HG2 GLN 28 HG2 GLN 28 4.360 1.146 -3.773 225 HG3 GLN 28 HG1 GLN 28 3.479 1.848 -2.417 226 HE21 GLN 28 HE21 GLN 28 2.516 0.994 -5.028 227 HE22 GLN 28 HE22 GLN 28 1.759 2.380 -5.734 228 H LYS 29 HN LYS 29 6.727 3.996 -0.292 229 HA LYS 29 HA LYS 29 8.793 5.396 -1.535 230 HB2 LYS 29 HB2 LYS 29 7.531 6.373 0.282 231 HB3 LYS 29 HB1 LYS 29 8.074 5.117 1.387 232 HG2 LYS 29 HG2 LYS 29 10.349 5.915 1.199 233 HG3 LYS 29 HG1 LYS 29 9.832 7.156 0.063 234 HD2 LYS 29 HD2 LYS 29 8.501 8.226 1.755 235 HD3 LYS 29 HD1 LYS 29 8.818 6.912 2.891 236 HE2 LYS 29 HE2 LYS 29 11.184 7.483 2.911 237 HE3 LYS 29 HE1 LYS 29 10.899 8.765 1.736 238 HZ1 LYS 29 HZ1 LYS 29 9.618 9.963 3.314 239 HZ2 LYS 29 HZ2 LYS 29 11.059 9.525 4.080 240 HZ3 LYS 29 HZ3 LYS 29 9.633 8.683 4.415 241 H ASP 30 HN ASP 30 9.004 3.054 1.163 242 HA ASP 30 HA ASP 30 11.835 2.836 0.962 243 HB2 ASP 30 HB2 ASP 30 10.629 2.333 3.054 244 HB3 ASP 30 HB1 ASP 30 9.884 0.937 2.282 245 H LEU 31 HN LEU 31 9.147 1.108 -0.458 246 HA LEU 31 HA LEU 31 10.520 -1.161 -1.357 247 HB2 LEU 31 HB2 LEU 31 8.034 -0.849 -1.236 248 HB3 LEU 31 HB1 LEU 31 8.137 0.191 -2.630 249 HG LEU 31 HG LEU 31 7.326 -2.206 -2.965 250 HD11 LEU 31 HD11 LEU 31 8.434 -2.387 -5.136 251 HD12 LEU 31 HD12 LEU 31 9.580 -1.140 -4.642 252 HD13 LEU 31 HD13 LEU 31 7.867 -0.752 -4.801 253 HD21 LEU 31 HD21 LEU 31 8.928 -3.939 -3.206 254 HD22 LEU 31 HD22 LEU 31 9.157 -3.231 -1.607 255 HD23 LEU 31 HD23 LEU 31 10.267 -2.833 -2.920 256 H ALA 32 HN ALA 32 10.016 2.011 -2.826 257 HA ALA 32 HA ALA 32 11.155 1.431 -5.335 258 HB1 ALA 32 HB1 ALA 32 11.355 3.846 -5.606 259 HB2 ALA 32 HB2 ALA 32 11.041 4.071 -3.886 260 HB3 ALA 32 HB3 ALA 32 9.785 3.410 -4.932 261 H ASP 33 HN ASP 33 12.560 2.394 -2.266 262 HA ASP 33 HA ASP 33 15.209 2.733 -3.377 263 HB2 ASP 33 HB2 ASP 33 14.379 4.031 -1.391 264 HB3 ASP 33 HB1 ASP 33 14.411 2.535 -0.464 265 HN1 0A1 34 HN 0A1 34 13.333 0.258 -1.859 266 HA 0A1 34 HA 0A1 34 15.412 -1.560 -1.237 267 HBC1 0A1 34 HB1 0A1 34 12.492 -2.026 -1.821 268 HBC2 0A1 34 HB2 0A1 34 13.194 -1.732 -0.240 269 HD1 0A1 34 HD1 0A1 34 15.169 -3.454 0.360 270 HD2 0A1 34 HD2 0A1 34 11.982 -4.204 -2.352 271 HE1 0A1 34 HE1 0A1 34 15.471 -5.863 0.684 272 HE2 0A1 34 HE2 0A1 34 12.275 -6.620 -2.045 273 HMC1 0A1 34 HM1 0A1 34 15.687 -9.021 -0.592 274 HMC2 0A1 34 HM2 0A1 34 15.482 -8.161 0.935 275 HMC3 0A1 34 HM3 0A1 34 16.048 -7.297 -0.489 276 HN1 NH2 35 HN1 NH2 35 14.049 -1.024 -3.512 277 HN2 NH2 35 HN2 NH2 35 14.073 -1.316 -5.217 Start of MODEL 5 1 H1 ACE 0 HA1 ACE 0 11.293 -10.095 3.476 2 H2 ACE 0 HA2 ACE 0 12.879 -9.353 3.686 3 H3 ACE 0 HA3 ACE 0 12.495 -10.127 2.150 4 HA PRO 1 HA PRO 1 10.322 -6.479 0.705 5 HB2 PRO 1 HB2 PRO 1 7.627 -7.633 1.001 6 HB3 PRO 1 HB1 PRO 1 8.467 -7.105 -0.465 7 HG2 PRO 1 HG2 PRO 1 8.029 -9.685 0.041 8 HG3 PRO 1 HG1 PRO 1 9.495 -9.118 -0.784 9 HD2 PRO 1 HD2 PRO 1 9.144 -9.974 2.056 10 HD3 PRO 1 HD1 PRO 1 10.494 -10.276 0.941 11 HA PRO 2 HA PRO 2 8.877 -4.218 4.262 12 HB2 PRO 2 HB2 PRO 2 7.388 -2.438 2.468 13 HB3 PRO 2 HB1 PRO 2 8.803 -2.084 3.476 14 HG2 PRO 2 HG2 PRO 2 8.947 -2.170 0.805 15 HG3 PRO 2 HG1 PRO 2 10.291 -2.671 1.852 16 HD2 PRO 2 HD2 PRO 2 8.316 -4.365 0.384 17 HD3 PRO 2 HD1 PRO 2 10.062 -4.600 0.607 18 H THR 3 HN THR 3 6.745 -3.077 4.994 19 HA THR 3 HA THR 3 4.696 -5.030 5.081 20 HB THR 3 HB THR 3 3.390 -3.180 6.226 21 HG1 THR 3 HG1 THR 3 4.428 -1.380 5.302 22 HG21 THR 3 HG21 THR 3 4.779 -3.224 8.247 23 HG22 THR 3 HG22 THR 3 6.139 -3.819 7.294 24 HG23 THR 3 HG23 THR 3 4.696 -4.814 7.488 25 H LYS 4 HN LYS 4 3.881 -5.463 3.076 26 HA LYS 4 HA LYS 4 3.136 -3.369 1.263 27 HB2 LYS 4 HB2 LYS 4 2.352 -5.206 -0.170 28 HB3 LYS 4 HB1 LYS 4 4.014 -5.404 0.361 29 HG2 LYS 4 HG2 LYS 4 3.277 -6.995 2.060 30 HG3 LYS 4 HG1 LYS 4 1.611 -6.804 1.501 31 HD2 LYS 4 HD2 LYS 4 2.409 -7.476 -0.766 32 HD3 LYS 4 HD1 LYS 4 3.956 -7.898 -0.026 33 HE2 LYS 4 HE2 LYS 4 2.781 -9.455 1.481 34 HE3 LYS 4 HE1 LYS 4 1.268 -9.086 0.654 35 HZ1 LYS 4 HZ1 LYS 4 2.307 -11.131 -0.153 36 HZ2 LYS 4 HZ2 LYS 4 3.667 -10.253 -0.639 37 HZ3 LYS 4 HZ3 LYS 4 2.174 -9.971 -1.376 38 HA PRO 5 HA PRO 5 -0.982 -2.893 2.783 39 HB2 PRO 5 HB2 PRO 5 -2.032 -1.516 0.696 40 HB3 PRO 5 HB1 PRO 5 -0.918 -0.782 1.863 41 HG2 PRO 5 HG2 PRO 5 -0.378 -1.782 -0.879 42 HG3 PRO 5 HG1 PRO 5 0.256 -0.348 -0.048 43 HD2 PRO 5 HD2 PRO 5 1.657 -2.675 -0.325 44 HD3 PRO 5 HD1 PRO 5 1.907 -1.521 0.998 45 H THR 6 HN THR 6 -3.027 -3.762 2.495 46 HA THR 6 HA THR 6 -3.199 -6.105 0.922 47 HB THR 6 HB THR 6 -4.432 -6.038 2.965 48 HG1 THR 6 HG1 THR 6 -5.442 -6.895 0.823 49 HG21 THR 6 HG21 THR 6 -5.959 -3.701 1.814 50 HG22 THR 6 HG22 THR 6 -4.807 -3.636 3.148 51 HG23 THR 6 HG23 THR 6 -6.326 -4.512 3.336 52 H LYS 7 HN LYS 7 -4.064 -6.482 -1.019 53 HA LYS 7 HA LYS 7 -4.523 -4.277 -2.771 54 HB2 LYS 7 HB2 LYS 7 -4.958 -7.241 -3.199 55 HB3 LYS 7 HB1 LYS 7 -5.011 -6.019 -4.461 56 HG2 LYS 7 HG2 LYS 7 -2.618 -6.799 -2.811 57 HG3 LYS 7 HG1 LYS 7 -2.893 -7.156 -4.517 58 HD2 LYS 7 HD2 LYS 7 -2.972 -4.681 -4.920 59 HD3 LYS 7 HD1 LYS 7 -2.446 -4.459 -3.252 60 HE2 LYS 7 HE2 LYS 7 -0.538 -4.336 -4.720 61 HE3 LYS 7 HE1 LYS 7 -0.433 -5.799 -3.741 62 HZ1 LYS 7 HZ1 LYS 7 0.132 -6.211 -6.059 63 HZ2 LYS 7 HZ2 LYS 7 -1.393 -5.675 -6.551 64 HZ3 LYS 7 HZ3 LYS 7 -1.251 -7.075 -5.615 65 HA PRO 8 HA PRO 8 -8.848 -3.966 -1.867 66 HB2 PRO 8 HB2 PRO 8 -9.460 -2.041 -3.648 67 HB3 PRO 8 HB1 PRO 8 -8.543 -1.700 -2.167 68 HG2 PRO 8 HG2 PRO 8 -7.574 -2.013 -4.953 69 HG3 PRO 8 HG1 PRO 8 -7.040 -0.889 -3.689 70 HD2 PRO 8 HD2 PRO 8 -5.714 -3.198 -4.360 71 HD3 PRO 8 HD1 PRO 8 -5.603 -2.404 -2.778 72 H GLY 9 HN GLY 9 -9.165 -6.134 -2.730 73 HA2 GLY 9 HA2 GLY 9 -10.279 -6.181 -5.447 74 HA3 GLY 9 HA1 GLY 9 -9.871 -7.593 -4.489 75 H ASP 10 HN ASP 10 -11.150 -7.862 -2.489 76 HA ASP 10 HA ASP 10 -13.977 -7.417 -3.045 77 HB2 ASP 10 HB2 ASP 10 -12.644 -9.083 -0.896 78 HB3 ASP 10 HB1 ASP 10 -14.356 -9.068 -1.279 79 H ASN 11 HN ASN 11 -11.485 -6.042 -1.371 80 HA ASN 11 HA ASN 11 -13.231 -4.838 0.662 81 HB2 ASN 11 HB2 ASN 11 -11.178 -4.409 1.959 82 HB3 ASN 11 HB1 ASN 11 -11.404 -6.124 1.645 83 HD21 ASN 11 HD21 ASN 11 -8.973 -4.748 2.332 84 HD22 ASN 11 HD22 ASN 11 -7.865 -5.016 1.031 85 H ALA 12 HN ALA 12 -12.796 -4.098 -2.161 86 HA ALA 12 HA ALA 12 -11.105 -1.811 -2.323 87 HB1 ALA 12 HB1 ALA 12 -13.307 -2.690 -4.165 88 HB2 ALA 12 HB2 ALA 12 -11.633 -3.240 -4.236 89 HB3 ALA 12 HB3 ALA 12 -12.021 -1.545 -4.540 90 H THR 13 HN THR 13 -13.144 -1.629 -0.236 91 HA THR 13 HA THR 13 -15.154 0.225 -0.911 92 HB THR 13 HB THR 13 -15.164 0.816 1.503 93 HG1 THR 13 HG1 THR 13 -13.491 -1.005 2.467 94 HG21 THR 13 HG21 THR 13 -15.753 -1.390 2.360 95 HG22 THR 13 HG22 THR 13 -14.961 -2.148 0.979 96 HG23 THR 13 HG23 THR 13 -16.396 -1.151 0.736 97 HA PRO 14 HA PRO 14 -13.042 4.051 -1.648 98 HB2 PRO 14 HB2 PRO 14 -14.951 5.214 0.330 99 HB3 PRO 14 HB1 PRO 14 -14.592 5.730 -1.329 100 HG2 PRO 14 HG2 PRO 14 -16.843 4.460 -0.756 101 HG3 PRO 14 HG1 PRO 14 -15.971 4.161 -2.272 102 HD2 PRO 14 HD2 PRO 14 -16.167 2.460 0.157 103 HD3 PRO 14 HD1 PRO 14 -16.014 1.991 -1.549 104 H GLU 15 HN GLU 15 -13.840 3.138 1.655 105 HA GLU 15 HA GLU 15 -12.046 4.891 2.958 106 HB2 GLU 15 HB2 GLU 15 -13.241 2.292 3.884 107 HB3 GLU 15 HB1 GLU 15 -12.446 3.472 4.913 108 HG2 GLU 15 HG2 GLU 15 -14.965 3.905 3.331 109 HG3 GLU 15 HG1 GLU 15 -14.842 3.680 5.070 110 H LYS 16 HN LYS 16 -11.858 1.416 2.219 111 HA LYS 16 HA LYS 16 -9.198 1.163 3.241 112 HB2 LYS 16 HB2 LYS 16 -10.842 -0.700 3.185 113 HB3 LYS 16 HB1 LYS 16 -10.739 -0.710 1.436 114 HG2 LYS 16 HG2 LYS 16 -9.399 -2.491 2.387 115 HG3 LYS 16 HG1 LYS 16 -8.380 -1.312 1.562 116 HD2 LYS 16 HD2 LYS 16 -7.351 -1.973 3.654 117 HD3 LYS 16 HD1 LYS 16 -7.849 -0.284 3.743 118 HE2 LYS 16 HE2 LYS 16 -9.857 -0.946 4.973 119 HE3 LYS 16 HE1 LYS 16 -9.361 -2.634 4.879 120 HZ1 LYS 16 HZ1 LYS 16 -7.858 -0.470 6.253 121 HZ2 LYS 16 HZ2 LYS 16 -7.396 -2.094 6.173 122 HZ3 LYS 16 HZ3 LYS 16 -8.797 -1.655 7.012 123 H LEU 17 HN LEU 17 -10.645 1.676 0.115 124 HA LEU 17 HA LEU 17 -8.409 1.254 -1.505 125 HB2 LEU 17 HB2 LEU 17 -10.694 1.481 -2.340 126 HB3 LEU 17 HB1 LEU 17 -10.721 3.160 -1.847 127 HG LEU 17 HG LEU 17 -8.950 3.647 -3.509 128 HD11 LEU 17 HD11 LEU 17 -8.605 1.901 -5.286 129 HD12 LEU 17 HD12 LEU 17 -9.319 0.735 -4.170 130 HD13 LEU 17 HD13 LEU 17 -7.827 1.574 -3.741 131 HD21 LEU 17 HD21 LEU 17 -11.440 2.315 -4.550 132 HD22 LEU 17 HD22 LEU 17 -10.409 3.410 -5.473 133 HD23 LEU 17 HD23 LEU 17 -11.278 3.999 -4.055 134 H ALA 18 HN ALA 18 -9.552 4.180 0.149 135 HA ALA 18 HA ALA 18 -7.406 5.831 -0.751 136 HB1 ALA 18 HB1 ALA 18 -9.187 6.144 1.668 137 HB2 ALA 18 HB2 ALA 18 -9.512 6.780 0.057 138 HB3 ALA 18 HB3 ALA 18 -8.143 7.390 0.986 139 H LYS 19 HN LYS 19 -7.926 3.720 2.009 140 HA LYS 19 HA LYS 19 -5.600 4.395 3.454 141 HB2 LYS 19 HB2 LYS 19 -7.412 3.083 4.448 142 HB3 LYS 19 HB1 LYS 19 -7.103 1.771 3.321 143 HG2 LYS 19 HG2 LYS 19 -6.168 1.219 5.460 144 HG3 LYS 19 HG1 LYS 19 -4.858 1.492 4.311 145 HD2 LYS 19 HD2 LYS 19 -4.618 3.793 5.197 146 HD3 LYS 19 HD1 LYS 19 -5.860 3.429 6.396 147 HE2 LYS 19 HE2 LYS 19 -4.443 1.602 7.261 148 HE3 LYS 19 HE1 LYS 19 -3.193 2.051 6.101 149 HZ1 LYS 19 HZ1 LYS 19 -2.736 3.003 8.253 150 HZ2 LYS 19 HZ2 LYS 19 -4.242 3.762 8.287 151 HZ3 LYS 19 HZ3 LYS 19 -3.083 4.239 7.153 152 HN1 0A1 20 HN 0A1 20 -6.235 2.028 0.912 153 HA 0A1 20 HA 0A1 20 -3.721 0.816 0.787 154 HBC1 0A1 20 HB1 0A1 20 -5.796 1.352 -1.352 155 HBC2 0A1 20 HB2 0A1 20 -5.596 -0.117 -0.408 156 HD1 0A1 20 HD1 0A1 20 -4.822 1.512 -3.460 157 HD2 0A1 20 HD2 0A1 20 -3.375 -1.417 -0.739 158 HE1 0A1 20 HE1 0A1 20 -3.424 0.568 -5.235 159 HE2 0A1 20 HE2 0A1 20 -1.967 -2.376 -2.511 160 HMC1 0A1 20 HM1 0A1 20 -3.343 -1.043 -6.304 161 HMC2 0A1 20 HM2 0A1 20 -3.184 -2.753 -5.901 162 HMC3 0A1 20 HM3 0A1 20 -2.014 -1.999 -6.975 163 H GLN 21 HN GLN 21 -4.983 3.680 -0.857 164 HA GLN 21 HA GLN 21 -2.684 4.324 -2.332 165 HB2 GLN 21 HB2 GLN 21 -4.842 6.115 -1.209 166 HB3 GLN 21 HB1 GLN 21 -3.644 6.621 -2.386 167 HG2 GLN 21 HG2 GLN 21 -4.506 4.945 -3.958 168 HG3 GLN 21 HG1 GLN 21 -5.732 4.494 -2.774 169 HE21 GLN 21 HE21 GLN 21 -7.419 5.061 -4.132 170 HE22 GLN 21 HE22 GLN 21 -7.808 6.707 -4.488 171 H ALA 22 HN ALA 22 -3.790 5.427 0.846 172 HA ALA 22 HA ALA 22 -1.607 7.155 1.329 173 HB1 ALA 22 HB1 ALA 22 -2.404 7.229 3.621 174 HB2 ALA 22 HB2 ALA 22 -3.416 5.814 3.336 175 HB3 ALA 22 HB3 ALA 22 -3.761 7.328 2.499 176 H ASP 23 HN ASP 23 -2.143 3.753 1.962 177 HA ASP 23 HA ASP 23 0.105 3.403 3.677 178 HB2 ASP 23 HB2 ASP 23 -1.985 1.895 3.413 179 HB3 ASP 23 HB1 ASP 23 -1.134 1.205 2.035 180 H LEU 24 HN LEU 24 -0.430 3.271 0.222 181 HA LEU 24 HA LEU 24 1.982 2.084 -0.574 182 HB2 LEU 24 HB2 LEU 24 0.239 4.133 -1.919 183 HB3 LEU 24 HB1 LEU 24 1.663 3.458 -2.683 184 HG LEU 24 HG LEU 24 -0.744 1.874 -1.786 185 HD11 LEU 24 HD11 LEU 24 0.180 2.683 -4.536 186 HD12 LEU 24 HD12 LEU 24 -1.228 3.321 -3.687 187 HD13 LEU 24 HD13 LEU 24 -1.185 1.627 -4.173 188 HD21 LEU 24 HD21 LEU 24 1.707 1.051 -3.340 189 HD22 LEU 24 HD22 LEU 24 0.303 0.036 -3.008 190 HD23 LEU 24 HD23 LEU 24 1.327 0.585 -1.682 191 H ALA 25 HN ALA 25 1.214 5.319 0.471 192 HA ALA 25 HA ALA 25 3.558 6.613 -0.371 193 HB1 ALA 25 HB1 ALA 25 2.995 8.304 1.324 194 HB2 ALA 25 HB2 ALA 25 1.777 7.212 1.985 195 HB3 ALA 25 HB3 ALA 25 1.598 7.849 0.349 196 H LYS 26 HN LYS 26 2.855 4.555 2.308 197 HA LYS 26 HA LYS 26 5.408 5.073 3.597 198 HB2 LYS 26 HB2 LYS 26 3.221 3.111 4.321 199 HB3 LYS 26 HB1 LYS 26 4.608 3.521 5.311 200 HG2 LYS 26 HG2 LYS 26 2.371 5.379 4.530 201 HG3 LYS 26 HG1 LYS 26 2.623 4.649 6.117 202 HD2 LYS 26 HD2 LYS 26 4.787 5.830 6.278 203 HD3 LYS 26 HD1 LYS 26 4.453 6.608 4.731 204 HE2 LYS 26 HE2 LYS 26 3.903 8.112 6.543 205 HE3 LYS 26 HE1 LYS 26 2.433 7.625 5.704 206 HZ1 LYS 26 HZ1 LYS 26 3.405 6.399 8.227 207 HZ2 LYS 26 HZ2 LYS 26 1.927 6.101 7.462 208 HZ3 LYS 26 HZ3 LYS 26 2.231 7.613 8.147 209 HN1 0A1 27 HN 0A1 27 3.691 2.464 1.952 210 HA 0A1 27 HA 0A1 27 5.630 0.463 2.245 211 HBC1 0A1 27 HB1 0A1 27 3.442 0.870 0.215 212 HBC2 0A1 27 HB2 0A1 27 3.411 -0.154 1.644 213 HD1 0A1 27 HD1 0A1 27 3.763 -0.143 -1.824 214 HD2 0A1 27 HD2 0A1 27 5.309 -2.046 1.652 215 HE1 0A1 27 HE1 0A1 27 4.474 -2.039 -3.192 216 HE2 0A1 27 HE2 0A1 27 6.020 -3.969 0.289 217 HMC1 0A1 27 HM1 0A1 27 4.693 -5.373 -3.688 218 HMC2 0A1 27 HM2 0A1 27 5.359 -3.860 -4.309 219 HMC3 0A1 27 HM3 0A1 27 3.925 -3.833 -3.292 220 H GLN 28 HN GLN 28 4.987 2.552 -0.585 221 HA GLN 28 HA GLN 28 7.037 1.427 -2.161 222 HB2 GLN 28 HB2 GLN 28 5.702 4.129 -2.364 223 HB3 GLN 28 HB1 GLN 28 6.716 3.410 -3.609 224 HG2 GLN 28 HG2 GLN 28 5.149 1.604 -3.902 225 HG3 GLN 28 HG1 GLN 28 4.161 2.205 -2.570 226 HE21 GLN 28 HE21 GLN 28 3.460 1.749 -5.356 227 HE22 GLN 28 HE22 GLN 28 2.894 3.269 -5.966 228 H LYS 29 HN LYS 29 7.023 4.002 0.182 229 HA LYS 29 HA LYS 29 9.481 5.195 -0.446 230 HB2 LYS 29 HB2 LYS 29 7.750 6.175 1.026 231 HB3 LYS 29 HB1 LYS 29 8.091 4.935 2.226 232 HG2 LYS 29 HG2 LYS 29 10.357 5.781 2.459 233 HG3 LYS 29 HG1 LYS 29 10.016 7.019 1.251 234 HD2 LYS 29 HD2 LYS 29 8.248 7.925 2.694 235 HD3 LYS 29 HD1 LYS 29 8.621 6.700 3.907 236 HE2 LYS 29 HE2 LYS 29 9.659 8.820 4.487 237 HE3 LYS 29 HE1 LYS 29 10.886 7.609 4.117 238 HZ1 LYS 29 HZ1 LYS 29 11.192 8.574 1.959 239 HZ2 LYS 29 HZ2 LYS 29 11.346 9.791 3.119 240 HZ3 LYS 29 HZ3 LYS 29 9.927 9.670 2.208 241 H ASP 30 HN ASP 30 8.631 2.730 1.969 242 HA ASP 30 HA ASP 30 11.296 2.142 2.739 243 HB2 ASP 30 HB2 ASP 30 9.166 1.621 4.021 244 HB3 ASP 30 HB1 ASP 30 8.928 0.274 2.916 245 H LEU 31 HN LEU 31 9.108 0.837 0.325 246 HA LEU 31 HA LEU 31 10.546 -1.431 -0.432 247 HB2 LEU 31 HB2 LEU 31 8.210 -0.908 -1.066 248 HB3 LEU 31 HB1 LEU 31 8.801 0.345 -2.135 249 HG LEU 31 HG LEU 31 10.020 -1.450 -3.414 250 HD11 LEU 31 HD11 LEU 31 8.376 -3.204 -1.608 251 HD12 LEU 31 HD12 LEU 31 10.125 -3.220 -1.832 252 HD13 LEU 31 HD13 LEU 31 9.065 -3.749 -3.135 253 HD21 LEU 31 HD21 LEU 31 7.018 -1.614 -3.249 254 HD22 LEU 31 HD22 LEU 31 8.009 -2.194 -4.587 255 HD23 LEU 31 HD23 LEU 31 7.953 -0.471 -4.216 256 H ALA 32 HN ALA 32 10.862 1.934 -1.402 257 HA ALA 32 HA ALA 32 12.672 1.567 -3.531 258 HB1 ALA 32 HB1 ALA 32 11.470 3.668 -3.140 259 HB2 ALA 32 HB2 ALA 32 13.211 3.928 -3.245 260 HB3 ALA 32 HB3 ALA 32 12.412 3.932 -1.673 261 H ASP 33 HN ASP 33 13.075 1.604 -0.074 262 HA ASP 33 HA ASP 33 15.943 1.854 -0.142 263 HB2 ASP 33 HB2 ASP 33 14.503 2.595 1.790 264 HB3 ASP 33 HB1 ASP 33 14.207 0.897 2.146 265 HN1 0A1 34 HN 0A1 34 13.590 -0.693 -0.179 266 HA 0A1 34 HA 0A1 34 15.434 -2.801 0.444 267 HBC1 0A1 34 HB1 0A1 34 12.640 -2.872 -0.697 268 HBC2 0A1 34 HB2 0A1 34 13.074 -3.052 0.995 269 HD1 0A1 34 HD1 0A1 34 15.090 -4.972 1.188 270 HD2 0A1 34 HD2 0A1 34 11.916 -4.844 -1.636 271 HE1 0A1 34 HE1 0A1 34 15.270 -7.396 0.899 272 HE2 0A1 34 HE2 0A1 34 12.080 -7.274 -1.938 273 HMC1 0A1 34 HM1 0A1 34 12.789 -8.923 -2.481 274 HMC2 0A1 34 HM2 0A1 34 11.823 -9.266 -1.045 275 HMC3 0A1 34 HM3 0A1 34 12.951 -10.474 -1.649 276 HN1 NH2 35 HN1 NH2 35 14.353 -1.704 -1.853 277 HN2 NH2 35 HN2 NH2 35 14.633 -1.660 -3.557 Start of MODEL 6 1 H1 ACE 0 HA1 ACE 0 13.454 -9.602 1.852 2 H2 ACE 0 HA2 ACE 0 12.429 -9.618 3.284 3 H3 ACE 0 HA3 ACE 0 13.972 -8.768 3.348 4 HA PRO 1 HA PRO 1 11.179 -6.138 0.383 5 HB2 PRO 1 HB2 PRO 1 8.525 -7.361 0.778 6 HB3 PRO 1 HB1 PRO 1 9.334 -6.894 -0.726 7 HG2 PRO 1 HG2 PRO 1 8.988 -9.451 -0.065 8 HG3 PRO 1 HG1 PRO 1 10.428 -8.888 -0.936 9 HD2 PRO 1 HD2 PRO 1 10.123 -9.582 1.950 10 HD3 PRO 1 HD1 PRO 1 11.475 -9.907 0.846 11 HA PRO 2 HA PRO 2 9.485 -3.671 3.700 12 HB2 PRO 2 HB2 PRO 2 7.583 -2.431 1.826 13 HB3 PRO 2 HB1 PRO 2 8.943 -1.695 2.694 14 HG2 PRO 2 HG2 PRO 2 8.999 -2.071 0.053 15 HG3 PRO 2 HG1 PRO 2 10.454 -2.206 1.062 16 HD2 PRO 2 HD2 PRO 2 8.751 -4.377 -0.089 17 HD3 PRO 2 HD1 PRO 2 10.520 -4.279 0.044 18 H THR 3 HN THR 3 7.324 -2.988 4.662 19 HA THR 3 HA THR 3 5.663 -5.265 4.960 20 HB THR 3 HB THR 3 4.174 -3.443 6.159 21 HG1 THR 3 HG1 THR 3 6.537 -2.089 6.623 22 HG21 THR 3 HG21 THR 3 6.882 -4.303 7.178 23 HG22 THR 3 HG22 THR 3 5.383 -5.221 7.310 24 HG23 THR 3 HG23 THR 3 5.561 -3.693 8.175 25 H LYS 4 HN LYS 4 4.692 -5.857 3.080 26 HA LYS 4 HA LYS 4 3.430 -3.932 1.374 27 HB2 LYS 4 HB2 LYS 4 2.782 -5.927 0.025 28 HB3 LYS 4 HB1 LYS 4 4.509 -5.759 0.302 29 HG2 LYS 4 HG2 LYS 4 4.113 -7.370 2.276 30 HG3 LYS 4 HG1 LYS 4 2.598 -7.741 1.453 31 HD2 LYS 4 HD2 LYS 4 5.320 -7.887 0.182 32 HD3 LYS 4 HD1 LYS 4 4.463 -9.276 0.861 33 HE2 LYS 4 HE2 LYS 4 3.444 -7.526 -1.377 34 HE3 LYS 4 HE1 LYS 4 4.232 -9.086 -1.595 35 HZ1 LYS 4 HZ1 LYS 4 2.443 -10.121 -0.336 36 HZ2 LYS 4 HZ2 LYS 4 1.833 -9.299 -1.680 37 HZ3 LYS 4 HZ3 LYS 4 1.685 -8.625 -0.139 38 HA PRO 5 HA PRO 5 -0.518 -4.298 3.385 39 HB2 PRO 5 HB2 PRO 5 -1.730 -2.542 1.507 40 HB3 PRO 5 HB1 PRO 5 -1.013 -2.103 3.065 41 HG2 PRO 5 HG2 PRO 5 -0.054 -1.341 0.574 42 HG3 PRO 5 HG1 PRO 5 0.843 -1.272 2.103 43 HD2 PRO 5 HD2 PRO 5 0.970 -3.307 -0.064 44 HD3 PRO 5 HD1 PRO 5 2.254 -2.677 0.987 45 H THR 6 HN THR 6 -2.806 -4.824 2.818 46 HA THR 6 HA THR 6 -2.876 -6.980 0.930 47 HB THR 6 HB THR 6 -4.151 -7.016 3.083 48 HG1 THR 6 HG1 THR 6 -5.156 -8.489 1.960 49 HG21 THR 6 HG21 THR 6 -5.928 -5.035 1.666 50 HG22 THR 6 HG22 THR 6 -4.968 -4.727 3.111 51 HG23 THR 6 HG23 THR 6 -6.317 -5.859 3.173 52 H LYS 7 HN LYS 7 -4.243 -7.140 -0.900 53 HA LYS 7 HA LYS 7 -4.401 -4.629 -2.334 54 HB2 LYS 7 HB2 LYS 7 -4.503 -7.502 -3.113 55 HB3 LYS 7 HB1 LYS 7 -5.239 -6.322 -4.187 56 HG2 LYS 7 HG2 LYS 7 -2.907 -6.887 -4.777 57 HG3 LYS 7 HG1 LYS 7 -3.156 -5.171 -4.455 58 HD2 LYS 7 HD2 LYS 7 -2.230 -5.439 -2.224 59 HD3 LYS 7 HD1 LYS 7 -2.032 -7.163 -2.500 60 HE2 LYS 7 HE2 LYS 7 -0.647 -4.939 -3.980 61 HE3 LYS 7 HE1 LYS 7 0.082 -6.015 -2.792 62 HZ1 LYS 7 HZ1 LYS 7 0.643 -6.749 -4.982 63 HZ2 LYS 7 HZ2 LYS 7 -0.977 -6.776 -5.456 64 HZ3 LYS 7 HZ3 LYS 7 -0.414 -7.879 -4.302 65 HA PRO 8 HA PRO 8 -8.716 -4.193 -1.614 66 HB2 PRO 8 HB2 PRO 8 -9.181 -2.198 -3.410 67 HB3 PRO 8 HB1 PRO 8 -8.414 -1.942 -1.834 68 HG2 PRO 8 HG2 PRO 8 -7.226 -1.967 -4.518 69 HG3 PRO 8 HG1 PRO 8 -6.694 -1.151 -3.039 70 HD2 PRO 8 HD2 PRO 8 -5.608 -3.496 -4.114 71 HD3 PRO 8 HD1 PRO 8 -5.310 -2.835 -2.497 72 H GLY 9 HN GLY 9 -9.420 -6.221 -2.454 73 HA2 GLY 9 HA2 GLY 9 -10.223 -6.234 -5.270 74 HA3 GLY 9 HA1 GLY 9 -10.264 -7.610 -4.181 75 H ASP 10 HN ASP 10 -11.833 -7.462 -2.398 76 HA ASP 10 HA ASP 10 -14.334 -6.241 -3.276 77 HB2 ASP 10 HB2 ASP 10 -15.419 -7.705 -1.723 78 HB3 ASP 10 HB1 ASP 10 -14.242 -8.666 -2.597 79 H ASN 11 HN ASN 11 -11.735 -5.615 -1.309 80 HA ASN 11 HA ASN 11 -13.277 -3.857 0.462 81 HB2 ASN 11 HB2 ASN 11 -11.214 -3.625 1.779 82 HB3 ASN 11 HB1 ASN 11 -11.674 -5.313 1.613 83 HD21 ASN 11 HD21 ASN 11 -10.353 -6.704 0.514 84 HD22 ASN 11 HD22 ASN 11 -8.768 -6.270 -0.031 85 H ALA 12 HN ALA 12 -12.632 -3.536 -2.433 86 HA ALA 12 HA ALA 12 -10.746 -1.376 -2.627 87 HB1 ALA 12 HB1 ALA 12 -12.731 -2.390 -4.652 88 HB2 ALA 12 HB2 ALA 12 -11.079 -2.972 -4.458 89 HB3 ALA 12 HB3 ALA 12 -11.374 -1.310 -4.971 90 H THR 13 HN THR 13 -13.284 -1.220 -0.982 91 HA THR 13 HA THR 13 -15.030 0.711 -1.986 92 HB THR 13 HB THR 13 -15.505 1.227 0.398 93 HG1 THR 13 HG1 THR 13 -14.271 -0.388 1.839 94 HG21 THR 13 HG21 THR 13 -16.281 -1.000 1.041 95 HG22 THR 13 HG22 THR 13 -15.256 -1.718 -0.202 96 HG23 THR 13 HG23 THR 13 -16.603 -0.678 -0.660 97 HA PRO 14 HA PRO 14 -12.748 4.505 -2.175 98 HB2 PRO 14 HB2 PRO 14 -15.000 5.657 -0.583 99 HB3 PRO 14 HB1 PRO 14 -14.300 6.216 -2.114 100 HG2 PRO 14 HG2 PRO 14 -16.641 4.980 -2.065 101 HG3 PRO 14 HG1 PRO 14 -15.476 4.705 -3.375 102 HD2 PRO 14 HD2 PRO 14 -16.200 2.937 -1.101 103 HD3 PRO 14 HD1 PRO 14 -15.699 2.515 -2.749 104 H GLU 15 HN GLU 15 -14.208 3.548 0.896 105 HA GLU 15 HA GLU 15 -12.663 5.247 2.550 106 HB2 GLU 15 HB2 GLU 15 -14.222 2.738 3.062 107 HB3 GLU 15 HB1 GLU 15 -13.342 3.561 4.338 108 HG2 GLU 15 HG2 GLU 15 -15.513 4.779 2.652 109 HG3 GLU 15 HG1 GLU 15 -15.703 4.176 4.296 110 H LYS 16 HN LYS 16 -12.329 1.800 1.724 111 HA LYS 16 HA LYS 16 -9.944 1.546 3.318 112 HB2 LYS 16 HB2 LYS 16 -11.780 -0.231 2.804 113 HB3 LYS 16 HB1 LYS 16 -10.897 -0.479 1.309 114 HG2 LYS 16 HG2 LYS 16 -9.625 -0.714 4.024 115 HG3 LYS 16 HG1 LYS 16 -10.376 -2.070 3.184 116 HD2 LYS 16 HD2 LYS 16 -8.820 -1.725 1.301 117 HD3 LYS 16 HD1 LYS 16 -8.050 -0.417 2.199 118 HE2 LYS 16 HE2 LYS 16 -8.201 -3.308 3.044 119 HE3 LYS 16 HE1 LYS 16 -6.782 -2.490 2.395 120 HZ1 LYS 16 HZ1 LYS 16 -8.146 -1.918 4.968 121 HZ2 LYS 16 HZ2 LYS 16 -6.901 -0.972 4.327 122 HZ3 LYS 16 HZ3 LYS 16 -6.603 -2.578 4.757 123 H LEU 17 HN LEU 17 -10.768 1.963 -0.058 124 HA LEU 17 HA LEU 17 -8.318 1.349 -1.235 125 HB2 LEU 17 HB2 LEU 17 -10.438 1.723 -2.452 126 HB3 LEU 17 HB1 LEU 17 -10.343 3.425 -2.061 127 HG LEU 17 HG LEU 17 -8.240 3.567 -3.393 128 HD11 LEU 17 HD11 LEU 17 -7.894 1.692 -5.042 129 HD12 LEU 17 HD12 LEU 17 -8.932 0.706 -4.012 130 HD13 LEU 17 HD13 LEU 17 -7.416 1.350 -3.382 131 HD21 LEU 17 HD21 LEU 17 -10.351 4.240 -4.344 132 HD22 LEU 17 HD22 LEU 17 -10.710 2.575 -4.796 133 HD23 LEU 17 HD23 LEU 17 -9.377 3.433 -5.572 134 H ALA 18 HN ALA 18 -9.557 4.413 0.036 135 HA ALA 18 HA ALA 18 -7.302 5.982 -0.612 136 HB1 ALA 18 HB1 ALA 18 -9.313 6.363 1.607 137 HB2 ALA 18 HB2 ALA 18 -9.473 6.950 -0.048 138 HB3 ALA 18 HB3 ALA 18 -8.205 7.588 0.995 139 H LYS 19 HN LYS 19 -8.022 3.833 2.036 140 HA LYS 19 HA LYS 19 -5.876 4.709 3.711 141 HB2 LYS 19 HB2 LYS 19 -7.993 3.466 4.435 142 HB3 LYS 19 HB1 LYS 19 -7.224 2.013 3.813 143 HG2 LYS 19 HG2 LYS 19 -6.889 2.148 6.187 144 HG3 LYS 19 HG1 LYS 19 -5.344 2.380 5.366 145 HD2 LYS 19 HD2 LYS 19 -5.525 4.785 5.659 146 HD3 LYS 19 HD1 LYS 19 -7.107 4.591 6.416 147 HE2 LYS 19 HE2 LYS 19 -6.036 3.258 8.202 148 HE3 LYS 19 HE1 LYS 19 -4.468 3.581 7.463 149 HZ1 LYS 19 HZ1 LYS 19 -6.337 5.614 8.548 150 HZ2 LYS 19 HZ2 LYS 19 -4.859 5.952 7.800 151 HZ3 LYS 19 HZ3 LYS 19 -4.891 5.107 9.263 152 HN1 0A1 20 HN 0A1 20 -6.377 2.086 1.395 153 HA 0A1 20 HA 0A1 20 -3.859 0.860 1.627 154 HBC1 0A1 20 HB1 0A1 20 -5.689 1.098 -0.775 155 HBC2 0A1 20 HB2 0A1 20 -5.704 -0.192 0.420 156 HD1 0A1 20 HD1 0A1 20 -4.826 0.460 -2.810 157 HD2 0A1 20 HD2 0A1 20 -3.148 -1.218 0.712 158 HE1 0A1 20 HE1 0A1 20 -3.264 -0.831 -4.182 159 HE2 0A1 20 HE2 0A1 20 -1.572 -2.520 -0.646 160 HMC1 0A1 20 HM1 0A1 20 -1.889 -1.626 -5.058 161 HMC2 0A1 20 HM2 0A1 20 -2.800 -3.084 -4.661 162 HMC3 0A1 20 HM3 0A1 20 -1.121 -3.217 -5.164 163 H GLN 21 HN GLN 21 -5.007 3.519 -0.408 164 HA GLN 21 HA GLN 21 -2.616 4.012 -1.790 165 HB2 GLN 21 HB2 GLN 21 -4.832 5.894 -0.975 166 HB3 GLN 21 HB1 GLN 21 -3.528 6.335 -2.067 167 HG2 GLN 21 HG2 GLN 21 -5.593 4.198 -2.495 168 HG3 GLN 21 HG1 GLN 21 -5.494 5.751 -3.321 169 HE21 GLN 21 HE21 GLN 21 -5.465 3.048 -4.417 170 HE22 GLN 21 HE22 GLN 21 -3.994 2.909 -5.313 171 H ALA 22 HN ALA 22 -3.841 5.291 1.258 172 HA ALA 22 HA ALA 22 -1.724 7.047 1.811 173 HB1 ALA 22 HB1 ALA 22 -3.482 5.574 3.771 174 HB2 ALA 22 HB2 ALA 22 -3.861 7.114 3.001 175 HB3 ALA 22 HB3 ALA 22 -2.504 6.998 4.121 176 H ASP 23 HN ASP 23 -2.137 3.600 2.489 177 HA ASP 23 HA ASP 23 0.275 3.404 4.029 178 HB2 ASP 23 HB2 ASP 23 -1.777 1.826 4.084 179 HB3 ASP 23 HB1 ASP 23 -1.048 1.070 2.669 180 H LEU 24 HN LEU 24 -0.592 3.034 0.654 181 HA LEU 24 HA LEU 24 1.785 1.855 -0.261 182 HB2 LEU 24 HB2 LEU 24 -0.185 3.685 -1.599 183 HB3 LEU 24 HB1 LEU 24 1.215 3.047 -2.438 184 HG LEU 24 HG LEU 24 -1.024 1.414 -1.242 185 HD11 LEU 24 HD11 LEU 24 -1.684 2.618 -3.243 186 HD12 LEU 24 HD12 LEU 24 -1.539 0.892 -3.576 187 HD13 LEU 24 HD13 LEU 24 -0.271 2.002 -4.098 188 HD21 LEU 24 HD21 LEU 24 1.052 0.194 -1.087 189 HD22 LEU 24 HD22 LEU 24 1.448 0.586 -2.761 190 HD23 LEU 24 HD23 LEU 24 0.083 -0.474 -2.401 191 H ALA 25 HN ALA 25 0.963 5.165 0.524 192 HA ALA 25 HA ALA 25 3.233 6.408 -0.574 193 HB1 ALA 25 HB1 ALA 25 1.269 7.662 0.164 194 HB2 ALA 25 HB2 ALA 25 2.736 8.261 0.938 195 HB3 ALA 25 HB3 ALA 25 1.621 7.231 1.837 196 H LYS 26 HN LYS 26 2.764 4.476 2.204 197 HA LYS 26 HA LYS 26 5.328 5.163 3.396 198 HB2 LYS 26 HB2 LYS 26 3.359 3.008 4.187 199 HB3 LYS 26 HB1 LYS 26 4.692 3.618 5.152 200 HG2 LYS 26 HG2 LYS 26 3.604 5.755 5.390 201 HG3 LYS 26 HG1 LYS 26 2.311 5.249 4.299 202 HD2 LYS 26 HD2 LYS 26 1.747 3.435 5.896 203 HD3 LYS 26 HD1 LYS 26 2.956 4.081 7.004 204 HE2 LYS 26 HE2 LYS 26 1.733 6.188 7.119 205 HE3 LYS 26 HE1 LYS 26 0.542 5.568 5.978 206 HZ1 LYS 26 HZ1 LYS 26 1.088 4.484 8.688 207 HZ2 LYS 26 HZ2 LYS 26 -0.024 3.844 7.591 208 HZ3 LYS 26 HZ3 LYS 26 -0.267 5.389 8.232 209 HN1 0A1 27 HN 0A1 27 3.679 2.395 1.930 210 HA 0A1 27 HA 0A1 27 5.792 0.569 2.115 211 HBC1 0A1 27 HB1 0A1 27 3.431 0.695 0.239 212 HBC2 0A1 27 HB2 0A1 27 3.574 -0.242 1.722 213 HD1 0A1 27 HD1 0A1 27 5.223 -2.161 1.780 214 HD2 0A1 27 HD2 0A1 27 4.124 -0.208 -1.829 215 HE1 0A1 27 HE1 0A1 27 6.071 -4.082 0.487 216 HE2 0A1 27 HE2 0A1 27 4.953 -2.100 -3.122 217 HMC1 0A1 27 HM1 0A1 27 5.494 -3.572 -3.981 218 HMC2 0A1 27 HM2 0A1 27 4.245 -4.494 -3.148 219 HMC3 0A1 27 HM3 0A1 27 5.617 -5.332 -3.861 220 H GLN 28 HN GLN 28 4.767 2.536 -0.684 221 HA GLN 28 HA GLN 28 6.768 1.521 -2.402 222 HB2 GLN 28 HB2 GLN 28 5.218 4.111 -2.574 223 HB3 GLN 28 HB1 GLN 28 6.166 3.407 -3.878 224 HG2 GLN 28 HG2 GLN 28 4.715 1.461 -3.916 225 HG3 GLN 28 HG1 GLN 28 3.785 2.113 -2.569 226 HE21 GLN 28 HE21 GLN 28 2.914 1.374 -5.228 227 HE22 GLN 28 HE22 GLN 28 2.203 2.792 -5.922 228 H LYS 29 HN LYS 29 6.684 4.235 -0.189 229 HA LYS 29 HA LYS 29 9.092 5.454 -0.960 230 HB2 LYS 29 HB2 LYS 29 7.395 6.511 0.486 231 HB3 LYS 29 HB1 LYS 29 7.760 5.348 1.754 232 HG2 LYS 29 HG2 LYS 29 10.038 6.208 1.867 233 HG3 LYS 29 HG1 LYS 29 9.640 7.394 0.627 234 HD2 LYS 29 HD2 LYS 29 7.957 8.381 2.082 235 HD3 LYS 29 HD1 LYS 29 8.293 7.166 3.315 236 HE2 LYS 29 HE2 LYS 29 10.210 9.258 2.294 237 HE3 LYS 29 HE1 LYS 29 9.398 9.260 3.857 238 HZ1 LYS 29 HZ1 LYS 29 11.373 7.253 2.925 239 HZ2 LYS 29 HZ2 LYS 29 10.573 7.211 4.414 240 HZ3 LYS 29 HZ3 LYS 29 11.653 8.464 4.069 241 H ASP 30 HN ASP 30 8.351 3.090 1.591 242 HA ASP 30 HA ASP 30 11.033 2.663 2.387 243 HB2 ASP 30 HB2 ASP 30 9.010 2.080 3.745 244 HB3 ASP 30 HB1 ASP 30 8.702 0.747 2.638 245 H LEU 31 HN LEU 31 9.014 1.292 -0.099 246 HA LEU 31 HA LEU 31 10.573 -0.908 -0.848 247 HB2 LEU 31 HB2 LEU 31 8.241 -0.402 -1.598 248 HB3 LEU 31 HB1 LEU 31 8.888 0.865 -2.619 249 HG LEU 31 HG LEU 31 10.256 -0.990 -3.752 250 HD11 LEU 31 HD11 LEU 31 9.225 -3.220 -3.635 251 HD12 LEU 31 HD12 LEU 31 8.187 -2.656 -2.324 252 HD13 LEU 31 HD13 LEU 31 9.936 -2.731 -2.099 253 HD21 LEU 31 HD21 LEU 31 7.253 -0.979 -4.017 254 HD22 LEU 31 HD22 LEU 31 8.407 -1.530 -5.231 255 HD23 LEU 31 HD23 LEU 31 8.356 0.171 -4.772 256 H ALA 32 HN ALA 32 10.685 2.487 -1.824 257 HA ALA 32 HA ALA 32 12.713 2.222 -3.771 258 HB1 ALA 32 HB1 ALA 32 12.954 4.639 -3.588 259 HB2 ALA 32 HB2 ALA 32 12.006 4.630 -2.101 260 HB3 ALA 32 HB3 ALA 32 11.251 4.179 -3.630 261 H ASP 33 HN ASP 33 12.798 2.721 -0.289 262 HA ASP 33 HA ASP 33 15.623 3.143 -0.143 263 HB2 ASP 33 HB2 ASP 33 14.205 3.957 1.649 264 HB3 ASP 33 HB1 ASP 33 13.610 2.332 1.965 265 HN1 0A1 34 HN 0A1 34 13.486 0.372 0.258 266 HA 0A1 34 HA 0A1 34 15.400 -1.563 0.923 267 HBC1 0A1 34 HB1 0A1 34 12.762 -1.728 -0.511 268 HBC2 0A1 34 HB2 0A1 34 13.099 -2.100 1.174 269 HD1 0A1 34 HD1 0A1 34 12.384 -3.527 -1.875 270 HD2 0A1 34 HD2 0A1 34 15.051 -3.986 1.402 271 HE1 0A1 34 HE1 0A1 34 12.727 -5.874 -2.493 272 HE2 0A1 34 HE2 0A1 34 15.403 -6.330 0.803 273 HMC1 0A1 34 HM1 0A1 34 12.999 -9.151 -1.569 274 HMC2 0A1 34 HM2 0A1 34 13.306 -8.097 -2.952 275 HMC3 0A1 34 HM3 0A1 34 12.283 -7.539 -1.634 276 HN1 NH2 35 HN1 NH2 35 14.521 -0.841 -1.493 277 HN2 NH2 35 HN2 NH2 35 14.767 -0.712 -3.195 Start of MODEL 7 1 H1 ACE 0 HA1 ACE 0 14.359 -7.821 3.461 2 H2 ACE 0 HA2 ACE 0 13.182 -8.813 2.605 3 H3 ACE 0 HA3 ACE 0 13.013 -8.600 4.346 4 HA PRO 1 HA PRO 1 11.244 -5.078 1.461 5 HB2 PRO 1 HB2 PRO 1 8.694 -6.037 1.002 6 HB3 PRO 1 HB1 PRO 1 10.041 -6.167 -0.140 7 HG2 PRO 1 HG2 PRO 1 8.927 -8.198 1.709 8 HG3 PRO 1 HG1 PRO 1 9.594 -8.394 0.077 9 HD2 PRO 1 HD2 PRO 1 10.970 -9.062 2.308 10 HD3 PRO 1 HD1 PRO 1 11.758 -8.488 0.825 11 HA PRO 2 HA PRO 2 8.962 -3.374 4.880 12 HB2 PRO 2 HB2 PRO 2 7.496 -1.484 3.547 13 HB3 PRO 2 HB1 PRO 2 9.216 -1.290 3.934 14 HG2 PRO 2 HG2 PRO 2 7.937 -2.054 1.368 15 HG3 PRO 2 HG1 PRO 2 9.356 -1.034 1.669 16 HD2 PRO 2 HD2 PRO 2 9.525 -3.615 0.834 17 HD3 PRO 2 HD1 PRO 2 10.775 -2.822 1.810 18 H THR 3 HN THR 3 6.622 -2.777 5.443 19 HA THR 3 HA THR 3 4.999 -5.027 5.102 20 HB THR 3 HB THR 3 3.179 -3.444 6.030 21 HG1 THR 3 HG1 THR 3 4.079 -1.455 5.535 22 HG21 THR 3 HG21 THR 3 4.401 -5.060 7.396 23 HG22 THR 3 HG22 THR 3 4.147 -3.556 8.281 24 HG23 THR 3 HG23 THR 3 5.726 -3.912 7.580 25 H LYS 4 HN LYS 4 4.178 -5.634 3.210 26 HA LYS 4 HA LYS 4 3.364 -3.646 1.263 27 HB2 LYS 4 HB2 LYS 4 3.014 -5.606 -0.224 28 HB3 LYS 4 HB1 LYS 4 4.655 -5.429 0.374 29 HG2 LYS 4 HG2 LYS 4 4.151 -7.149 2.092 30 HG3 LYS 4 HG1 LYS 4 2.581 -7.389 1.321 31 HD2 LYS 4 HD2 LYS 4 5.209 -7.631 -0.110 32 HD3 LYS 4 HD1 LYS 4 4.362 -9.007 0.611 33 HE2 LYS 4 HE2 LYS 4 2.409 -8.482 -0.825 34 HE3 LYS 4 HE1 LYS 4 3.348 -7.196 -1.583 35 HZ1 LYS 4 HZ1 LYS 4 3.383 -9.215 -2.904 36 HZ2 LYS 4 HZ2 LYS 4 4.035 -10.085 -1.611 37 HZ3 LYS 4 HZ3 LYS 4 4.935 -8.851 -2.340 38 HA PRO 5 HA PRO 5 -0.818 -3.984 2.712 39 HB2 PRO 5 HB2 PRO 5 -1.916 -2.229 0.961 40 HB3 PRO 5 HB1 PRO 5 -0.943 -1.709 2.350 41 HG2 PRO 5 HG2 PRO 5 -0.183 -1.915 -0.513 42 HG3 PRO 5 HG1 PRO 5 0.263 -0.695 0.695 43 HD2 PRO 5 HD2 PRO 5 1.900 -2.752 -0.078 44 HD3 PRO 5 HD1 PRO 5 2.000 -1.932 1.493 45 H THR 6 HN THR 6 -2.675 -5.019 2.110 46 HA THR 6 HA THR 6 -2.485 -6.842 -0.078 47 HB THR 6 HB THR 6 -3.548 -7.499 2.024 48 HG1 THR 6 HG1 THR 6 -4.303 -8.653 0.284 49 HG21 THR 6 HG21 THR 6 -5.686 -5.489 1.318 50 HG22 THR 6 HG22 THR 6 -4.538 -5.356 2.650 51 HG23 THR 6 HG23 THR 6 -5.751 -6.634 2.657 52 H LYS 7 HN LYS 7 -3.823 -6.969 -1.912 53 HA LYS 7 HA LYS 7 -4.489 -4.439 -3.057 54 HB2 LYS 7 HB2 LYS 7 -5.087 -7.212 -4.107 55 HB3 LYS 7 HB1 LYS 7 -5.127 -5.719 -5.032 56 HG2 LYS 7 HG2 LYS 7 -2.690 -6.980 -3.795 57 HG3 LYS 7 HG1 LYS 7 -3.107 -6.958 -5.507 58 HD2 LYS 7 HD2 LYS 7 -2.932 -4.530 -5.529 59 HD3 LYS 7 HD1 LYS 7 -2.553 -4.530 -3.808 60 HE2 LYS 7 HE2 LYS 7 -0.529 -4.290 -5.130 61 HE3 LYS 7 HE1 LYS 7 -0.523 -5.817 -4.251 62 HZ1 LYS 7 HZ1 LYS 7 -1.176 -5.460 -7.124 63 HZ2 LYS 7 HZ2 LYS 7 -1.213 -6.932 -6.295 64 HZ3 LYS 7 HZ3 LYS 7 0.253 -6.115 -6.503 65 HA PRO 8 HA PRO 8 -8.671 -4.345 -1.581 66 HB2 PRO 8 HB2 PRO 8 -9.503 -2.192 -3.012 67 HB3 PRO 8 HB1 PRO 8 -8.445 -2.049 -1.596 68 HG2 PRO 8 HG2 PRO 8 -7.757 -1.943 -4.480 69 HG3 PRO 8 HG1 PRO 8 -7.113 -0.992 -3.129 70 HD2 PRO 8 HD2 PRO 8 -5.815 -3.124 -4.236 71 HD3 PRO 8 HD1 PRO 8 -5.592 -2.593 -2.559 72 H GLY 9 HN GLY 9 -9.510 -6.245 -2.455 73 HA2 GLY 9 HA2 GLY 9 -10.455 -6.145 -5.229 74 HA3 GLY 9 HA1 GLY 9 -10.304 -7.592 -4.254 75 H ASP 10 HN ASP 10 -11.752 -7.635 -2.314 76 HA ASP 10 HA ASP 10 -14.454 -6.973 -3.207 77 HB2 ASP 10 HB2 ASP 10 -13.858 -9.302 -2.469 78 HB3 ASP 10 HB1 ASP 10 -13.616 -8.668 -0.846 79 H ASN 11 HN ASN 11 -12.120 -6.092 -0.888 80 HA ASN 11 HA ASN 11 -14.044 -4.566 0.710 81 HB2 ASN 11 HB2 ASN 11 -11.116 -5.176 1.188 82 HB3 ASN 11 HB1 ASN 11 -12.124 -4.218 2.262 83 HD21 ASN 11 HD21 ASN 11 -14.472 -5.852 1.946 84 HD22 ASN 11 HD22 ASN 11 -14.167 -7.322 2.801 85 H ALA 12 HN ALA 12 -13.126 -3.932 -2.036 86 HA ALA 12 HA ALA 12 -11.159 -1.875 -1.948 87 HB1 ALA 12 HB1 ALA 12 -11.513 -3.314 -3.891 88 HB2 ALA 12 HB2 ALA 12 -11.643 -1.603 -4.303 89 HB3 ALA 12 HB3 ALA 12 -13.100 -2.582 -4.131 90 H THR 13 HN THR 13 -13.750 -1.502 -0.403 91 HA THR 13 HA THR 13 -15.253 0.615 -1.345 92 HB THR 13 HB THR 13 -15.387 1.323 1.097 93 HG1 THR 13 HG1 THR 13 -13.411 -0.635 1.202 94 HG21 THR 13 HG21 THR 13 -17.025 -0.156 0.068 95 HG22 THR 13 HG22 THR 13 -16.710 -0.629 1.737 96 HG23 THR 13 HG23 THR 13 -15.999 -1.549 0.411 97 HA PRO 14 HA PRO 14 -12.661 4.070 -1.917 98 HB2 PRO 14 HB2 PRO 14 -14.215 6.038 -0.676 99 HB3 PRO 14 HB1 PRO 14 -14.379 5.498 -2.355 100 HG2 PRO 14 HG2 PRO 14 -15.985 4.772 0.019 101 HG3 PRO 14 HG1 PRO 14 -16.471 4.933 -1.679 102 HD2 PRO 14 HD2 PRO 14 -16.141 2.535 -0.493 103 HD3 PRO 14 HD1 PRO 14 -15.806 2.796 -2.212 104 H GLU 15 HN GLU 15 -13.977 3.562 1.301 105 HA GLU 15 HA GLU 15 -12.232 5.252 2.720 106 HB2 GLU 15 HB2 GLU 15 -13.633 2.734 3.610 107 HB3 GLU 15 HB1 GLU 15 -12.892 3.909 4.679 108 HG2 GLU 15 HG2 GLU 15 -14.463 5.599 3.976 109 HG3 GLU 15 HG1 GLU 15 -15.171 4.488 2.808 110 H LYS 16 HN LYS 16 -12.104 1.755 2.080 111 HA LYS 16 HA LYS 16 -9.556 1.447 3.361 112 HB2 LYS 16 HB2 LYS 16 -11.397 -0.325 3.102 113 HB3 LYS 16 HB1 LYS 16 -10.820 -0.514 1.454 114 HG2 LYS 16 HG2 LYS 16 -8.623 -1.153 2.275 115 HG3 LYS 16 HG1 LYS 16 -9.164 -0.920 3.938 116 HD2 LYS 16 HD2 LYS 16 -10.944 -2.641 3.479 117 HD3 LYS 16 HD1 LYS 16 -10.127 -2.970 1.952 118 HE2 LYS 16 HE2 LYS 16 -8.880 -3.205 4.688 119 HE3 LYS 16 HE1 LYS 16 -9.490 -4.552 3.730 120 HZ1 LYS 16 HZ1 LYS 16 -7.843 -4.113 2.062 121 HZ2 LYS 16 HZ2 LYS 16 -7.074 -4.255 3.562 122 HZ3 LYS 16 HZ3 LYS 16 -7.311 -2.729 2.877 123 H LEU 17 HN LEU 17 -10.729 1.949 0.125 124 HA LEU 17 HA LEU 17 -8.441 1.238 -1.312 125 HB2 LEU 17 HB2 LEU 17 -10.648 1.570 -2.308 126 HB3 LEU 17 HB1 LEU 17 -10.572 3.278 -1.932 127 HG LEU 17 HG LEU 17 -8.673 3.514 -3.503 128 HD11 LEU 17 HD11 LEU 17 -9.216 0.595 -3.984 129 HD12 LEU 17 HD12 LEU 17 -7.691 1.358 -3.524 130 HD13 LEU 17 HD13 LEU 17 -8.359 1.620 -5.133 131 HD21 LEU 17 HD21 LEU 17 -10.014 3.268 -5.535 132 HD22 LEU 17 HD22 LEU 17 -10.948 3.975 -4.217 133 HD23 LEU 17 HD23 LEU 17 -11.171 2.279 -4.643 134 H ALA 18 HN ALA 18 -9.505 4.422 -0.112 135 HA ALA 18 HA ALA 18 -7.176 5.805 -0.960 136 HB1 ALA 18 HB1 ALA 18 -9.282 6.950 -0.459 137 HB2 ALA 18 HB2 ALA 18 -7.950 7.606 0.492 138 HB3 ALA 18 HB3 ALA 18 -9.115 6.515 1.242 139 H LYS 19 HN LYS 19 -8.028 4.045 1.949 140 HA LYS 19 HA LYS 19 -5.798 4.837 3.508 141 HB2 LYS 19 HB2 LYS 19 -7.907 3.741 4.348 142 HB3 LYS 19 HB1 LYS 19 -7.318 2.231 3.672 143 HG2 LYS 19 HG2 LYS 19 -5.450 2.216 5.171 144 HG3 LYS 19 HG1 LYS 19 -5.854 3.830 5.758 145 HD2 LYS 19 HD2 LYS 19 -6.603 2.187 7.362 146 HD3 LYS 19 HD1 LYS 19 -8.005 2.942 6.601 147 HE2 LYS 19 HE2 LYS 19 -8.169 1.008 5.073 148 HE3 LYS 19 HE1 LYS 19 -6.823 0.255 5.924 149 HZ1 LYS 19 HZ1 LYS 19 -8.923 -0.600 6.708 150 HZ2 LYS 19 HZ2 LYS 19 -9.457 0.952 7.100 151 HZ3 LYS 19 HZ3 LYS 19 -8.162 0.266 7.943 152 HN1 0A1 20 HN 0A1 20 -6.391 2.226 1.231 153 HA 0A1 20 HA 0A1 20 -3.910 0.922 1.393 154 HBC1 0A1 20 HB1 0A1 20 -5.913 1.238 -0.847 155 HBC2 0A1 20 HB2 0A1 20 -5.720 -0.134 0.234 156 HD1 0A1 20 HD1 0A1 20 -4.998 1.120 -2.970 157 HD2 0A1 20 HD2 0A1 20 -3.400 -1.359 0.086 158 HE1 0A1 20 HE1 0A1 20 -3.574 0.017 -4.626 159 HE2 0A1 20 HE2 0A1 20 -1.958 -2.475 -1.559 160 HMC1 0A1 20 HM1 0A1 20 -2.096 -0.508 -5.582 161 HMC2 0A1 20 HM2 0A1 20 -3.187 -1.891 -5.688 162 HMC3 0A1 20 HM3 0A1 20 -1.498 -2.072 -6.146 163 H GLN 21 HN GLN 21 -5.014 3.651 -0.568 164 HA GLN 21 HA GLN 21 -2.645 4.025 -2.044 165 HB2 GLN 21 HB2 GLN 21 -4.722 6.065 -1.226 166 HB3 GLN 21 HB1 GLN 21 -3.511 6.297 -2.475 167 HG2 GLN 21 HG2 GLN 21 -5.753 4.296 -2.495 168 HG3 GLN 21 HG1 GLN 21 -5.636 5.761 -3.468 169 HE21 GLN 21 HE21 GLN 21 -5.893 2.946 -4.251 170 HE22 GLN 21 HE22 GLN 21 -4.557 2.620 -5.296 171 H ALA 22 HN ALA 22 -3.743 5.384 1.029 172 HA ALA 22 HA ALA 22 -1.501 7.060 1.446 173 HB1 ALA 22 HB1 ALA 22 -2.263 7.196 3.756 174 HB2 ALA 22 HB2 ALA 22 -3.348 5.830 3.489 175 HB3 ALA 22 HB3 ALA 22 -3.620 7.352 2.640 176 H ASP 23 HN ASP 23 -2.166 3.703 2.188 177 HA ASP 23 HA ASP 23 0.112 3.262 3.829 178 HB2 ASP 23 HB2 ASP 23 -2.006 1.815 3.612 179 HB3 ASP 23 HB1 ASP 23 -1.250 1.144 2.172 180 H LEU 24 HN LEU 24 -0.513 3.092 0.384 181 HA LEU 24 HA LEU 24 1.866 1.857 -0.439 182 HB2 LEU 24 HB2 LEU 24 0.085 3.859 -1.805 183 HB3 LEU 24 HB1 LEU 24 1.463 3.117 -2.592 184 HG LEU 24 HG LEU 24 -0.977 1.682 -1.545 185 HD11 LEU 24 HD11 LEU 24 -1.403 1.211 -3.900 186 HD12 LEU 24 HD12 LEU 24 0.009 2.165 -4.349 187 HD13 LEU 24 HD13 LEU 24 -1.377 2.947 -3.590 188 HD21 LEU 24 HD21 LEU 24 1.495 0.624 -2.909 189 HD22 LEU 24 HD22 LEU 24 0.021 -0.301 -2.626 190 HD23 LEU 24 HD23 LEU 24 0.970 0.283 -1.260 191 H ALA 25 HN ALA 25 1.124 5.152 0.449 192 HA ALA 25 HA ALA 25 3.458 6.382 -0.520 193 HB1 ALA 25 HB1 ALA 25 2.914 8.207 0.992 194 HB2 ALA 25 HB2 ALA 25 1.779 7.171 1.856 195 HB3 ALA 25 HB3 ALA 25 1.461 7.624 0.181 196 H LYS 26 HN LYS 26 2.828 4.439 2.244 197 HA LYS 26 HA LYS 26 5.365 5.076 3.516 198 HB2 LYS 26 HB2 LYS 26 3.225 3.070 4.248 199 HB3 LYS 26 HB1 LYS 26 4.637 3.448 5.219 200 HG2 LYS 26 HG2 LYS 26 3.842 5.734 5.506 201 HG3 LYS 26 HG1 LYS 26 2.427 5.365 4.513 202 HD2 LYS 26 HD2 LYS 26 1.721 3.682 6.120 203 HD3 LYS 26 HD1 LYS 26 3.154 3.997 7.098 204 HE2 LYS 26 HE2 LYS 26 2.395 6.276 7.492 205 HE3 LYS 26 HE1 LYS 26 0.978 5.986 6.486 206 HZ1 LYS 26 HZ1 LYS 26 0.246 4.302 8.049 207 HZ2 LYS 26 HZ2 LYS 26 0.465 5.777 8.843 208 HZ3 LYS 26 HZ3 LYS 26 1.616 4.551 9.007 209 HN1 0A1 27 HN 0A1 27 3.730 2.326 2.014 210 HA 0A1 27 HA 0A1 27 5.799 0.458 2.288 211 HBC1 0A1 27 HB1 0A1 27 3.544 0.661 0.290 212 HBC2 0A1 27 HB2 0A1 27 3.580 -0.291 1.768 213 HD1 0A1 27 HD1 0A1 27 3.578 -0.652 -1.598 214 HD2 0A1 27 HD2 0A1 27 5.909 -1.855 1.749 215 HE1 0A1 27 HE1 0A1 27 4.403 -2.571 -2.875 216 HE2 0A1 27 HE2 0A1 27 6.746 -3.794 0.480 217 HMC1 0A1 27 HM1 0A1 27 5.054 -5.952 -2.858 218 HMC2 0A1 27 HM2 0A1 27 5.293 -4.534 -3.881 219 HMC3 0A1 27 HM3 0A1 27 4.121 -4.478 -2.570 220 H GLN 28 HN GLN 28 4.893 2.369 -0.588 221 HA GLN 28 HA GLN 28 7.045 1.451 -2.154 222 HB2 GLN 28 HB2 GLN 28 5.230 3.832 -2.397 223 HB3 GLN 28 HB1 GLN 28 6.485 3.482 -3.579 224 HG2 GLN 28 HG2 GLN 28 5.465 1.336 -4.063 225 HG3 GLN 28 HG1 GLN 28 4.239 1.620 -2.829 226 HE21 GLN 28 HE21 GLN 28 2.623 1.384 -4.419 227 HE22 GLN 28 HE22 GLN 28 2.268 2.671 -5.521 228 H LYS 29 HN LYS 29 6.860 3.945 0.239 229 HA LYS 29 HA LYS 29 9.080 5.484 -0.517 230 HB2 LYS 29 HB2 LYS 29 7.465 6.213 1.172 231 HB3 LYS 29 HB1 LYS 29 7.957 4.896 2.227 232 HG2 LYS 29 HG2 LYS 29 10.198 5.854 2.361 233 HG3 LYS 29 HG1 LYS 29 9.676 7.190 1.339 234 HD2 LYS 29 HD2 LYS 29 8.021 7.835 3.018 235 HD3 LYS 29 HD1 LYS 29 8.522 6.485 4.037 236 HE2 LYS 29 HE2 LYS 29 10.270 8.795 3.190 237 HE3 LYS 29 HE1 LYS 29 9.509 8.610 4.769 238 HZ1 LYS 29 HZ1 LYS 29 11.555 6.801 3.592 239 HZ2 LYS 29 HZ2 LYS 29 10.794 6.569 5.087 240 HZ3 LYS 29 HZ3 LYS 29 11.797 7.905 4.850 241 H ASP 30 HN ASP 30 8.839 2.919 1.951 242 HA ASP 30 HA ASP 30 11.653 2.666 2.254 243 HB2 ASP 30 HB2 ASP 30 9.988 2.006 3.992 244 HB3 ASP 30 HB1 ASP 30 9.521 0.646 2.978 245 H LEU 31 HN LEU 31 9.265 1.144 0.217 246 HA LEU 31 HA LEU 31 10.746 -1.047 -0.695 247 HB2 LEU 31 HB2 LEU 31 8.311 -0.675 -1.048 248 HB3 LEU 31 HB1 LEU 31 8.707 0.571 -2.212 249 HG LEU 31 HG LEU 31 9.882 -1.194 -3.567 250 HD11 LEU 31 HD11 LEU 31 8.563 -2.962 -1.523 251 HD12 LEU 31 HD12 LEU 31 10.272 -2.897 -1.958 252 HD13 LEU 31 HD13 LEU 31 9.094 -3.533 -3.103 253 HD21 LEU 31 HD21 LEU 31 7.666 -0.352 -4.129 254 HD22 LEU 31 HD22 LEU 31 6.933 -1.550 -3.062 255 HD23 LEU 31 HD23 LEU 31 7.809 -2.069 -4.503 256 H ALA 32 HN ALA 32 10.693 2.315 -1.710 257 HA ALA 32 HA ALA 32 12.223 2.064 -4.054 258 HB1 ALA 32 HB1 ALA 32 10.976 4.091 -3.479 259 HB2 ALA 32 HB2 ALA 32 12.669 4.446 -3.820 260 HB3 ALA 32 HB3 ALA 32 12.095 4.401 -2.152 261 H ASP 33 HN ASP 33 13.107 2.165 -0.681 262 HA ASP 33 HA ASP 33 15.942 2.399 -1.237 263 HB2 ASP 33 HB2 ASP 33 15.107 3.442 0.784 264 HB3 ASP 33 HB1 ASP 33 14.420 1.918 1.333 265 HN1 0A1 34 HN 0A1 34 13.608 -0.060 -0.384 266 HA 0A1 34 HA 0A1 34 15.341 -2.235 0.001 267 HBC1 0A1 34 HB1 0A1 34 12.534 -2.141 -1.090 268 HBC2 0A1 34 HB2 0A1 34 12.988 -2.344 0.595 269 HD1 0A1 34 HD1 0A1 34 12.020 -4.013 -2.335 270 HD2 0A1 34 HD2 0A1 34 14.544 -4.441 1.062 271 HE1 0A1 34 HE1 0A1 34 12.035 -6.443 -2.662 272 HE2 0A1 34 HE2 0A1 34 14.566 -6.865 0.752 273 HMC1 0A1 34 HM1 0A1 34 14.727 -9.684 -1.095 274 HMC2 0A1 34 HM2 0A1 34 14.127 -9.119 0.467 275 HMC3 0A1 34 HM3 0A1 34 15.230 -8.115 -0.466 276 HN1 NH2 35 HN1 NH2 35 14.420 -1.194 -2.216 277 HN2 NH2 35 HN2 NH2 35 14.541 -0.937 -3.919 Start of MODEL 8 1 H1 ACE 0 HA1 ACE 0 12.841 -8.142 4.505 2 H2 ACE 0 HA2 ACE 0 14.396 -7.650 3.840 3 H3 ACE 0 HA3 ACE 0 13.277 -8.549 2.818 4 HA PRO 1 HA PRO 1 11.608 -4.691 1.377 5 HB2 PRO 1 HB2 PRO 1 9.053 -5.585 0.845 6 HB3 PRO 1 HB1 PRO 1 10.430 -5.791 -0.247 7 HG2 PRO 1 HG2 PRO 1 9.195 -7.736 1.619 8 HG3 PRO 1 HG1 PRO 1 9.886 -7.994 0.005 9 HD2 PRO 1 HD2 PRO 1 11.204 -8.655 2.270 10 HD3 PRO 1 HD1 PRO 1 12.034 -8.131 0.793 11 HA PRO 2 HA PRO 2 9.195 -2.945 4.706 12 HB2 PRO 2 HB2 PRO 2 7.564 -1.248 3.297 13 HB3 PRO 2 HB1 PRO 2 9.258 -0.893 3.680 14 HG2 PRO 2 HG2 PRO 2 8.067 -1.865 1.143 15 HG3 PRO 2 HG1 PRO 2 9.394 -0.721 1.407 16 HD2 PRO 2 HD2 PRO 2 9.789 -3.300 0.674 17 HD3 PRO 2 HD1 PRO 2 10.953 -2.378 1.643 18 H THR 3 HN THR 3 6.788 -2.426 5.186 19 HA THR 3 HA THR 3 5.345 -4.864 4.866 20 HB THR 3 HB THR 3 3.513 -3.404 6.034 21 HG1 THR 3 HG1 THR 3 4.136 -1.472 6.681 22 HG21 THR 3 HG21 THR 3 6.118 -4.071 7.404 23 HG22 THR 3 HG22 THR 3 4.802 -5.205 7.097 24 HG23 THR 3 HG23 THR 3 4.557 -3.845 8.193 25 H LYS 4 HN LYS 4 4.291 -5.365 3.081 26 HA LYS 4 HA LYS 4 3.194 -3.268 1.397 27 HB2 LYS 4 HB2 LYS 4 2.726 -5.159 -0.179 28 HB3 LYS 4 HB1 LYS 4 4.421 -4.904 0.198 29 HG2 LYS 4 HG2 LYS 4 4.039 -6.737 1.991 30 HG3 LYS 4 HG1 LYS 4 2.618 -7.134 1.017 31 HD2 LYS 4 HD2 LYS 4 5.438 -6.934 -0.021 32 HD3 LYS 4 HD1 LYS 4 4.616 -8.448 0.378 33 HE2 LYS 4 HE2 LYS 4 2.947 -8.007 -1.338 34 HE3 LYS 4 HE1 LYS 4 3.694 -6.451 -1.692 35 HZ1 LYS 4 HZ1 LYS 4 4.354 -8.107 -3.302 36 HZ2 LYS 4 HZ2 LYS 4 4.948 -9.112 -2.083 37 HZ3 LYS 4 HZ3 LYS 4 5.698 -7.630 -2.391 38 HA PRO 5 HA PRO 5 -0.783 -3.906 3.127 39 HB2 PRO 5 HB2 PRO 5 -2.208 -2.315 1.458 40 HB3 PRO 5 HB1 PRO 5 -1.088 -1.675 2.671 41 HG2 PRO 5 HG2 PRO 5 -0.797 -1.821 -0.244 42 HG3 PRO 5 HG1 PRO 5 -0.044 -0.720 0.920 43 HD2 PRO 5 HD2 PRO 5 1.128 -2.996 -0.291 44 HD3 PRO 5 HD1 PRO 5 1.816 -1.981 0.988 45 H THR 6 HN THR 6 -3.031 -4.499 2.541 46 HA THR 6 HA THR 6 -2.996 -6.780 0.800 47 HB THR 6 HB THR 6 -4.213 -6.843 2.943 48 HG1 THR 6 HG1 THR 6 -5.870 -8.018 2.142 49 HG21 THR 6 HG21 THR 6 -6.365 -5.682 3.172 50 HG22 THR 6 HG22 THR 6 -6.081 -4.863 1.636 51 HG23 THR 6 HG23 THR 6 -5.027 -4.544 3.014 52 H LYS 7 HN LYS 7 -4.288 -7.110 -1.026 53 HA LYS 7 HA LYS 7 -4.661 -4.754 -2.628 54 HB2 LYS 7 HB2 LYS 7 -5.273 -7.645 -3.260 55 HB3 LYS 7 HB1 LYS 7 -5.232 -6.325 -4.420 56 HG2 LYS 7 HG2 LYS 7 -2.906 -7.399 -2.840 57 HG3 LYS 7 HG1 LYS 7 -3.199 -7.606 -4.569 58 HD2 LYS 7 HD2 LYS 7 -3.048 -5.158 -4.847 59 HD3 LYS 7 HD1 LYS 7 -2.663 -5.008 -3.134 60 HE2 LYS 7 HE2 LYS 7 -0.651 -4.936 -4.520 61 HE3 LYS 7 HE1 LYS 7 -0.651 -6.330 -3.446 62 HZ1 LYS 7 HZ1 LYS 7 0.082 -6.832 -5.731 63 HZ2 LYS 7 HZ2 LYS 7 -1.460 -6.427 -6.299 64 HZ3 LYS 7 HZ3 LYS 7 -1.260 -7.740 -5.253 65 HA PRO 8 HA PRO 8 -8.996 -4.443 -1.656 66 HB2 PRO 8 HB2 PRO 8 -9.506 -2.232 -3.103 67 HB3 PRO 8 HB1 PRO 8 -8.566 -2.165 -1.600 68 HG2 PRO 8 HG2 PRO 8 -7.629 -2.089 -4.414 69 HG3 PRO 8 HG1 PRO 8 -7.039 -1.194 -3.001 70 HD2 PRO 8 HD2 PRO 8 -5.843 -3.454 -4.039 71 HD3 PRO 8 HD1 PRO 8 -5.640 -2.871 -2.377 72 H GLY 9 HN GLY 9 -9.936 -6.210 -2.643 73 HA2 GLY 9 HA2 GLY 9 -10.395 -6.086 -5.537 74 HA3 GLY 9 HA1 GLY 9 -10.602 -7.505 -4.529 75 H ASP 10 HN ASP 10 -12.337 -7.328 -2.883 76 HA ASP 10 HA ASP 10 -14.698 -6.087 -4.088 77 HB2 ASP 10 HB2 ASP 10 -14.926 -8.454 -3.617 78 HB3 ASP 10 HB1 ASP 10 -14.452 -8.200 -1.940 79 H ASN 11 HN ASN 11 -12.633 -5.933 -1.366 80 HA ASN 11 HA ASN 11 -14.426 -4.221 0.163 81 HB2 ASN 11 HB2 ASN 11 -11.607 -5.164 0.748 82 HB3 ASN 11 HB1 ASN 11 -12.601 -4.220 1.846 83 HD21 ASN 11 HD21 ASN 11 -15.058 -5.625 1.206 84 HD22 ASN 11 HD22 ASN 11 -14.929 -7.179 1.948 85 H ALA 12 HN ALA 12 -13.259 -3.530 -2.471 86 HA ALA 12 HA ALA 12 -11.157 -1.635 -2.070 87 HB1 ALA 12 HB1 ALA 12 -12.860 -2.141 -4.492 88 HB2 ALA 12 HB2 ALA 12 -11.359 -2.984 -4.102 89 HB3 ALA 12 HB3 ALA 12 -11.337 -1.254 -4.451 90 H THR 13 HN THR 13 -13.741 -1.111 -0.711 91 HA THR 13 HA THR 13 -15.153 1.010 -1.860 92 HB THR 13 HB THR 13 -15.634 1.651 0.558 93 HG1 THR 13 HG1 THR 13 -14.904 0.152 2.126 94 HG21 THR 13 HG21 THR 13 -17.000 -0.329 0.977 95 HG22 THR 13 HG22 THR 13 -16.093 -1.222 -0.244 96 HG23 THR 13 HG23 THR 13 -17.090 0.156 -0.715 97 HA PRO 14 HA PRO 14 -12.536 4.568 -1.917 98 HB2 PRO 14 HB2 PRO 14 -14.570 5.910 -0.190 99 HB3 PRO 14 HB1 PRO 14 -13.871 6.443 -1.730 100 HG2 PRO 14 HG2 PRO 14 -16.338 5.480 -1.612 101 HG3 PRO 14 HG1 PRO 14 -15.272 5.139 -2.988 102 HD2 PRO 14 HD2 PRO 14 -16.109 3.356 -0.770 103 HD3 PRO 14 HD1 PRO 14 -15.701 2.963 -2.448 104 H GLU 15 HN GLU 15 -13.950 3.616 1.154 105 HA GLU 15 HA GLU 15 -12.261 5.098 2.850 106 HB2 GLU 15 HB2 GLU 15 -13.777 2.540 3.336 107 HB3 GLU 15 HB1 GLU 15 -13.045 3.525 4.591 108 HG2 GLU 15 HG2 GLU 15 -14.513 5.356 4.085 109 HG3 GLU 15 HG1 GLU 15 -15.174 4.487 2.701 110 H LYS 16 HN LYS 16 -12.095 1.705 1.759 111 HA LYS 16 HA LYS 16 -9.596 1.343 3.180 112 HB2 LYS 16 HB2 LYS 16 -11.445 -0.408 2.952 113 HB3 LYS 16 HB1 LYS 16 -10.871 -0.637 1.308 114 HG2 LYS 16 HG2 LYS 16 -8.750 -1.380 2.048 115 HG3 LYS 16 HG1 LYS 16 -9.081 -0.882 3.707 116 HD2 LYS 16 HD2 LYS 16 -10.917 -2.554 3.781 117 HD3 LYS 16 HD1 LYS 16 -10.424 -3.108 2.179 118 HE2 LYS 16 HE2 LYS 16 -8.265 -3.762 3.016 119 HE3 LYS 16 HE1 LYS 16 -8.621 -3.061 4.594 120 HZ1 LYS 16 HZ1 LYS 16 -8.904 -5.436 4.652 121 HZ2 LYS 16 HZ2 LYS 16 -9.999 -5.384 3.366 122 HZ3 LYS 16 HZ3 LYS 16 -10.406 -4.687 4.851 123 H LEU 17 HN LEU 17 -10.709 1.890 -0.067 124 HA LEU 17 HA LEU 17 -8.397 1.200 -1.477 125 HB2 LEU 17 HB2 LEU 17 -10.552 1.700 -2.532 126 HB3 LEU 17 HB1 LEU 17 -10.415 3.373 -2.037 127 HG LEU 17 HG LEU 17 -8.411 3.596 -3.500 128 HD11 LEU 17 HD11 LEU 17 -8.179 1.821 -5.275 129 HD12 LEU 17 HD12 LEU 17 -9.158 0.778 -4.242 130 HD13 LEU 17 HD13 LEU 17 -7.601 1.377 -3.671 131 HD21 LEU 17 HD21 LEU 17 -9.684 3.634 -5.586 132 HD22 LEU 17 HD22 LEU 17 -10.617 4.295 -4.243 133 HD23 LEU 17 HD23 LEU 17 -10.948 2.665 -4.827 134 H ALA 18 HN ALA 18 -9.386 4.293 -0.038 135 HA ALA 18 HA ALA 18 -7.007 5.682 -0.715 136 HB1 ALA 18 HB1 ALA 18 -7.764 7.368 0.870 137 HB2 ALA 18 HB2 ALA 18 -8.968 6.248 1.508 138 HB3 ALA 18 HB3 ALA 18 -9.096 6.830 -0.152 139 H LYS 19 HN LYS 19 -7.954 3.675 2.001 140 HA LYS 19 HA LYS 19 -5.772 4.267 3.698 141 HB2 LYS 19 HB2 LYS 19 -7.823 3.077 4.427 142 HB3 LYS 19 HB1 LYS 19 -7.339 1.688 3.464 143 HG2 LYS 19 HG2 LYS 19 -5.299 1.491 4.848 144 HG3 LYS 19 HG1 LYS 19 -5.899 2.811 5.857 145 HD2 LYS 19 HD2 LYS 19 -7.907 1.480 6.364 146 HD3 LYS 19 HD1 LYS 19 -7.253 0.153 5.402 147 HE2 LYS 19 HE2 LYS 19 -5.294 0.084 6.912 148 HE3 LYS 19 HE1 LYS 19 -6.048 1.332 7.901 149 HZ1 LYS 19 HZ1 LYS 19 -7.898 -0.163 8.315 150 HZ2 LYS 19 HZ2 LYS 19 -6.441 -0.870 8.803 151 HZ3 LYS 19 HZ3 LYS 19 -7.178 -1.360 7.362 152 HN1 0A1 20 HN 0A1 20 -6.294 1.840 1.200 153 HA 0A1 20 HA 0A1 20 -3.815 0.534 1.347 154 HBC1 0A1 20 HB1 0A1 20 -5.803 0.960 -0.886 155 HBC2 0A1 20 HB2 0A1 20 -5.584 -0.474 0.104 156 HD1 0A1 20 HD1 0A1 20 -4.955 0.946 -3.027 157 HD2 0A1 20 HD2 0A1 20 -3.196 -1.614 -0.127 158 HE1 0A1 20 HE1 0A1 20 -3.534 -0.032 -4.770 159 HE2 0A1 20 HE2 0A1 20 -1.764 -2.607 -1.863 160 HMC1 0A1 20 HM1 0A1 20 -2.338 -3.199 -5.939 161 HMC2 0A1 20 HM2 0A1 20 -2.291 -1.483 -6.344 162 HMC3 0A1 20 HM3 0A1 20 -3.587 -2.107 -5.330 163 H GLN 21 HN GLN 21 -4.884 3.303 -0.592 164 HA GLN 21 HA GLN 21 -2.454 3.759 -1.934 165 HB2 GLN 21 HB2 GLN 21 -4.667 5.679 -1.196 166 HB3 GLN 21 HB1 GLN 21 -3.376 6.033 -2.336 167 HG2 GLN 21 HG2 GLN 21 -4.122 4.217 -3.766 168 HG3 GLN 21 HG1 GLN 21 -5.394 3.825 -2.611 169 HE21 GLN 21 HE21 GLN 21 -5.557 4.592 -5.410 170 HE22 GLN 21 HE22 GLN 21 -6.563 5.995 -5.468 171 H ALA 22 HN ALA 22 -3.731 5.022 1.103 172 HA ALA 22 HA ALA 22 -1.629 6.811 1.659 173 HB1 ALA 22 HB1 ALA 22 -3.780 6.880 2.824 174 HB2 ALA 22 HB2 ALA 22 -2.434 6.778 3.959 175 HB3 ALA 22 HB3 ALA 22 -3.404 5.345 3.608 176 H ASP 23 HN ASP 23 -2.094 3.394 2.447 177 HA ASP 23 HA ASP 23 0.270 3.159 4.009 178 HB2 ASP 23 HB2 ASP 23 -1.736 1.561 3.974 179 HB3 ASP 23 HB1 ASP 23 -1.028 0.890 2.506 180 H LEU 24 HN LEU 24 -0.463 2.839 0.597 181 HA LEU 24 HA LEU 24 1.960 1.739 -0.279 182 HB2 LEU 24 HB2 LEU 24 0.036 3.621 -1.621 183 HB3 LEU 24 HB1 LEU 24 1.448 2.977 -2.431 184 HG LEU 24 HG LEU 24 -0.858 1.363 -1.346 185 HD11 LEU 24 HD11 LEU 24 -1.419 2.640 -3.337 186 HD12 LEU 24 HD12 LEU 24 -1.318 0.918 -3.703 187 HD13 LEU 24 HD13 LEU 24 -0.000 1.998 -4.162 188 HD21 LEU 24 HD21 LEU 24 1.198 0.099 -1.165 189 HD22 LEU 24 HD22 LEU 24 1.633 0.512 -2.823 190 HD23 LEU 24 HD23 LEU 24 0.239 -0.522 -2.509 191 H ALA 25 HN ALA 25 1.091 4.983 0.666 192 HA ALA 25 HA ALA 25 3.313 6.323 -0.428 193 HB1 ALA 25 HB1 ALA 25 1.310 7.494 0.355 194 HB2 ALA 25 HB2 ALA 25 2.770 8.127 1.115 195 HB3 ALA 25 HB3 ALA 25 1.706 7.048 2.016 196 H LYS 26 HN LYS 26 2.910 4.344 2.350 197 HA LYS 26 HA LYS 26 5.480 5.094 3.489 198 HB2 LYS 26 HB2 LYS 26 3.566 2.924 4.368 199 HB3 LYS 26 HB1 LYS 26 4.911 3.577 5.286 200 HG2 LYS 26 HG2 LYS 26 2.412 5.059 4.504 201 HG3 LYS 26 HG1 LYS 26 2.800 4.438 6.109 202 HD2 LYS 26 HD2 LYS 26 4.763 5.925 6.184 203 HD3 LYS 26 HD1 LYS 26 4.318 6.567 4.603 204 HE2 LYS 26 HE2 LYS 26 2.631 6.714 7.098 205 HE3 LYS 26 HE1 LYS 26 3.591 8.033 6.436 206 HZ1 LYS 26 HZ1 LYS 26 2.225 7.969 4.438 207 HZ2 LYS 26 HZ2 LYS 26 1.273 8.234 5.811 208 HZ3 LYS 26 HZ3 LYS 26 1.298 6.707 5.084 209 HN1 0A1 27 HN 0A1 27 3.860 2.254 2.135 210 HA 0A1 27 HA 0A1 27 6.015 0.480 2.212 211 HBC1 0A1 27 HB1 0A1 27 3.584 0.615 0.428 212 HBC2 0A1 27 HB2 0A1 27 3.808 -0.366 1.868 213 HD1 0A1 27 HD1 0A1 27 3.520 -0.603 -1.505 214 HD2 0A1 27 HD2 0A1 27 6.130 -1.887 1.594 215 HE1 0A1 27 HE1 0A1 27 4.252 -2.459 -2.909 216 HE2 0A1 27 HE2 0A1 27 6.889 -3.764 0.188 217 HMC1 0A1 27 HM1 0A1 27 5.462 -3.381 -3.993 218 HMC2 0A1 27 HM2 0A1 27 4.289 -4.501 -3.298 219 HMC3 0A1 27 HM3 0A1 27 5.728 -5.127 -4.095 220 H GLN 28 HN GLN 28 4.840 2.383 -0.584 221 HA GLN 28 HA GLN 28 6.890 1.514 -2.310 222 HB2 GLN 28 HB2 GLN 28 4.972 3.824 -2.398 223 HB3 GLN 28 HB1 GLN 28 6.180 3.583 -3.653 224 HG2 GLN 28 HG2 GLN 28 5.260 1.359 -4.099 225 HG3 GLN 28 HG1 GLN 28 4.038 1.625 -2.860 226 HE21 GLN 28 HE21 GLN 28 2.429 1.307 -4.448 227 HE22 GLN 28 HE22 GLN 28 2.028 2.558 -5.572 228 H LYS 29 HN LYS 29 6.731 4.136 -0.009 229 HA LYS 29 HA LYS 29 8.913 5.634 -0.934 230 HB2 LYS 29 HB2 LYS 29 7.316 6.474 0.732 231 HB3 LYS 29 HB1 LYS 29 7.879 5.267 1.883 232 HG2 LYS 29 HG2 LYS 29 10.108 6.274 1.810 233 HG3 LYS 29 HG1 LYS 29 9.487 7.517 0.728 234 HD2 LYS 29 HD2 LYS 29 7.895 8.213 2.465 235 HD3 LYS 29 HD1 LYS 29 8.556 6.985 3.547 236 HE2 LYS 29 HE2 LYS 29 9.521 9.140 4.073 237 HE3 LYS 29 HE1 LYS 29 10.758 8.078 3.403 238 HZ1 LYS 29 HZ1 LYS 29 10.398 9.176 1.239 239 HZ2 LYS 29 HZ2 LYS 29 10.964 10.233 2.427 240 HZ3 LYS 29 HZ3 LYS 29 9.334 10.260 1.982 241 H ASP 30 HN ASP 30 8.725 3.214 1.676 242 HA ASP 30 HA ASP 30 11.529 3.034 2.035 243 HB2 ASP 30 HB2 ASP 30 9.832 2.327 3.729 244 HB3 ASP 30 HB1 ASP 30 9.455 0.941 2.712 245 H LEU 31 HN LEU 31 9.251 1.385 -0.043 246 HA LEU 31 HA LEU 31 10.879 -0.733 -0.876 247 HB2 LEU 31 HB2 LEU 31 8.431 -0.504 -1.299 248 HB3 LEU 31 HB1 LEU 31 8.792 0.729 -2.490 249 HG LEU 31 HG LEU 31 10.093 -0.994 -3.768 250 HD11 LEU 31 HD11 LEU 31 8.894 -2.790 -1.676 251 HD12 LEU 31 HD12 LEU 31 10.592 -2.623 -2.128 252 HD13 LEU 31 HD13 LEU 31 9.454 -3.373 -3.242 253 HD21 LEU 31 HD21 LEU 31 7.845 -0.347 -4.411 254 HD22 LEU 31 HD22 LEU 31 7.166 -1.526 -3.288 255 HD23 LEU 31 HD23 LEU 31 8.095 -2.071 -4.684 256 H ALA 32 HN ALA 32 10.604 2.593 -1.998 257 HA ALA 32 HA ALA 32 12.373 2.379 -4.193 258 HB1 ALA 32 HB1 ALA 32 12.571 4.825 -4.001 259 HB2 ALA 32 HB2 ALA 32 11.727 4.758 -2.454 260 HB3 ALA 32 HB3 ALA 32 10.895 4.285 -3.934 261 H ASP 33 HN ASP 33 12.833 2.958 -0.765 262 HA ASP 33 HA ASP 33 15.638 3.410 -0.864 263 HB2 ASP 33 HB2 ASP 33 14.452 4.158 1.074 264 HB3 ASP 33 HB1 ASP 33 13.767 2.561 1.351 265 HN1 0A1 34 HN 0A1 34 13.613 0.573 -0.444 266 HA 0A1 34 HA 0A1 34 15.771 -1.265 -0.075 267 HBC1 0A1 34 HB1 0A1 34 12.905 -1.758 -0.882 268 HBC2 0A1 34 HB2 0A1 34 13.498 -1.710 0.768 269 HD1 0A1 34 HD1 0A1 34 12.564 -3.840 -1.803 270 HD2 0A1 34 HD2 0A1 34 15.587 -3.390 1.162 271 HE1 0A1 34 HE1 0A1 34 13.025 -6.249 -1.917 272 HE2 0A1 34 HE2 0A1 34 16.055 -5.794 1.058 273 HMC1 0A1 34 HM1 0A1 34 15.117 -7.556 1.535 274 HMC2 0A1 34 HM2 0A1 34 16.574 -7.732 0.557 275 HMC3 0A1 34 HM3 0A1 34 15.457 -9.081 0.711 276 HN1 NH2 35 HN1 NH2 35 17.017 -0.773 -1.728 277 HN2 NH2 35 HN2 NH2 35 15.597 -1.389 -2.490 Start of MODEL 9 1 H1 ACE 0 HA1 ACE 0 13.980 -8.710 3.123 2 H2 ACE 0 HA2 ACE 0 12.570 -9.077 4.114 3 H3 ACE 0 HA3 ACE 0 13.774 -7.944 4.728 4 HA PRO 1 HA PRO 1 11.150 -5.773 1.234 5 HB2 PRO 1 HB2 PRO 1 8.651 -7.301 1.458 6 HB3 PRO 1 HB1 PRO 1 9.538 -6.815 0.005 7 HG2 PRO 1 HG2 PRO 1 9.410 -9.367 0.813 8 HG3 PRO 1 HG1 PRO 1 10.824 -8.692 -0.019 9 HD2 PRO 1 HD2 PRO 1 10.443 -9.271 2.882 10 HD3 PRO 1 HD1 PRO 1 11.886 -9.474 1.867 11 HA PRO 2 HA PRO 2 9.178 -3.534 4.504 12 HB2 PRO 2 HB2 PRO 2 7.545 -2.055 2.596 13 HB3 PRO 2 HB1 PRO 2 8.925 -1.491 3.549 14 HG2 PRO 2 HG2 PRO 2 9.001 -1.783 0.865 15 HG3 PRO 2 HG1 PRO 2 10.423 -1.944 1.912 16 HD2 PRO 2 HD2 PRO 2 8.771 -4.071 0.635 17 HD3 PRO 2 HD1 PRO 2 10.526 -4.001 0.900 18 H THR 3 HN THR 3 6.933 -2.750 5.206 19 HA THR 3 HA THR 3 5.180 -4.982 5.267 20 HB THR 3 HB THR 3 3.633 -3.143 6.348 21 HG1 THR 3 HG1 THR 3 4.578 -1.270 6.696 22 HG21 THR 3 HG21 THR 3 4.663 -4.967 7.588 23 HG22 THR 3 HG22 THR 3 4.816 -3.459 8.488 24 HG23 THR 3 HG23 THR 3 6.201 -4.107 7.611 25 H LYS 4 HN LYS 4 4.189 -5.539 3.420 26 HA LYS 4 HA LYS 4 3.161 -3.490 1.640 27 HB2 LYS 4 HB2 LYS 4 2.684 -5.387 0.128 28 HB3 LYS 4 HB1 LYS 4 4.373 -5.215 0.567 29 HG2 LYS 4 HG2 LYS 4 4.094 -7.014 2.222 30 HG3 LYS 4 HG1 LYS 4 2.425 -7.218 1.673 31 HD2 LYS 4 HD2 LYS 4 3.314 -7.552 -0.622 32 HD3 LYS 4 HD1 LYS 4 4.941 -7.573 0.064 33 HE2 LYS 4 HE2 LYS 4 4.249 -9.466 1.512 34 HE3 LYS 4 HE1 LYS 4 2.695 -9.491 0.681 35 HZ1 LYS 4 HZ1 LYS 4 5.339 -9.904 -0.604 36 HZ2 LYS 4 HZ2 LYS 4 3.840 -9.960 -1.385 37 HZ3 LYS 4 HZ3 LYS 4 4.233 -11.124 -0.225 38 HA PRO 5 HA PRO 5 -0.908 -3.926 3.347 39 HB2 PRO 5 HB2 PRO 5 -2.136 -2.157 1.704 40 HB3 PRO 5 HB1 PRO 5 -1.070 -1.645 3.025 41 HG2 PRO 5 HG2 PRO 5 -0.521 -1.795 0.112 42 HG3 PRO 5 HG1 PRO 5 0.015 -0.600 1.308 43 HD2 PRO 5 HD2 PRO 5 1.575 -2.658 0.365 44 HD3 PRO 5 HD1 PRO 5 1.823 -1.834 1.915 45 H THR 6 HN THR 6 -3.011 -4.649 2.674 46 HA THR 6 HA THR 6 -2.826 -6.733 0.745 47 HB THR 6 HB THR 6 -4.162 -7.019 2.766 48 HG1 THR 6 HG1 THR 6 -4.820 -8.323 1.114 49 HG21 THR 6 HG21 THR 6 -5.977 -4.924 1.570 50 HG22 THR 6 HG22 THR 6 -5.027 -4.766 3.048 51 HG23 THR 6 HG23 THR 6 -6.360 -5.918 2.976 52 H LYS 7 HN LYS 7 -3.731 -6.937 -1.228 53 HA LYS 7 HA LYS 7 -4.163 -4.576 -2.747 54 HB2 LYS 7 HB2 LYS 7 -4.762 -7.444 -3.501 55 HB3 LYS 7 HB1 LYS 7 -4.574 -6.093 -4.609 56 HG2 LYS 7 HG2 LYS 7 -2.409 -7.172 -2.817 57 HG3 LYS 7 HG1 LYS 7 -2.593 -7.540 -4.532 58 HD2 LYS 7 HD2 LYS 7 -2.304 -5.181 -5.072 59 HD3 LYS 7 HD1 LYS 7 -2.149 -4.799 -3.358 60 HE2 LYS 7 HE2 LYS 7 0.033 -4.909 -4.458 61 HE3 LYS 7 HE1 LYS 7 -0.133 -6.146 -3.216 62 HZ1 LYS 7 HZ1 LYS 7 -0.532 -6.621 -6.120 63 HZ2 LYS 7 HZ2 LYS 7 -0.517 -7.790 -4.896 64 HZ3 LYS 7 HZ3 LYS 7 0.899 -6.955 -5.282 65 HA PRO 8 HA PRO 8 -8.504 -4.179 -1.879 66 HB2 PRO 8 HB2 PRO 8 -9.031 -2.153 -3.603 67 HB3 PRO 8 HB1 PRO 8 -8.152 -1.908 -2.081 68 HG2 PRO 8 HG2 PRO 8 -7.100 -2.143 -4.849 69 HG3 PRO 8 HG1 PRO 8 -6.597 -1.060 -3.535 70 HD2 PRO 8 HD2 PRO 8 -5.249 -3.332 -4.204 71 HD3 PRO 8 HD1 PRO 8 -5.253 -2.635 -2.574 72 H GLY 9 HN GLY 9 -9.320 -6.124 -2.672 73 HA2 GLY 9 HA2 GLY 9 -10.027 -6.204 -5.527 74 HA3 GLY 9 HA1 GLY 9 -10.054 -7.575 -4.434 75 H ASP 10 HN ASP 10 -11.644 -7.450 -2.669 76 HA ASP 10 HA ASP 10 -14.191 -6.366 -3.617 77 HB2 ASP 10 HB2 ASP 10 -14.197 -8.694 -2.868 78 HB3 ASP 10 HB1 ASP 10 -13.538 -8.217 -1.306 79 H ASN 11 HN ASN 11 -11.690 -5.772 -1.447 80 HA ASN 11 HA ASN 11 -13.259 -4.045 0.302 81 HB2 ASN 11 HB2 ASN 11 -11.176 -3.901 1.634 82 HB3 ASN 11 HB1 ASN 11 -11.695 -5.564 1.395 83 HD21 ASN 11 HD21 ASN 11 -9.074 -4.537 2.058 84 HD22 ASN 11 HD22 ASN 11 -8.008 -5.079 0.811 85 H ALA 12 HN ALA 12 -12.560 -3.533 -2.563 86 HA ALA 12 HA ALA 12 -10.631 -1.412 -2.549 87 HB1 ALA 12 HB1 ALA 12 -11.151 -1.183 -4.902 88 HB2 ALA 12 HB2 ALA 12 -12.561 -2.222 -4.708 89 HB3 ALA 12 HB3 ALA 12 -10.943 -2.884 -4.488 90 H THR 13 HN THR 13 -13.256 -1.275 -0.993 91 HA THR 13 HA THR 13 -14.886 0.766 -2.012 92 HB THR 13 HB THR 13 -15.433 1.164 0.444 93 HG1 THR 13 HG1 THR 13 -14.531 -0.305 1.914 94 HG21 THR 13 HG21 THR 13 -16.745 -0.354 -0.937 95 HG22 THR 13 HG22 THR 13 -16.576 -0.991 0.697 96 HG23 THR 13 HG23 THR 13 -15.603 -1.657 -0.614 97 HA PRO 14 HA PRO 14 -12.520 4.487 -1.790 98 HB2 PRO 14 HB2 PRO 14 -14.823 5.656 -0.301 99 HB3 PRO 14 HB1 PRO 14 -14.014 6.237 -1.766 100 HG2 PRO 14 HG2 PRO 14 -16.394 5.090 -1.899 101 HG3 PRO 14 HG1 PRO 14 -15.161 4.809 -3.145 102 HD2 PRO 14 HD2 PRO 14 -16.075 3.009 -0.958 103 HD3 PRO 14 HD1 PRO 14 -15.525 2.613 -2.598 104 H GLU 15 HN GLU 15 -14.096 3.328 1.144 105 HA GLU 15 HA GLU 15 -12.632 4.872 2.996 106 HB2 GLU 15 HB2 GLU 15 -13.864 2.141 3.322 107 HB3 GLU 15 HB1 GLU 15 -13.310 3.162 4.632 108 HG2 GLU 15 HG2 GLU 15 -14.979 4.845 4.013 109 HG3 GLU 15 HG1 GLU 15 -15.546 3.786 2.725 110 H LYS 16 HN LYS 16 -12.169 1.553 1.808 111 HA LYS 16 HA LYS 16 -9.729 1.244 3.316 112 HB2 LYS 16 HB2 LYS 16 -11.442 -0.575 2.845 113 HB3 LYS 16 HB1 LYS 16 -10.821 -0.608 1.204 114 HG2 LYS 16 HG2 LYS 16 -9.730 -2.356 2.312 115 HG3 LYS 16 HG1 LYS 16 -8.542 -1.052 2.235 116 HD2 LYS 16 HD2 LYS 16 -9.047 -0.426 4.528 117 HD3 LYS 16 HD1 LYS 16 -10.297 -1.668 4.611 118 HE2 LYS 16 HE2 LYS 16 -8.482 -3.348 4.102 119 HE3 LYS 16 HE1 LYS 16 -7.323 -2.046 4.359 120 HZ1 LYS 16 HZ1 LYS 16 -8.197 -1.776 6.605 121 HZ2 LYS 16 HZ2 LYS 16 -7.618 -3.342 6.364 122 HZ3 LYS 16 HZ3 LYS 16 -9.283 -3.047 6.353 123 H LEU 17 HN LEU 17 -10.670 1.899 0.014 124 HA LEU 17 HA LEU 17 -8.243 1.357 -1.262 125 HB2 LEU 17 HB2 LEU 17 -10.370 1.698 -2.428 126 HB3 LEU 17 HB1 LEU 17 -10.362 3.385 -1.956 127 HG LEU 17 HG LEU 17 -8.291 3.702 -3.309 128 HD11 LEU 17 HD11 LEU 17 -8.845 0.840 -4.047 129 HD12 LEU 17 HD12 LEU 17 -7.351 1.534 -3.414 130 HD13 LEU 17 HD13 LEU 17 -7.880 1.920 -5.048 131 HD21 LEU 17 HD21 LEU 17 -10.483 4.279 -4.182 132 HD22 LEU 17 HD22 LEU 17 -10.700 2.628 -4.761 133 HD23 LEU 17 HD23 LEU 17 -9.446 3.651 -5.462 134 H ALA 18 HN ALA 18 -9.498 4.414 0.066 135 HA ALA 18 HA ALA 18 -7.201 5.951 -0.541 136 HB1 ALA 18 HB1 ALA 18 -9.370 6.962 0.003 137 HB2 ALA 18 HB2 ALA 18 -8.091 7.576 1.049 138 HB3 ALA 18 HB3 ALA 18 -9.227 6.374 1.658 139 H LYS 19 HN LYS 19 -8.059 3.855 2.112 140 HA LYS 19 HA LYS 19 -5.917 4.552 3.845 141 HB2 LYS 19 HB2 LYS 19 -8.036 3.302 4.458 142 HB3 LYS 19 HB1 LYS 19 -7.340 1.891 3.676 143 HG2 LYS 19 HG2 LYS 19 -5.473 1.946 5.251 144 HG3 LYS 19 HG1 LYS 19 -6.188 3.351 6.040 145 HD2 LYS 19 HD2 LYS 19 -8.235 1.940 6.444 146 HD3 LYS 19 HD1 LYS 19 -7.294 0.555 5.888 147 HE2 LYS 19 HE2 LYS 19 -6.630 2.341 8.224 148 HE3 LYS 19 HE1 LYS 19 -7.279 0.707 8.319 149 HZ1 LYS 19 HZ1 LYS 19 -4.648 1.440 7.152 150 HZ2 LYS 19 HZ2 LYS 19 -5.266 -0.128 7.305 151 HZ3 LYS 19 HZ3 LYS 19 -4.887 0.771 8.686 152 HN1 0A1 20 HN 0A1 20 -6.392 2.140 1.335 153 HA 0A1 20 HA 0A1 20 -3.920 0.819 1.517 154 HBC1 0A1 20 HB1 0A1 20 -5.749 1.257 -0.858 155 HBC2 0A1 20 HB2 0A1 20 -5.814 -0.091 0.269 156 HD1 0A1 20 HD1 0A1 20 -4.749 0.860 -2.900 157 HD2 0A1 20 HD2 0A1 20 -3.493 -1.411 0.462 158 HE1 0A1 20 HE1 0A1 20 -3.247 -0.423 -4.343 159 HE2 0A1 20 HE2 0A1 20 -1.978 -2.709 -0.969 160 HMC1 0A1 20 HM1 0A1 20 -1.711 -1.070 -5.119 161 HMC2 0A1 20 HM2 0A1 20 -2.846 -2.418 -5.217 162 HMC3 0A1 20 HM3 0A1 20 -1.134 -2.695 -5.512 163 H GLN 21 HN GLN 21 -4.973 3.602 -0.403 164 HA GLN 21 HA GLN 21 -2.555 4.047 -1.764 165 HB2 GLN 21 HB2 GLN 21 -4.726 5.983 -0.952 166 HB3 GLN 21 HB1 GLN 21 -3.426 6.367 -2.068 167 HG2 GLN 21 HG2 GLN 21 -5.566 4.292 -2.442 168 HG3 GLN 21 HG1 GLN 21 -5.431 5.835 -3.284 169 HE21 GLN 21 HE21 GLN 21 -5.504 3.119 -4.350 170 HE22 GLN 21 HE22 GLN 21 -4.054 2.928 -5.272 171 H ALA 22 HN ALA 22 -3.794 5.343 1.282 172 HA ALA 22 HA ALA 22 -1.592 7.013 1.851 173 HB1 ALA 22 HB1 ALA 22 -3.751 7.248 2.971 174 HB2 ALA 22 HB2 ALA 22 -2.446 7.052 4.141 175 HB3 ALA 22 HB3 ALA 22 -3.510 5.695 3.770 176 H ASP 23 HN ASP 23 -2.104 3.608 2.196 177 HA ASP 23 HA ASP 23 0.123 3.187 3.980 178 HB2 ASP 23 HB2 ASP 23 -2.028 1.716 3.611 179 HB3 ASP 23 HB1 ASP 23 -1.080 1.011 2.306 180 H LEU 24 HN LEU 24 -0.563 2.944 0.540 181 HA LEU 24 HA LEU 24 1.872 1.844 -0.307 182 HB2 LEU 24 HB2 LEU 24 -0.028 3.714 -1.704 183 HB3 LEU 24 HB1 LEU 24 1.354 2.976 -2.489 184 HG LEU 24 HG LEU 24 -1.026 1.523 -1.336 185 HD11 LEU 24 HD11 LEU 24 -0.093 1.934 -4.171 186 HD12 LEU 24 HD12 LEU 24 -1.497 2.689 -3.416 187 HD13 LEU 24 HD13 LEU 24 -1.463 0.944 -3.670 188 HD21 LEU 24 HD21 LEU 24 1.440 0.461 -2.716 189 HD22 LEU 24 HD22 LEU 24 0.001 -0.483 -2.331 190 HD23 LEU 24 HD23 LEU 24 0.982 0.197 -1.033 191 H ALA 25 HN ALA 25 0.953 5.104 0.539 192 HA ALA 25 HA ALA 25 3.140 6.484 -0.514 193 HB1 ALA 25 HB1 ALA 25 1.153 7.603 0.362 194 HB2 ALA 25 HB2 ALA 25 2.618 8.221 1.124 195 HB3 ALA 25 HB3 ALA 25 1.582 7.091 1.994 196 H LYS 26 HN LYS 26 2.792 4.549 2.329 197 HA LYS 26 HA LYS 26 5.410 5.282 3.356 198 HB2 LYS 26 HB2 LYS 26 3.473 3.205 4.393 199 HB3 LYS 26 HB1 LYS 26 4.849 3.885 5.244 200 HG2 LYS 26 HG2 LYS 26 3.752 6.083 5.238 201 HG3 LYS 26 HG1 LYS 26 2.356 5.363 4.432 202 HD2 LYS 26 HD2 LYS 26 2.111 3.818 6.359 203 HD3 LYS 26 HD1 LYS 26 3.424 4.674 7.168 204 HE2 LYS 26 HE2 LYS 26 1.354 5.522 8.011 205 HE3 LYS 26 HE1 LYS 26 2.078 6.763 6.991 206 HZ1 LYS 26 HZ1 LYS 26 -0.295 6.528 6.588 207 HZ2 LYS 26 HZ2 LYS 26 -0.087 4.905 6.168 208 HZ3 LYS 26 HZ3 LYS 26 0.590 6.121 5.203 209 HN1 0A1 27 HN 0A1 27 3.700 2.463 2.072 210 HA 0A1 27 HA 0A1 27 5.831 0.640 2.267 211 HBC1 0A1 27 HB1 0A1 27 3.404 0.649 0.471 212 HBC2 0A1 27 HB2 0A1 27 3.582 -0.176 2.016 213 HD1 0A1 27 HD1 0A1 27 3.580 -0.655 -1.419 214 HD2 0A1 27 HD2 0A1 27 5.711 -1.828 2.067 215 HE1 0A1 27 HE1 0A1 27 4.381 -2.650 -2.591 216 HE2 0A1 27 HE2 0A1 27 6.521 -3.843 0.905 217 HMC1 0A1 27 HM1 0A1 27 4.904 -6.029 -2.493 218 HMC2 0A1 27 HM2 0A1 27 5.240 -4.614 -3.493 219 HMC3 0A1 27 HM3 0A1 27 4.005 -4.529 -2.243 220 H GLN 28 HN GLN 28 4.625 2.397 -0.612 221 HA GLN 28 HA GLN 28 6.460 1.216 -2.382 222 HB2 GLN 28 HB2 GLN 28 4.922 3.801 -2.589 223 HB3 GLN 28 HB1 GLN 28 5.863 3.117 -3.908 224 HG2 GLN 28 HG2 GLN 28 4.453 1.172 -3.972 225 HG3 GLN 28 HG1 GLN 28 3.575 1.718 -2.543 226 HE21 GLN 28 HE21 GLN 28 2.609 1.116 -5.240 227 HE22 GLN 28 HE22 GLN 28 1.814 2.550 -5.787 228 H LYS 29 HN LYS 29 6.723 4.029 -0.332 229 HA LYS 29 HA LYS 29 8.965 5.217 -1.498 230 HB2 LYS 29 HB2 LYS 29 7.451 6.160 0.303 231 HB3 LYS 29 HB1 LYS 29 8.317 5.146 1.449 232 HG2 LYS 29 HG2 LYS 29 10.397 6.283 0.870 233 HG3 LYS 29 HG1 LYS 29 9.510 7.307 -0.258 234 HD2 LYS 29 HD2 LYS 29 8.123 8.106 1.637 235 HD3 LYS 29 HD1 LYS 29 9.139 7.167 2.731 236 HE2 LYS 29 HE2 LYS 29 9.839 9.495 2.703 237 HE3 LYS 29 HE1 LYS 29 11.092 8.464 2.019 238 HZ1 LYS 29 HZ1 LYS 29 10.403 9.105 -0.184 239 HZ2 LYS 29 HZ2 LYS 29 10.735 10.490 0.723 240 HZ3 LYS 29 HZ3 LYS 29 9.134 10.037 0.437 241 H ASP 30 HN ASP 30 8.737 2.945 1.229 242 HA ASP 30 HA ASP 30 11.543 2.497 1.405 243 HB2 ASP 30 HB2 ASP 30 9.757 2.110 3.214 244 HB3 ASP 30 HB1 ASP 30 9.425 0.592 2.389 245 H LEU 31 HN LEU 31 8.905 0.986 -0.302 246 HA LEU 31 HA LEU 31 10.173 -1.400 -1.044 247 HB2 LEU 31 HB2 LEU 31 7.716 -0.878 -1.111 248 HB3 LEU 31 HB1 LEU 31 8.010 0.107 -2.517 249 HG LEU 31 HG LEU 31 7.027 -2.244 -2.821 250 HD11 LEU 31 HD11 LEU 31 9.398 -1.341 -4.424 251 HD12 LEU 31 HD12 LEU 31 7.716 -0.864 -4.654 252 HD13 LEU 31 HD13 LEU 31 8.204 -2.533 -4.942 253 HD21 LEU 31 HD21 LEU 31 9.923 -3.039 -2.617 254 HD22 LEU 31 HD22 LEU 31 8.547 -4.070 -3.000 255 HD23 LEU 31 HD23 LEU 31 8.703 -3.380 -1.386 256 H ALA 32 HN ALA 32 10.041 1.783 -2.567 257 HA ALA 32 HA ALA 32 11.453 1.107 -4.919 258 HB1 ALA 32 HB1 ALA 32 11.338 3.766 -3.499 259 HB2 ALA 32 HB2 ALA 32 10.156 3.179 -4.669 260 HB3 ALA 32 HB3 ALA 32 11.816 3.496 -5.175 261 H ASP 33 HN ASP 33 12.451 1.858 -1.671 262 HA ASP 33 HA ASP 33 15.245 2.127 -2.245 263 HB2 ASP 33 HB2 ASP 33 14.309 3.118 -0.223 264 HB3 ASP 33 HB1 ASP 33 13.776 1.539 0.338 265 HN1 0A1 34 HN 0A1 34 13.069 -0.436 -1.306 266 HA 0A1 34 HA 0A1 34 15.062 -2.466 -1.044 267 HBC1 0A1 34 HB1 0A1 34 12.073 -2.638 -1.414 268 HBC2 0A1 34 HB2 0A1 34 12.923 -2.627 0.121 269 HD1 0A1 34 HD1 0A1 34 14.777 -4.564 0.314 270 HD2 0A1 34 HD2 0A1 34 11.363 -4.660 -2.218 271 HE1 0A1 34 HE1 0A1 34 14.904 -7.008 0.250 272 HE2 0A1 34 HE2 0A1 34 11.477 -7.109 -2.298 273 HMC1 0A1 34 HM1 0A1 34 14.735 -10.032 -1.233 274 HMC2 0A1 34 HM2 0A1 34 14.554 -9.282 0.356 275 HMC3 0A1 34 HM3 0A1 34 15.286 -8.378 -0.964 276 HN1 NH2 35 HN1 NH2 35 15.792 -2.221 -2.677 277 HN2 NH2 35 HN2 NH2 35 16.151 -2.687 -4.302 Start of MODEL 10 1 H1 ACE 0 HA1 ACE 0 14.534 -7.344 2.886 2 H2 ACE 0 HA2 ACE 0 13.142 -8.143 3.611 3 H3 ACE 0 HA3 ACE 0 13.937 -6.845 4.497 4 HA PRO 1 HA PRO 1 11.197 -5.025 0.861 5 HB2 PRO 1 HB2 PRO 1 9.019 -6.998 1.083 6 HB3 PRO 1 HB1 PRO 1 9.741 -6.288 -0.369 7 HG2 PRO 1 HG2 PRO 1 10.155 -8.839 0.310 8 HG3 PRO 1 HG1 PRO 1 11.391 -7.854 -0.496 9 HD2 PRO 1 HD2 PRO 1 11.196 -8.663 2.364 10 HD3 PRO 1 HD1 PRO 1 12.629 -8.479 1.333 11 HA PRO 2 HA PRO 2 8.886 -3.281 4.212 12 HB2 PRO 2 HB2 PRO 2 7.214 -1.801 2.353 13 HB3 PRO 2 HB1 PRO 2 8.522 -1.200 3.384 14 HG2 PRO 2 HG2 PRO 2 8.673 -1.300 0.679 15 HG3 PRO 2 HG1 PRO 2 10.080 -1.376 1.756 16 HD2 PRO 2 HD2 PRO 2 8.688 -3.582 0.310 17 HD3 PRO 2 HD1 PRO 2 10.419 -3.348 0.627 18 H THR 3 HN THR 3 6.562 -2.883 4.887 19 HA THR 3 HA THR 3 5.097 -5.285 4.551 20 HB THR 3 HB THR 3 3.321 -3.952 5.859 21 HG1 THR 3 HG1 THR 3 4.174 -1.866 5.345 22 HG21 THR 3 HG21 THR 3 4.585 -4.193 7.953 23 HG22 THR 3 HG22 THR 3 6.072 -4.382 7.024 24 HG23 THR 3 HG23 THR 3 4.794 -5.592 6.900 25 H LYS 4 HN LYS 4 4.615 -5.436 2.340 26 HA LYS 4 HA LYS 4 3.185 -3.599 0.847 27 HB2 LYS 4 HB2 LYS 4 2.463 -5.486 -0.548 28 HB3 LYS 4 HB1 LYS 4 4.177 -5.539 -0.202 29 HG2 LYS 4 HG2 LYS 4 2.250 -7.138 1.437 30 HG3 LYS 4 HG1 LYS 4 2.785 -7.714 -0.140 31 HD2 LYS 4 HD2 LYS 4 5.169 -7.321 0.747 32 HD3 LYS 4 HD1 LYS 4 4.409 -7.237 2.340 33 HE2 LYS 4 HE2 LYS 4 3.496 -9.451 2.071 34 HE3 LYS 4 HE1 LYS 4 4.130 -9.546 0.430 35 HZ1 LYS 4 HZ1 LYS 4 6.365 -9.434 1.311 36 HZ2 LYS 4 HZ2 LYS 4 5.528 -10.728 2.008 37 HZ3 LYS 4 HZ3 LYS 4 5.773 -9.307 2.892 38 HA PRO 5 HA PRO 5 -0.650 -3.531 3.089 39 HB2 PRO 5 HB2 PRO 5 -1.767 -2.117 0.783 40 HB3 PRO 5 HB1 PRO 5 -1.462 -1.512 2.419 41 HG2 PRO 5 HG2 PRO 5 -0.051 -0.692 0.280 42 HG3 PRO 5 HG1 PRO 5 0.627 -0.779 1.917 43 HD2 PRO 5 HD2 PRO 5 0.983 -2.657 -0.374 44 HD3 PRO 5 HD1 PRO 5 2.159 -2.108 0.836 45 H THR 6 HN THR 6 -2.769 -4.394 2.916 46 HA THR 6 HA THR 6 -3.053 -6.638 1.235 47 HB THR 6 HB THR 6 -4.228 -6.597 3.342 48 HG1 THR 6 HG1 THR 6 -6.536 -6.728 2.272 49 HG21 THR 6 HG21 THR 6 -6.161 -5.103 3.714 50 HG22 THR 6 HG22 THR 6 -5.761 -4.257 2.220 51 HG23 THR 6 HG23 THR 6 -4.638 -4.224 3.578 52 H LYS 7 HN LYS 7 -4.169 -6.939 -0.633 53 HA LYS 7 HA LYS 7 -4.380 -4.578 -2.260 54 HB2 LYS 7 HB2 LYS 7 -4.401 -7.509 -2.777 55 HB3 LYS 7 HB1 LYS 7 -5.108 -6.446 -3.986 56 HG2 LYS 7 HG2 LYS 7 -2.770 -6.930 -4.472 57 HG3 LYS 7 HG1 LYS 7 -3.026 -5.216 -4.160 58 HD2 LYS 7 HD2 LYS 7 -1.105 -5.657 -2.960 59 HD3 LYS 7 HD1 LYS 7 -2.355 -5.812 -1.733 60 HE2 LYS 7 HE2 LYS 7 -0.746 -7.631 -1.566 61 HE3 LYS 7 HE1 LYS 7 -2.342 -8.235 -2.008 62 HZ1 LYS 7 HZ1 LYS 7 -1.640 -8.446 -4.274 63 HZ2 LYS 7 HZ2 LYS 7 -0.518 -9.244 -3.295 64 HZ3 LYS 7 HZ3 LYS 7 -0.148 -7.728 -3.941 65 HA PRO 8 HA PRO 8 -8.745 -4.088 -1.644 66 HB2 PRO 8 HB2 PRO 8 -9.153 -2.212 -3.562 67 HB3 PRO 8 HB1 PRO 8 -8.378 -1.844 -2.007 68 HG2 PRO 8 HG2 PRO 8 -7.128 -2.330 -4.666 69 HG3 PRO 8 HG1 PRO 8 -6.727 -1.114 -3.435 70 HD2 PRO 8 HD2 PRO 8 -5.298 -3.393 -3.744 71 HD3 PRO 8 HD1 PRO 8 -5.509 -2.593 -2.173 72 H GLY 9 HN GLY 9 -9.265 -6.219 -2.394 73 HA2 GLY 9 HA2 GLY 9 -10.041 -6.391 -5.218 74 HA3 GLY 9 HA1 GLY 9 -9.896 -7.747 -4.117 75 H ASP 10 HN ASP 10 -11.429 -7.718 -2.284 76 HA ASP 10 HA ASP 10 -14.112 -7.148 -3.276 77 HB2 ASP 10 HB2 ASP 10 -13.728 -9.392 -2.437 78 HB3 ASP 10 HB1 ASP 10 -13.132 -8.756 -0.909 79 H ASN 11 HN ASN 11 -11.846 -6.094 -0.957 80 HA ASN 11 HA ASN 11 -13.814 -4.470 0.475 81 HB2 ASN 11 HB2 ASN 11 -10.914 -5.102 1.044 82 HB3 ASN 11 HB1 ASN 11 -11.858 -3.956 1.986 83 HD21 ASN 11 HD21 ASN 11 -13.494 -4.705 3.329 84 HD22 ASN 11 HD22 ASN 11 -13.611 -6.372 3.786 85 H ALA 12 HN ALA 12 -12.865 -3.976 -2.298 86 HA ALA 12 HA ALA 12 -10.980 -1.827 -2.273 87 HB1 ALA 12 HB1 ALA 12 -12.826 -2.730 -4.465 88 HB2 ALA 12 HB2 ALA 12 -11.215 -3.375 -4.152 89 HB3 ALA 12 HB3 ALA 12 -11.413 -1.693 -4.647 90 H THR 13 HN THR 13 -13.392 -1.366 -0.681 91 HA THR 13 HA THR 13 -15.043 0.570 -1.919 92 HB THR 13 HB THR 13 -15.601 1.269 0.409 93 HG1 THR 13 HG1 THR 13 -14.077 -0.855 1.433 94 HG21 THR 13 HG21 THR 13 -16.616 -0.851 1.095 95 HG22 THR 13 HG22 THR 13 -15.595 -1.713 -0.055 96 HG23 THR 13 HG23 THR 13 -16.811 -0.575 -0.636 97 HA PRO 14 HA PRO 14 -12.461 4.154 -2.204 98 HB2 PRO 14 HB2 PRO 14 -14.711 5.625 -0.914 99 HB3 PRO 14 HB1 PRO 14 -13.866 5.964 -2.436 100 HG2 PRO 14 HG2 PRO 14 -16.300 4.929 -2.446 101 HG3 PRO 14 HG1 PRO 14 -15.076 4.417 -3.624 102 HD2 PRO 14 HD2 PRO 14 -16.090 2.987 -1.218 103 HD3 PRO 14 HD1 PRO 14 -15.566 2.341 -2.786 104 H GLU 15 HN GLU 15 -14.137 3.458 0.807 105 HA GLU 15 HA GLU 15 -12.691 5.214 2.471 106 HB2 GLU 15 HB2 GLU 15 -14.136 2.644 3.072 107 HB3 GLU 15 HB1 GLU 15 -13.476 3.703 4.303 108 HG2 GLU 15 HG2 GLU 15 -14.931 5.517 3.454 109 HG3 GLU 15 HG1 GLU 15 -15.652 4.358 2.335 110 H LYS 16 HN LYS 16 -12.274 1.745 1.791 111 HA LYS 16 HA LYS 16 -9.876 1.607 3.382 112 HB2 LYS 16 HB2 LYS 16 -11.509 -0.282 3.101 113 HB3 LYS 16 HB1 LYS 16 -10.951 -0.444 1.444 114 HG2 LYS 16 HG2 LYS 16 -8.704 -0.948 2.228 115 HG3 LYS 16 HG1 LYS 16 -9.235 -0.749 3.899 116 HD2 LYS 16 HD2 LYS 16 -10.859 -2.588 3.550 117 HD3 LYS 16 HD1 LYS 16 -10.198 -2.821 1.933 118 HE2 LYS 16 HE2 LYS 16 -9.271 -4.421 3.541 119 HE3 LYS 16 HE1 LYS 16 -8.029 -3.369 2.868 120 HZ1 LYS 16 HZ1 LYS 16 -7.854 -3.717 5.295 121 HZ2 LYS 16 HZ2 LYS 16 -9.331 -2.920 5.495 122 HZ3 LYS 16 HZ3 LYS 16 -8.001 -2.092 4.861 123 H LEU 17 HN LEU 17 -10.720 1.878 0.004 124 HA LEU 17 HA LEU 17 -8.251 1.273 -1.140 125 HB2 LEU 17 HB2 LEU 17 -10.343 1.466 -2.391 126 HB3 LEU 17 HB1 LEU 17 -10.380 3.189 -2.081 127 HG LEU 17 HG LEU 17 -8.291 3.429 -3.412 128 HD11 LEU 17 HD11 LEU 17 -7.292 1.285 -3.269 129 HD12 LEU 17 HD12 LEU 17 -7.774 1.498 -4.950 130 HD13 LEU 17 HD13 LEU 17 -8.746 0.492 -3.874 131 HD21 LEU 17 HD21 LEU 17 -10.624 2.131 -4.802 132 HD22 LEU 17 HD22 LEU 17 -9.380 3.113 -5.577 133 HD23 LEU 17 HD23 LEU 17 -10.470 3.840 -4.396 134 H ALA 18 HN ALA 18 -9.518 4.335 0.107 135 HA ALA 18 HA ALA 18 -7.295 5.917 -0.656 136 HB1 ALA 18 HB1 ALA 18 -9.456 6.875 -0.008 137 HB2 ALA 18 HB2 ALA 18 -8.130 7.547 0.941 138 HB3 ALA 18 HB3 ALA 18 -9.196 6.333 1.650 139 H LYS 19 HN LYS 19 -7.987 3.932 2.164 140 HA LYS 19 HA LYS 19 -5.728 4.714 3.688 141 HB2 LYS 19 HB2 LYS 19 -7.697 3.543 4.642 142 HB3 LYS 19 HB1 LYS 19 -7.243 2.095 3.754 143 HG2 LYS 19 HG2 LYS 19 -5.113 2.042 5.003 144 HG3 LYS 19 HG1 LYS 19 -5.661 3.430 5.942 145 HD2 LYS 19 HD2 LYS 19 -7.034 0.747 5.804 146 HD3 LYS 19 HD1 LYS 19 -6.022 1.314 7.131 147 HE2 LYS 19 HE2 LYS 19 -7.597 3.181 7.489 148 HE3 LYS 19 HE1 LYS 19 -8.624 2.533 6.211 149 HZ1 LYS 19 HZ1 LYS 19 -8.896 0.510 7.517 150 HZ2 LYS 19 HZ2 LYS 19 -9.416 1.865 8.383 151 HZ3 LYS 19 HZ3 LYS 19 -7.929 1.150 8.748 152 HN1 0A1 20 HN 0A1 20 -6.325 2.190 1.310 153 HA 0A1 20 HA 0A1 20 -3.834 0.906 1.383 154 HBC1 0A1 20 HB1 0A1 20 -5.780 1.327 -0.899 155 HBC2 0A1 20 HB2 0A1 20 -5.698 -0.061 0.176 156 HD1 0A1 20 HD1 0A1 20 -4.562 1.351 -2.906 157 HD2 0A1 20 HD2 0A1 20 -3.614 -1.523 0.082 158 HE1 0A1 20 HE1 0A1 20 -3.056 0.212 -4.486 159 HE2 0A1 20 HE2 0A1 20 -2.111 -2.670 -1.480 160 HMC1 0A1 20 HM1 0A1 20 0.348 -2.521 -3.834 161 HMC2 0A1 20 HM2 0A1 20 -0.829 -3.642 -3.145 162 HMC3 0A1 20 HM3 0A1 20 -0.451 -2.145 -2.303 163 H GLN 21 HN GLN 21 -4.985 3.603 -0.596 164 HA GLN 21 HA GLN 21 -2.613 4.091 -2.009 165 HB2 GLN 21 HB2 GLN 21 -4.847 5.956 -1.203 166 HB3 GLN 21 HB1 GLN 21 -3.593 6.364 -2.364 167 HG2 GLN 21 HG2 GLN 21 -4.324 4.625 -3.844 168 HG3 GLN 21 HG1 GLN 21 -5.473 4.044 -2.641 169 HE21 GLN 21 HE21 GLN 21 -7.368 5.113 -2.325 170 HE22 GLN 21 HE22 GLN 21 -7.952 6.352 -3.384 171 H ALA 22 HN ALA 22 -3.784 5.286 1.078 172 HA ALA 22 HA ALA 22 -1.637 7.107 1.503 173 HB1 ALA 22 HB1 ALA 22 -2.477 7.266 3.790 174 HB2 ALA 22 HB2 ALA 22 -3.527 5.878 3.507 175 HB3 ALA 22 HB3 ALA 22 -3.790 7.378 2.619 176 H ASP 23 HN ASP 23 -2.128 3.708 2.199 177 HA ASP 23 HA ASP 23 0.114 3.533 3.993 178 HB2 ASP 23 HB2 ASP 23 -1.954 1.994 3.964 179 HB3 ASP 23 HB1 ASP 23 -1.166 1.180 2.615 180 H LEU 24 HN LEU 24 -0.437 3.269 0.593 181 HA LEU 24 HA LEU 24 1.944 2.005 -0.177 182 HB2 LEU 24 HB2 LEU 24 0.291 4.112 -1.558 183 HB3 LEU 24 HB1 LEU 24 1.667 3.324 -2.307 184 HG LEU 24 HG LEU 24 -0.857 1.949 -1.380 185 HD11 LEU 24 HD11 LEU 24 -1.175 3.335 -3.362 186 HD12 LEU 24 HD12 LEU 24 -1.273 1.619 -3.755 187 HD13 LEU 24 HD13 LEU 24 0.185 2.532 -4.145 188 HD21 LEU 24 HD21 LEU 24 0.075 -0.017 -2.514 189 HD22 LEU 24 HD22 LEU 24 1.078 0.494 -1.157 190 HD23 LEU 24 HD23 LEU 24 1.571 0.870 -2.808 191 H ALA 25 HN ALA 25 1.288 5.197 1.013 192 HA ALA 25 HA ALA 25 3.684 6.452 0.232 193 HB1 ALA 25 HB1 ALA 25 3.207 8.073 1.994 194 HB2 ALA 25 HB2 ALA 25 1.970 7.000 2.649 195 HB3 ALA 25 HB3 ALA 25 1.763 7.713 1.050 196 H LYS 26 HN LYS 26 2.993 4.079 2.605 197 HA LYS 26 HA LYS 26 5.552 4.425 3.948 198 HB2 LYS 26 HB2 LYS 26 3.566 2.169 4.244 199 HB3 LYS 26 HB1 LYS 26 4.889 2.557 5.323 200 HG2 LYS 26 HG2 LYS 26 3.744 4.683 5.884 201 HG3 LYS 26 HG1 LYS 26 2.381 4.156 4.889 202 HD2 LYS 26 HD2 LYS 26 2.252 2.097 6.308 203 HD3 LYS 26 HD1 LYS 26 3.466 2.817 7.365 204 HE2 LYS 26 HE2 LYS 26 1.337 3.241 8.337 205 HE3 LYS 26 HE1 LYS 26 1.917 4.762 7.662 206 HZ1 LYS 26 HZ1 LYS 26 -0.447 4.302 7.192 207 HZ2 LYS 26 HZ2 LYS 26 0.015 2.945 6.281 208 HZ3 LYS 26 HZ3 LYS 26 0.481 4.499 5.793 209 HN1 0A1 27 HN 0A1 27 3.847 1.963 2.066 210 HA 0A1 27 HA 0A1 27 5.959 0.139 1.902 211 HBC1 0A1 27 HB1 0A1 27 3.550 0.508 0.120 212 HBC2 0A1 27 HB2 0A1 27 3.689 -0.569 1.504 213 HD1 0A1 27 HD1 0A1 27 3.901 -0.354 -2.003 214 HD2 0A1 27 HD2 0A1 27 5.616 -2.363 1.328 215 HE1 0A1 27 HE1 0A1 27 4.694 -2.123 -3.493 216 HE2 0A1 27 HE2 0A1 27 6.411 -4.156 -0.152 217 HMC1 0A1 27 HM1 0A1 27 5.257 -5.303 -4.348 218 HMC2 0A1 27 HM2 0A1 27 5.832 -3.673 -4.707 219 HMC3 0A1 27 HM3 0A1 27 4.335 -3.896 -3.808 220 H GLN 28 HN GLN 28 4.786 2.371 -0.643 221 HA GLN 28 HA GLN 28 6.721 1.551 -2.528 222 HB2 GLN 28 HB2 GLN 28 5.168 4.142 -2.398 223 HB3 GLN 28 HB1 GLN 28 6.044 3.549 -3.802 224 HG2 GLN 28 HG2 GLN 28 4.559 1.632 -3.943 225 HG3 GLN 28 HG1 GLN 28 3.700 2.178 -2.503 226 HE21 GLN 28 HE21 GLN 28 2.690 1.715 -5.181 227 HE22 GLN 28 HE22 GLN 28 1.999 3.212 -5.704 228 H LYS 29 HN LYS 29 6.685 4.125 -0.135 229 HA LYS 29 HA LYS 29 8.959 5.507 -1.006 230 HB2 LYS 29 HB2 LYS 29 7.230 6.256 0.689 231 HB3 LYS 29 HB1 LYS 29 8.038 5.214 1.854 232 HG2 LYS 29 HG2 LYS 29 10.106 6.476 1.519 233 HG3 LYS 29 HG1 LYS 29 9.257 7.540 0.400 234 HD2 LYS 29 HD2 LYS 29 8.558 7.143 3.309 235 HD3 LYS 29 HD1 LYS 29 9.446 8.517 2.652 236 HE2 LYS 29 HE2 LYS 29 6.609 7.738 1.982 237 HE3 LYS 29 HE1 LYS 29 7.105 9.086 3.001 238 HZ1 LYS 29 HZ1 LYS 29 7.666 8.786 0.100 239 HZ2 LYS 29 HZ2 LYS 29 8.218 10.057 1.067 240 HZ3 LYS 29 HZ3 LYS 29 6.562 9.856 0.801 241 H ASP 30 HN ASP 30 8.581 3.033 1.529 242 HA ASP 30 HA ASP 30 11.367 2.799 2.031 243 HB2 ASP 30 HB2 ASP 30 9.491 2.140 3.604 244 HB3 ASP 30 HB1 ASP 30 9.270 0.704 2.611 245 H LEU 31 HN LEU 31 9.186 1.318 -0.240 246 HA LEU 31 HA LEU 31 10.676 -0.935 -0.958 247 HB2 LEU 31 HB2 LEU 31 8.325 -0.480 -1.627 248 HB3 LEU 31 HB1 LEU 31 8.902 0.754 -2.727 249 HG LEU 31 HG LEU 31 10.191 -1.067 -3.922 250 HD11 LEU 31 HD11 LEU 31 8.513 -2.786 -2.107 251 HD12 LEU 31 HD12 LEU 31 10.270 -2.776 -2.261 252 HD13 LEU 31 HD13 LEU 31 9.273 -3.369 -3.587 253 HD21 LEU 31 HD21 LEU 31 8.119 -0.140 -4.798 254 HD22 LEU 31 HD22 LEU 31 7.184 -1.275 -3.824 255 HD23 LEU 31 HD23 LEU 31 8.217 -1.870 -5.124 256 H ALA 32 HN ALA 32 10.797 2.393 -2.128 257 HA ALA 32 HA ALA 32 12.742 1.983 -4.136 258 HB1 ALA 32 HB1 ALA 32 13.086 4.407 -4.025 259 HB2 ALA 32 HB2 ALA 32 12.143 4.469 -2.536 260 HB3 ALA 32 HB3 ALA 32 11.372 3.995 -4.049 261 H ASP 33 HN ASP 33 12.924 2.545 -0.694 262 HA ASP 33 HA ASP 33 15.759 2.913 -0.580 263 HB2 ASP 33 HB2 ASP 33 14.365 3.826 1.175 264 HB3 ASP 33 HB1 ASP 33 13.705 2.236 1.535 265 HN1 0A1 34 HN 0A1 34 13.546 0.222 -0.231 266 HA 0A1 34 HA 0A1 34 15.323 -1.791 0.552 267 HBC1 0A1 34 HB1 0A1 34 12.796 -1.843 -1.081 268 HBC2 0A1 34 HB2 0A1 34 12.984 -2.217 0.625 269 HD1 0A1 34 HD1 0A1 34 12.404 -3.647 -2.438 270 HD2 0A1 34 HD2 0A1 34 14.842 -4.183 1.000 271 HE1 0A1 34 HE1 0A1 34 12.656 -6.018 -3.004 272 HE2 0A1 34 HE2 0A1 34 15.106 -6.554 0.455 273 HMC1 0A1 34 HM1 0A1 34 15.577 -9.157 -1.652 274 HMC2 0A1 34 HM2 0A1 34 14.877 -8.805 -0.070 275 HMC3 0A1 34 HM3 0A1 34 15.917 -7.621 -0.852 276 HN1 NH2 35 HN1 NH2 35 14.610 -0.879 -2.009 277 HN2 NH2 35 HN2 NH2 35 15.235 -0.919 -3.620 Start of MODEL 11 1 H1 ACE 0 HA1 ACE 0 13.709 -8.426 2.840 2 H2 ACE 0 HA2 ACE 0 12.939 -8.183 4.405 3 H3 ACE 0 HA3 ACE 0 14.367 -7.233 4.001 4 HA PRO 1 HA PRO 1 10.971 -5.359 1.108 5 HB2 PRO 1 HB2 PRO 1 8.706 -7.209 1.533 6 HB3 PRO 1 HB1 PRO 1 9.324 -6.525 0.022 7 HG2 PRO 1 HG2 PRO 1 9.666 -9.091 0.629 8 HG3 PRO 1 HG1 PRO 1 10.900 -8.159 -0.245 9 HD2 PRO 1 HD2 PRO 1 10.843 -8.989 2.621 10 HD3 PRO 1 HD1 PRO 1 12.213 -8.897 1.495 11 HA PRO 2 HA PRO 2 8.893 -3.467 4.568 12 HB2 PRO 2 HB2 PRO 2 7.190 -1.943 2.792 13 HB3 PRO 2 HB1 PRO 2 8.596 -1.388 3.713 14 HG2 PRO 2 HG2 PRO 2 8.526 -1.560 0.997 15 HG3 PRO 2 HG1 PRO 2 10.005 -1.633 1.971 16 HD2 PRO 2 HD2 PRO 2 8.484 -3.846 0.686 17 HD3 PRO 2 HD1 PRO 2 10.234 -3.647 0.899 18 H THR 3 HN THR 3 6.516 -2.742 5.083 19 HA THR 3 HA THR 3 4.955 -5.117 5.115 20 HB THR 3 HB THR 3 3.238 -3.557 6.202 21 HG1 THR 3 HG1 THR 3 3.710 -1.510 5.939 22 HG21 THR 3 HG21 THR 3 4.712 -5.014 7.491 23 HG22 THR 3 HG22 THR 3 4.502 -3.464 8.303 24 HG23 THR 3 HG23 THR 3 5.990 -3.801 7.417 25 H LYS 4 HN LYS 4 4.557 -5.552 2.911 26 HA LYS 4 HA LYS 4 3.255 -3.842 1.145 27 HB2 LYS 4 HB2 LYS 4 2.784 -5.750 -0.210 28 HB3 LYS 4 HB1 LYS 4 4.365 -5.977 0.504 29 HG2 LYS 4 HG2 LYS 4 1.919 -7.223 1.704 30 HG3 LYS 4 HG1 LYS 4 2.791 -7.983 0.375 31 HD2 LYS 4 HD2 LYS 4 4.840 -7.991 1.740 32 HD3 LYS 4 HD1 LYS 4 3.937 -7.254 3.071 33 HE2 LYS 4 HE2 LYS 4 3.254 -9.903 1.818 34 HE3 LYS 4 HE1 LYS 4 4.202 -9.711 3.290 35 HZ1 LYS 4 HZ1 LYS 4 1.879 -10.166 3.773 36 HZ2 LYS 4 HZ2 LYS 4 1.407 -8.791 2.913 37 HZ3 LYS 4 HZ3 LYS 4 2.315 -8.630 4.329 38 HA PRO 5 HA PRO 5 -0.796 -3.812 3.034 39 HB2 PRO 5 HB2 PRO 5 -1.703 -2.150 0.870 40 HB3 PRO 5 HB1 PRO 5 -1.336 -1.671 2.531 41 HG2 PRO 5 HG2 PRO 5 0.100 -0.906 0.320 42 HG3 PRO 5 HG1 PRO 5 0.693 -0.885 1.989 43 HD2 PRO 5 HD2 PRO 5 1.250 -2.833 -0.183 44 HD3 PRO 5 HD1 PRO 5 2.278 -2.292 1.158 45 H THR 6 HN THR 6 -2.892 -4.583 2.505 46 HA THR 6 HA THR 6 -2.884 -6.637 0.518 47 HB THR 6 HB THR 6 -4.058 -7.041 2.592 48 HG1 THR 6 HG1 THR 6 -5.653 -8.094 1.639 49 HG21 THR 6 HG21 THR 6 -5.913 -4.799 1.791 50 HG22 THR 6 HG22 THR 6 -4.754 -4.755 3.120 51 HG23 THR 6 HG23 THR 6 -6.123 -5.867 3.180 52 H LYS 7 HN LYS 7 -3.848 -6.705 -1.408 53 HA LYS 7 HA LYS 7 -4.256 -4.255 -2.772 54 HB2 LYS 7 HB2 LYS 7 -4.870 -7.078 -3.663 55 HB3 LYS 7 HB1 LYS 7 -4.723 -5.674 -4.711 56 HG2 LYS 7 HG2 LYS 7 -2.509 -6.818 -3.016 57 HG3 LYS 7 HG1 LYS 7 -2.712 -7.071 -4.751 58 HD2 LYS 7 HD2 LYS 7 -2.451 -4.702 -5.153 59 HD3 LYS 7 HD1 LYS 7 -2.343 -4.393 -3.423 60 HE2 LYS 7 HE2 LYS 7 -0.422 -6.191 -4.872 61 HE3 LYS 7 HE1 LYS 7 -0.158 -4.457 -4.703 62 HZ1 LYS 7 HZ1 LYS 7 -0.449 -6.398 -2.475 63 HZ2 LYS 7 HZ2 LYS 7 -0.244 -4.729 -2.294 64 HZ3 LYS 7 HZ3 LYS 7 0.989 -5.660 -2.979 65 HA PRO 8 HA PRO 8 -8.557 -3.721 -1.942 66 HB2 PRO 8 HB2 PRO 8 -9.126 -1.933 -3.906 67 HB3 PRO 8 HB1 PRO 8 -8.285 -1.499 -2.408 68 HG2 PRO 8 HG2 PRO 8 -7.187 -1.971 -5.118 69 HG3 PRO 8 HG1 PRO 8 -6.693 -0.795 -3.885 70 HD2 PRO 8 HD2 PRO 8 -5.344 -3.115 -4.383 71 HD3 PRO 8 HD1 PRO 8 -5.347 -2.294 -2.812 72 H GLY 9 HN GLY 9 -8.853 -5.974 -2.706 73 HA2 GLY 9 HA2 GLY 9 -10.322 -6.074 -5.245 74 HA3 GLY 9 HA1 GLY 9 -9.858 -7.466 -4.274 75 H ASP 10 HN ASP 10 -10.826 -7.547 -2.103 76 HA ASP 10 HA ASP 10 -13.649 -6.877 -2.142 77 HB2 ASP 10 HB2 ASP 10 -11.967 -8.367 -0.109 78 HB3 ASP 10 HB1 ASP 10 -13.713 -8.189 -0.041 79 H ASN 11 HN ASN 11 -10.713 -5.668 -1.065 80 HA ASN 11 HA ASN 11 -11.861 -4.000 1.045 81 HB2 ASN 11 HB2 ASN 11 -9.039 -4.584 0.164 82 HB3 ASN 11 HB1 ASN 11 -9.402 -3.250 1.244 83 HD21 ASN 11 HD21 ASN 11 -11.119 -6.299 1.285 84 HD22 ASN 11 HD22 ASN 11 -10.514 -6.831 2.813 85 H ALA 12 HN ALA 12 -12.372 -3.720 -1.894 86 HA ALA 12 HA ALA 12 -10.893 -1.363 -2.673 87 HB1 ALA 12 HB1 ALA 12 -13.091 -2.821 -4.117 88 HB2 ALA 12 HB2 ALA 12 -11.360 -3.101 -4.310 89 HB3 ALA 12 HB3 ALA 12 -12.063 -1.555 -4.789 90 H THR 13 HN THR 13 -13.160 -1.530 -0.514 91 HA THR 13 HA THR 13 -15.166 0.277 -1.319 92 HB THR 13 HB THR 13 -15.290 0.798 1.186 93 HG1 THR 13 HG1 THR 13 -13.949 -1.406 1.945 94 HG21 THR 13 HG21 THR 13 -16.270 -1.382 1.714 95 HG22 THR 13 HG22 THR 13 -15.500 -2.075 0.286 96 HG23 THR 13 HG23 THR 13 -16.740 -0.834 0.107 97 HA PRO 14 HA PRO 14 -13.095 4.134 -1.773 98 HB2 PRO 14 HB2 PRO 14 -15.199 5.285 0.002 99 HB3 PRO 14 HB1 PRO 14 -14.694 5.791 -1.620 100 HG2 PRO 14 HG2 PRO 14 -16.972 4.488 -1.250 101 HG3 PRO 14 HG1 PRO 14 -15.954 4.188 -2.673 102 HD2 PRO 14 HD2 PRO 14 -16.347 2.512 -0.250 103 HD3 PRO 14 HD1 PRO 14 -16.039 2.025 -1.928 104 H GLU 15 HN GLU 15 -14.137 3.179 1.451 105 HA GLU 15 HA GLU 15 -12.485 4.939 2.918 106 HB2 GLU 15 HB2 GLU 15 -13.670 2.273 3.648 107 HB3 GLU 15 HB1 GLU 15 -12.876 3.348 4.783 108 HG2 GLU 15 HG2 GLU 15 -15.376 3.935 3.221 109 HG3 GLU 15 HG1 GLU 15 -15.268 3.567 4.937 110 H LYS 16 HN LYS 16 -12.119 1.461 2.233 111 HA LYS 16 HA LYS 16 -9.522 1.359 3.417 112 HB2 LYS 16 HB2 LYS 16 -11.243 -0.515 3.275 113 HB3 LYS 16 HB1 LYS 16 -10.753 -0.708 1.601 114 HG2 LYS 16 HG2 LYS 16 -9.625 -2.328 2.984 115 HG3 LYS 16 HG1 LYS 16 -8.456 -1.175 2.340 116 HD2 LYS 16 HD2 LYS 16 -8.387 -0.003 4.445 117 HD3 LYS 16 HD1 LYS 16 -9.681 -1.014 5.092 118 HE2 LYS 16 HE2 LYS 16 -7.000 -2.058 4.193 119 HE3 LYS 16 HE1 LYS 16 -7.389 -1.638 5.860 120 HZ1 LYS 16 HZ1 LYS 16 -8.755 -3.721 4.233 121 HZ2 LYS 16 HZ2 LYS 16 -9.136 -3.313 5.831 122 HZ3 LYS 16 HZ3 LYS 16 -7.637 -4.003 5.472 123 H LEU 17 HN LEU 17 -10.780 1.720 0.196 124 HA LEU 17 HA LEU 17 -8.475 1.226 -1.303 125 HB2 LEU 17 HB2 LEU 17 -10.715 1.467 -2.254 126 HB3 LEU 17 HB1 LEU 17 -10.744 3.153 -1.785 127 HG LEU 17 HG LEU 17 -8.870 3.582 -3.355 128 HD11 LEU 17 HD11 LEU 17 -7.816 1.461 -3.531 129 HD12 LEU 17 HD12 LEU 17 -8.495 1.830 -5.115 130 HD13 LEU 17 HD13 LEU 17 -9.315 0.689 -4.047 131 HD21 LEU 17 HD21 LEU 17 -10.232 3.461 -5.363 132 HD22 LEU 17 HD22 LEU 17 -11.194 3.977 -3.979 133 HD23 LEU 17 HD23 LEU 17 -11.317 2.319 -4.569 134 H ALA 18 HN ALA 18 -9.697 4.252 0.116 135 HA ALA 18 HA ALA 18 -7.543 5.874 -0.761 136 HB1 ALA 18 HB1 ALA 18 -9.679 6.818 -0.040 137 HB2 ALA 18 HB2 ALA 18 -8.341 7.495 0.885 138 HB3 ALA 18 HB3 ALA 18 -9.377 6.263 1.605 139 H LYS 19 HN LYS 19 -8.132 3.996 2.168 140 HA LYS 19 HA LYS 19 -5.856 4.791 3.606 141 HB2 LYS 19 HB2 LYS 19 -7.792 3.471 4.513 142 HB3 LYS 19 HB1 LYS 19 -7.180 2.066 3.656 143 HG2 LYS 19 HG2 LYS 19 -5.497 3.533 5.661 144 HG3 LYS 19 HG1 LYS 19 -6.648 2.290 6.146 145 HD2 LYS 19 HD2 LYS 19 -5.511 0.642 4.819 146 HD3 LYS 19 HD1 LYS 19 -4.448 1.867 4.128 147 HE2 LYS 19 HE2 LYS 19 -3.271 0.630 5.835 148 HE3 LYS 19 HE1 LYS 19 -3.523 2.290 6.371 149 HZ1 LYS 19 HZ1 LYS 19 -3.968 0.620 8.102 150 HZ2 LYS 19 HZ2 LYS 19 -5.226 -0.006 7.166 151 HZ3 LYS 19 HZ3 LYS 19 -5.320 1.575 7.757 152 HN1 0A1 20 HN 0A1 20 -6.378 2.216 1.246 153 HA 0A1 20 HA 0A1 20 -3.823 1.064 1.319 154 HBC1 0A1 20 HB1 0A1 20 -5.795 1.264 -0.971 155 HBC2 0A1 20 HB2 0A1 20 -5.714 -0.025 0.224 156 HD1 0A1 20 HD1 0A1 20 -4.701 0.986 -3.003 157 HD2 0A1 20 HD2 0A1 20 -3.451 -1.314 0.344 158 HE1 0A1 20 HE1 0A1 20 -3.147 -0.246 -4.443 159 HE2 0A1 20 HE2 0A1 20 -1.888 -2.561 -1.084 160 HMC1 0A1 20 HM1 0A1 20 -1.398 -0.681 -5.036 161 HMC2 0A1 20 HM2 0A1 20 -2.497 -2.001 -5.446 162 HMC3 0A1 20 HM3 0A1 20 -0.758 -2.247 -5.555 163 H GLN 21 HN GLN 21 -5.140 3.671 -0.684 164 HA GLN 21 HA GLN 21 -2.898 4.129 -2.296 165 HB2 GLN 21 HB2 GLN 21 -5.022 6.036 -1.304 166 HB3 GLN 21 HB1 GLN 21 -3.853 6.438 -2.551 167 HG2 GLN 21 HG2 GLN 21 -4.732 4.709 -3.984 168 HG3 GLN 21 HG1 GLN 21 -5.828 4.180 -2.709 169 HE21 GLN 21 HE21 GLN 21 -7.614 4.509 -4.019 170 HE22 GLN 21 HE22 GLN 21 -8.219 6.088 -4.378 171 H ALA 22 HN ALA 22 -3.814 5.472 0.823 172 HA ALA 22 HA ALA 22 -1.567 7.222 1.003 173 HB1 ALA 22 HB1 ALA 22 -3.439 6.260 3.158 174 HB2 ALA 22 HB2 ALA 22 -3.661 7.696 2.158 175 HB3 ALA 22 HB3 ALA 22 -2.314 7.610 3.294 176 H ASP 23 HN ASP 23 -2.189 3.915 1.955 177 HA ASP 23 HA ASP 23 0.068 3.764 3.731 178 HB2 ASP 23 HB2 ASP 23 -2.034 2.315 3.848 179 HB3 ASP 23 HB1 ASP 23 -1.354 1.409 2.498 180 H LEU 24 HN LEU 24 -0.520 3.289 0.356 181 HA LEU 24 HA LEU 24 1.811 1.893 -0.337 182 HB2 LEU 24 HB2 LEU 24 0.196 3.938 -1.842 183 HB3 LEU 24 HB1 LEU 24 1.573 3.113 -2.547 184 HG LEU 24 HG LEU 24 -0.954 1.792 -1.557 185 HD11 LEU 24 HD11 LEU 24 0.109 2.257 -4.335 186 HD12 LEU 24 HD12 LEU 24 -1.292 3.042 -3.607 187 HD13 LEU 24 HD13 LEU 24 -1.319 1.308 -3.929 188 HD21 LEU 24 HD21 LEU 24 1.491 0.639 -2.892 189 HD22 LEU 24 HD22 LEU 24 -0.010 -0.232 -2.579 190 HD23 LEU 24 HD23 LEU 24 0.969 0.350 -1.233 191 H ALA 25 HN ALA 25 1.238 5.239 0.472 192 HA ALA 25 HA ALA 25 3.669 6.311 -0.447 193 HB1 ALA 25 HB1 ALA 25 3.222 8.180 1.049 194 HB2 ALA 25 HB2 ALA 25 1.982 7.235 1.874 195 HB3 ALA 25 HB3 ALA 25 1.759 7.704 0.188 196 H LYS 26 HN LYS 26 2.892 4.349 2.248 197 HA LYS 26 HA LYS 26 5.396 4.881 3.630 198 HB2 LYS 26 HB2 LYS 26 3.303 2.783 4.232 199 HB3 LYS 26 HB1 LYS 26 4.586 3.330 5.294 200 HG2 LYS 26 HG2 LYS 26 3.536 5.526 5.448 201 HG3 LYS 26 HG1 LYS 26 2.251 4.985 4.366 202 HD2 LYS 26 HD2 LYS 26 1.677 3.216 5.993 203 HD3 LYS 26 HD1 LYS 26 2.904 3.856 7.086 204 HE2 LYS 26 HE2 LYS 26 0.742 4.671 7.752 205 HE3 LYS 26 HE1 LYS 26 1.695 6.008 7.117 206 HZ1 LYS 26 HZ1 LYS 26 0.502 5.857 5.044 207 HZ2 LYS 26 HZ2 LYS 26 -0.595 6.030 6.317 208 HZ3 LYS 26 HZ3 LYS 26 -0.374 4.518 5.597 209 HN1 0A1 27 HN 0A1 27 3.734 2.204 2.012 210 HA 0A1 27 HA 0A1 27 5.785 0.305 2.239 211 HBC1 0A1 27 HB1 0A1 27 3.520 0.571 0.258 212 HBC2 0A1 27 HB2 0A1 27 3.551 -0.410 1.718 213 HD1 0A1 27 HD1 0A1 27 3.869 -0.492 -1.758 214 HD2 0A1 27 HD2 0A1 27 5.529 -2.204 1.760 215 HE1 0A1 27 HE1 0A1 27 4.684 -2.397 -3.076 216 HE2 0A1 27 HE2 0A1 27 6.353 -4.104 0.463 217 HMC1 0A1 27 HM1 0A1 27 5.932 -5.673 -0.493 218 HMC2 0A1 27 HM2 0A1 27 7.547 -5.125 -0.936 219 HMC3 0A1 27 HM3 0A1 27 6.746 -6.358 -1.901 220 H GLN 28 HN GLN 28 4.901 2.354 -0.535 221 HA GLN 28 HA GLN 28 6.929 1.355 -2.221 222 HB2 GLN 28 HB2 GLN 28 5.363 3.931 -2.354 223 HB3 GLN 28 HB1 GLN 28 6.396 3.326 -3.642 224 HG2 GLN 28 HG2 GLN 28 5.008 1.326 -3.816 225 HG3 GLN 28 HG1 GLN 28 3.968 1.939 -2.533 226 HE21 GLN 28 HE21 GLN 28 3.398 1.270 -5.330 227 HE22 GLN 28 HE22 GLN 28 2.712 2.697 -6.025 228 H LYS 29 HN LYS 29 6.960 3.831 0.212 229 HA LYS 29 HA LYS 29 9.196 5.269 -0.679 230 HB2 LYS 29 HB2 LYS 29 7.564 5.990 1.088 231 HB3 LYS 29 HB1 LYS 29 8.332 4.843 2.180 232 HG2 LYS 29 HG2 LYS 29 10.447 6.021 1.924 233 HG3 LYS 29 HG1 LYS 29 9.668 7.173 0.842 234 HD2 LYS 29 HD2 LYS 29 8.117 7.774 2.682 235 HD3 LYS 29 HD1 LYS 29 9.029 6.709 3.751 236 HE2 LYS 29 HE2 LYS 29 9.745 8.999 4.064 237 HE3 LYS 29 HE1 LYS 29 11.046 8.060 3.332 238 HZ1 LYS 29 HZ1 LYS 29 10.472 8.983 1.186 239 HZ2 LYS 29 HZ2 LYS 29 10.778 10.230 2.284 240 HZ3 LYS 29 HZ3 LYS 29 9.186 9.848 1.861 241 H ASP 30 HN ASP 30 8.958 2.781 1.867 242 HA ASP 30 HA ASP 30 11.749 2.447 2.147 243 HB2 ASP 30 HB2 ASP 30 10.076 1.731 3.853 244 HB3 ASP 30 HB1 ASP 30 9.580 0.431 2.775 245 H LEU 31 HN LEU 31 9.341 0.954 0.086 246 HA LEU 31 HA LEU 31 10.883 -1.177 -0.879 247 HB2 LEU 31 HB2 LEU 31 8.412 -0.880 -1.165 248 HB3 LEU 31 HB1 LEU 31 8.750 0.338 -2.377 249 HG LEU 31 HG LEU 31 10.016 -1.474 -3.643 250 HD11 LEU 31 HD11 LEU 31 10.320 -3.118 -1.954 251 HD12 LEU 31 HD12 LEU 31 9.197 -3.789 -3.134 252 HD13 LEU 31 HD13 LEU 31 8.594 -3.161 -1.599 253 HD21 LEU 31 HD21 LEU 31 7.046 -1.769 -3.244 254 HD22 LEU 31 HD22 LEU 31 7.969 -2.379 -4.616 255 HD23 LEU 31 HD23 LEU 31 7.842 -0.641 -4.340 256 H ALA 32 HN ALA 32 10.539 2.163 -2.005 257 HA ALA 32 HA ALA 32 12.094 1.905 -4.341 258 HB1 ALA 32 HB1 ALA 32 12.278 4.337 -4.281 259 HB2 ALA 32 HB2 ALA 32 11.679 4.348 -2.622 260 HB3 ALA 32 HB3 ALA 32 10.628 3.819 -3.936 261 H ASP 33 HN ASP 33 12.928 2.555 -0.994 262 HA ASP 33 HA ASP 33 15.690 3.092 -1.484 263 HB2 ASP 33 HB2 ASP 33 14.521 3.853 0.568 264 HB3 ASP 33 HB1 ASP 33 14.336 2.176 1.066 265 HN1 0A1 34 HN 0A1 34 13.792 0.279 -0.597 266 HA 0A1 34 HA 0A1 34 15.883 -1.552 -0.229 267 HBC1 0A1 34 HB1 0A1 34 13.047 -2.007 -1.145 268 HBC2 0A1 34 HB2 0A1 34 13.603 -1.988 0.521 269 HD1 0A1 34 HD1 0A1 34 12.666 -4.079 -2.074 270 HD2 0A1 34 HD2 0A1 34 15.655 -3.690 0.927 271 HE1 0A1 34 HE1 0A1 34 13.100 -6.494 -2.201 272 HE2 0A1 34 HE2 0A1 34 16.100 -6.096 0.811 273 HMC1 0A1 34 HM1 0A1 34 15.185 -7.872 1.251 274 HMC2 0A1 34 HM2 0A1 34 16.637 -7.999 0.255 275 HMC3 0A1 34 HM3 0A1 34 15.545 -9.369 0.385 276 HN1 NH2 35 HN1 NH2 35 14.697 -0.841 -2.414 277 HN2 NH2 35 HN2 NH2 35 14.623 -0.619 -4.124 Start of MODEL 12 1 H1 ACE 0 HA1 ACE 0 13.855 -8.600 2.243 2 H2 ACE 0 HA2 ACE 0 12.764 -8.916 3.590 3 H3 ACE 0 HA3 ACE 0 14.171 -7.887 3.854 4 HA PRO 1 HA PRO 1 11.208 -5.216 1.122 5 HB2 PRO 1 HB2 PRO 1 8.881 -6.973 0.767 6 HB3 PRO 1 HB1 PRO 1 9.742 -6.010 -0.440 7 HG2 PRO 1 HG2 PRO 1 9.880 -8.677 -0.397 8 HG3 PRO 1 HG1 PRO 1 11.251 -7.663 -0.895 9 HD2 PRO 1 HD2 PRO 1 10.797 -9.087 1.689 10 HD3 PRO 1 HD1 PRO 1 12.302 -8.850 0.776 11 HA PRO 2 HA PRO 2 8.812 -4.192 4.728 12 HB2 PRO 2 HB2 PRO 2 7.288 -2.274 3.132 13 HB3 PRO 2 HB1 PRO 2 8.467 -1.964 4.417 14 HG2 PRO 2 HG2 PRO 2 8.951 -1.379 1.837 15 HG3 PRO 2 HG1 PRO 2 10.224 -1.854 2.978 16 HD2 PRO 2 HD2 PRO 2 8.872 -3.490 0.879 17 HD3 PRO 2 HD1 PRO 2 10.580 -3.459 1.357 18 H THR 3 HN THR 3 6.510 -3.995 5.440 19 HA THR 3 HA THR 3 5.032 -6.201 4.461 20 HB THR 3 HB THR 3 3.232 -5.141 6.054 21 HG1 THR 3 HG1 THR 3 4.296 -3.815 7.650 22 HG21 THR 3 HG21 THR 3 5.872 -6.215 7.053 23 HG22 THR 3 HG22 THR 3 4.480 -7.175 6.552 24 HG23 THR 3 HG23 THR 3 4.377 -6.153 7.984 25 H LYS 4 HN LYS 4 4.590 -5.780 2.302 26 HA LYS 4 HA LYS 4 3.265 -3.579 1.267 27 HB2 LYS 4 HB2 LYS 4 2.703 -4.966 -0.640 28 HB3 LYS 4 HB1 LYS 4 4.350 -5.273 -0.138 29 HG2 LYS 4 HG2 LYS 4 2.042 -7.049 0.621 30 HG3 LYS 4 HG1 LYS 4 3.004 -7.279 -0.837 31 HD2 LYS 4 HD2 LYS 4 5.038 -7.395 0.669 32 HD3 LYS 4 HD1 LYS 4 3.909 -7.456 2.030 33 HE2 LYS 4 HE2 LYS 4 4.609 -9.691 1.408 34 HE3 LYS 4 HE1 LYS 4 2.889 -9.467 1.105 35 HZ1 LYS 4 HZ1 LYS 4 4.988 -9.233 -0.978 36 HZ2 LYS 4 HZ2 LYS 4 3.312 -9.226 -1.216 37 HZ3 LYS 4 HZ3 LYS 4 4.088 -10.635 -0.691 38 HA PRO 5 HA PRO 5 -0.707 -3.834 3.119 39 HB2 PRO 5 HB2 PRO 5 -2.014 -2.167 1.380 40 HB3 PRO 5 HB1 PRO 5 -0.938 -1.594 2.667 41 HG2 PRO 5 HG2 PRO 5 -0.397 -1.905 -0.238 42 HG3 PRO 5 HG1 PRO 5 0.127 -0.635 0.884 43 HD2 PRO 5 HD2 PRO 5 1.752 -2.643 0.076 44 HD3 PRO 5 HD1 PRO 5 1.893 -1.864 1.663 45 H THR 6 HN THR 6 -2.693 -4.789 2.835 46 HA THR 6 HA THR 6 -2.923 -6.822 0.921 47 HB THR 6 HB THR 6 -4.058 -7.065 3.011 48 HG1 THR 6 HG1 THR 6 -5.085 -7.902 1.030 49 HG21 THR 6 HG21 THR 6 -5.695 -4.651 2.239 50 HG22 THR 6 HG22 THR 6 -4.494 -4.728 3.528 51 HG23 THR 6 HG23 THR 6 -5.980 -5.668 3.649 52 H LYS 7 HN LYS 7 -3.878 -6.945 -1.015 53 HA LYS 7 HA LYS 7 -4.460 -4.528 -2.407 54 HB2 LYS 7 HB2 LYS 7 -4.849 -7.400 -3.266 55 HB3 LYS 7 HB1 LYS 7 -4.865 -5.998 -4.327 56 HG2 LYS 7 HG2 LYS 7 -2.508 -6.950 -2.711 57 HG3 LYS 7 HG1 LYS 7 -2.740 -7.186 -4.445 58 HD2 LYS 7 HD2 LYS 7 -2.711 -4.787 -4.792 59 HD3 LYS 7 HD1 LYS 7 -2.558 -4.513 -3.061 60 HE2 LYS 7 HE2 LYS 7 -0.387 -5.502 -3.020 61 HE3 LYS 7 HE1 LYS 7 -0.550 -6.056 -4.686 62 HZ1 LYS 7 HZ1 LYS 7 -0.732 -3.178 -4.076 63 HZ2 LYS 7 HZ2 LYS 7 -0.253 -3.945 -5.511 64 HZ3 LYS 7 HZ3 LYS 7 0.786 -3.924 -4.180 65 HA PRO 8 HA PRO 8 -8.807 -4.584 -1.399 66 HB2 PRO 8 HB2 PRO 8 -9.182 -2.288 -3.089 67 HB3 PRO 8 HB1 PRO 8 -9.108 -2.344 -1.322 68 HG2 PRO 8 HG2 PRO 8 -7.238 -1.146 -2.920 69 HG3 PRO 8 HG1 PRO 8 -6.952 -1.708 -1.263 70 HD2 PRO 8 HD2 PRO 8 -6.199 -2.990 -3.843 71 HD3 PRO 8 HD1 PRO 8 -5.336 -2.959 -2.290 72 H GLY 9 HN GLY 9 -9.614 -6.339 -2.463 73 HA2 GLY 9 HA2 GLY 9 -10.253 -6.046 -5.307 74 HA3 GLY 9 HA1 GLY 9 -10.319 -7.543 -4.393 75 H ASP 10 HN ASP 10 -11.935 -7.549 -2.607 76 HA ASP 10 HA ASP 10 -14.471 -6.606 -3.646 77 HB2 ASP 10 HB2 ASP 10 -14.293 -8.919 -2.822 78 HB3 ASP 10 HB1 ASP 10 -13.876 -8.314 -1.221 79 H ASN 11 HN ASN 11 -12.278 -5.938 -1.086 80 HA ASN 11 HA ASN 11 -14.150 -4.161 0.273 81 HB2 ASN 11 HB2 ASN 11 -11.292 -4.901 0.955 82 HB3 ASN 11 HB1 ASN 11 -12.345 -3.896 1.943 83 HD21 ASN 11 HD21 ASN 11 -14.105 -4.852 3.002 84 HD22 ASN 11 HD22 ASN 11 -14.179 -6.559 3.273 85 H ALA 12 HN ALA 12 -13.035 -3.709 -2.432 86 HA ALA 12 HA ALA 12 -11.015 -1.699 -2.286 87 HB1 ALA 12 HB1 ALA 12 -11.197 -3.196 -4.182 88 HB2 ALA 12 HB2 ALA 12 -11.358 -1.516 -4.696 89 HB3 ALA 12 HB3 ALA 12 -12.787 -2.538 -4.562 90 H THR 13 HN THR 13 -13.542 -1.124 -0.856 91 HA THR 13 HA THR 13 -14.889 0.987 -2.221 92 HB THR 13 HB THR 13 -15.701 1.591 0.085 93 HG1 THR 13 HG1 THR 13 -14.956 -0.659 1.327 94 HG21 THR 13 HG21 THR 13 -16.956 0.039 -1.320 95 HG22 THR 13 HG22 THR 13 -17.058 -0.433 0.377 96 HG23 THR 13 HG23 THR 13 -15.985 -1.306 -0.718 97 HA PRO 14 HA PRO 14 -12.104 4.410 -1.817 98 HB2 PRO 14 HB2 PRO 14 -14.381 5.877 -0.568 99 HB3 PRO 14 HB1 PRO 14 -13.364 6.333 -1.947 100 HG2 PRO 14 HG2 PRO 14 -15.839 5.481 -2.321 101 HG3 PRO 14 HG1 PRO 14 -14.528 5.024 -3.428 102 HD2 PRO 14 HD2 PRO 14 -15.880 3.398 -1.334 103 HD3 PRO 14 HD1 PRO 14 -15.220 2.904 -2.905 104 H GLU 15 HN GLU 15 -14.007 3.381 0.921 105 HA GLU 15 HA GLU 15 -12.731 4.821 2.965 106 HB2 GLU 15 HB2 GLU 15 -14.006 2.089 3.041 107 HB3 GLU 15 HB1 GLU 15 -13.619 3.064 4.446 108 HG2 GLU 15 HG2 GLU 15 -15.226 4.721 3.817 109 HG3 GLU 15 HG1 GLU 15 -15.517 3.914 2.276 110 H LYS 16 HN LYS 16 -12.123 1.557 1.678 111 HA LYS 16 HA LYS 16 -9.745 1.321 3.342 112 HB2 LYS 16 HB2 LYS 16 -11.421 -0.561 2.956 113 HB3 LYS 16 HB1 LYS 16 -10.771 -0.676 1.330 114 HG2 LYS 16 HG2 LYS 16 -8.554 -1.156 2.243 115 HG3 LYS 16 HG1 LYS 16 -9.213 -1.059 3.878 116 HD2 LYS 16 HD2 LYS 16 -10.764 -2.908 3.308 117 HD3 LYS 16 HD1 LYS 16 -9.975 -3.043 1.736 118 HE2 LYS 16 HE2 LYS 16 -9.089 -4.709 3.253 119 HE3 LYS 16 HE1 LYS 16 -7.845 -3.520 2.869 120 HZ1 LYS 16 HZ1 LYS 16 -9.497 -3.481 5.335 121 HZ2 LYS 16 HZ2 LYS 16 -8.194 -2.465 4.973 122 HZ3 LYS 16 HZ3 LYS 16 -7.931 -4.112 5.243 123 H LEU 17 HN LEU 17 -10.655 1.743 -0.004 124 HA LEU 17 HA LEU 17 -8.222 1.136 -1.223 125 HB2 LEU 17 HB2 LEU 17 -10.342 1.392 -2.421 126 HB3 LEU 17 HB1 LEU 17 -10.347 3.104 -2.059 127 HG LEU 17 HG LEU 17 -8.274 3.347 -3.427 128 HD11 LEU 17 HD11 LEU 17 -7.338 1.169 -3.382 129 HD12 LEU 17 HD12 LEU 17 -7.836 1.467 -5.046 130 HD13 LEU 17 HD13 LEU 17 -8.822 0.446 -3.999 131 HD21 LEU 17 HD21 LEU 17 -9.437 3.126 -5.582 132 HD22 LEU 17 HD22 LEU 17 -10.445 3.879 -4.346 133 HD23 LEU 17 HD23 LEU 17 -10.702 2.191 -4.783 134 H ALA 18 HN ALA 18 -9.460 4.233 0.012 135 HA ALA 18 HA ALA 18 -7.215 5.763 -0.782 136 HB1 ALA 18 HB1 ALA 18 -9.369 6.784 -0.232 137 HB2 ALA 18 HB2 ALA 18 -8.065 7.473 0.735 138 HB3 ALA 18 HB3 ALA 18 -9.171 6.301 1.453 139 H LYS 19 HN LYS 19 -7.923 3.844 2.071 140 HA LYS 19 HA LYS 19 -5.677 4.770 3.576 141 HB2 LYS 19 HB2 LYS 19 -7.702 3.729 4.594 142 HB3 LYS 19 HB1 LYS 19 -7.229 2.193 3.884 143 HG2 LYS 19 HG2 LYS 19 -5.288 2.065 5.244 144 HG3 LYS 19 HG1 LYS 19 -5.494 3.725 5.802 145 HD2 LYS 19 HD2 LYS 19 -6.207 2.171 7.521 146 HD3 LYS 19 HD1 LYS 19 -7.591 3.075 6.908 147 HE2 LYS 19 HE2 LYS 19 -8.193 1.169 5.486 148 HE3 LYS 19 HE1 LYS 19 -6.816 0.269 6.119 149 HZ1 LYS 19 HZ1 LYS 19 -9.107 1.258 7.726 150 HZ2 LYS 19 HZ2 LYS 19 -7.796 0.372 8.318 151 HZ3 LYS 19 HZ3 LYS 19 -8.873 -0.341 7.231 152 HN1 0A1 20 HN 0A1 20 -6.311 2.123 1.368 153 HA 0A1 20 HA 0A1 20 -3.828 0.815 1.524 154 HBC1 0A1 20 HB1 0A1 20 -5.854 1.115 -0.697 155 HBC2 0A1 20 HB2 0A1 20 -5.654 -0.245 0.395 156 HD1 0A1 20 HD1 0A1 20 -4.785 1.136 -2.774 157 HD2 0A1 20 HD2 0A1 20 -3.529 -1.653 0.178 158 HE1 0A1 20 HE1 0A1 20 -3.400 0.005 -4.449 159 HE2 0A1 20 HE2 0A1 20 -2.134 -2.802 -1.490 160 HMC1 0A1 20 HM1 0A1 20 -2.226 -2.776 -5.950 161 HMC2 0A1 20 HM2 0A1 20 -1.864 -1.055 -5.782 162 HMC3 0A1 20 HM3 0A1 20 -3.438 -1.671 -5.294 163 H GLN 21 HN GLN 21 -4.970 3.483 -0.501 164 HA GLN 21 HA GLN 21 -2.600 3.919 -1.951 165 HB2 GLN 21 HB2 GLN 21 -4.748 5.889 -1.146 166 HB3 GLN 21 HB1 GLN 21 -3.532 6.170 -2.380 167 HG2 GLN 21 HG2 GLN 21 -5.656 4.046 -2.440 168 HG3 GLN 21 HG1 GLN 21 -5.668 5.553 -3.355 169 HE21 GLN 21 HE21 GLN 21 -5.691 2.740 -4.228 170 HE22 GLN 21 HE22 GLN 21 -4.347 2.578 -5.302 171 H ALA 22 HN ALA 22 -3.749 5.209 1.127 172 HA ALA 22 HA ALA 22 -1.623 7.031 1.523 173 HB1 ALA 22 HB1 ALA 22 -3.759 7.177 2.727 174 HB2 ALA 22 HB2 ALA 22 -2.383 7.151 3.828 175 HB3 ALA 22 HB3 ALA 22 -3.358 5.699 3.602 176 H ASP 23 HN ASP 23 -2.090 3.652 2.388 177 HA ASP 23 HA ASP 23 0.262 3.417 3.964 178 HB2 ASP 23 HB2 ASP 23 -1.708 1.821 3.971 179 HB3 ASP 23 HB1 ASP 23 -1.087 1.179 2.452 180 H LEU 24 HN LEU 24 -0.472 2.986 0.555 181 HA LEU 24 HA LEU 24 1.990 1.936 -0.274 182 HB2 LEU 24 HB2 LEU 24 -0.021 3.656 -1.695 183 HB3 LEU 24 HB1 LEU 24 1.417 3.037 -2.484 184 HG LEU 24 HG LEU 24 -0.809 1.379 -1.299 185 HD11 LEU 24 HD11 LEU 24 -1.235 0.770 -3.626 186 HD12 LEU 24 HD12 LEU 24 0.027 1.885 -4.146 187 HD13 LEU 24 HD13 LEU 24 -1.427 2.502 -3.362 188 HD21 LEU 24 HD21 LEU 24 1.727 0.568 -2.717 189 HD22 LEU 24 HD22 LEU 24 0.384 -0.514 -2.350 190 HD23 LEU 24 HD23 LEU 24 1.301 0.229 -1.040 191 H ALA 25 HN ALA 25 0.988 5.193 0.481 192 HA ALA 25 HA ALA 25 3.121 6.583 -0.688 193 HB1 ALA 25 HB1 ALA 25 2.531 8.409 0.817 194 HB2 ALA 25 HB2 ALA 25 1.552 7.304 1.782 195 HB3 ALA 25 HB3 ALA 25 1.084 7.677 0.123 196 H LYS 26 HN LYS 26 2.829 4.824 2.272 197 HA LYS 26 HA LYS 26 5.442 5.659 3.232 198 HB2 LYS 26 HB2 LYS 26 3.470 3.680 4.388 199 HB3 LYS 26 HB1 LYS 26 4.904 4.299 5.191 200 HG2 LYS 26 HG2 LYS 26 3.974 6.530 5.209 201 HG3 LYS 26 HG1 LYS 26 2.560 5.968 4.316 202 HD2 LYS 26 HD2 LYS 26 1.969 4.499 6.183 203 HD3 LYS 26 HD1 LYS 26 3.388 5.058 7.071 204 HE2 LYS 26 HE2 LYS 26 1.081 6.776 6.169 205 HE3 LYS 26 HE1 LYS 26 1.356 6.202 7.813 206 HZ1 LYS 26 HZ1 LYS 26 3.160 7.997 6.284 207 HZ2 LYS 26 HZ2 LYS 26 3.429 7.442 7.857 208 HZ3 LYS 26 HZ3 LYS 26 2.129 8.469 7.536 209 HN1 0A1 27 HN 0A1 27 3.790 2.749 2.084 210 HA 0A1 27 HA 0A1 27 5.924 0.957 2.382 211 HBC1 0A1 27 HB1 0A1 27 3.554 0.938 0.512 212 HBC2 0A1 27 HB2 0A1 27 3.727 0.078 2.037 213 HD1 0A1 27 HD1 0A1 27 3.938 -0.216 -1.457 214 HD2 0A1 27 HD2 0A1 27 5.744 -1.620 2.125 215 HE1 0A1 27 HE1 0A1 27 4.845 -2.135 -2.680 216 HE2 0A1 27 HE2 0A1 27 6.648 -3.564 0.916 217 HMC1 0A1 27 HM1 0A1 27 5.422 -5.463 -2.874 218 HMC2 0A1 27 HM2 0A1 27 5.899 -3.949 -3.650 219 HMC3 0A1 27 HM3 0A1 27 4.493 -3.988 -2.592 220 H GLN 28 HN GLN 28 4.824 2.640 -0.573 221 HA GLN 28 HA GLN 28 6.813 1.551 -2.235 222 HB2 GLN 28 HB2 GLN 28 5.274 4.131 -2.560 223 HB3 GLN 28 HB1 GLN 28 6.185 3.324 -3.828 224 HG2 GLN 28 HG2 GLN 28 4.696 1.432 -3.759 225 HG3 GLN 28 HG1 GLN 28 3.838 2.120 -2.382 226 HE21 GLN 28 HE21 GLN 28 2.797 1.351 -4.969 227 HE22 GLN 28 HE22 GLN 28 2.084 2.770 -5.652 228 H LYS 29 HN LYS 29 6.818 4.256 -0.077 229 HA LYS 29 HA LYS 29 9.004 5.690 -1.064 230 HB2 LYS 29 HB2 LYS 29 7.380 6.458 0.667 231 HB3 LYS 29 HB1 LYS 29 8.122 5.348 1.809 232 HG2 LYS 29 HG2 LYS 29 10.250 6.547 1.531 233 HG3 LYS 29 HG1 LYS 29 9.429 7.698 0.478 234 HD2 LYS 29 HD2 LYS 29 8.765 7.152 3.372 235 HD3 LYS 29 HD1 LYS 29 9.618 8.568 2.758 236 HE2 LYS 29 HE2 LYS 29 7.630 9.174 1.444 237 HE3 LYS 29 HE1 LYS 29 6.783 7.774 2.097 238 HZ1 LYS 29 HZ1 LYS 29 7.816 10.065 3.677 239 HZ2 LYS 29 HZ2 LYS 29 7.021 8.717 4.311 240 HZ3 LYS 29 HZ3 LYS 29 6.195 9.780 3.290 241 H ASP 30 HN ASP 30 8.897 3.391 1.659 242 HA ASP 30 HA ASP 30 11.723 3.136 1.827 243 HB2 ASP 30 HB2 ASP 30 10.169 2.699 3.722 244 HB3 ASP 30 HB1 ASP 30 9.611 1.250 2.892 245 H LEU 31 HN LEU 31 9.210 1.376 0.147 246 HA LEU 31 HA LEU 31 10.650 -0.911 -0.565 247 HB2 LEU 31 HB2 LEU 31 8.173 -0.542 -0.755 248 HB3 LEU 31 HB1 LEU 31 8.472 0.473 -2.137 249 HG LEU 31 HG LEU 31 7.640 -1.885 -2.566 250 HD11 LEU 31 HD11 LEU 31 8.526 -0.476 -4.309 251 HD12 LEU 31 HD12 LEU 31 9.005 -2.154 -4.555 252 HD13 LEU 31 HD13 LEU 31 10.166 -0.988 -3.918 253 HD21 LEU 31 HD21 LEU 31 10.510 -2.639 -2.063 254 HD22 LEU 31 HD22 LEU 31 9.183 -3.691 -2.549 255 HD23 LEU 31 HD23 LEU 31 9.187 -2.968 -0.943 256 H ALA 32 HN ALA 32 10.292 2.221 -2.184 257 HA ALA 32 HA ALA 32 11.827 1.644 -4.464 258 HB1 ALA 32 HB1 ALA 32 10.391 3.615 -4.288 259 HB2 ALA 32 HB2 ALA 32 12.042 4.063 -4.716 260 HB3 ALA 32 HB3 ALA 32 11.465 4.293 -3.065 261 H ASP 33 HN ASP 33 12.704 2.897 -1.287 262 HA ASP 33 HA ASP 33 15.431 3.376 -1.811 263 HB2 ASP 33 HB2 ASP 33 14.380 4.357 0.122 264 HB3 ASP 33 HB1 ASP 33 13.965 2.771 0.763 265 HN1 0A1 34 HN 0A1 34 13.724 0.556 -0.522 266 HA 0A1 34 HA 0A1 34 15.963 -1.080 -0.075 267 HBC1 0A1 34 HB1 0A1 34 13.161 -1.886 -0.843 268 HBC2 0A1 34 HB2 0A1 34 13.721 -1.601 0.797 269 HD1 0A1 34 HD1 0A1 34 15.679 -3.097 1.624 270 HD2 0A1 34 HD2 0A1 34 13.280 -4.017 -1.767 271 HE1 0A1 34 HE1 0A1 34 16.370 -5.438 1.783 272 HE2 0A1 34 HE2 0A1 34 13.968 -6.365 -1.625 273 HMC1 0A1 34 HM1 0A1 34 14.688 -9.218 -0.005 274 HMC2 0A1 34 HM2 0A1 34 15.073 -8.393 -1.518 275 HMC3 0A1 34 HM3 0A1 34 13.744 -7.821 -0.519 276 HN1 NH2 35 HN1 NH2 35 13.918 -0.816 -2.664 277 HN2 NH2 35 HN2 NH2 35 14.705 -1.463 -4.063 Start of MODEL 13 1 H1 ACE 0 HA1 ACE 0 13.290 -7.616 4.218 2 H2 ACE 0 HA2 ACE 0 14.323 -6.244 4.612 3 H3 ACE 0 HA3 ACE 0 14.541 -7.059 3.065 4 HA PRO 1 HA PRO 1 11.068 -4.835 1.239 5 HB2 PRO 1 HB2 PRO 1 9.041 -6.935 1.708 6 HB3 PRO 1 HB1 PRO 1 9.581 -6.223 0.180 7 HG2 PRO 1 HG2 PRO 1 10.244 -8.707 0.847 8 HG3 PRO 1 HG1 PRO 1 11.372 -7.642 -0.017 9 HD2 PRO 1 HD2 PRO 1 11.338 -8.397 2.875 10 HD3 PRO 1 HD1 PRO 1 12.718 -8.191 1.775 11 HA PRO 2 HA PRO 2 8.903 -3.102 4.704 12 HB2 PRO 2 HB2 PRO 2 7.250 -1.483 3.003 13 HB3 PRO 2 HB1 PRO 2 8.719 -1.005 3.865 14 HG2 PRO 2 HG2 PRO 2 8.493 -1.161 1.137 15 HG3 PRO 2 HG1 PRO 2 10.015 -1.220 2.042 16 HD2 PRO 2 HD2 PRO 2 8.453 -3.449 0.837 17 HD3 PRO 2 HD1 PRO 2 10.209 -3.240 0.979 18 H THR 3 HN THR 3 6.585 -2.487 5.345 19 HA THR 3 HA THR 3 4.987 -4.804 5.220 20 HB THR 3 HB THR 3 3.250 -3.245 6.303 21 HG1 THR 3 HG1 THR 3 3.769 -1.199 6.128 22 HG21 THR 3 HG21 THR 3 4.455 -3.254 8.443 23 HG22 THR 3 HG22 THR 3 5.958 -3.600 7.588 24 HG23 THR 3 HG23 THR 3 4.648 -4.782 7.583 25 H LYS 4 HN LYS 4 4.220 -5.382 3.245 26 HA LYS 4 HA LYS 4 3.157 -3.420 1.441 27 HB2 LYS 4 HB2 LYS 4 2.623 -5.385 0.007 28 HB3 LYS 4 HB1 LYS 4 4.318 -5.165 0.400 29 HG2 LYS 4 HG2 LYS 4 4.080 -6.901 2.151 30 HG3 LYS 4 HG1 LYS 4 2.428 -7.177 1.584 31 HD2 LYS 4 HD2 LYS 4 3.338 -7.584 -0.676 32 HD3 LYS 4 HD1 LYS 4 4.969 -7.468 -0.009 33 HE2 LYS 4 HE2 LYS 4 2.883 -9.466 0.867 34 HE3 LYS 4 HE1 LYS 4 4.193 -9.807 -0.261 35 HZ1 LYS 4 HZ1 LYS 4 5.772 -9.217 1.507 36 HZ2 LYS 4 HZ2 LYS 4 4.797 -10.532 1.933 37 HZ3 LYS 4 HZ3 LYS 4 4.483 -9.004 2.582 38 HA PRO 5 HA PRO 5 -0.865 -3.577 3.225 39 HB2 PRO 5 HB2 PRO 5 -1.875 -2.033 0.995 40 HB3 PRO 5 HB1 PRO 5 -1.549 -1.496 2.649 41 HG2 PRO 5 HG2 PRO 5 -0.131 -0.667 0.488 42 HG3 PRO 5 HG1 PRO 5 0.515 -0.728 2.140 43 HD2 PRO 5 HD2 PRO 5 0.923 -2.640 -0.117 44 HD3 PRO 5 HD1 PRO 5 2.075 -2.065 1.106 45 H THR 6 HN THR 6 -2.971 -4.357 2.838 46 HA THR 6 HA THR 6 -3.118 -6.582 1.100 47 HB THR 6 HB THR 6 -4.385 -6.570 3.170 48 HG1 THR 6 HG1 THR 6 -5.423 -7.879 1.792 49 HG21 THR 6 HG21 THR 6 -4.887 -4.181 3.312 50 HG22 THR 6 HG22 THR 6 -6.355 -5.145 3.475 51 HG23 THR 6 HG23 THR 6 -5.999 -4.329 1.953 52 H LYS 7 HN LYS 7 -4.177 -6.868 -0.810 53 HA LYS 7 HA LYS 7 -4.450 -4.514 -2.434 54 HB2 LYS 7 HB2 LYS 7 -4.967 -7.408 -3.130 55 HB3 LYS 7 HB1 LYS 7 -4.755 -6.081 -4.267 56 HG2 LYS 7 HG2 LYS 7 -2.664 -7.120 -2.363 57 HG3 LYS 7 HG1 LYS 7 -2.741 -7.440 -4.098 58 HD2 LYS 7 HD2 LYS 7 -2.477 -5.068 -4.557 59 HD3 LYS 7 HD1 LYS 7 -2.450 -4.719 -2.833 60 HE2 LYS 7 HE2 LYS 7 -0.465 -6.542 -4.162 61 HE3 LYS 7 HE1 LYS 7 -0.204 -4.808 -3.993 62 HZ1 LYS 7 HZ1 LYS 7 -0.624 -6.727 -1.765 63 HZ2 LYS 7 HZ2 LYS 7 -0.394 -5.060 -1.590 64 HZ3 LYS 7 HZ3 LYS 7 0.850 -6.027 -2.206 65 HA PRO 8 HA PRO 8 -8.861 -4.362 -1.775 66 HB2 PRO 8 HB2 PRO 8 -9.112 -2.137 -3.515 67 HB3 PRO 8 HB1 PRO 8 -8.991 -2.105 -1.750 68 HG2 PRO 8 HG2 PRO 8 -7.102 -1.125 -3.541 69 HG3 PRO 8 HG1 PRO 8 -6.860 -1.423 -1.811 70 HD2 PRO 8 HD2 PRO 8 -6.017 -3.053 -4.138 71 HD3 PRO 8 HD1 PRO 8 -5.278 -2.889 -2.532 72 H GLY 9 HN GLY 9 -9.429 -6.238 -2.899 73 HA2 GLY 9 HA2 GLY 9 -9.909 -5.971 -5.776 74 HA3 GLY 9 HA1 GLY 9 -9.979 -7.464 -4.858 75 H ASP 10 HN ASP 10 -11.703 -7.548 -3.203 76 HA ASP 10 HA ASP 10 -14.192 -6.426 -4.237 77 HB2 ASP 10 HB2 ASP 10 -14.243 -8.799 -3.709 78 HB3 ASP 10 HB1 ASP 10 -13.665 -8.482 -2.077 79 H ASN 11 HN ASN 11 -11.886 -5.974 -1.809 80 HA ASN 11 HA ASN 11 -13.640 -4.391 -0.102 81 HB2 ASN 11 HB2 ASN 11 -10.751 -5.237 0.164 82 HB3 ASN 11 HB1 ASN 11 -11.552 -4.160 1.305 83 HD21 ASN 11 HD21 ASN 11 -13.098 -4.977 2.691 84 HD22 ASN 11 HD22 ASN 11 -13.311 -6.675 2.939 85 H ALA 12 HN ALA 12 -12.803 -3.685 -2.870 86 HA ALA 12 HA ALA 12 -10.905 -1.560 -2.697 87 HB1 ALA 12 HB1 ALA 12 -11.155 -2.905 -4.705 88 HB2 ALA 12 HB2 ALA 12 -11.436 -1.197 -5.044 89 HB3 ALA 12 HB3 ALA 12 -12.801 -2.305 -4.906 90 H THR 13 HN THR 13 -13.452 -1.421 -1.105 91 HA THR 13 HA THR 13 -15.078 0.671 -2.022 92 HB THR 13 HB THR 13 -15.484 1.054 0.477 93 HG1 THR 13 HG1 THR 13 -14.516 -0.303 1.894 94 HG21 THR 13 HG21 THR 13 -15.894 -1.702 -0.679 95 HG22 THR 13 HG22 THR 13 -16.960 -0.311 -0.879 96 HG23 THR 13 HG23 THR 13 -16.749 -1.038 0.712 97 HA PRO 14 HA PRO 14 -12.677 4.363 -1.881 98 HB2 PRO 14 HB2 PRO 14 -14.868 5.449 -0.159 99 HB3 PRO 14 HB1 PRO 14 -14.153 6.123 -1.635 100 HG2 PRO 14 HG2 PRO 14 -16.534 4.976 -1.693 101 HG3 PRO 14 HG1 PRO 14 -15.378 4.773 -3.025 102 HD2 PRO 14 HD2 PRO 14 -16.178 2.837 -0.922 103 HD3 PRO 14 HD1 PRO 14 -15.678 2.551 -2.597 104 H GLU 15 HN GLU 15 -14.134 3.256 1.143 105 HA GLU 15 HA GLU 15 -12.518 4.749 2.901 106 HB2 GLU 15 HB2 GLU 15 -14.096 2.221 3.210 107 HB3 GLU 15 HB1 GLU 15 -13.166 2.892 4.539 108 HG2 GLU 15 HG2 GLU 15 -15.371 4.293 3.051 109 HG3 GLU 15 HG1 GLU 15 -15.500 3.558 4.647 110 H LYS 16 HN LYS 16 -12.234 1.359 1.844 111 HA LYS 16 HA LYS 16 -9.787 0.972 3.284 112 HB2 LYS 16 HB2 LYS 16 -11.484 -0.824 2.743 113 HB3 LYS 16 HB1 LYS 16 -10.928 -0.752 1.079 114 HG2 LYS 16 HG2 LYS 16 -9.860 -2.597 2.145 115 HG3 LYS 16 HG1 LYS 16 -8.646 -1.342 1.882 116 HD2 LYS 16 HD2 LYS 16 -8.837 -0.639 4.199 117 HD3 LYS 16 HD1 LYS 16 -10.114 -1.824 4.474 118 HE2 LYS 16 HE2 LYS 16 -8.495 -3.618 3.902 119 HE3 LYS 16 HE1 LYS 16 -7.236 -2.389 3.780 120 HZ1 LYS 16 HZ1 LYS 16 -7.650 -1.816 6.104 121 HZ2 LYS 16 HZ2 LYS 16 -7.185 -3.434 5.935 122 HZ3 LYS 16 HZ3 LYS 16 -8.807 -3.045 6.211 123 H LEU 17 HN LEU 17 -10.714 1.719 0.005 124 HA LEU 17 HA LEU 17 -8.258 1.326 -1.264 125 HB2 LEU 17 HB2 LEU 17 -10.414 1.628 -2.409 126 HB3 LEU 17 HB1 LEU 17 -10.455 3.297 -1.886 127 HG LEU 17 HG LEU 17 -8.436 3.746 -3.261 128 HD11 LEU 17 HD11 LEU 17 -7.913 2.030 -5.027 129 HD12 LEU 17 HD12 LEU 17 -8.821 0.868 -4.057 130 HD13 LEU 17 HD13 LEU 17 -7.374 1.630 -3.399 131 HD21 LEU 17 HD21 LEU 17 -10.784 2.543 -4.715 132 HD22 LEU 17 HD22 LEU 17 -9.598 3.647 -5.410 133 HD23 LEU 17 HD23 LEU 17 -10.663 4.197 -4.117 134 H ALA 18 HN ALA 18 -9.599 4.156 0.395 135 HA ALA 18 HA ALA 18 -7.486 5.932 -0.231 136 HB1 ALA 18 HB1 ALA 18 -8.337 7.303 1.604 137 HB2 ALA 18 HB2 ALA 18 -9.339 5.958 2.152 138 HB3 ALA 18 HB3 ALA 18 -9.653 6.713 0.590 139 H LYS 19 HN LYS 19 -8.042 3.717 2.473 140 HA LYS 19 HA LYS 19 -5.743 4.424 3.948 141 HB2 LYS 19 HB2 LYS 19 -7.567 3.139 4.943 142 HB3 LYS 19 HB1 LYS 19 -7.252 1.803 3.847 143 HG2 LYS 19 HG2 LYS 19 -6.361 1.340 6.050 144 HG3 LYS 19 HG1 LYS 19 -5.058 1.478 4.869 145 HD2 LYS 19 HD2 LYS 19 -4.655 3.790 5.609 146 HD3 LYS 19 HD1 LYS 19 -5.933 3.615 6.813 147 HE2 LYS 19 HE2 LYS 19 -3.780 3.286 7.858 148 HE3 LYS 19 HE1 LYS 19 -4.670 1.766 7.842 149 HZ1 LYS 19 HZ1 LYS 19 -2.369 1.435 7.223 150 HZ2 LYS 19 HZ2 LYS 19 -2.515 2.533 5.947 151 HZ3 LYS 19 HZ3 LYS 19 -3.379 1.078 5.917 152 HN1 0A1 20 HN 0A1 20 -6.332 2.091 1.380 153 HA 0A1 20 HA 0A1 20 -3.817 0.842 1.372 154 HBC1 0A1 20 HB1 0A1 20 -5.724 1.342 -0.932 155 HBC2 0A1 20 HB2 0A1 20 -5.757 -0.045 0.149 156 HD1 0A1 20 HD1 0A1 20 -4.661 1.100 -2.978 157 HD2 0A1 20 HD2 0A1 20 -3.499 -1.402 0.250 158 HE1 0A1 20 HE1 0A1 20 -3.137 -0.107 -4.475 159 HE2 0A1 20 HE2 0A1 20 -1.969 -2.624 -1.231 160 HMC1 0A1 20 HM1 0A1 20 -1.879 -3.121 -5.565 161 HMC2 0A1 20 HM2 0A1 20 -1.590 -1.384 -5.695 162 HMC3 0A1 20 HM3 0A1 20 -3.141 -1.972 -5.107 163 H GLN 21 HN GLN 21 -5.043 3.647 -0.417 164 HA GLN 21 HA GLN 21 -2.728 4.199 -1.905 165 HB2 GLN 21 HB2 GLN 21 -4.880 6.063 -0.893 166 HB3 GLN 21 HB1 GLN 21 -3.663 6.511 -2.074 167 HG2 GLN 21 HG2 GLN 21 -5.805 4.427 -2.380 168 HG3 GLN 21 HG1 GLN 21 -5.727 5.992 -3.184 169 HE21 GLN 21 HE21 GLN 21 -5.902 3.347 -4.346 170 HE22 GLN 21 HE22 GLN 21 -4.519 3.163 -5.366 171 H ALA 22 HN ALA 22 -3.800 5.377 1.248 172 HA ALA 22 HA ALA 22 -1.640 7.176 1.612 173 HB1 ALA 22 HB1 ALA 22 -3.766 7.423 2.787 174 HB2 ALA 22 HB2 ALA 22 -2.414 7.343 3.917 175 HB3 ALA 22 HB3 ALA 22 -3.450 5.935 3.679 176 H ASP 23 HN ASP 23 -2.030 3.779 2.221 177 HA ASP 23 HA ASP 23 0.231 3.619 4.010 178 HB2 ASP 23 HB2 ASP 23 -1.881 2.088 3.982 179 HB3 ASP 23 HB1 ASP 23 -1.039 1.237 2.691 180 H LEU 24 HN LEU 24 -0.447 3.237 0.631 181 HA LEU 24 HA LEU 24 1.907 1.939 -0.184 182 HB2 LEU 24 HB2 LEU 24 0.130 3.915 -1.590 183 HB3 LEU 24 HB1 LEU 24 1.498 3.146 -2.370 184 HG LEU 24 HG LEU 24 -0.900 1.710 -1.231 185 HD11 LEU 24 HD11 LEU 24 -0.073 2.255 -4.074 186 HD12 LEU 24 HD12 LEU 24 -1.428 2.997 -3.226 187 HD13 LEU 24 HD13 LEU 24 -1.442 1.267 -3.569 188 HD21 LEU 24 HD21 LEU 24 0.053 -0.252 -2.380 189 HD22 LEU 24 HD22 LEU 24 1.092 0.337 -1.083 190 HD23 LEU 24 HD23 LEU 24 1.493 0.693 -2.764 191 H ALA 25 HN ALA 25 1.253 5.219 0.745 192 HA ALA 25 HA ALA 25 3.528 6.476 -0.312 193 HB1 ALA 25 HB1 ALA 25 1.648 7.741 0.554 194 HB2 ALA 25 HB2 ALA 25 3.121 8.195 1.413 195 HB3 ALA 25 HB3 ALA 25 1.949 7.117 2.175 196 H LYS 26 HN LYS 26 3.049 4.417 2.389 197 HA LYS 26 HA LYS 26 5.652 4.926 3.567 198 HB2 LYS 26 HB2 LYS 26 3.562 2.825 4.187 199 HB3 LYS 26 HB1 LYS 26 4.980 3.179 5.159 200 HG2 LYS 26 HG2 LYS 26 4.106 5.141 5.971 201 HG3 LYS 26 HG1 LYS 26 3.032 5.356 4.588 202 HD2 LYS 26 HD2 LYS 26 1.826 4.748 6.654 203 HD3 LYS 26 HD1 LYS 26 1.606 3.573 5.361 204 HE2 LYS 26 HE2 LYS 26 3.393 2.190 6.405 205 HE3 LYS 26 HE1 LYS 26 3.426 3.329 7.750 206 HZ1 LYS 26 HZ1 LYS 26 1.029 1.797 6.891 207 HZ2 LYS 26 HZ2 LYS 26 1.152 2.802 8.251 208 HZ3 LYS 26 HZ3 LYS 26 2.039 1.364 8.179 209 HN1 0A1 27 HN 0A1 27 3.916 2.234 2.064 210 HA 0A1 27 HA 0A1 27 6.011 0.386 2.083 211 HBC1 0A1 27 HB1 0A1 27 3.577 0.579 0.304 212 HBC2 0A1 27 HB2 0A1 27 3.728 -0.335 1.799 213 HD1 0A1 27 HD1 0A1 27 3.762 -0.593 -1.680 214 HD2 0A1 27 HD2 0A1 27 5.737 -2.096 1.770 215 HE1 0A1 27 HE1 0A1 27 4.476 -2.550 -2.955 216 HE2 0A1 27 HE2 0A1 27 6.459 -4.070 0.504 217 HMC1 0A1 27 HM1 0A1 27 5.691 -3.645 -3.842 218 HMC2 0A1 27 HM2 0A1 27 4.326 -4.622 -3.301 219 HMC3 0A1 27 HM3 0A1 27 5.790 -5.411 -3.879 220 H GLN 28 HN GLN 28 4.817 2.343 -0.661 221 HA GLN 28 HA GLN 28 6.624 1.249 -2.520 222 HB2 GLN 28 HB2 GLN 28 5.114 3.862 -2.576 223 HB3 GLN 28 HB1 GLN 28 5.979 3.187 -3.949 224 HG2 GLN 28 HG2 GLN 28 4.510 1.283 -4.002 225 HG3 GLN 28 HG1 GLN 28 3.707 1.817 -2.526 226 HE21 GLN 28 HE21 GLN 28 2.626 1.317 -5.206 227 HE22 GLN 28 HE22 GLN 28 1.850 2.788 -5.677 228 H LYS 29 HN LYS 29 6.977 3.807 -0.214 229 HA LYS 29 HA LYS 29 9.103 5.203 -1.383 230 HB2 LYS 29 HB2 LYS 29 7.736 6.006 0.529 231 HB3 LYS 29 HB1 LYS 29 8.503 4.799 1.553 232 HG2 LYS 29 HG2 LYS 29 10.667 5.840 1.150 233 HG3 LYS 29 HG1 LYS 29 9.887 7.055 0.141 234 HD2 LYS 29 HD2 LYS 29 8.548 7.774 2.076 235 HD3 LYS 29 HD1 LYS 29 9.387 6.590 3.079 236 HE2 LYS 29 HE2 LYS 29 10.347 8.808 3.374 237 HE3 LYS 29 HE1 LYS 29 11.512 7.715 2.629 238 HZ1 LYS 29 HZ1 LYS 29 10.989 8.681 0.478 239 HZ2 LYS 29 HZ2 LYS 29 11.513 9.873 1.555 240 HZ3 LYS 29 HZ3 LYS 29 9.867 9.728 1.192 241 H ASP 30 HN ASP 30 9.271 2.909 1.354 242 HA ASP 30 HA ASP 30 12.075 2.553 1.111 243 HB2 ASP 30 HB2 ASP 30 10.876 2.163 3.229 244 HB3 ASP 30 HB1 ASP 30 10.052 0.784 2.509 245 H LEU 31 HN LEU 31 9.314 0.934 -0.270 246 HA LEU 31 HA LEU 31 10.532 -1.440 -1.099 247 HB2 LEU 31 HB2 LEU 31 8.077 -0.922 -1.066 248 HB3 LEU 31 HB1 LEU 31 8.310 0.075 -2.475 249 HG LEU 31 HG LEU 31 7.306 -2.228 -2.818 250 HD11 LEU 31 HD11 LEU 31 8.115 -0.891 -4.648 251 HD12 LEU 31 HD12 LEU 31 8.499 -2.591 -4.911 252 HD13 LEU 31 HD13 LEU 31 9.757 -1.474 -4.381 253 HD21 LEU 31 HD21 LEU 31 8.717 -4.128 -2.902 254 HD22 LEU 31 HD22 LEU 31 8.937 -3.388 -1.316 255 HD23 LEU 31 HD23 LEU 31 10.154 -3.163 -2.576 256 H ALA 32 HN ALA 32 10.149 1.666 -2.782 257 HA ALA 32 HA ALA 32 11.474 0.882 -5.155 258 HB1 ALA 32 HB1 ALA 32 9.989 2.821 -5.055 259 HB2 ALA 32 HB2 ALA 32 11.582 3.258 -5.673 260 HB3 ALA 32 HB3 ALA 32 11.141 3.650 -4.011 261 H ASP 33 HN ASP 33 12.600 2.224 -2.116 262 HA ASP 33 HA ASP 33 15.256 2.755 -3.022 263 HB2 ASP 33 HB2 ASP 33 14.351 3.932 -1.087 264 HB3 ASP 33 HB1 ASP 33 14.167 2.411 -0.220 265 HN1 0A1 34 HN 0A1 34 13.674 0.089 -1.378 266 HA 0A1 34 HA 0A1 34 15.932 -1.468 -0.806 267 HBC1 0A1 34 HB1 0A1 34 13.107 -2.346 -1.395 268 HBC2 0A1 34 HB2 0A1 34 13.708 -1.840 0.175 269 HD1 0A1 34 HD1 0A1 34 12.893 -4.607 -1.728 270 HD2 0A1 34 HD2 0A1 34 15.918 -3.212 0.913 271 HE1 0A1 34 HE1 0A1 34 13.503 -6.929 -1.215 272 HE2 0A1 34 HE2 0A1 34 16.540 -5.524 1.437 273 HMC1 0A1 34 HM1 0A1 34 17.176 -8.735 0.565 274 HMC2 0A1 34 HM2 0A1 34 16.756 -7.758 1.975 275 HMC3 0A1 34 HM3 0A1 34 17.323 -6.977 0.503 276 HN1 NH2 35 HN1 NH2 35 14.286 -1.424 -3.020 277 HN2 NH2 35 HN2 NH2 35 14.234 -1.871 -4.689 Start of MODEL 14 1 H1 ACE 0 HA1 ACE 0 12.526 -9.658 2.656 2 H2 ACE 0 HA2 ACE 0 12.675 -9.846 0.910 3 H3 ACE 0 HA3 ACE 0 11.152 -10.268 1.686 4 HA PRO 1 HA PRO 1 10.306 -6.015 0.221 5 HB2 PRO 1 HB2 PRO 1 7.562 -7.064 0.566 6 HB3 PRO 1 HB1 PRO 1 8.290 -6.275 -0.842 7 HG2 PRO 1 HG2 PRO 1 7.722 -8.878 -0.828 8 HG3 PRO 1 HG1 PRO 1 9.138 -8.226 -1.678 9 HD2 PRO 1 HD2 PRO 1 9.004 -9.666 0.930 10 HD3 PRO 1 HD1 PRO 1 10.231 -9.754 -0.350 11 HA PRO 2 HA PRO 2 9.091 -4.419 4.251 12 HB2 PRO 2 HB2 PRO 2 7.412 -2.414 2.915 13 HB3 PRO 2 HB1 PRO 2 8.883 -2.178 3.874 14 HG2 PRO 2 HG2 PRO 2 8.822 -1.773 1.225 15 HG3 PRO 2 HG1 PRO 2 10.263 -2.359 2.076 16 HD2 PRO 2 HD2 PRO 2 8.294 -3.886 0.435 17 HD3 PRO 2 HD1 PRO 2 10.058 -4.060 0.538 18 H THR 3 HN THR 3 6.981 -3.719 5.400 19 HA THR 3 HA THR 3 5.037 -5.699 5.230 20 HB THR 3 HB THR 3 3.583 -3.971 6.468 21 HG1 THR 3 HG1 THR 3 4.862 -2.164 5.634 22 HG21 THR 3 HG21 THR 3 4.822 -5.731 7.616 23 HG22 THR 3 HG22 THR 3 4.885 -4.226 8.534 24 HG23 THR 3 HG23 THR 3 6.279 -4.739 7.584 25 H LYS 4 HN LYS 4 3.902 -6.099 3.426 26 HA LYS 4 HA LYS 4 3.240 -3.904 1.667 27 HB2 LYS 4 HB2 LYS 4 2.504 -5.697 0.106 28 HB3 LYS 4 HB1 LYS 4 4.197 -5.760 0.564 29 HG2 LYS 4 HG2 LYS 4 3.523 -7.486 2.281 30 HG3 LYS 4 HG1 LYS 4 1.961 -7.541 1.459 31 HD2 LYS 4 HD2 LYS 4 3.065 -8.119 -0.628 32 HD3 LYS 4 HD1 LYS 4 4.636 -8.010 0.167 33 HE2 LYS 4 HE2 LYS 4 3.995 -9.843 1.658 34 HE3 LYS 4 HE1 LYS 4 2.432 -9.953 0.851 35 HZ1 LYS 4 HZ1 LYS 4 3.594 -10.501 -1.206 36 HZ2 LYS 4 HZ2 LYS 4 3.940 -11.618 0.014 37 HZ3 LYS 4 HZ3 LYS 4 5.082 -10.442 -0.399 38 HA PRO 5 HA PRO 5 -0.906 -3.737 3.123 39 HB2 PRO 5 HB2 PRO 5 -1.853 -2.018 1.214 40 HB3 PRO 5 HB1 PRO 5 -0.876 -1.504 2.596 41 HG2 PRO 5 HG2 PRO 5 -0.141 -1.705 -0.225 42 HG3 PRO 5 HG1 PRO 5 0.599 -0.758 1.075 43 HD2 PRO 5 HD2 PRO 5 1.545 -3.183 -0.029 44 HD3 PRO 5 HD1 PRO 5 2.191 -2.301 1.365 45 H THR 6 HN THR 6 -2.808 -4.780 2.717 46 HA THR 6 HA THR 6 -2.817 -6.784 0.745 47 HB THR 6 HB THR 6 -4.056 -7.044 2.836 48 HG1 THR 6 HG1 THR 6 -4.791 -8.347 1.196 49 HG21 THR 6 HG21 THR 6 -4.893 -4.776 3.128 50 HG22 THR 6 HG22 THR 6 -6.226 -5.927 3.155 51 HG23 THR 6 HG23 THR 6 -5.927 -4.959 1.712 52 H LYS 7 HN LYS 7 -3.834 -6.984 -1.172 53 HA LYS 7 HA LYS 7 -4.227 -4.574 -2.649 54 HB2 LYS 7 HB2 LYS 7 -4.798 -7.421 -3.487 55 HB3 LYS 7 HB1 LYS 7 -4.622 -6.037 -4.553 56 HG2 LYS 7 HG2 LYS 7 -2.464 -7.227 -2.825 57 HG3 LYS 7 HG1 LYS 7 -2.627 -7.420 -4.571 58 HD2 LYS 7 HD2 LYS 7 -2.360 -4.981 -4.833 59 HD3 LYS 7 HD1 LYS 7 -2.130 -4.835 -3.091 60 HE2 LYS 7 HE2 LYS 7 0.013 -4.841 -4.269 61 HE3 LYS 7 HE1 LYS 7 -0.147 -6.249 -3.221 62 HZ1 LYS 7 HZ1 LYS 7 0.766 -6.873 -5.349 63 HZ2 LYS 7 HZ2 LYS 7 -0.552 -6.204 -6.163 64 HZ3 LYS 7 HZ3 LYS 7 -0.768 -7.558 -5.174 65 HA PRO 8 HA PRO 8 -8.565 -4.257 -1.801 66 HB2 PRO 8 HB2 PRO 8 -9.097 -2.162 -3.425 67 HB3 PRO 8 HB1 PRO 8 -8.218 -1.975 -1.895 68 HG2 PRO 8 HG2 PRO 8 -7.173 -2.062 -4.670 69 HG3 PRO 8 HG1 PRO 8 -6.657 -1.064 -3.299 70 HD2 PRO 8 HD2 PRO 8 -5.345 -3.323 -4.125 71 HD3 PRO 8 HD1 PRO 8 -5.281 -2.681 -2.474 72 H GLY 9 HN GLY 9 -9.182 -6.243 -2.744 73 HA2 GLY 9 HA2 GLY 9 -9.909 -6.173 -5.579 74 HA3 GLY 9 HA1 GLY 9 -9.878 -7.602 -4.562 75 H ASP 10 HN ASP 10 -11.464 -7.599 -2.774 76 HA ASP 10 HA ASP 10 -14.052 -6.674 -3.741 77 HB2 ASP 10 HB2 ASP 10 -13.941 -9.003 -3.056 78 HB3 ASP 10 HB1 ASP 10 -13.320 -8.537 -1.475 79 H ASN 11 HN ASN 11 -11.699 -5.988 -1.386 80 HA ASN 11 HA ASN 11 -13.511 -4.406 0.267 81 HB2 ASN 11 HB2 ASN 11 -10.565 -5.019 0.596 82 HB3 ASN 11 HB1 ASN 11 -11.540 -4.107 1.738 83 HD21 ASN 11 HD21 ASN 11 -13.881 -5.832 1.360 84 HD22 ASN 11 HD22 ASN 11 -13.515 -7.298 2.197 85 H ALA 12 HN ALA 12 -12.720 -3.737 -2.516 86 HA ALA 12 HA ALA 12 -10.828 -1.596 -2.418 87 HB1 ALA 12 HB1 ALA 12 -11.113 -3.029 -4.384 88 HB2 ALA 12 HB2 ALA 12 -11.339 -1.322 -4.771 89 HB3 ALA 12 HB3 ALA 12 -12.739 -2.381 -4.603 90 H THR 13 HN THR 13 -13.368 -1.383 -0.808 91 HA THR 13 HA THR 13 -15.012 0.636 -1.893 92 HB THR 13 HB THR 13 -15.570 1.073 0.566 93 HG1 THR 13 HG1 THR 13 -14.795 -0.584 1.993 94 HG21 THR 13 HG21 THR 13 -16.806 -1.032 0.797 95 HG22 THR 13 HG22 THR 13 -15.842 -1.737 -0.501 96 HG23 THR 13 HG23 THR 13 -16.925 -0.386 -0.839 97 HA PRO 14 HA PRO 14 -12.614 4.343 -1.703 98 HB2 PRO 14 HB2 PRO 14 -14.944 5.522 -0.252 99 HB3 PRO 14 HB1 PRO 14 -14.111 6.103 -1.707 100 HG2 PRO 14 HG2 PRO 14 -16.486 4.955 -1.881 101 HG3 PRO 14 HG1 PRO 14 -15.229 4.661 -3.100 102 HD2 PRO 14 HD2 PRO 14 -16.189 2.884 -0.918 103 HD3 PRO 14 HD1 PRO 14 -15.608 2.471 -2.543 104 H GLU 15 HN GLU 15 -14.306 3.282 1.186 105 HA GLU 15 HA GLU 15 -12.975 4.851 3.081 106 HB2 GLU 15 HB2 GLU 15 -14.141 2.092 3.393 107 HB3 GLU 15 HB1 GLU 15 -13.706 3.163 4.707 108 HG2 GLU 15 HG2 GLU 15 -15.991 3.428 4.545 109 HG3 GLU 15 HG1 GLU 15 -15.368 4.806 3.646 110 H LYS 16 HN LYS 16 -12.234 1.635 1.791 111 HA LYS 16 HA LYS 16 -9.861 1.476 3.470 112 HB2 LYS 16 HB2 LYS 16 -11.439 -0.480 3.034 113 HB3 LYS 16 HB1 LYS 16 -10.743 -0.546 1.424 114 HG2 LYS 16 HG2 LYS 16 -8.535 -0.917 2.368 115 HG3 LYS 16 HG1 LYS 16 -9.202 -0.808 3.996 116 HD2 LYS 16 HD2 LYS 16 -10.667 -2.751 3.441 117 HD3 LYS 16 HD1 LYS 16 -9.795 -2.903 1.915 118 HE2 LYS 16 HE2 LYS 16 -8.921 -4.438 3.612 119 HE3 LYS 16 HE1 LYS 16 -7.711 -3.251 3.122 120 HZ1 LYS 16 HZ1 LYS 16 -8.087 -2.016 5.107 121 HZ2 LYS 16 HZ2 LYS 16 -7.838 -3.628 5.552 122 HZ3 LYS 16 HZ3 LYS 16 -9.401 -2.988 5.545 123 H LEU 17 HN LEU 17 -10.746 1.907 0.113 124 HA LEU 17 HA LEU 17 -8.293 1.335 -1.069 125 HB2 LEU 17 HB2 LEU 17 -10.409 1.591 -2.290 126 HB3 LEU 17 HB1 LEU 17 -10.399 3.307 -1.946 127 HG LEU 17 HG LEU 17 -8.324 3.530 -3.297 128 HD11 LEU 17 HD11 LEU 17 -7.850 1.621 -4.872 129 HD12 LEU 17 HD12 LEU 17 -8.814 0.608 -3.798 130 HD13 LEU 17 HD13 LEU 17 -7.346 1.382 -3.203 131 HD21 LEU 17 HD21 LEU 17 -9.436 3.263 -5.459 132 HD22 LEU 17 HD22 LEU 17 -10.501 3.997 -4.259 133 HD23 LEU 17 HD23 LEU 17 -10.692 2.297 -4.687 134 H ALA 18 HN ALA 18 -9.521 4.356 0.300 135 HA ALA 18 HA ALA 18 -7.331 5.968 -0.471 136 HB1 ALA 18 HB1 ALA 18 -9.167 6.308 1.896 137 HB2 ALA 18 HB2 ALA 18 -9.487 6.887 0.262 138 HB3 ALA 18 HB3 ALA 18 -8.139 7.552 1.187 139 H LYS 19 HN LYS 19 -7.950 3.948 2.352 140 HA LYS 19 HA LYS 19 -5.641 4.672 3.813 141 HB2 LYS 19 HB2 LYS 19 -7.489 3.485 4.872 142 HB3 LYS 19 HB1 LYS 19 -7.237 2.101 3.820 143 HG2 LYS 19 HG2 LYS 19 -6.337 1.638 6.002 144 HG3 LYS 19 HG1 LYS 19 -5.019 1.760 4.836 145 HD2 LYS 19 HD2 LYS 19 -4.640 4.092 5.575 146 HD3 LYS 19 HD1 LYS 19 -5.892 3.880 6.799 147 HE2 LYS 19 HE2 LYS 19 -3.735 3.563 7.817 148 HE3 LYS 19 HE1 LYS 19 -4.577 2.016 7.759 149 HZ1 LYS 19 HZ1 LYS 19 -2.470 2.915 5.865 150 HZ2 LYS 19 HZ2 LYS 19 -3.278 1.429 5.803 151 HZ3 LYS 19 HZ3 LYS 19 -2.266 1.785 7.108 152 HN1 0A1 20 HN 0A1 20 -6.302 2.162 1.427 153 HA 0A1 20 HA 0A1 20 -3.795 0.905 1.432 154 HBC1 0A1 20 HB1 0A1 20 -5.875 1.241 -0.736 155 HBC2 0A1 20 HB2 0A1 20 -5.676 -0.131 0.344 156 HD1 0A1 20 HD1 0A1 20 -5.037 1.082 -2.878 157 HD2 0A1 20 HD2 0A1 20 -3.334 -1.346 0.163 158 HE1 0A1 20 HE1 0A1 20 -3.646 -0.032 -4.562 159 HE2 0A1 20 HE2 0A1 20 -1.930 -2.477 -1.509 160 HMC1 0A1 20 HM1 0A1 20 -2.392 -2.973 -5.831 161 HMC2 0A1 20 HM2 0A1 20 -2.222 -1.223 -5.987 162 HMC3 0A1 20 HM3 0A1 20 -3.644 -1.896 -5.199 163 H GLN 21 HN GLN 21 -5.043 3.589 -0.527 164 HA GLN 21 HA GLN 21 -2.732 4.014 -2.065 165 HB2 GLN 21 HB2 GLN 21 -4.905 5.925 -1.209 166 HB3 GLN 21 HB1 GLN 21 -3.672 6.313 -2.396 167 HG2 GLN 21 HG2 GLN 21 -5.731 4.137 -2.611 168 HG3 GLN 21 HG1 GLN 21 -5.742 5.675 -3.470 169 HE21 GLN 21 HE21 GLN 21 -5.733 2.951 -4.499 170 HE22 GLN 21 HE22 GLN 21 -4.342 2.825 -5.518 171 H ALA 22 HN ALA 22 -3.815 5.500 0.963 172 HA ALA 22 HA ALA 22 -1.624 7.254 1.239 173 HB1 ALA 22 HB1 ALA 22 -2.346 7.512 3.549 174 HB2 ALA 22 HB2 ALA 22 -3.381 6.092 3.396 175 HB3 ALA 22 HB3 ALA 22 -3.726 7.542 2.453 176 H ASP 23 HN ASP 23 -2.118 3.914 2.185 177 HA ASP 23 HA ASP 23 0.228 3.744 3.810 178 HB2 ASP 23 HB2 ASP 23 -1.810 2.227 3.951 179 HB3 ASP 23 HB1 ASP 23 -1.213 1.438 2.496 180 H LEU 24 HN LEU 24 -0.511 3.279 0.428 181 HA LEU 24 HA LEU 24 1.868 1.991 -0.339 182 HB2 LEU 24 HB2 LEU 24 0.000 3.791 -1.855 183 HB3 LEU 24 HB1 LEU 24 1.410 3.053 -2.593 184 HG LEU 24 HG LEU 24 -0.888 1.538 -1.355 185 HD11 LEU 24 HD11 LEU 24 -1.443 0.948 -3.652 186 HD12 LEU 24 HD12 LEU 24 -0.138 1.977 -4.237 187 HD13 LEU 24 HD13 LEU 24 -1.519 2.693 -3.409 188 HD21 LEU 24 HD21 LEU 24 1.550 0.615 -2.876 189 HD22 LEU 24 HD22 LEU 24 0.184 -0.409 -2.434 190 HD23 LEU 24 HD23 LEU 24 1.191 0.307 -1.176 191 H ALA 25 HN ALA 25 1.109 5.349 0.289 192 HA ALA 25 HA ALA 25 3.427 6.502 -0.803 193 HB1 ALA 25 HB1 ALA 25 1.832 7.424 1.584 194 HB2 ALA 25 HB2 ALA 25 1.490 7.823 -0.098 195 HB3 ALA 25 HB3 ALA 25 2.973 8.400 0.659 196 H LYS 26 HN LYS 26 2.831 4.732 2.071 197 HA LYS 26 HA LYS 26 5.402 5.331 3.274 198 HB2 LYS 26 HB2 LYS 26 3.323 3.288 4.078 199 HB3 LYS 26 HB1 LYS 26 4.657 3.871 5.060 200 HG2 LYS 26 HG2 LYS 26 3.667 6.054 5.208 201 HG3 LYS 26 HG1 LYS 26 2.388 5.588 4.085 202 HD2 LYS 26 HD2 LYS 26 1.574 3.933 5.677 203 HD3 LYS 26 HD1 LYS 26 2.877 4.346 6.792 204 HE2 LYS 26 HE2 LYS 26 0.651 6.163 5.877 205 HE3 LYS 26 HE1 LYS 26 0.812 5.423 7.467 206 HZ1 LYS 26 HZ1 LYS 26 1.559 7.670 7.583 207 HZ2 LYS 26 HZ2 LYS 26 2.601 7.462 6.270 208 HZ3 LYS 26 HZ3 LYS 26 2.914 6.668 7.730 209 HN1 0A1 27 HN 0A1 27 3.682 2.619 1.818 210 HA 0A1 27 HA 0A1 27 5.672 0.675 2.109 211 HBC1 0A1 27 HB1 0A1 27 3.493 0.888 0.023 212 HBC2 0A1 27 HB2 0A1 27 3.348 0.119 1.601 213 HD1 0A1 27 HD1 0A1 27 4.863 -1.867 2.082 214 HD2 0A1 27 HD2 0A1 27 4.208 -0.360 -1.835 215 HE1 0A1 27 HE1 0A1 27 5.650 -3.998 1.143 216 HE2 0A1 27 HE2 0A1 27 4.982 -2.480 -2.788 217 HMC1 0A1 27 HM1 0A1 27 6.263 -3.775 -3.231 218 HMC2 0A1 27 HM2 0A1 27 4.675 -4.535 -3.109 219 HMC3 0A1 27 HM3 0A1 27 6.116 -5.539 -3.192 220 H GLN 28 HN GLN 28 4.858 2.644 -0.749 221 HA GLN 28 HA GLN 28 6.828 1.502 -2.408 222 HB2 GLN 28 HB2 GLN 28 5.436 4.178 -2.615 223 HB3 GLN 28 HB1 GLN 28 6.372 3.425 -3.900 224 HG2 GLN 28 HG2 GLN 28 4.817 1.628 -4.083 225 HG3 GLN 28 HG1 GLN 28 3.960 2.152 -2.635 226 HE21 GLN 28 HE21 GLN 28 2.947 1.712 -5.313 227 HE22 GLN 28 HE22 GLN 28 2.245 3.209 -5.819 228 H LYS 29 HN LYS 29 6.914 4.226 -0.196 229 HA LYS 29 HA LYS 29 9.368 5.311 -1.035 230 HB2 LYS 29 HB2 LYS 29 7.867 6.585 0.352 231 HB3 LYS 29 HB1 LYS 29 7.929 5.369 1.618 232 HG2 LYS 29 HG2 LYS 29 9.261 7.282 2.211 233 HG3 LYS 29 HG1 LYS 29 10.281 5.865 1.977 234 HD2 LYS 29 HD2 LYS 29 10.840 6.663 -0.282 235 HD3 LYS 29 HD1 LYS 29 9.852 8.099 -0.006 236 HE2 LYS 29 HE2 LYS 29 11.303 8.745 1.849 237 HE3 LYS 29 HE1 LYS 29 12.283 7.302 1.593 238 HZ1 LYS 29 HZ1 LYS 29 13.269 9.276 0.590 239 HZ2 LYS 29 HZ2 LYS 29 11.903 9.484 -0.384 240 HZ3 LYS 29 HZ3 LYS 29 12.881 8.121 -0.581 241 H ASP 30 HN ASP 30 8.572 3.120 1.660 242 HA ASP 30 HA ASP 30 11.255 2.612 2.401 243 HB2 ASP 30 HB2 ASP 30 9.153 2.187 3.779 244 HB3 ASP 30 HB1 ASP 30 8.941 0.720 2.829 245 H LEU 31 HN LEU 31 9.103 1.201 0.068 246 HA LEU 31 HA LEU 31 10.480 -1.162 -0.527 247 HB2 LEU 31 HB2 LEU 31 8.171 -0.565 -1.263 248 HB3 LEU 31 HB1 LEU 31 8.866 0.575 -2.395 249 HG LEU 31 HG LEU 31 10.069 -1.412 -3.437 250 HD11 LEU 31 HD11 LEU 31 8.100 -2.854 -1.681 251 HD12 LEU 31 HD12 LEU 31 9.855 -3.038 -1.708 252 HD13 LEU 31 HD13 LEU 31 8.890 -3.581 -3.079 253 HD21 LEU 31 HD21 LEU 31 8.102 -2.050 -4.736 254 HD22 LEU 31 HD22 LEU 31 8.171 -0.307 -4.479 255 HD23 LEU 31 HD23 LEU 31 7.060 -1.296 -3.530 256 H ALA 32 HN ALA 32 10.916 2.145 -1.613 257 HA ALA 32 HA ALA 32 12.720 1.638 -3.721 258 HB1 ALA 32 HB1 ALA 32 12.502 4.096 -1.986 259 HB2 ALA 32 HB2 ALA 32 11.563 3.778 -3.443 260 HB3 ALA 32 HB3 ALA 32 13.310 3.995 -3.550 261 H ASP 33 HN ASP 33 13.137 1.896 -0.260 262 HA ASP 33 HA ASP 33 15.990 2.075 -0.314 263 HB2 ASP 33 HB2 ASP 33 14.680 2.823 1.635 264 HB3 ASP 33 HB1 ASP 33 14.150 1.167 1.915 265 HN1 0A1 34 HN 0A1 34 13.673 -0.483 -0.486 266 HA 0A1 34 HA 0A1 34 15.497 -2.585 0.190 267 HBC1 0A1 34 HB1 0A1 34 12.785 -2.680 -1.123 268 HBC2 0A1 34 HB2 0A1 34 13.119 -2.893 0.590 269 HD1 0A1 34 HD1 0A1 34 12.344 -4.612 -2.302 270 HD2 0A1 34 HD2 0A1 34 15.010 -4.796 1.007 271 HE1 0A1 34 HE1 0A1 34 12.625 -7.024 -2.671 272 HE2 0A1 34 HE2 0A1 34 15.296 -7.207 0.657 273 HMC1 0A1 34 HM1 0A1 34 12.830 -10.208 -1.376 274 HMC2 0A1 34 HM2 0A1 34 13.120 -9.314 -2.871 275 HMC3 0A1 34 HM3 0A1 34 12.138 -8.601 -1.598 276 HN1 NH2 35 HN1 NH2 35 16.700 -2.687 -0.987 277 HN2 NH2 35 HN2 NH2 35 17.534 -3.022 -2.462 Start of MODEL 15 1 H1 ACE 0 HA1 ACE 0 13.578 -7.875 3.669 2 H2 ACE 0 HA2 ACE 0 14.911 -7.085 2.830 3 H3 ACE 0 HA3 ACE 0 13.811 -8.110 1.910 4 HA PRO 1 HA PRO 1 11.572 -4.491 0.831 5 HB2 PRO 1 HB2 PRO 1 9.124 -5.690 0.380 6 HB3 PRO 1 HB1 PRO 1 10.449 -5.635 -0.790 7 HG2 PRO 1 HG2 PRO 1 9.586 -7.847 0.977 8 HG3 PRO 1 HG1 PRO 1 10.253 -7.902 -0.665 9 HD2 PRO 1 HD2 PRO 1 11.712 -8.506 1.541 10 HD3 PRO 1 HD1 PRO 1 12.420 -7.816 0.067 11 HA PRO 2 HA PRO 2 9.462 -3.106 4.437 12 HB2 PRO 2 HB2 PRO 2 7.800 -1.239 3.331 13 HB3 PRO 2 HB1 PRO 2 9.543 -0.989 3.539 14 HG2 PRO 2 HG2 PRO 2 8.031 -1.769 1.100 15 HG3 PRO 2 HG1 PRO 2 9.397 -0.651 1.274 16 HD2 PRO 2 HD2 PRO 2 9.692 -3.170 0.352 17 HD3 PRO 2 HD1 PRO 2 10.953 -2.333 1.274 18 H THR 3 HN THR 3 7.196 -2.616 5.248 19 HA THR 3 HA THR 3 5.597 -4.909 5.001 20 HB THR 3 HB THR 3 3.889 -3.427 6.249 21 HG1 THR 3 HG1 THR 3 6.194 -1.757 6.448 22 HG21 THR 3 HG21 THR 3 6.624 -3.900 7.429 23 HG22 THR 3 HG22 THR 3 5.311 -5.076 7.356 24 HG23 THR 3 HG23 THR 3 5.141 -3.625 8.345 25 H LYS 4 HN LYS 4 4.514 -5.423 3.193 26 HA LYS 4 HA LYS 4 3.351 -3.307 1.572 27 HB2 LYS 4 HB2 LYS 4 2.985 -5.049 -0.094 28 HB3 LYS 4 HB1 LYS 4 4.662 -4.956 0.408 29 HG2 LYS 4 HG2 LYS 4 4.332 -6.913 1.836 30 HG3 LYS 4 HG1 LYS 4 2.651 -7.010 1.293 31 HD2 LYS 4 HD2 LYS 4 3.525 -7.101 -1.043 32 HD3 LYS 4 HD1 LYS 4 5.141 -7.289 -0.365 33 HE2 LYS 4 HE2 LYS 4 4.402 -9.319 0.802 34 HE3 LYS 4 HE1 LYS 4 2.807 -9.145 0.075 35 HZ1 LYS 4 HZ1 LYS 4 5.342 -9.531 -1.418 36 HZ2 LYS 4 HZ2 LYS 4 3.803 -9.392 -2.105 37 HZ3 LYS 4 HZ3 LYS 4 4.179 -10.725 -1.137 38 HA PRO 5 HA PRO 5 -0.641 -4.093 3.224 39 HB2 PRO 5 HB2 PRO 5 -2.075 -2.621 1.397 40 HB3 PRO 5 HB1 PRO 5 -1.147 -1.924 2.733 41 HG2 PRO 5 HG2 PRO 5 -0.618 -1.802 -0.103 42 HG3 PRO 5 HG1 PRO 5 0.150 -0.911 1.219 43 HD2 PRO 5 HD2 PRO 5 1.134 -3.210 -0.225 44 HD3 PRO 5 HD1 PRO 5 1.970 -2.198 0.964 45 H THR 6 HN THR 6 -2.952 -4.610 2.409 46 HA THR 6 HA THR 6 -2.748 -6.876 0.580 47 HB THR 6 HB THR 6 -3.866 -7.249 2.743 48 HG1 THR 6 HG1 THR 6 -4.557 -8.412 0.832 49 HG21 THR 6 HG21 THR 6 -4.806 -5.024 3.099 50 HG22 THR 6 HG22 THR 6 -6.066 -6.254 3.194 51 HG23 THR 6 HG23 THR 6 -5.910 -5.262 1.745 52 H LYS 7 HN LYS 7 -4.180 -7.122 -1.214 53 HA LYS 7 HA LYS 7 -4.663 -4.602 -2.539 54 HB2 LYS 7 HB2 LYS 7 -5.118 -7.420 -3.528 55 HB3 LYS 7 HB1 LYS 7 -5.199 -5.964 -4.508 56 HG2 LYS 7 HG2 LYS 7 -2.779 -7.194 -3.221 57 HG3 LYS 7 HG1 LYS 7 -3.103 -6.958 -4.939 58 HD2 LYS 7 HD2 LYS 7 -3.067 -4.497 -4.532 59 HD3 LYS 7 HD1 LYS 7 -2.549 -4.831 -2.879 60 HE2 LYS 7 HE2 LYS 7 -0.604 -6.086 -3.838 61 HE3 LYS 7 HE1 LYS 7 -1.088 -5.499 -5.428 62 HZ1 LYS 7 HZ1 LYS 7 0.454 -3.944 -4.782 63 HZ2 LYS 7 HZ2 LYS 7 0.017 -4.000 -3.154 64 HZ3 LYS 7 HZ3 LYS 7 -0.979 -3.195 -4.265 65 HA PRO 8 HA PRO 8 -8.983 -4.507 -1.414 66 HB2 PRO 8 HB2 PRO 8 -9.296 -2.411 -3.409 67 HB3 PRO 8 HB1 PRO 8 -9.388 -2.291 -1.644 68 HG2 PRO 8 HG2 PRO 8 -7.393 -1.193 -3.090 69 HG3 PRO 8 HG1 PRO 8 -7.195 -1.761 -1.421 70 HD2 PRO 8 HD2 PRO 8 -6.380 -3.080 -3.972 71 HD3 PRO 8 HD1 PRO 8 -5.538 -3.010 -2.409 72 H GLY 9 HN GLY 9 -9.939 -6.317 -2.213 73 HA2 GLY 9 HA2 GLY 9 -10.501 -6.483 -5.078 74 HA3 GLY 9 HA1 GLY 9 -10.757 -7.758 -3.900 75 H ASP 10 HN ASP 10 -12.436 -7.305 -2.266 76 HA ASP 10 HA ASP 10 -14.784 -6.098 -3.524 77 HB2 ASP 10 HB2 ASP 10 -15.068 -8.362 -2.654 78 HB3 ASP 10 HB1 ASP 10 -14.519 -7.844 -1.064 79 H ASN 11 HN ASN 11 -12.440 -5.522 -1.175 80 HA ASN 11 HA ASN 11 -14.010 -3.525 0.261 81 HB2 ASN 11 HB2 ASN 11 -11.169 -4.498 0.658 82 HB3 ASN 11 HB1 ASN 11 -11.972 -3.305 1.673 83 HD21 ASN 11 HD21 ASN 11 -13.593 -3.967 3.082 84 HD22 ASN 11 HD22 ASN 11 -13.825 -5.630 3.497 85 H ALA 12 HN ALA 12 -13.155 -3.349 -2.587 86 HA ALA 12 HA ALA 12 -11.010 -1.449 -2.718 87 HB1 ALA 12 HB1 ALA 12 -12.905 -2.394 -4.857 88 HB2 ALA 12 HB2 ALA 12 -11.345 -3.116 -4.462 89 HB3 ALA 12 HB3 ALA 12 -11.419 -1.478 -5.118 90 H THR 13 HN THR 13 -13.781 -0.896 -1.437 91 HA THR 13 HA THR 13 -14.848 1.335 -2.819 92 HB THR 13 HB THR 13 -15.851 1.894 -0.562 93 HG1 THR 13 HG1 THR 13 -15.598 0.270 1.054 94 HG21 THR 13 HG21 THR 13 -16.237 -0.913 -1.601 95 HG22 THR 13 HG22 THR 13 -17.057 0.536 -2.182 96 HG23 THR 13 HG23 THR 13 -17.353 -0.048 -0.546 97 HA PRO 14 HA PRO 14 -12.039 4.651 -2.085 98 HB2 PRO 14 HB2 PRO 14 -14.334 6.122 -0.868 99 HB3 PRO 14 HB1 PRO 14 -13.237 6.617 -2.172 100 HG2 PRO 14 HG2 PRO 14 -15.712 5.853 -2.705 101 HG3 PRO 14 HG1 PRO 14 -14.361 5.424 -3.774 102 HD2 PRO 14 HD2 PRO 14 -15.858 3.719 -1.854 103 HD3 PRO 14 HD1 PRO 14 -15.109 3.294 -3.405 104 H GLU 15 HN GLU 15 -14.030 3.490 0.522 105 HA GLU 15 HA GLU 15 -12.887 4.895 2.663 106 HB2 GLU 15 HB2 GLU 15 -14.172 2.177 2.545 107 HB3 GLU 15 HB1 GLU 15 -13.743 2.993 4.037 108 HG2 GLU 15 HG2 GLU 15 -15.256 4.817 3.488 109 HG3 GLU 15 HG1 GLU 15 -15.675 4.015 1.974 110 H LYS 16 HN LYS 16 -12.246 1.507 1.692 111 HA LYS 16 HA LYS 16 -9.870 1.492 3.340 112 HB2 LYS 16 HB2 LYS 16 -11.425 -0.480 3.077 113 HB3 LYS 16 HB1 LYS 16 -10.786 -0.674 1.455 114 HG2 LYS 16 HG2 LYS 16 -8.549 -1.002 2.343 115 HG3 LYS 16 HG1 LYS 16 -9.152 -0.766 3.983 116 HD2 LYS 16 HD2 LYS 16 -10.577 -2.746 3.733 117 HD3 LYS 16 HD1 LYS 16 -9.949 -2.982 2.099 118 HE2 LYS 16 HE2 LYS 16 -7.702 -3.277 2.990 119 HE3 LYS 16 HE1 LYS 16 -8.301 -2.998 4.625 120 HZ1 LYS 16 HZ1 LYS 16 -9.671 -4.978 4.415 121 HZ2 LYS 16 HZ2 LYS 16 -8.041 -5.347 4.181 122 HZ3 LYS 16 HZ3 LYS 16 -9.081 -5.248 2.855 123 H LEU 17 HN LEU 17 -10.702 1.825 -0.003 124 HA LEU 17 HA LEU 17 -8.249 1.222 -1.181 125 HB2 LEU 17 HB2 LEU 17 -10.335 1.555 -2.425 126 HB3 LEU 17 HB1 LEU 17 -10.304 3.259 -2.027 127 HG LEU 17 HG LEU 17 -8.205 3.488 -3.343 128 HD11 LEU 17 HD11 LEU 17 -7.742 1.621 -4.969 129 HD12 LEU 17 HD12 LEU 17 -8.762 0.594 -3.960 130 HD13 LEU 17 HD13 LEU 17 -7.287 1.302 -3.300 131 HD21 LEU 17 HD21 LEU 17 -10.562 2.336 -4.822 132 HD22 LEU 17 HD22 LEU 17 -9.299 3.355 -5.513 133 HD23 LEU 17 HD23 LEU 17 -10.392 4.008 -4.293 134 H ALA 18 HN ALA 18 -9.433 4.264 0.210 135 HA ALA 18 HA ALA 18 -7.133 5.794 -0.448 136 HB1 ALA 18 HB1 ALA 18 -9.118 6.217 1.788 137 HB2 ALA 18 HB2 ALA 18 -9.270 6.835 0.143 138 HB3 ALA 18 HB3 ALA 18 -7.966 7.408 1.185 139 H LYS 19 HN LYS 19 -8.010 3.788 2.318 140 HA LYS 19 HA LYS 19 -5.795 4.424 3.952 141 HB2 LYS 19 HB2 LYS 19 -7.825 3.218 4.738 142 HB3 LYS 19 HB1 LYS 19 -7.330 1.819 3.798 143 HG2 LYS 19 HG2 LYS 19 -5.279 1.667 5.157 144 HG3 LYS 19 HG1 LYS 19 -5.856 3.019 6.133 145 HD2 LYS 19 HD2 LYS 19 -7.872 1.695 6.697 146 HD3 LYS 19 HD1 LYS 19 -7.188 0.332 5.809 147 HE2 LYS 19 HE2 LYS 19 -5.951 1.676 8.211 148 HE3 LYS 19 HE1 LYS 19 -6.802 0.133 8.220 149 HZ1 LYS 19 HZ1 LYS 19 -4.400 -0.151 8.164 150 HZ2 LYS 19 HZ2 LYS 19 -4.310 0.705 6.710 151 HZ3 LYS 19 HZ3 LYS 19 -5.116 -0.778 6.767 152 HN1 0A1 20 HN 0A1 20 -6.355 1.998 1.477 153 HA 0A1 20 HA 0A1 20 -3.894 0.662 1.575 154 HBC1 0A1 20 HB1 0A1 20 -5.872 1.134 -0.663 155 HBC2 0A1 20 HB2 0A1 20 -5.759 -0.273 0.382 156 HD1 0A1 20 HD1 0A1 20 -5.025 0.958 -2.791 157 HD2 0A1 20 HD2 0A1 20 -3.414 -1.536 0.249 158 HE1 0A1 20 HE1 0A1 20 -3.654 -0.177 -4.468 159 HE2 0A1 20 HE2 0A1 20 -2.024 -2.686 -1.422 160 HMC1 0A1 20 HM1 0A1 20 -2.132 -0.670 -5.399 161 HMC2 0A1 20 HM2 0A1 20 -3.277 -2.003 -5.564 162 HMC3 0A1 20 HM3 0A1 20 -1.594 -2.237 -6.014 163 H GLN 21 HN GLN 21 -4.951 3.481 -0.297 164 HA GLN 21 HA GLN 21 -2.548 3.916 -1.693 165 HB2 GLN 21 HB2 GLN 21 -4.680 5.867 -0.814 166 HB3 GLN 21 HB1 GLN 21 -3.390 6.255 -1.940 167 HG2 GLN 21 HG2 GLN 21 -5.525 4.178 -2.332 168 HG3 GLN 21 HG1 GLN 21 -5.457 5.760 -3.104 169 HE21 GLN 21 HE21 GLN 21 -5.491 3.073 -4.266 170 HE22 GLN 21 HE22 GLN 21 -4.081 2.970 -5.258 171 H ALA 22 HN ALA 22 -3.726 5.159 1.396 172 HA ALA 22 HA ALA 22 -1.525 6.794 2.000 173 HB1 ALA 22 HB1 ALA 22 -2.308 6.689 4.316 174 HB2 ALA 22 HB2 ALA 22 -3.374 5.348 3.895 175 HB3 ALA 22 HB3 ALA 22 -3.644 6.944 3.196 176 H ASP 23 HN ASP 23 -2.111 3.360 2.537 177 HA ASP 23 HA ASP 23 0.194 2.908 4.137 178 HB2 ASP 23 HB2 ASP 23 -1.839 1.379 3.895 179 HB3 ASP 23 HB1 ASP 23 -1.128 0.847 2.374 180 H LEU 24 HN LEU 24 -0.478 2.787 0.693 181 HA LEU 24 HA LEU 24 1.999 1.780 -0.167 182 HB2 LEU 24 HB2 LEU 24 0.026 3.594 -1.536 183 HB3 LEU 24 HB1 LEU 24 1.438 2.926 -2.331 184 HG LEU 24 HG LEU 24 -0.854 1.336 -1.178 185 HD11 LEU 24 HD11 LEU 24 -1.351 0.808 -3.501 186 HD12 LEU 24 HD12 LEU 24 -0.028 1.848 -4.028 187 HD13 LEU 24 HD13 LEU 24 -1.430 2.547 -3.218 188 HD21 LEU 24 HD21 LEU 24 1.625 0.453 -2.651 189 HD22 LEU 24 HD22 LEU 24 0.246 -0.579 -2.277 190 HD23 LEU 24 HD23 LEU 24 1.216 0.102 -0.972 191 H ALA 25 HN ALA 25 1.001 4.972 0.835 192 HA ALA 25 HA ALA 25 3.165 6.430 -0.203 193 HB1 ALA 25 HB1 ALA 25 1.604 6.969 2.318 194 HB2 ALA 25 HB2 ALA 25 1.150 7.495 0.697 195 HB3 ALA 25 HB3 ALA 25 2.612 8.129 1.453 196 H LYS 26 HN LYS 26 2.865 4.334 2.512 197 HA LYS 26 HA LYS 26 5.466 5.052 3.588 198 HB2 LYS 26 HB2 LYS 26 3.546 2.856 4.390 199 HB3 LYS 26 HB1 LYS 26 4.994 3.317 5.266 200 HG2 LYS 26 HG2 LYS 26 4.020 5.532 5.683 201 HG3 LYS 26 HG1 LYS 26 2.556 5.030 4.835 202 HD2 LYS 26 HD2 LYS 26 3.676 3.731 7.322 203 HD3 LYS 26 HD1 LYS 26 2.321 4.859 7.280 204 HE2 LYS 26 HE2 LYS 26 1.083 3.288 5.850 205 HE3 LYS 26 HE1 LYS 26 2.429 2.155 5.944 206 HZ1 LYS 26 HZ1 LYS 26 2.102 2.076 8.356 207 HZ2 LYS 26 HZ2 LYS 26 0.735 1.549 7.517 208 HZ3 LYS 26 HZ3 LYS 26 0.759 3.089 8.213 209 HN1 0A1 27 HN 0A1 27 3.859 2.238 2.153 210 HA 0A1 27 HA 0A1 27 6.080 0.532 2.144 211 HBC1 0A1 27 HB1 0A1 27 3.586 0.561 0.443 212 HBC2 0A1 27 HB2 0A1 27 3.886 -0.395 1.889 213 HD1 0A1 27 HD1 0A1 27 3.717 -0.545 -1.568 214 HD2 0A1 27 HD2 0A1 27 6.101 -1.933 1.667 215 HE1 0A1 27 HE1 0A1 27 4.556 -2.358 -2.975 216 HE2 0A1 27 HE2 0A1 27 6.951 -3.769 0.262 217 HMC1 0A1 27 HM1 0A1 27 5.788 -3.300 -3.998 218 HMC2 0A1 27 HM2 0A1 27 4.581 -4.424 -3.371 219 HMC3 0A1 27 HM3 0A1 27 6.058 -5.046 -4.098 220 H GLN 28 HN GLN 28 4.712 2.403 -0.583 221 HA GLN 28 HA GLN 28 6.636 1.480 -2.431 222 HB2 GLN 28 HB2 GLN 28 4.852 3.910 -2.535 223 HB3 GLN 28 HB1 GLN 28 5.809 3.319 -3.887 224 HG2 GLN 28 HG2 GLN 28 4.574 1.208 -3.831 225 HG3 GLN 28 HG1 GLN 28 3.606 1.819 -2.491 226 HE21 GLN 28 HE21 GLN 28 2.798 0.950 -5.153 227 HE22 GLN 28 HE22 GLN 28 1.961 2.290 -5.858 228 H LYS 29 HN LYS 29 6.700 4.049 -0.124 229 HA LYS 29 HA LYS 29 8.707 5.649 -1.255 230 HB2 LYS 29 HB2 LYS 29 7.236 6.267 0.665 231 HB3 LYS 29 HB1 LYS 29 8.134 5.138 1.669 232 HG2 LYS 29 HG2 LYS 29 10.175 6.433 1.245 233 HG3 LYS 29 HG1 LYS 29 9.216 7.592 0.324 234 HD2 LYS 29 HD2 LYS 29 7.857 8.033 2.323 235 HD3 LYS 29 HD1 LYS 29 8.848 6.899 3.237 236 HE2 LYS 29 HE2 LYS 29 9.571 9.156 3.689 237 HE3 LYS 29 HE1 LYS 29 10.821 8.300 2.789 238 HZ1 LYS 29 HZ1 LYS 29 8.868 10.221 1.639 239 HZ2 LYS 29 HZ2 LYS 29 10.058 9.393 0.772 240 HZ3 LYS 29 HZ3 LYS 29 10.504 10.528 1.939 241 H ASP 30 HN ASP 30 8.913 3.177 1.288 242 HA ASP 30 HA ASP 30 11.743 3.016 1.284 243 HB2 ASP 30 HB2 ASP 30 10.270 2.334 3.177 244 HB3 ASP 30 HB1 ASP 30 9.732 0.959 2.226 245 H LEU 31 HN LEU 31 9.196 1.292 -0.380 246 HA LEU 31 HA LEU 31 10.708 -0.847 -1.379 247 HB2 LEU 31 HB2 LEU 31 8.198 -0.645 -1.233 248 HB3 LEU 31 HB1 LEU 31 8.258 0.415 -2.612 249 HG LEU 31 HG LEU 31 7.545 -1.994 -2.998 250 HD11 LEU 31 HD11 LEU 31 9.797 -0.854 -4.625 251 HD12 LEU 31 HD12 LEU 31 8.078 -0.505 -4.805 252 HD13 LEU 31 HD13 LEU 31 8.688 -2.123 -5.148 253 HD21 LEU 31 HD21 LEU 31 10.502 -2.540 -2.889 254 HD22 LEU 31 HD22 LEU 31 9.202 -3.678 -3.231 255 HD23 LEU 31 HD23 LEU 31 9.365 -2.990 -1.617 256 H ALA 32 HN ALA 32 10.043 2.379 -2.683 257 HA ALA 32 HA ALA 32 11.215 1.980 -5.221 258 HB1 ALA 32 HB1 ALA 32 11.282 4.406 -5.387 259 HB2 ALA 32 HB2 ALA 32 10.978 4.549 -3.656 260 HB3 ALA 32 HB3 ALA 32 9.740 3.874 -4.717 261 H ASP 33 HN ASP 33 12.543 2.736 -2.094 262 HA ASP 33 HA ASP 33 15.166 3.387 -3.085 263 HB2 ASP 33 HB2 ASP 33 14.428 4.385 -1.005 264 HB3 ASP 33 HB1 ASP 33 14.138 2.798 -0.301 265 HN1 0A1 34 HN 0A1 34 13.543 0.588 -1.727 266 HA 0A1 34 HA 0A1 34 15.848 -1.062 -1.526 267 HBC1 0A1 34 HB1 0A1 34 12.919 -1.759 -1.657 268 HBC2 0A1 34 HB2 0A1 34 13.856 -1.492 -0.198 269 HD1 0A1 34 HD1 0A1 34 12.325 -3.958 -1.894 270 HD2 0A1 34 HD2 0A1 34 16.196 -3.058 -0.388 271 HE1 0A1 34 HE1 0A1 34 12.831 -6.353 -1.790 272 HE2 0A1 34 HE2 0A1 34 16.727 -5.451 -0.284 273 HMC1 0A1 34 HM1 0A1 34 13.655 -8.790 -1.381 274 HMC2 0A1 34 HM2 0A1 34 15.049 -8.831 -2.454 275 HMC3 0A1 34 HM3 0A1 34 13.887 -7.527 -2.600 276 HN1 NH2 35 HN1 NH2 35 16.599 -2.068 -2.843 277 HN2 NH2 35 HN2 NH2 35 15.273 -1.837 -3.923 Start of MODEL 16 1 H1 ACE 0 HA1 ACE 0 13.633 -8.345 2.081 2 H2 ACE 0 HA2 ACE 0 12.627 -8.534 3.514 3 H3 ACE 0 HA3 ACE 0 13.954 -7.375 3.550 4 HA PRO 1 HA PRO 1 10.462 -5.481 0.746 5 HB2 PRO 1 HB2 PRO 1 8.171 -7.183 1.443 6 HB3 PRO 1 HB1 PRO 1 8.714 -6.641 -0.153 7 HG2 PRO 1 HG2 PRO 1 8.933 -9.189 0.631 8 HG3 PRO 1 HG1 PRO 1 10.120 -8.415 -0.439 9 HD2 PRO 1 HD2 PRO 1 10.316 -9.004 2.481 10 HD3 PRO 1 HD1 PRO 1 11.561 -9.115 1.219 11 HA PRO 2 HA PRO 2 8.851 -3.459 4.390 12 HB2 PRO 2 HB2 PRO 2 6.974 -1.967 2.744 13 HB3 PRO 2 HB1 PRO 2 8.442 -1.386 3.544 14 HG2 PRO 2 HG2 PRO 2 8.188 -1.579 0.853 15 HG3 PRO 2 HG1 PRO 2 9.736 -1.695 1.711 16 HD2 PRO 2 HD2 PRO 2 8.043 -3.869 0.571 17 HD3 PRO 2 HD1 PRO 2 9.811 -3.714 0.617 18 H THR 3 HN THR 3 6.588 -2.823 5.280 19 HA THR 3 HA THR 3 4.973 -5.111 5.431 20 HB THR 3 HB THR 3 3.282 -3.475 6.448 21 HG1 THR 3 HG1 THR 3 4.125 -1.586 5.424 22 HG21 THR 3 HG21 THR 3 4.592 -3.244 8.506 23 HG22 THR 3 HG22 THR 3 6.061 -3.633 7.611 24 HG23 THR 3 HG23 THR 3 4.794 -4.845 7.796 25 H LYS 4 HN LYS 4 4.247 -5.840 3.489 26 HA LYS 4 HA LYS 4 3.201 -4.076 1.515 27 HB2 LYS 4 HB2 LYS 4 2.662 -6.190 0.287 28 HB3 LYS 4 HB1 LYS 4 4.350 -5.973 0.718 29 HG2 LYS 4 HG2 LYS 4 3.632 -7.397 2.820 30 HG3 LYS 4 HG1 LYS 4 2.374 -7.949 1.712 31 HD2 LYS 4 HD2 LYS 4 5.346 -8.019 1.206 32 HD3 LYS 4 HD1 LYS 4 4.337 -9.408 1.620 33 HE2 LYS 4 HE2 LYS 4 4.074 -7.700 -0.855 34 HE3 LYS 4 HE1 LYS 4 4.801 -9.303 -0.783 35 HZ1 LYS 4 HZ1 LYS 4 1.972 -8.675 -0.144 36 HZ2 LYS 4 HZ2 LYS 4 2.674 -10.212 -0.123 37 HZ3 LYS 4 HZ3 LYS 4 2.519 -9.373 -1.583 38 HA PRO 5 HA PRO 5 -0.904 -4.099 3.167 39 HB2 PRO 5 HB2 PRO 5 -1.826 -2.419 1.076 40 HB3 PRO 5 HB1 PRO 5 -1.283 -1.919 2.682 41 HG2 PRO 5 HG2 PRO 5 -0.016 -1.349 0.272 42 HG3 PRO 5 HG1 PRO 5 0.672 -1.164 1.893 43 HD2 PRO 5 HD2 PRO 5 1.110 -3.306 -0.101 44 HD3 PRO 5 HD1 PRO 5 2.191 -2.674 1.155 45 H THR 6 HN THR 6 -3.116 -4.539 2.427 46 HA THR 6 HA THR 6 -3.135 -6.760 0.609 47 HB THR 6 HB THR 6 -4.490 -6.910 2.603 48 HG1 THR 6 HG1 THR 6 -6.584 -7.300 1.541 49 HG21 THR 6 HG21 THR 6 -4.971 -4.550 2.960 50 HG22 THR 6 HG22 THR 6 -6.466 -5.485 2.940 51 HG23 THR 6 HG23 THR 6 -6.003 -4.530 1.531 52 H LYS 7 HN LYS 7 -3.958 -6.853 -1.399 53 HA LYS 7 HA LYS 7 -4.352 -4.415 -2.837 54 HB2 LYS 7 HB2 LYS 7 -4.797 -7.282 -3.704 55 HB3 LYS 7 HB1 LYS 7 -4.757 -5.887 -4.773 56 HG2 LYS 7 HG2 LYS 7 -2.464 -6.920 -3.116 57 HG3 LYS 7 HG1 LYS 7 -2.661 -7.093 -4.860 58 HD2 LYS 7 HD2 LYS 7 -2.648 -4.620 -5.044 59 HD3 LYS 7 HD1 LYS 7 -2.296 -4.532 -3.321 60 HE2 LYS 7 HE2 LYS 7 -0.577 -5.990 -5.317 61 HE3 LYS 7 HE1 LYS 7 -0.296 -4.327 -4.806 62 HZ1 LYS 7 HZ1 LYS 7 -0.014 -5.094 -2.546 63 HZ2 LYS 7 HZ2 LYS 7 1.059 -5.903 -3.569 64 HZ3 LYS 7 HZ3 LYS 7 -0.327 -6.692 -3.011 65 HA PRO 8 HA PRO 8 -8.664 -4.146 -1.929 66 HB2 PRO 8 HB2 PRO 8 -9.251 -2.041 -3.512 67 HB3 PRO 8 HB1 PRO 8 -8.337 -1.870 -2.002 68 HG2 PRO 8 HG2 PRO 8 -7.363 -1.908 -4.805 69 HG3 PRO 8 HG1 PRO 8 -6.815 -0.928 -3.432 70 HD2 PRO 8 HD2 PRO 8 -5.513 -3.163 -4.330 71 HD3 PRO 8 HD1 PRO 8 -5.415 -2.553 -2.666 72 H GLY 9 HN GLY 9 -9.080 -6.215 -3.006 73 HA2 GLY 9 HA2 GLY 9 -10.270 -5.914 -5.674 74 HA3 GLY 9 HA1 GLY 9 -9.901 -7.439 -4.888 75 H ASP 10 HN ASP 10 -11.150 -7.899 -2.914 76 HA ASP 10 HA ASP 10 -13.955 -7.230 -3.307 77 HB2 ASP 10 HB2 ASP 10 -14.451 -9.126 -1.992 78 HB3 ASP 10 HB1 ASP 10 -13.080 -9.614 -2.969 79 H ASN 11 HN ASN 11 -11.540 -5.787 -1.873 80 HA ASN 11 HA ASN 11 -13.124 -4.852 0.426 81 HB2 ASN 11 HB2 ASN 11 -11.045 -4.551 1.687 82 HB3 ASN 11 HB1 ASN 11 -11.233 -6.228 1.203 83 HD21 ASN 11 HD21 ASN 11 -9.787 -7.133 -0.218 84 HD22 ASN 11 HD22 ASN 11 -8.336 -6.333 -0.723 85 H ALA 12 HN ALA 12 -12.799 -3.934 -2.362 86 HA ALA 12 HA ALA 12 -10.946 -1.734 -2.380 87 HB1 ALA 12 HB1 ALA 12 -12.979 -2.599 -4.413 88 HB2 ALA 12 HB2 ALA 12 -11.294 -3.115 -4.349 89 HB3 ALA 12 HB3 ALA 12 -11.689 -1.426 -4.673 90 H THR 13 HN THR 13 -13.246 -1.565 -0.515 91 HA THR 13 HA THR 13 -15.052 0.409 -1.424 92 HB THR 13 HB THR 13 -15.205 0.955 1.094 93 HG1 THR 13 HG1 THR 13 -14.167 -0.441 2.467 94 HG21 THR 13 HG21 THR 13 -16.845 -0.426 -0.031 95 HG22 THR 13 HG22 THR 13 -16.471 -1.113 1.549 96 HG23 THR 13 HG23 THR 13 -15.786 -1.829 0.091 97 HA PRO 14 HA PRO 14 -12.601 4.072 -1.792 98 HB2 PRO 14 HB2 PRO 14 -14.807 5.356 -0.234 99 HB3 PRO 14 HB1 PRO 14 -14.083 5.845 -1.779 100 HG2 PRO 14 HG2 PRO 14 -16.460 4.694 -1.717 101 HG3 PRO 14 HG1 PRO 14 -15.290 4.318 -2.997 102 HD2 PRO 14 HD2 PRO 14 -16.102 2.683 -0.651 103 HD3 PRO 14 HD1 PRO 14 -15.615 2.168 -2.277 104 H GLU 15 HN GLU 15 -14.042 3.267 1.315 105 HA GLU 15 HA GLU 15 -12.501 4.946 2.944 106 HB2 GLU 15 HB2 GLU 15 -13.787 2.298 3.556 107 HB3 GLU 15 HB1 GLU 15 -13.145 3.401 4.759 108 HG2 GLU 15 HG2 GLU 15 -15.442 3.906 2.892 109 HG3 GLU 15 HG1 GLU 15 -15.519 3.651 4.632 110 H LYS 16 HN LYS 16 -12.024 1.558 1.971 111 HA LYS 16 HA LYS 16 -9.520 1.419 3.419 112 HB2 LYS 16 HB2 LYS 16 -11.146 -0.510 3.193 113 HB3 LYS 16 HB1 LYS 16 -10.649 -0.629 1.516 114 HG2 LYS 16 HG2 LYS 16 -8.370 -1.084 2.175 115 HG3 LYS 16 HG1 LYS 16 -8.791 -0.870 3.873 116 HD2 LYS 16 HD2 LYS 16 -10.228 -2.903 2.222 117 HD3 LYS 16 HD1 LYS 16 -8.622 -3.264 2.851 118 HE2 LYS 16 HE2 LYS 16 -10.207 -4.122 4.404 119 HE3 LYS 16 HE1 LYS 16 -9.480 -2.693 5.131 120 HZ1 LYS 16 HZ1 LYS 16 -11.440 -1.429 4.527 121 HZ2 LYS 16 HZ2 LYS 16 -11.870 -2.765 5.463 122 HZ3 LYS 16 HZ3 LYS 16 -12.130 -2.789 3.793 123 H LEU 17 HN LEU 17 -10.645 1.785 0.138 124 HA LEU 17 HA LEU 17 -8.283 1.291 -1.246 125 HB2 LEU 17 HB2 LEU 17 -10.469 1.546 -2.306 126 HB3 LEU 17 HB1 LEU 17 -10.500 3.239 -1.862 127 HG LEU 17 HG LEU 17 -8.533 3.616 -3.345 128 HD11 LEU 17 HD11 LEU 17 -7.518 1.474 -3.449 129 HD12 LEU 17 HD12 LEU 17 -8.127 1.825 -5.066 130 HD13 LEU 17 HD13 LEU 17 -9.012 0.722 -4.011 131 HD21 LEU 17 HD21 LEU 17 -10.972 2.402 -4.628 132 HD22 LEU 17 HD22 LEU 17 -9.812 3.468 -5.423 133 HD23 LEU 17 HD23 LEU 17 -10.801 4.074 -4.094 134 H ALA 18 HN ALA 18 -9.528 4.337 0.106 135 HA ALA 18 HA ALA 18 -7.337 5.942 -0.677 136 HB1 ALA 18 HB1 ALA 18 -8.155 7.548 0.962 137 HB2 ALA 18 HB2 ALA 18 -9.193 6.313 1.677 138 HB3 ALA 18 HB3 ALA 18 -9.492 6.872 0.031 139 H LYS 19 HN LYS 19 -7.953 3.964 2.173 140 HA LYS 19 HA LYS 19 -5.679 4.755 3.651 141 HB2 LYS 19 HB2 LYS 19 -7.501 3.569 4.725 142 HB3 LYS 19 HB1 LYS 19 -7.259 2.175 3.683 143 HG2 LYS 19 HG2 LYS 19 -6.371 1.770 5.906 144 HG3 LYS 19 HG1 LYS 19 -5.079 1.777 4.705 145 HD2 LYS 19 HD2 LYS 19 -4.497 4.063 5.335 146 HD3 LYS 19 HD1 LYS 19 -5.807 4.078 6.519 147 HE2 LYS 19 HE2 LYS 19 -4.736 2.278 7.755 148 HE3 LYS 19 HE1 LYS 19 -3.455 2.188 6.547 149 HZ1 LYS 19 HZ1 LYS 19 -2.844 3.445 8.564 150 HZ2 LYS 19 HZ2 LYS 19 -4.023 4.597 8.186 151 HZ3 LYS 19 HZ3 LYS 19 -2.709 4.357 7.148 152 HN1 0A1 20 HN 0A1 20 -6.241 2.175 1.298 153 HA 0A1 20 HA 0A1 20 -3.703 0.990 1.393 154 HBC1 0A1 20 HB1 0A1 20 -5.641 1.250 -0.923 155 HBC2 0A1 20 HB2 0A1 20 -5.587 -0.064 0.248 156 HD1 0A1 20 HD1 0A1 20 -4.614 0.918 -2.973 157 HD2 0A1 20 HD2 0A1 20 -3.251 -1.292 0.391 158 HE1 0A1 20 HE1 0A1 20 -3.061 -0.308 -4.420 159 HE2 0A1 20 HE2 0A1 20 -1.684 -2.525 -1.040 160 HMC1 0A1 20 HM1 0A1 20 -1.300 -0.689 -5.012 161 HMC2 0A1 20 HM2 0A1 20 -2.358 -2.042 -5.419 162 HMC3 0A1 20 HM3 0A1 20 -0.614 -2.235 -5.527 163 H GLN 21 HN GLN 21 -4.978 3.611 -0.608 164 HA GLN 21 HA GLN 21 -2.662 4.096 -2.122 165 HB2 GLN 21 HB2 GLN 21 -4.895 5.955 -1.299 166 HB3 GLN 21 HB1 GLN 21 -3.699 6.326 -2.531 167 HG2 GLN 21 HG2 GLN 21 -4.466 4.422 -3.850 168 HG3 GLN 21 HG1 GLN 21 -5.652 4.042 -2.603 169 HE21 GLN 21 HE21 GLN 21 -6.065 4.660 -5.396 170 HE22 GLN 21 HE22 GLN 21 -7.099 6.046 -5.446 171 H ALA 22 HN ALA 22 -3.777 5.418 0.948 172 HA ALA 22 HA ALA 22 -1.634 7.256 1.265 173 HB1 ALA 22 HB1 ALA 22 -3.416 6.042 3.373 174 HB2 ALA 22 HB2 ALA 22 -3.770 7.497 2.442 175 HB3 ALA 22 HB3 ALA 22 -2.407 7.476 3.562 176 H ASP 23 HN ASP 23 -2.126 3.909 2.186 177 HA ASP 23 HA ASP 23 0.160 3.710 3.867 178 HB2 ASP 23 HB2 ASP 23 -1.852 2.137 3.824 179 HB3 ASP 23 HB1 ASP 23 -1.136 1.423 2.383 180 H LEU 24 HN LEU 24 -0.447 3.364 0.450 181 HA LEU 24 HA LEU 24 1.964 2.176 -0.327 182 HB2 LEU 24 HB2 LEU 24 0.199 4.135 -1.781 183 HB3 LEU 24 HB1 LEU 24 1.572 3.331 -2.519 184 HG LEU 24 HG LEU 24 -0.911 1.990 -1.448 185 HD11 LEU 24 HD11 LEU 24 0.121 2.353 -4.254 186 HD12 LEU 24 HD12 LEU 24 -1.266 3.175 -3.540 187 HD13 LEU 24 HD13 LEU 24 -1.308 1.431 -3.790 188 HD21 LEU 24 HD21 LEU 24 1.542 0.811 -2.749 189 HD22 LEU 24 HD22 LEU 24 0.046 -0.060 -2.419 190 HD23 LEU 24 HD23 LEU 24 1.013 0.564 -1.084 191 H ALA 25 HN ALA 25 1.197 5.438 0.617 192 HA ALA 25 HA ALA 25 3.477 6.741 -0.377 193 HB1 ALA 25 HB1 ALA 25 1.845 7.359 2.078 194 HB2 ALA 25 HB2 ALA 25 1.558 7.976 0.452 195 HB3 ALA 25 HB3 ALA 25 3.012 8.451 1.331 196 H LYS 26 HN LYS 26 2.937 4.740 2.377 197 HA LYS 26 HA LYS 26 5.574 5.258 3.492 198 HB2 LYS 26 HB2 LYS 26 3.439 3.313 4.395 199 HB3 LYS 26 HB1 LYS 26 4.865 3.795 5.298 200 HG2 LYS 26 HG2 LYS 26 4.016 6.084 5.426 201 HG3 LYS 26 HG1 LYS 26 2.581 5.593 4.523 202 HD2 LYS 26 HD2 LYS 26 2.029 3.999 6.318 203 HD3 LYS 26 HD1 LYS 26 3.434 4.557 7.225 204 HE2 LYS 26 HE2 LYS 26 1.066 6.241 6.410 205 HE3 LYS 26 HE1 LYS 26 1.376 5.610 8.025 206 HZ1 LYS 26 HZ1 LYS 26 3.443 6.915 8.053 207 HZ2 LYS 26 HZ2 LYS 26 2.068 7.884 7.908 208 HZ3 LYS 26 HZ3 LYS 26 3.034 7.586 6.553 209 HN1 0A1 27 HN 0A1 27 3.704 2.606 2.089 210 HA 0A1 27 HA 0A1 27 5.671 0.611 2.284 211 HBC1 0A1 27 HB1 0A1 27 3.336 0.894 0.386 212 HBC2 0A1 27 HB2 0A1 27 3.345 0.043 1.924 213 HD1 0A1 27 HD1 0A1 27 5.064 -1.921 2.109 214 HD2 0A1 27 HD2 0A1 27 3.660 -0.317 -1.565 215 HE1 0A1 27 HE1 0A1 27 5.698 -4.004 0.966 216 HE2 0A1 27 HE2 0A1 27 4.279 -2.386 -2.717 217 HMC1 0A1 27 HM1 0A1 27 4.176 -5.835 -2.622 218 HMC2 0A1 27 HM2 0A1 27 4.865 -4.523 -3.583 219 HMC3 0A1 27 HM3 0A1 27 3.540 -4.190 -2.472 220 H GLN 28 HN GLN 28 4.728 2.576 -0.548 221 HA GLN 28 HA GLN 28 6.623 1.380 -2.266 222 HB2 GLN 28 HB2 GLN 28 5.157 4.005 -2.505 223 HB3 GLN 28 HB1 GLN 28 6.111 3.277 -3.791 224 HG2 GLN 28 HG2 GLN 28 4.633 1.342 -3.805 225 HG3 GLN 28 HG1 GLN 28 3.684 2.051 -2.500 226 HE21 GLN 28 HE21 GLN 28 2.885 1.276 -5.186 227 HE22 GLN 28 HE22 GLN 28 2.229 2.698 -5.919 228 H LYS 29 HN LYS 29 6.888 3.915 0.052 229 HA LYS 29 HA LYS 29 9.160 5.217 -0.951 230 HB2 LYS 29 HB2 LYS 29 7.753 6.135 0.848 231 HB3 LYS 29 HB1 LYS 29 8.269 4.832 1.914 232 HG2 LYS 29 HG2 LYS 29 10.542 5.621 1.823 233 HG3 LYS 29 HG1 LYS 29 10.078 6.889 0.694 234 HD2 LYS 29 HD2 LYS 29 8.619 7.868 2.396 235 HD3 LYS 29 HD1 LYS 29 9.083 6.594 3.525 236 HE2 LYS 29 HE2 LYS 29 10.330 8.646 3.958 237 HE3 LYS 29 HE1 LYS 29 11.403 7.349 3.437 238 HZ1 LYS 29 HZ1 LYS 29 11.976 9.403 2.341 239 HZ2 LYS 29 HZ2 LYS 29 10.405 9.578 1.744 240 HZ3 LYS 29 HZ3 LYS 29 11.378 8.310 1.200 241 H ASP 30 HN ASP 30 8.891 2.738 1.598 242 HA ASP 30 HA ASP 30 11.673 2.210 1.705 243 HB2 ASP 30 HB2 ASP 30 9.960 1.654 3.491 244 HB3 ASP 30 HB1 ASP 30 9.467 0.296 2.487 245 H LEU 31 HN LEU 31 9.027 0.921 -0.172 246 HA LEU 31 HA LEU 31 10.263 -1.357 -1.228 247 HB2 LEU 31 HB2 LEU 31 7.832 -0.782 -1.377 248 HB3 LEU 31 HB1 LEU 31 8.241 0.425 -2.579 249 HG LEU 31 HG LEU 31 9.235 -1.509 -3.936 250 HD11 LEU 31 HD11 LEU 31 7.570 -3.046 -1.955 251 HD12 LEU 31 HD12 LEU 31 9.310 -3.185 -2.211 252 HD13 LEU 31 HD13 LEU 31 8.191 -3.696 -3.472 253 HD21 LEU 31 HD21 LEU 31 7.015 -2.103 -4.830 254 HD22 LEU 31 HD22 LEU 31 7.216 -0.367 -4.594 255 HD23 LEU 31 HD23 LEU 31 6.271 -1.310 -3.443 256 H ALA 32 HN ALA 32 10.343 2.016 -2.221 257 HA ALA 32 HA ALA 32 11.550 1.679 -4.730 258 HB1 ALA 32 HB1 ALA 32 10.520 3.779 -4.017 259 HB2 ALA 32 HB2 ALA 32 12.178 4.027 -4.566 260 HB3 ALA 32 HB3 ALA 32 11.814 4.013 -2.842 261 H ASP 33 HN ASP 33 12.931 1.913 -1.491 262 HA ASP 33 HA ASP 33 15.643 1.888 -2.454 263 HB2 ASP 33 HB2 ASP 33 15.068 2.908 -0.278 264 HB3 ASP 33 HB1 ASP 33 14.585 1.324 0.324 265 HN1 0A1 34 HN 0A1 34 13.293 -0.439 -1.344 266 HA 0A1 34 HA 0A1 34 14.926 -2.697 -1.067 267 HBC1 0A1 34 HB1 0A1 34 12.026 -2.437 -1.845 268 HBC2 0A1 34 HB2 0A1 34 12.670 -2.712 -0.233 269 HD1 0A1 34 HD1 0A1 34 14.272 -4.898 -0.149 270 HD2 0A1 34 HD2 0A1 34 11.076 -4.255 -2.876 271 HE1 0A1 34 HE1 0A1 34 14.090 -7.314 -0.492 272 HE2 0A1 34 HE2 0A1 34 10.873 -6.672 -3.228 273 HMC1 0A1 34 HM1 0A1 34 13.128 -8.958 -0.246 274 HMC2 0A1 34 HM2 0A1 34 14.250 -9.128 -1.596 275 HMC3 0A1 34 HM3 0A1 34 12.989 -10.330 -1.351 276 HN1 NH2 35 HN1 NH2 35 13.777 -1.574 -3.298 277 HN2 NH2 35 HN2 NH2 35 13.892 -1.618 -5.023 Start of MODEL 17 1 H1 ACE 0 HA1 ACE 0 13.714 -8.962 1.303 2 H2 ACE 0 HA2 ACE 0 12.225 -9.510 2.067 3 H3 ACE 0 HA3 ACE 0 13.479 -8.778 3.067 4 HA PRO 1 HA PRO 1 11.156 -5.318 0.486 5 HB2 PRO 1 HB2 PRO 1 8.526 -6.624 0.314 6 HB3 PRO 1 HB1 PRO 1 9.426 -5.760 -0.940 7 HG2 PRO 1 HG2 PRO 1 9.078 -8.406 -1.006 8 HG3 PRO 1 HG1 PRO 1 10.550 -7.623 -1.619 9 HD2 PRO 1 HD2 PRO 1 10.119 -9.083 0.945 10 HD3 PRO 1 HD1 PRO 1 11.537 -9.070 -0.123 11 HA PRO 2 HA PRO 2 9.135 -4.066 4.243 12 HB2 PRO 2 HB2 PRO 2 7.708 -1.915 3.440 13 HB3 PRO 2 HB1 PRO 2 9.481 -1.903 3.503 14 HG2 PRO 2 HG2 PRO 2 7.682 -2.159 1.165 15 HG3 PRO 2 HG1 PRO 2 9.249 -1.343 1.307 16 HD2 PRO 2 HD2 PRO 2 8.857 -3.840 0.185 17 HD3 PRO 2 HD1 PRO 2 10.404 -3.224 0.789 18 H THR 3 HN THR 3 6.887 -3.279 5.049 19 HA THR 3 HA THR 3 5.111 -5.432 4.805 20 HB THR 3 HB THR 3 3.528 -3.777 6.022 21 HG1 THR 3 HG1 THR 3 4.676 -1.994 6.920 22 HG21 THR 3 HG21 THR 3 4.730 -5.538 7.176 23 HG22 THR 3 HG22 THR 3 4.801 -4.054 8.125 24 HG23 THR 3 HG23 THR 3 6.199 -4.566 7.182 25 H LYS 4 HN LYS 4 4.363 -5.776 2.744 26 HA LYS 4 HA LYS 4 3.188 -3.718 1.182 27 HB2 LYS 4 HB2 LYS 4 2.560 -5.430 -0.374 28 HB3 LYS 4 HB1 LYS 4 4.182 -5.768 0.186 29 HG2 LYS 4 HG2 LYS 4 1.872 -7.123 1.497 30 HG3 LYS 4 HG1 LYS 4 2.423 -7.678 -0.081 31 HD2 LYS 4 HD2 LYS 4 4.729 -7.885 0.908 32 HD3 LYS 4 HD1 LYS 4 3.999 -7.567 2.487 33 HE2 LYS 4 HE2 LYS 4 2.552 -9.513 2.224 34 HE3 LYS 4 HE1 LYS 4 3.255 -9.830 0.639 35 HZ1 LYS 4 HZ1 LYS 4 4.234 -11.234 2.338 36 HZ2 LYS 4 HZ2 LYS 4 4.722 -9.878 3.220 37 HZ3 LYS 4 HZ3 LYS 4 5.395 -10.183 1.701 38 HA PRO 5 HA PRO 5 -0.700 -3.633 3.297 39 HB2 PRO 5 HB2 PRO 5 -2.016 -2.045 1.512 40 HB3 PRO 5 HB1 PRO 5 -0.827 -1.419 2.668 41 HG2 PRO 5 HG2 PRO 5 -0.510 -2.004 -0.224 42 HG3 PRO 5 HG1 PRO 5 0.149 -0.671 0.741 43 HD2 PRO 5 HD2 PRO 5 1.606 -2.850 0.008 44 HD3 PRO 5 HD1 PRO 5 1.927 -1.900 1.473 45 H THR 6 HN THR 6 -2.852 -4.357 3.027 46 HA THR 6 HA THR 6 -3.164 -6.628 1.392 47 HB THR 6 HB THR 6 -4.357 -6.417 3.501 48 HG1 THR 6 HG1 THR 6 -5.746 -7.711 2.610 49 HG21 THR 6 HG21 THR 6 -4.800 -4.036 3.521 50 HG22 THR 6 HG22 THR 6 -6.312 -4.924 3.703 51 HG23 THR 6 HG23 THR 6 -5.895 -4.203 2.149 52 H LYS 7 HN LYS 7 -4.275 -6.947 -0.494 53 HA LYS 7 HA LYS 7 -4.407 -4.620 -2.193 54 HB2 LYS 7 HB2 LYS 7 -5.036 -7.493 -2.881 55 HB3 LYS 7 HB1 LYS 7 -4.719 -6.185 -4.012 56 HG2 LYS 7 HG2 LYS 7 -2.767 -7.426 -2.089 57 HG3 LYS 7 HG1 LYS 7 -2.771 -7.571 -3.847 58 HD2 LYS 7 HD2 LYS 7 -2.318 -5.198 -4.071 59 HD3 LYS 7 HD1 LYS 7 -2.407 -4.991 -2.323 60 HE2 LYS 7 HE2 LYS 7 -0.386 -6.663 -3.807 61 HE3 LYS 7 HE1 LYS 7 -0.093 -5.080 -3.089 62 HZ1 LYS 7 HZ1 LYS 7 -0.618 -6.027 -0.912 63 HZ2 LYS 7 HZ2 LYS 7 0.685 -6.830 -1.642 64 HZ3 LYS 7 HZ3 LYS 7 -0.844 -7.549 -1.622 65 HA PRO 8 HA PRO 8 -8.769 -4.117 -1.633 66 HB2 PRO 8 HB2 PRO 8 -9.098 -2.061 -3.346 67 HB3 PRO 8 HB1 PRO 8 -8.304 -1.860 -1.774 68 HG2 PRO 8 HG2 PRO 8 -7.107 -2.078 -4.477 69 HG3 PRO 8 HG1 PRO 8 -6.620 -1.067 -3.104 70 HD2 PRO 8 HD2 PRO 8 -5.390 -3.423 -3.806 71 HD3 PRO 8 HD1 PRO 8 -5.357 -2.714 -2.180 72 H GLY 9 HN GLY 9 -9.326 -6.150 -2.593 73 HA2 GLY 9 HA2 GLY 9 -10.060 -6.006 -5.433 74 HA3 GLY 9 HA1 GLY 9 -9.998 -7.472 -4.470 75 H ASP 10 HN ASP 10 -11.545 -7.561 -2.663 76 HA ASP 10 HA ASP 10 -14.179 -6.708 -3.538 77 HB2 ASP 10 HB2 ASP 10 -13.942 -9.008 -2.781 78 HB3 ASP 10 HB1 ASP 10 -13.304 -8.462 -1.234 79 H ASN 11 HN ASN 11 -11.789 -5.912 -1.233 80 HA ASN 11 HA ASN 11 -13.607 -4.215 0.308 81 HB2 ASN 11 HB2 ASN 11 -11.696 -5.806 1.239 82 HB3 ASN 11 HB1 ASN 11 -10.681 -4.412 0.898 83 HD21 ASN 11 HD21 ASN 11 -12.746 -2.459 1.526 84 HD22 ASN 11 HD22 ASN 11 -12.929 -2.487 3.244 85 H ALA 12 HN ALA 12 -12.687 -3.774 -2.494 86 HA ALA 12 HA ALA 12 -10.792 -1.634 -2.486 87 HB1 ALA 12 HB1 ALA 12 -11.046 -3.162 -4.385 88 HB2 ALA 12 HB2 ALA 12 -11.256 -1.476 -4.859 89 HB3 ALA 12 HB3 ALA 12 -12.665 -2.521 -4.671 90 H THR 13 HN THR 13 -13.611 -1.514 -1.139 91 HA THR 13 HA THR 13 -15.054 0.610 -2.218 92 HB THR 13 HB THR 13 -15.736 1.012 0.211 93 HG1 THR 13 HG1 THR 13 -15.070 -0.789 1.607 94 HG21 THR 13 HG21 THR 13 -17.032 -1.056 0.336 95 HG22 THR 13 HG22 THR 13 -15.985 -1.796 -0.876 96 HG23 THR 13 HG23 THR 13 -17.009 -0.428 -1.312 97 HA PRO 14 HA PRO 14 -12.562 4.175 -1.856 98 HB2 PRO 14 HB2 PRO 14 -14.396 5.991 -0.822 99 HB3 PRO 14 HB1 PRO 14 -14.237 5.566 -2.535 100 HG2 PRO 14 HG2 PRO 14 -16.201 4.613 -0.531 101 HG3 PRO 14 HG1 PRO 14 -16.408 4.931 -2.264 102 HD2 PRO 14 HD2 PRO 14 -16.196 2.433 -1.275 103 HD3 PRO 14 HD1 PRO 14 -15.579 2.871 -2.877 104 H GLU 15 HN GLU 15 -14.222 2.965 0.898 105 HA GLU 15 HA GLU 15 -13.182 4.600 2.923 106 HB2 GLU 15 HB2 GLU 15 -13.743 1.658 3.193 107 HB3 GLU 15 HB1 GLU 15 -13.869 2.896 4.429 108 HG2 GLU 15 HG2 GLU 15 -15.785 3.864 3.281 109 HG3 GLU 15 HG1 GLU 15 -15.652 2.641 2.017 110 H LYS 16 HN LYS 16 -12.119 1.417 1.761 111 HA LYS 16 HA LYS 16 -9.676 1.658 3.324 112 HB2 LYS 16 HB2 LYS 16 -11.208 -0.425 3.112 113 HB3 LYS 16 HB1 LYS 16 -10.379 -0.678 1.586 114 HG2 LYS 16 HG2 LYS 16 -8.280 -0.921 2.665 115 HG3 LYS 16 HG1 LYS 16 -8.941 -0.380 4.209 116 HD2 LYS 16 HD2 LYS 16 -10.454 -2.361 4.169 117 HD3 LYS 16 HD1 LYS 16 -9.595 -2.925 2.736 118 HE2 LYS 16 HE2 LYS 16 -7.552 -3.126 3.963 119 HE3 LYS 16 HE1 LYS 16 -8.267 -2.346 5.373 120 HZ1 LYS 16 HZ1 LYS 16 -9.123 -4.953 4.245 121 HZ2 LYS 16 HZ2 LYS 16 -9.758 -4.213 5.626 122 HZ3 LYS 16 HZ3 LYS 16 -8.160 -4.753 5.617 123 H LEU 17 HN LEU 17 -10.765 1.904 0.061 124 HA LEU 17 HA LEU 17 -8.412 1.358 -1.329 125 HB2 LEU 17 HB2 LEU 17 -10.618 1.657 -2.374 126 HB3 LEU 17 HB1 LEU 17 -10.571 3.363 -1.982 127 HG LEU 17 HG LEU 17 -8.606 3.613 -3.484 128 HD11 LEU 17 HD11 LEU 17 -8.276 1.750 -5.148 129 HD12 LEU 17 HD12 LEU 17 -9.175 0.713 -4.040 130 HD13 LEU 17 HD13 LEU 17 -7.654 1.447 -3.529 131 HD21 LEU 17 HD21 LEU 17 -10.854 4.124 -4.247 132 HD22 LEU 17 HD22 LEU 17 -11.087 2.443 -4.724 133 HD23 LEU 17 HD23 LEU 17 -9.890 3.437 -5.555 134 H ALA 18 HN ALA 18 -9.557 4.380 0.124 135 HA ALA 18 HA ALA 18 -7.328 5.946 -0.700 136 HB1 ALA 18 HB1 ALA 18 -9.467 6.944 -0.040 137 HB2 ALA 18 HB2 ALA 18 -8.133 7.584 0.919 138 HB3 ALA 18 HB3 ALA 18 -9.220 6.382 1.614 139 H LYS 19 HN LYS 19 -8.022 3.965 2.121 140 HA LYS 19 HA LYS 19 -5.780 4.765 3.662 141 HB2 LYS 19 HB2 LYS 19 -7.806 3.570 4.539 142 HB3 LYS 19 HB1 LYS 19 -7.226 2.109 3.755 143 HG2 LYS 19 HG2 LYS 19 -5.257 2.092 5.149 144 HG3 LYS 19 HG1 LYS 19 -5.723 3.632 5.874 145 HD2 LYS 19 HD2 LYS 19 -7.788 2.550 6.724 146 HD3 LYS 19 HD1 LYS 19 -7.202 1.010 6.090 147 HE2 LYS 19 HE2 LYS 19 -5.274 1.105 7.547 148 HE3 LYS 19 HE1 LYS 19 -5.745 2.704 8.118 149 HZ1 LYS 19 HZ1 LYS 19 -7.741 1.738 9.074 150 HZ2 LYS 19 HZ2 LYS 19 -6.361 0.984 9.694 151 HZ3 LYS 19 HZ3 LYS 19 -7.293 0.202 8.523 152 HN1 0A1 20 HN 0A1 20 -6.337 2.228 1.293 153 HA 0A1 20 HA 0A1 20 -3.845 0.946 1.410 154 HBC1 0A1 20 HB1 0A1 20 -5.755 1.355 -0.906 155 HBC2 0A1 20 HB2 0A1 20 -5.726 -0.013 0.200 156 HD1 0A1 20 HD1 0A1 20 -4.587 1.237 -2.924 157 HD2 0A1 20 HD2 0A1 20 -3.589 -1.468 0.200 158 HE1 0A1 20 HE1 0A1 20 -3.105 0.031 -4.457 159 HE2 0A1 20 HE2 0A1 20 -2.105 -2.694 -1.328 160 HMC1 0A1 20 HM1 0A1 20 -2.797 -1.459 -5.450 161 HMC2 0A1 20 HM2 0A1 20 -3.087 -3.123 -4.946 162 HMC3 0A1 20 HM3 0A1 20 -1.610 -2.717 -5.810 163 H GLN 21 HN GLN 21 -4.975 3.704 -0.501 164 HA GLN 21 HA GLN 21 -2.609 4.225 -1.914 165 HB2 GLN 21 HB2 GLN 21 -4.757 6.113 -0.941 166 HB3 GLN 21 HB1 GLN 21 -3.506 6.551 -2.090 167 HG2 GLN 21 HG2 GLN 21 -4.347 4.931 -3.672 168 HG3 GLN 21 HG1 GLN 21 -5.548 4.386 -2.501 169 HE21 GLN 21 HE21 GLN 21 -7.260 4.888 -3.842 170 HE22 GLN 21 HE22 GLN 21 -7.747 6.513 -4.166 171 H ALA 22 HN ALA 22 -3.772 5.424 1.195 172 HA ALA 22 HA ALA 22 -1.603 7.131 1.746 173 HB1 ALA 22 HB1 ALA 22 -3.459 5.732 3.669 174 HB2 ALA 22 HB2 ALA 22 -3.735 7.301 2.912 175 HB3 ALA 22 HB3 ALA 22 -2.411 7.095 4.059 176 H ASP 23 HN ASP 23 -2.053 3.694 2.197 177 HA ASP 23 HA ASP 23 0.215 3.362 3.932 178 HB2 ASP 23 HB2 ASP 23 -1.822 1.815 3.785 179 HB3 ASP 23 HB1 ASP 23 -1.099 1.184 2.309 180 H LEU 24 HN LEU 24 -0.438 3.159 0.494 181 HA LEU 24 HA LEU 24 1.965 2.005 -0.358 182 HB2 LEU 24 HB2 LEU 24 0.186 4.021 -1.717 183 HB3 LEU 24 HB1 LEU 24 1.542 3.237 -2.502 184 HG LEU 24 HG LEU 24 -0.936 1.875 -1.447 185 HD11 LEU 24 HD11 LEU 24 0.073 2.339 -4.245 186 HD12 LEU 24 HD12 LEU 24 -1.307 3.137 -3.490 187 HD13 LEU 24 HD13 LEU 24 -1.354 1.402 -3.808 188 HD21 LEU 24 HD21 LEU 24 0.993 0.434 -1.159 189 HD22 LEU 24 HD22 LEU 24 1.494 0.733 -2.822 190 HD23 LEU 24 HD23 LEU 24 0.001 -0.145 -2.496 191 H ALA 25 HN ALA 25 1.190 5.235 0.672 192 HA ALA 25 HA ALA 25 3.450 6.573 -0.303 193 HB1 ALA 25 HB1 ALA 25 1.842 7.141 2.177 194 HB2 ALA 25 HB2 ALA 25 1.492 7.742 0.557 195 HB3 ALA 25 HB3 ALA 25 2.956 8.263 1.395 196 H LYS 26 HN LYS 26 2.990 4.456 2.370 197 HA LYS 26 HA LYS 26 5.616 5.014 3.488 198 HB2 LYS 26 HB2 LYS 26 3.495 3.010 4.287 199 HB3 LYS 26 HB1 LYS 26 4.990 3.304 5.157 200 HG2 LYS 26 HG2 LYS 26 4.285 5.601 5.601 201 HG3 LYS 26 HG1 LYS 26 2.779 5.298 4.732 202 HD2 LYS 26 HD2 LYS 26 2.430 5.112 7.131 203 HD3 LYS 26 HD1 LYS 26 2.208 3.546 6.351 204 HE2 LYS 26 HE2 LYS 26 4.497 2.919 7.010 205 HE3 LYS 26 HE1 LYS 26 4.673 4.469 7.827 206 HZ1 LYS 26 HZ1 LYS 26 2.914 3.871 9.328 207 HZ2 LYS 26 HZ2 LYS 26 4.084 2.649 9.338 208 HZ3 LYS 26 HZ3 LYS 26 2.635 2.423 8.501 209 HN1 0A1 27 HN 0A1 27 3.824 2.363 1.994 210 HA 0A1 27 HA 0A1 27 5.853 0.438 2.068 211 HBC1 0A1 27 HB1 0A1 27 3.488 0.745 0.213 212 HBC2 0A1 27 HB2 0A1 27 3.555 -0.193 1.699 213 HD1 0A1 27 HD1 0A1 27 3.621 -0.437 -1.759 214 HD2 0A1 27 HD2 0A1 27 5.554 -2.002 1.690 215 HE1 0A1 27 HE1 0A1 27 4.292 -2.408 -3.044 216 HE2 0A1 27 HE2 0A1 27 6.229 -3.991 0.415 217 HMC1 0A1 27 HM1 0A1 27 4.700 -5.720 -3.411 218 HMC2 0A1 27 HM2 0A1 27 5.251 -4.189 -4.100 219 HMC3 0A1 27 HM3 0A1 27 3.858 -4.216 -3.025 220 H GLN 28 HN GLN 28 4.842 2.520 -0.652 221 HA GLN 28 HA GLN 28 6.797 1.539 -2.441 222 HB2 GLN 28 HB2 GLN 28 5.287 4.158 -2.458 223 HB3 GLN 28 HB1 GLN 28 6.238 3.538 -3.803 224 HG2 GLN 28 HG2 GLN 28 4.770 1.636 -4.017 225 HG3 GLN 28 HG1 GLN 28 3.860 2.144 -2.596 226 HE21 GLN 28 HE21 GLN 28 2.967 1.692 -5.323 227 HE22 GLN 28 HE22 GLN 28 2.248 3.174 -5.851 228 H LYS 29 HN LYS 29 6.821 4.090 -0.060 229 HA LYS 29 HA LYS 29 9.097 5.488 -0.869 230 HB2 LYS 29 HB2 LYS 29 7.412 6.123 0.917 231 HB3 LYS 29 HB1 LYS 29 8.231 4.987 1.978 232 HG2 LYS 29 HG2 LYS 29 10.338 6.294 1.523 233 HG3 LYS 29 HG1 LYS 29 9.300 7.514 0.788 234 HD2 LYS 29 HD2 LYS 29 9.174 6.522 3.634 235 HD3 LYS 29 HD1 LYS 29 9.758 8.095 3.100 236 HE2 LYS 29 HE2 LYS 29 6.938 7.057 2.820 237 HE3 LYS 29 HE1 LYS 29 7.492 8.239 4.004 238 HZ1 LYS 29 HZ1 LYS 29 7.453 8.584 1.058 239 HZ2 LYS 29 HZ2 LYS 29 8.094 9.705 2.151 240 HZ3 LYS 29 HZ3 LYS 29 6.442 9.350 2.175 241 H ASP 30 HN ASP 30 8.754 2.906 1.548 242 HA ASP 30 HA ASP 30 11.541 2.566 1.943 243 HB2 ASP 30 HB2 ASP 30 9.596 1.848 3.478 244 HB3 ASP 30 HB1 ASP 30 9.486 0.423 2.451 245 H LEU 31 HN LEU 31 9.167 1.058 -0.160 246 HA LEU 31 HA LEU 31 10.714 -1.093 -1.078 247 HB2 LEU 31 HB2 LEU 31 8.241 -0.769 -1.380 248 HB3 LEU 31 HB1 LEU 31 8.601 0.416 -2.618 249 HG LEU 31 HG LEU 31 9.846 -1.456 -3.832 250 HD11 LEU 31 HD11 LEU 31 10.059 -3.052 -2.057 251 HD12 LEU 31 HD12 LEU 31 9.014 -3.733 -3.301 252 HD13 LEU 31 HD13 LEU 31 8.313 -3.085 -1.818 253 HD21 LEU 31 HD21 LEU 31 7.703 -0.571 -4.574 254 HD22 LEU 31 HD22 LEU 31 6.860 -1.652 -3.464 255 HD23 LEU 31 HD23 LEU 31 7.779 -2.316 -4.815 256 H ALA 32 HN ALA 32 10.418 2.235 -2.224 257 HA ALA 32 HA ALA 32 12.053 1.982 -4.510 258 HB1 ALA 32 HB1 ALA 32 10.585 3.903 -4.130 259 HB2 ALA 32 HB2 ALA 32 12.249 4.412 -4.418 260 HB3 ALA 32 HB3 ALA 32 11.597 4.411 -2.779 261 H ASP 33 HN ASP 33 12.764 2.619 -1.133 262 HA ASP 33 HA ASP 33 15.549 3.127 -1.498 263 HB2 ASP 33 HB2 ASP 33 14.475 3.971 0.479 264 HB3 ASP 33 HB1 ASP 33 13.905 2.365 0.920 265 HN1 0A1 34 HN 0A1 34 13.601 0.309 -0.746 266 HA 0A1 34 HA 0A1 34 15.647 -1.552 -0.305 267 HBC1 0A1 34 HB1 0A1 34 12.882 -1.915 -1.450 268 HBC2 0A1 34 HB2 0A1 34 13.333 -2.029 0.243 269 HD1 0A1 34 HD1 0A1 34 15.266 -3.815 0.709 270 HD2 0A1 34 HD2 0A1 34 12.622 -3.879 -2.623 271 HE1 0A1 34 HE1 0A1 34 15.687 -6.208 0.435 272 HE2 0A1 34 HE2 0A1 34 13.039 -6.279 -2.916 273 HMC1 0A1 34 HM1 0A1 34 16.230 -9.033 -1.289 274 HMC2 0A1 34 HM2 0A1 34 15.556 -8.477 0.245 275 HMC3 0A1 34 HM3 0A1 34 16.511 -7.379 -0.744 276 HN1 NH2 35 HN1 NH2 35 14.179 -0.954 -2.700 277 HN2 NH2 35 HN2 NH2 35 14.461 -1.117 -4.398 Start of MODEL 18 1 H1 ACE 0 HA1 ACE 0 14.212 -7.795 3.040 2 H2 ACE 0 HA2 ACE 0 13.115 -8.738 2.036 3 H3 ACE 0 HA3 ACE 0 12.809 -8.633 3.767 4 HA PRO 1 HA PRO 1 11.127 -4.985 1.012 5 HB2 PRO 1 HB2 PRO 1 8.622 -5.981 0.406 6 HB3 PRO 1 HB1 PRO 1 10.014 -6.024 -0.689 7 HG2 PRO 1 HG2 PRO 1 8.896 -8.172 1.022 8 HG3 PRO 1 HG1 PRO 1 9.603 -8.268 -0.601 9 HD2 PRO 1 HD2 PRO 1 10.954 -9.018 1.613 10 HD3 PRO 1 HD1 PRO 1 11.755 -8.326 0.188 11 HA PRO 2 HA PRO 2 8.955 -3.516 4.545 12 HB2 PRO 2 HB2 PRO 2 7.479 -1.514 3.400 13 HB3 PRO 2 HB1 PRO 2 9.217 -1.388 3.724 14 HG2 PRO 2 HG2 PRO 2 7.814 -1.966 1.173 15 HG3 PRO 2 HG1 PRO 2 9.261 -0.987 1.472 16 HD2 PRO 2 HD2 PRO 2 9.365 -3.504 0.474 17 HD3 PRO 2 HD1 PRO 2 10.655 -2.802 1.467 18 H THR 3 HN THR 3 6.670 -2.823 5.227 19 HA THR 3 HA THR 3 4.966 -5.040 4.877 20 HB THR 3 HB THR 3 3.333 -3.679 6.199 21 HG1 THR 3 HG1 THR 3 4.162 -1.609 5.385 22 HG21 THR 3 HG21 THR 3 4.672 -3.655 8.256 23 HG22 THR 3 HG22 THR 3 6.141 -3.818 7.292 24 HG23 THR 3 HG23 THR 3 4.953 -5.122 7.317 25 H LYS 4 HN LYS 4 4.087 -5.393 2.918 26 HA LYS 4 HA LYS 4 3.155 -3.196 1.312 27 HB2 LYS 4 HB2 LYS 4 2.598 -4.907 -0.344 28 HB3 LYS 4 HB1 LYS 4 4.268 -4.982 0.187 29 HG2 LYS 4 HG2 LYS 4 3.750 -6.875 1.610 30 HG3 LYS 4 HG1 LYS 4 2.050 -6.784 1.124 31 HD2 LYS 4 HD2 LYS 4 2.790 -7.045 -1.225 32 HD3 LYS 4 HD1 LYS 4 4.425 -7.343 -0.635 33 HE2 LYS 4 HE2 LYS 4 3.638 -9.279 0.613 34 HE3 LYS 4 HE1 LYS 4 1.992 -8.983 0.058 35 HZ1 LYS 4 HZ1 LYS 4 3.094 -10.698 -1.247 36 HZ2 LYS 4 HZ2 LYS 4 4.306 -9.608 -1.691 37 HZ3 LYS 4 HZ3 LYS 4 2.714 -9.358 -2.205 38 HA PRO 5 HA PRO 5 -0.966 -3.296 2.880 39 HB2 PRO 5 HB2 PRO 5 -1.805 -1.904 0.450 40 HB3 PRO 5 HB1 PRO 5 -1.742 -1.301 2.114 41 HG2 PRO 5 HG2 PRO 5 -0.084 -0.423 0.192 42 HG3 PRO 5 HG1 PRO 5 0.383 -0.517 1.901 43 HD2 PRO 5 HD2 PRO 5 1.060 -2.372 -0.339 44 HD3 PRO 5 HD1 PRO 5 2.071 -1.792 1.001 45 H THR 6 HN THR 6 -2.851 -4.419 2.594 46 HA THR 6 HA THR 6 -2.880 -6.496 0.660 47 HB THR 6 HB THR 6 -3.907 -6.925 2.783 48 HG1 THR 6 HG1 THR 6 -5.202 -8.145 1.672 49 HG21 THR 6 HG21 THR 6 -5.933 -5.772 3.540 50 HG22 THR 6 HG22 THR 6 -5.838 -4.694 2.147 51 HG23 THR 6 HG23 THR 6 -4.576 -4.657 3.379 52 H LYS 7 HN LYS 7 -4.054 -6.714 -1.184 53 HA LYS 7 HA LYS 7 -4.311 -4.290 -2.636 54 HB2 LYS 7 HB2 LYS 7 -5.098 -7.082 -3.471 55 HB3 LYS 7 HB1 LYS 7 -4.797 -5.718 -4.540 56 HG2 LYS 7 HG2 LYS 7 -2.765 -7.047 -2.759 57 HG3 LYS 7 HG1 LYS 7 -2.908 -7.248 -4.506 58 HD2 LYS 7 HD2 LYS 7 -2.381 -4.923 -4.860 59 HD3 LYS 7 HD1 LYS 7 -2.388 -4.620 -3.123 60 HE2 LYS 7 HE2 LYS 7 -0.505 -6.533 -4.487 61 HE3 LYS 7 HE1 LYS 7 -0.116 -4.851 -4.144 62 HZ1 LYS 7 HZ1 LYS 7 0.757 -6.243 -2.421 63 HZ2 LYS 7 HZ2 LYS 7 -0.749 -6.956 -2.151 64 HZ3 LYS 7 HZ3 LYS 7 -0.508 -5.325 -1.772 65 HA PRO 8 HA PRO 8 -8.663 -3.330 -2.377 66 HB2 PRO 8 HB2 PRO 8 -8.424 -2.694 -5.248 67 HB3 PRO 8 HB1 PRO 8 -8.957 -1.663 -3.908 68 HG2 PRO 8 HG2 PRO 8 -6.602 -1.301 -5.063 69 HG3 PRO 8 HG1 PRO 8 -6.828 -1.084 -3.316 70 HD2 PRO 8 HD2 PRO 8 -5.549 -3.332 -4.782 71 HD3 PRO 8 HD1 PRO 8 -5.118 -2.608 -3.226 72 H GLY 9 HN GLY 9 -8.543 -5.948 -2.510 73 HA2 GLY 9 HA2 GLY 9 -10.316 -6.774 -4.680 74 HA3 GLY 9 HA1 GLY 9 -9.716 -7.800 -3.382 75 H ASP 10 HN ASP 10 -10.517 -7.314 -1.220 76 HA ASP 10 HA ASP 10 -13.248 -6.299 -1.187 77 HB2 ASP 10 HB2 ASP 10 -13.418 -7.277 1.000 78 HB3 ASP 10 HB1 ASP 10 -12.687 -8.470 -0.055 79 H ASN 11 HN ASN 11 -10.295 -5.077 -1.115 80 HA ASN 11 HA ASN 11 -10.776 -3.114 1.017 81 HB2 ASN 11 HB2 ASN 11 -8.230 -3.781 -0.487 82 HB3 ASN 11 HB1 ASN 11 -8.371 -2.535 0.744 83 HD21 ASN 11 HD21 ASN 11 -8.046 -5.886 0.091 84 HD22 ASN 11 HD22 ASN 11 -7.887 -6.411 1.731 85 H ALA 12 HN ALA 12 -11.937 -3.254 -1.779 86 HA ALA 12 HA ALA 12 -10.673 -0.931 -3.020 87 HB1 ALA 12 HB1 ALA 12 -11.040 -2.886 -4.427 88 HB2 ALA 12 HB2 ALA 12 -11.951 -1.490 -5.004 89 HB3 ALA 12 HB3 ALA 12 -12.776 -2.780 -4.128 90 H THR 13 HN THR 13 -12.926 -1.355 -0.761 91 HA THR 13 HA THR 13 -15.008 0.389 -1.516 92 HB THR 13 HB THR 13 -15.150 0.809 1.011 93 HG1 THR 13 HG1 THR 13 -13.906 -0.739 2.245 94 HG21 THR 13 HG21 THR 13 -15.225 -2.048 0.049 95 HG22 THR 13 HG22 THR 13 -16.506 -0.858 -0.169 96 HG23 THR 13 HG23 THR 13 -16.069 -1.392 1.451 97 HA PRO 14 HA PRO 14 -13.088 4.352 -1.847 98 HB2 PRO 14 HB2 PRO 14 -15.236 5.303 0.000 99 HB3 PRO 14 HB1 PRO 14 -14.744 5.939 -1.581 100 HG2 PRO 14 HG2 PRO 14 -16.963 4.514 -1.313 101 HG3 PRO 14 HG1 PRO 14 -15.931 4.367 -2.749 102 HD2 PRO 14 HD2 PRO 14 -16.280 2.485 -0.486 103 HD3 PRO 14 HD1 PRO 14 -15.886 2.159 -2.180 104 H GLU 15 HN GLU 15 -14.166 3.329 1.358 105 HA GLU 15 HA GLU 15 -12.509 5.102 2.826 106 HB2 GLU 15 HB2 GLU 15 -13.915 2.551 3.553 107 HB3 GLU 15 HB1 GLU 15 -12.998 3.497 4.713 108 HG2 GLU 15 HG2 GLU 15 -15.362 4.476 3.133 109 HG3 GLU 15 HG1 GLU 15 -15.382 3.980 4.823 110 H LYS 16 HN LYS 16 -12.166 1.692 1.909 111 HA LYS 16 HA LYS 16 -9.642 1.478 3.301 112 HB2 LYS 16 HB2 LYS 16 -11.459 -0.331 3.056 113 HB3 LYS 16 HB1 LYS 16 -10.810 -0.577 1.445 114 HG2 LYS 16 HG2 LYS 16 -9.898 -2.182 3.024 115 HG3 LYS 16 HG1 LYS 16 -8.636 -1.127 2.386 116 HD2 LYS 16 HD2 LYS 16 -8.521 0.112 4.394 117 HD3 LYS 16 HD1 LYS 16 -10.027 -0.582 4.996 118 HE2 LYS 16 HE2 LYS 16 -8.043 -1.527 6.101 119 HE3 LYS 16 HE1 LYS 16 -8.980 -2.743 5.239 120 HZ1 LYS 16 HZ1 LYS 16 -7.387 -2.661 3.438 121 HZ2 LYS 16 HZ2 LYS 16 -6.598 -3.001 4.895 122 HZ3 LYS 16 HZ3 LYS 16 -6.502 -1.454 4.229 123 H LEU 17 HN LEU 17 -10.781 1.978 0.067 124 HA LEU 17 HA LEU 17 -8.444 1.358 -1.356 125 HB2 LEU 17 HB2 LEU 17 -10.689 1.723 -2.347 126 HB3 LEU 17 HB1 LEU 17 -10.555 3.427 -1.973 127 HG LEU 17 HG LEU 17 -8.646 3.605 -3.535 128 HD11 LEU 17 HD11 LEU 17 -9.249 0.693 -3.984 129 HD12 LEU 17 HD12 LEU 17 -7.704 1.439 -3.566 130 HD13 LEU 17 HD13 LEU 17 -8.396 1.684 -5.165 131 HD21 LEU 17 HD21 LEU 17 -11.147 2.408 -4.716 132 HD22 LEU 17 HD22 LEU 17 -9.973 3.413 -5.567 133 HD23 LEU 17 HD23 LEU 17 -10.930 4.096 -4.253 134 H ALA 18 HN ALA 18 -9.576 4.351 0.144 135 HA ALA 18 HA ALA 18 -7.361 5.956 -0.586 136 HB1 ALA 18 HB1 ALA 18 -9.196 6.200 1.802 137 HB2 ALA 18 HB2 ALA 18 -9.475 6.904 0.210 138 HB3 ALA 18 HB3 ALA 18 -8.120 7.457 1.193 139 H LYS 19 HN LYS 19 -8.047 3.859 2.154 140 HA LYS 19 HA LYS 19 -5.717 4.426 3.633 141 HB2 LYS 19 HB2 LYS 19 -7.653 3.299 4.618 142 HB3 LYS 19 HB1 LYS 19 -7.407 1.919 3.559 143 HG2 LYS 19 HG2 LYS 19 -6.600 1.458 5.799 144 HG3 LYS 19 HG1 LYS 19 -5.271 1.458 4.639 145 HD2 LYS 19 HD2 LYS 19 -4.700 3.753 5.320 146 HD3 LYS 19 HD1 LYS 19 -6.008 3.714 6.507 147 HE2 LYS 19 HE2 LYS 19 -4.931 1.868 7.658 148 HE3 LYS 19 HE1 LYS 19 -3.654 1.833 6.445 149 HZ1 LYS 19 HZ1 LYS 19 -2.991 4.053 7.130 150 HZ2 LYS 19 HZ2 LYS 19 -2.950 2.986 8.441 151 HZ3 LYS 19 HZ3 LYS 19 -4.222 4.087 8.290 152 HN1 0A1 20 HN 0A1 20 -6.436 2.063 1.103 153 HA 0A1 20 HA 0A1 20 -4.004 0.665 1.152 154 HBC1 0A1 20 HB1 0A1 20 -5.908 1.233 -1.136 155 HBC2 0A1 20 HB2 0A1 20 -5.896 -0.188 -0.101 156 HD1 0A1 20 HD1 0A1 20 -4.898 1.083 -3.218 157 HD2 0A1 20 HD2 0A1 20 -3.642 -1.571 -0.147 158 HE1 0A1 20 HE1 0A1 20 -3.423 -0.046 -4.814 159 HE2 0A1 20 HE2 0A1 20 -2.161 -2.722 -1.737 160 HMC1 0A1 20 HM1 0A1 20 -2.201 -2.956 -6.125 161 HMC2 0A1 20 HM2 0A1 20 -1.903 -1.214 -6.131 162 HMC3 0A1 20 HM3 0A1 20 -3.445 -1.838 -5.555 163 H GLN 21 HN GLN 21 -4.995 3.521 -0.700 164 HA GLN 21 HA GLN 21 -2.561 3.914 -2.052 165 HB2 GLN 21 HB2 GLN 21 -4.768 5.805 -1.269 166 HB3 GLN 21 HB1 GLN 21 -3.381 6.313 -2.222 167 HG2 GLN 21 HG2 GLN 21 -5.413 4.225 -2.946 168 HG3 GLN 21 HG1 GLN 21 -5.226 5.818 -3.676 169 HE21 GLN 21 HE21 GLN 21 -5.131 3.186 -4.921 170 HE22 GLN 21 HE22 GLN 21 -3.589 3.062 -5.689 171 H ALA 22 HN ALA 22 -3.795 5.276 0.959 172 HA ALA 22 HA ALA 22 -1.581 6.899 1.539 173 HB1 ALA 22 HB1 ALA 22 -3.461 5.591 3.502 174 HB2 ALA 22 HB2 ALA 22 -3.769 7.102 2.648 175 HB3 ALA 22 HB3 ALA 22 -2.441 6.997 3.804 176 H ASP 23 HN ASP 23 -2.246 3.520 2.277 177 HA ASP 23 HA ASP 23 0.041 3.164 3.953 178 HB2 ASP 23 HB2 ASP 23 -2.128 1.761 3.881 179 HB3 ASP 23 HB1 ASP 23 -1.392 0.947 2.507 180 H LEU 24 HN LEU 24 -0.637 2.836 0.537 181 HA LEU 24 HA LEU 24 1.730 1.562 -0.271 182 HB2 LEU 24 HB2 LEU 24 -0.126 3.479 -1.632 183 HB3 LEU 24 HB1 LEU 24 1.343 2.943 -2.421 184 HG LEU 24 HG LEU 24 -0.896 1.143 -1.493 185 HD11 LEU 24 HD11 LEU 24 -1.328 0.858 -3.881 186 HD12 LEU 24 HD12 LEU 24 -0.074 2.042 -4.249 187 HD13 LEU 24 HD13 LEU 24 -1.529 2.538 -3.386 188 HD21 LEU 24 HD21 LEU 24 1.282 0.037 -1.416 189 HD22 LEU 24 HD22 LEU 24 1.606 0.547 -3.071 190 HD23 LEU 24 HD23 LEU 24 0.302 -0.592 -2.740 191 H ALA 25 HN ALA 25 1.034 4.881 0.583 192 HA ALA 25 HA ALA 25 3.316 6.091 -0.494 193 HB1 ALA 25 HB1 ALA 25 1.402 7.372 0.311 194 HB2 ALA 25 HB2 ALA 25 2.892 7.908 1.087 195 HB3 ALA 25 HB3 ALA 25 1.763 6.877 1.966 196 H LYS 26 HN LYS 26 2.778 4.359 2.463 197 HA LYS 26 HA LYS 26 5.377 4.917 3.561 198 HB2 LYS 26 HB2 LYS 26 3.304 2.854 4.336 199 HB3 LYS 26 HB1 LYS 26 4.747 3.235 5.259 200 HG2 LYS 26 HG2 LYS 26 3.934 5.502 5.621 201 HG3 LYS 26 HG1 LYS 26 2.493 5.140 4.665 202 HD2 LYS 26 HD2 LYS 26 1.836 3.433 6.272 203 HD3 LYS 26 HD1 LYS 26 3.300 3.730 7.209 204 HE2 LYS 26 HE2 LYS 26 1.115 5.743 6.694 205 HE3 LYS 26 HE1 LYS 26 1.322 4.827 8.182 206 HZ1 LYS 26 HZ1 LYS 26 3.246 6.787 7.054 207 HZ2 LYS 26 HZ2 LYS 26 3.498 5.875 8.456 208 HZ3 LYS 26 HZ3 LYS 26 2.256 7.020 8.404 209 HN1 0A1 27 HN 0A1 27 3.764 2.184 2.002 210 HA 0A1 27 HA 0A1 27 5.885 0.351 2.176 211 HBC1 0A1 27 HB1 0A1 27 3.535 0.552 0.295 212 HBC2 0A1 27 HB2 0A1 27 3.692 -0.467 1.719 213 HD1 0A1 27 HD1 0A1 27 3.763 -0.472 -1.752 214 HD2 0A1 27 HD2 0A1 27 5.798 -2.139 1.587 215 HE1 0A1 27 HE1 0A1 27 4.572 -2.293 -3.172 216 HE2 0A1 27 HE2 0A1 27 6.616 -3.982 0.178 217 HMC1 0A1 27 HM1 0A1 27 5.155 -5.581 -3.687 218 HMC2 0A1 27 HM2 0A1 27 5.616 -4.013 -4.358 219 HMC3 0A1 27 HM3 0A1 27 4.254 -4.126 -3.248 220 H GLN 28 HN GLN 28 4.872 2.374 -0.586 221 HA GLN 28 HA GLN 28 6.917 1.454 -2.296 222 HB2 GLN 28 HB2 GLN 28 5.281 3.985 -2.429 223 HB3 GLN 28 HB1 GLN 28 6.281 3.361 -3.734 224 HG2 GLN 28 HG2 GLN 28 4.905 1.359 -3.854 225 HG3 GLN 28 HG1 GLN 28 3.922 1.946 -2.513 226 HE21 GLN 28 HE21 GLN 28 3.123 1.264 -5.218 227 HE22 GLN 28 HE22 GLN 28 2.403 2.692 -5.884 228 H LYS 29 HN LYS 29 6.871 3.902 0.147 229 HA LYS 29 HA LYS 29 9.050 5.462 -0.669 230 HB2 LYS 29 HB2 LYS 29 7.512 6.141 1.099 231 HB3 LYS 29 HB1 LYS 29 8.025 4.788 2.095 232 HG2 LYS 29 HG2 LYS 29 10.275 5.737 2.193 233 HG3 LYS 29 HG1 LYS 29 9.722 7.112 1.244 234 HD2 LYS 29 HD2 LYS 29 8.651 6.298 3.945 235 HD3 LYS 29 HD1 LYS 29 9.774 7.625 3.647 236 HE2 LYS 29 HE2 LYS 29 8.104 8.757 2.291 237 HE3 LYS 29 HE1 LYS 29 6.986 7.414 2.514 238 HZ1 LYS 29 HZ1 LYS 29 6.464 9.219 4.004 239 HZ2 LYS 29 HZ2 LYS 29 8.023 9.191 4.655 240 HZ3 LYS 29 HZ3 LYS 29 6.984 7.880 4.893 241 H ASP 30 HN ASP 30 8.935 2.844 1.745 242 HA ASP 30 HA ASP 30 11.757 2.593 1.937 243 HB2 ASP 30 HB2 ASP 30 10.113 1.880 3.695 244 HB3 ASP 30 HB1 ASP 30 9.666 0.529 2.662 245 H LEU 31 HN LEU 31 9.296 1.106 -0.040 246 HA LEU 31 HA LEU 31 10.764 -1.043 -1.071 247 HB2 LEU 31 HB2 LEU 31 8.306 -0.724 -1.281 248 HB3 LEU 31 HB1 LEU 31 8.608 0.550 -2.445 249 HG LEU 31 HG LEU 31 9.809 -1.205 -3.840 250 HD11 LEU 31 HD11 LEU 31 8.437 -2.975 -1.836 251 HD12 LEU 31 HD12 LEU 31 10.153 -2.928 -2.243 252 HD13 LEU 31 HD13 LEU 31 8.986 -3.530 -3.417 253 HD21 LEU 31 HD21 LEU 31 6.848 -1.479 -3.351 254 HD22 LEU 31 HD22 LEU 31 7.712 -2.029 -4.787 255 HD23 LEU 31 HD23 LEU 31 7.624 -0.308 -4.418 256 H ALA 32 HN ALA 32 10.627 2.338 -1.996 257 HA ALA 32 HA ALA 32 11.939 2.137 -4.477 258 HB1 ALA 32 HB1 ALA 32 11.957 4.438 -2.527 259 HB2 ALA 32 HB2 ALA 32 10.743 4.147 -3.773 260 HB3 ALA 32 HB3 ALA 32 12.405 4.518 -4.231 261 H ASP 33 HN ASP 33 13.120 2.168 -1.196 262 HA ASP 33 HA ASP 33 15.891 2.447 -1.941 263 HB2 ASP 33 HB2 ASP 33 15.036 3.177 0.279 264 HB3 ASP 33 HB1 ASP 33 14.673 1.497 0.669 265 HN1 0A1 34 HN 0A1 34 13.639 -0.105 -1.167 266 HA 0A1 34 HA 0A1 34 15.417 -2.270 -0.998 267 HBC1 0A1 34 HB1 0A1 34 12.540 -2.263 -1.896 268 HBC2 0A1 34 HB2 0A1 34 13.066 -2.294 -0.221 269 HD1 0A1 34 HD1 0A1 34 11.948 -4.267 -2.861 270 HD2 0A1 34 HD2 0A1 34 14.783 -4.282 0.309 271 HE1 0A1 34 HE1 0A1 34 12.006 -6.717 -2.935 272 HE2 0A1 34 HE2 0A1 34 14.853 -6.732 0.247 273 HMC1 0A1 34 HM1 0A1 34 14.997 -9.644 -1.540 274 HMC2 0A1 34 HM2 0A1 34 14.635 -9.068 0.088 275 HMC3 0A1 34 HM3 0A1 34 15.464 -8.015 -1.049 276 HN1 NH2 35 HN1 NH2 35 14.228 -1.203 -3.093 277 HN2 NH2 35 HN2 NH2 35 14.168 -0.945 -4.800 Start of MODEL 19 1 H1 ACE 0 HA1 ACE 0 12.379 -9.777 3.800 2 H2 ACE 0 HA2 ACE 0 13.561 -8.875 4.747 3 H3 ACE 0 HA3 ACE 0 13.991 -9.398 3.120 4 HA PRO 1 HA PRO 1 11.593 -6.026 1.291 5 HB2 PRO 1 HB2 PRO 1 8.918 -7.232 1.177 6 HB3 PRO 1 HB1 PRO 1 9.984 -6.743 -0.151 7 HG2 PRO 1 HG2 PRO 1 9.465 -9.320 0.407 8 HG3 PRO 1 HG1 PRO 1 11.006 -8.768 -0.277 9 HD2 PRO 1 HD2 PRO 1 10.361 -9.554 2.523 10 HD3 PRO 1 HD1 PRO 1 11.840 -9.827 1.581 11 HA PRO 2 HA PRO 2 9.388 -3.752 4.442 12 HB2 PRO 2 HB2 PRO 2 7.752 -2.500 2.328 13 HB3 PRO 2 HB1 PRO 2 8.892 -1.748 3.456 14 HG2 PRO 2 HG2 PRO 2 9.436 -1.978 0.860 15 HG3 PRO 2 HG1 PRO 2 10.694 -2.104 2.106 16 HD2 PRO 2 HD2 PRO 2 9.364 -4.268 0.542 17 HD3 PRO 2 HD1 PRO 2 11.060 -4.112 1.046 18 H THR 3 HN THR 3 7.181 -3.347 5.269 19 HA THR 3 HA THR 3 5.494 -5.605 5.035 20 HB THR 3 HB THR 3 3.874 -4.129 6.332 21 HG1 THR 3 HG1 THR 3 4.942 -2.145 5.489 22 HG21 THR 3 HG21 THR 3 5.235 -4.198 8.384 23 HG22 THR 3 HG22 THR 3 6.670 -4.501 7.405 24 HG23 THR 3 HG23 THR 3 5.367 -5.690 7.453 25 H LYS 4 HN LYS 4 4.283 -6.038 3.274 26 HA LYS 4 HA LYS 4 3.594 -3.864 1.502 27 HB2 LYS 4 HB2 LYS 4 2.797 -5.686 -0.017 28 HB3 LYS 4 HB1 LYS 4 4.502 -5.744 0.374 29 HG2 LYS 4 HG2 LYS 4 2.744 -7.346 2.101 30 HG3 LYS 4 HG1 LYS 4 2.861 -7.870 0.421 31 HD2 LYS 4 HD2 LYS 4 5.337 -7.841 0.645 32 HD3 LYS 4 HD1 LYS 4 5.140 -7.471 2.360 33 HE2 LYS 4 HE2 LYS 4 5.525 -9.855 1.996 34 HE3 LYS 4 HE1 LYS 4 3.930 -9.559 2.684 35 HZ1 LYS 4 HZ1 LYS 4 3.815 -11.182 0.919 36 HZ2 LYS 4 HZ2 LYS 4 4.519 -10.103 -0.176 37 HZ3 LYS 4 HZ3 LYS 4 2.986 -9.784 0.459 38 HA PRO 5 HA PRO 5 -0.545 -3.633 2.879 39 HB2 PRO 5 HB2 PRO 5 -1.470 -2.338 0.532 40 HB3 PRO 5 HB1 PRO 5 -0.832 -1.567 1.990 41 HG2 PRO 5 HG2 PRO 5 0.353 -1.526 -0.520 42 HG3 PRO 5 HG1 PRO 5 1.134 -1.109 1.015 43 HD2 PRO 5 HD2 PRO 5 1.290 -3.627 -0.552 44 HD3 PRO 5 HD1 PRO 5 2.519 -2.830 0.451 45 H THR 6 HN THR 6 -2.801 -4.132 2.290 46 HA THR 6 HA THR 6 -2.935 -6.514 0.636 47 HB THR 6 HB THR 6 -4.041 -6.548 2.827 48 HG1 THR 6 HG1 THR 6 -5.612 -7.752 2.059 49 HG21 THR 6 HG21 THR 6 -6.103 -5.266 3.208 50 HG22 THR 6 HG22 THR 6 -5.858 -4.433 1.675 51 HG23 THR 6 HG23 THR 6 -4.711 -4.207 2.992 52 H LYS 7 HN LYS 7 -4.042 -6.674 -1.241 53 HA LYS 7 HA LYS 7 -4.508 -4.216 -2.659 54 HB2 LYS 7 HB2 LYS 7 -5.017 -7.052 -3.575 55 HB3 LYS 7 HB1 LYS 7 -4.874 -5.628 -4.596 56 HG2 LYS 7 HG2 LYS 7 -2.676 -6.838 -2.927 57 HG3 LYS 7 HG1 LYS 7 -2.850 -6.966 -4.678 58 HD2 LYS 7 HD2 LYS 7 -2.583 -4.561 -4.899 59 HD3 LYS 7 HD1 LYS 7 -2.488 -4.390 -3.150 60 HE2 LYS 7 HE2 LYS 7 -0.274 -4.306 -4.180 61 HE3 LYS 7 HE1 LYS 7 -0.440 -5.694 -3.108 62 HZ1 LYS 7 HZ1 LYS 7 0.664 -6.321 -5.141 63 HZ2 LYS 7 HZ2 LYS 7 -0.618 -5.740 -6.072 64 HZ3 LYS 7 HZ3 LYS 7 -0.844 -7.080 -5.067 65 HA PRO 8 HA PRO 8 -8.814 -4.216 -1.563 66 HB2 PRO 8 HB2 PRO 8 -9.313 -1.953 -3.209 67 HB3 PRO 8 HB1 PRO 8 -9.029 -1.975 -1.463 68 HG2 PRO 8 HG2 PRO 8 -7.350 -0.873 -3.374 69 HG3 PRO 8 HG1 PRO 8 -6.932 -1.236 -1.691 70 HD2 PRO 8 HD2 PRO 8 -6.263 -2.731 -4.159 71 HD3 PRO 8 HD1 PRO 8 -5.389 -2.622 -2.619 72 H GLY 9 HN GLY 9 -9.445 -6.082 -2.667 73 HA2 GLY 9 HA2 GLY 9 -10.401 -5.696 -5.415 74 HA3 GLY 9 HA1 GLY 9 -10.212 -7.243 -4.609 75 H ASP 10 HN ASP 10 -11.612 -7.568 -2.708 76 HA ASP 10 HA ASP 10 -14.341 -6.876 -3.366 77 HB2 ASP 10 HB2 ASP 10 -13.876 -9.169 -2.736 78 HB3 ASP 10 HB1 ASP 10 -13.168 -8.645 -1.215 79 H ASN 11 HN ASN 11 -11.930 -6.058 -1.053 80 HA ASN 11 HA ASN 11 -13.814 -4.507 0.558 81 HB2 ASN 11 HB2 ASN 11 -11.907 -6.028 1.506 82 HB3 ASN 11 HB1 ASN 11 -10.858 -4.674 1.100 83 HD21 ASN 11 HD21 ASN 11 -11.433 -5.762 3.698 84 HD22 ASN 11 HD22 ASN 11 -12.140 -4.490 4.634 85 H ALA 12 HN ALA 12 -12.940 -3.888 -2.225 86 HA ALA 12 HA ALA 12 -11.136 -1.686 -2.165 87 HB1 ALA 12 HB1 ALA 12 -11.441 -3.087 -4.132 88 HB2 ALA 12 HB2 ALA 12 -11.739 -1.385 -4.490 89 HB3 ALA 12 HB3 ALA 12 -13.095 -2.496 -4.291 90 H THR 13 HN THR 13 -13.428 -1.429 -0.392 91 HA THR 13 HA THR 13 -15.264 0.509 -1.237 92 HB THR 13 HB THR 13 -15.405 1.118 1.193 93 HG1 THR 13 HG1 THR 13 -13.797 -0.992 1.966 94 HG21 THR 13 HG21 THR 13 -15.421 -1.844 0.635 95 HG22 THR 13 HG22 THR 13 -16.737 -0.726 0.281 96 HG23 THR 13 HG23 THR 13 -16.262 -1.030 1.952 97 HA PRO 14 HA PRO 14 -12.968 4.266 -1.767 98 HB2 PRO 14 HB2 PRO 14 -14.935 5.472 0.133 99 HB3 PRO 14 HB1 PRO 14 -14.453 6.014 -1.487 100 HG2 PRO 14 HG2 PRO 14 -16.787 4.830 -1.097 101 HG3 PRO 14 HG1 PRO 14 -15.826 4.518 -2.555 102 HD2 PRO 14 HD2 PRO 14 -16.256 2.787 -0.182 103 HD3 PRO 14 HD1 PRO 14 -16.018 2.341 -1.883 104 H GLU 15 HN GLU 15 -13.990 3.350 1.472 105 HA GLU 15 HA GLU 15 -12.180 4.957 2.917 106 HB2 GLU 15 HB2 GLU 15 -13.579 2.400 3.641 107 HB3 GLU 15 HB1 GLU 15 -12.699 3.405 4.778 108 HG2 GLU 15 HG2 GLU 15 -15.125 4.216 3.200 109 HG3 GLU 15 HG1 GLU 15 -15.074 3.818 4.913 110 H LYS 16 HN LYS 16 -12.094 1.478 2.151 111 HA LYS 16 HA LYS 16 -9.505 1.094 3.277 112 HB2 LYS 16 HB2 LYS 16 -11.219 -0.692 3.060 113 HB3 LYS 16 HB1 LYS 16 -11.007 -0.654 1.320 114 HG2 LYS 16 HG2 LYS 16 -9.780 -2.506 2.174 115 HG3 LYS 16 HG1 LYS 16 -8.622 -1.279 1.657 116 HD2 LYS 16 HD2 LYS 16 -7.906 -2.191 3.765 117 HD3 LYS 16 HD1 LYS 16 -8.440 -0.530 4.017 118 HE2 LYS 16 HE2 LYS 16 -10.580 -1.328 4.860 119 HE3 LYS 16 HE1 LYS 16 -10.094 -2.995 4.559 120 HZ1 LYS 16 HZ1 LYS 16 -8.254 -2.640 6.149 121 HZ2 LYS 16 HZ2 LYS 16 -9.780 -2.501 6.856 122 HZ3 LYS 16 HZ3 LYS 16 -8.884 -1.110 6.508 123 H LEU 17 HN LEU 17 -10.753 1.674 0.066 124 HA LEU 17 HA LEU 17 -8.434 1.272 -1.426 125 HB2 LEU 17 HB2 LEU 17 -10.682 1.563 -2.371 126 HB3 LEU 17 HB1 LEU 17 -10.689 3.232 -1.844 127 HG LEU 17 HG LEU 17 -8.808 3.692 -3.406 128 HD11 LEU 17 HD11 LEU 17 -8.447 1.992 -5.212 129 HD12 LEU 17 HD12 LEU 17 -9.289 0.825 -4.191 130 HD13 LEU 17 HD13 LEU 17 -7.781 1.557 -3.641 131 HD21 LEU 17 HD21 LEU 17 -11.098 4.163 -4.040 132 HD22 LEU 17 HD22 LEU 17 -11.305 2.505 -4.600 133 HD23 LEU 17 HD23 LEU 17 -10.187 3.584 -5.435 134 H ALA 18 HN ALA 18 -9.701 4.200 0.136 135 HA ALA 18 HA ALA 18 -7.586 5.911 -0.604 136 HB1 ALA 18 HB1 ALA 18 -9.710 6.767 0.217 137 HB2 ALA 18 HB2 ALA 18 -8.384 7.359 1.215 138 HB3 ALA 18 HB3 ALA 18 -9.410 6.050 1.798 139 H LYS 19 HN LYS 19 -8.059 3.761 2.156 140 HA LYS 19 HA LYS 19 -5.786 4.466 3.634 141 HB2 LYS 19 HB2 LYS 19 -7.541 2.954 4.498 142 HB3 LYS 19 HB1 LYS 19 -7.044 1.726 3.339 143 HG2 LYS 19 HG2 LYS 19 -4.711 2.006 4.470 144 HG3 LYS 19 HG1 LYS 19 -5.655 2.680 5.798 145 HD2 LYS 19 HD2 LYS 19 -6.997 0.631 5.872 146 HD3 LYS 19 HD1 LYS 19 -6.037 -0.040 4.552 147 HE2 LYS 19 HE2 LYS 19 -5.104 0.662 7.329 148 HE3 LYS 19 HE1 LYS 19 -5.209 -0.941 6.606 149 HZ1 LYS 19 HZ1 LYS 19 -3.517 -0.205 4.980 150 HZ2 LYS 19 HZ2 LYS 19 -2.947 -0.233 6.568 151 HZ3 LYS 19 HZ3 LYS 19 -3.346 1.239 5.842 152 HN1 0A1 20 HN 0A1 20 -6.242 2.002 1.127 153 HA 0A1 20 HA 0A1 20 -3.624 1.019 1.076 154 HBC1 0A1 20 HB1 0A1 20 -5.718 1.148 -1.103 155 HBC2 0A1 20 HB2 0A1 20 -5.448 -0.178 0.020 156 HD1 0A1 20 HD1 0A1 20 -4.737 1.072 -3.210 157 HD2 0A1 20 HD2 0A1 20 -3.100 -1.296 -0.080 158 HE1 0A1 20 HE1 0A1 20 -3.208 0.024 -4.816 159 HE2 0A1 20 HE2 0A1 20 -1.562 -2.359 -1.674 160 HMC1 0A1 20 HM1 0A1 20 -1.649 -2.705 -6.098 161 HMC2 0A1 20 HM2 0A1 20 -1.498 -0.946 -6.091 162 HMC3 0A1 20 HM3 0A1 20 -2.991 -1.698 -5.546 163 H GLN 21 HN GLN 21 -5.148 3.618 -0.774 164 HA GLN 21 HA GLN 21 -2.993 4.194 -2.474 165 HB2 GLN 21 HB2 GLN 21 -5.146 6.026 -1.397 166 HB3 GLN 21 HB1 GLN 21 -4.087 6.413 -2.741 167 HG2 GLN 21 HG2 GLN 21 -4.983 4.459 -3.958 168 HG3 GLN 21 HG1 GLN 21 -6.090 4.178 -2.619 169 HE21 GLN 21 HE21 GLN 21 -6.646 4.742 -5.408 170 HE22 GLN 21 HE22 GLN 21 -7.630 6.162 -5.432 171 H ALA 22 HN ALA 22 -3.840 5.481 0.708 172 HA ALA 22 HA ALA 22 -1.604 7.284 0.779 173 HB1 ALA 22 HB1 ALA 22 -2.308 7.763 3.052 174 HB2 ALA 22 HB2 ALA 22 -3.396 6.374 3.029 175 HB3 ALA 22 HB3 ALA 22 -3.702 7.755 1.973 176 H ASP 23 HN ASP 23 -2.201 4.009 1.708 177 HA ASP 23 HA ASP 23 0.017 3.789 3.516 178 HB2 ASP 23 HB2 ASP 23 -2.039 2.380 3.658 179 HB3 ASP 23 HB1 ASP 23 -1.554 1.586 2.164 180 H LEU 24 HN LEU 24 -0.498 3.405 0.100 181 HA LEU 24 HA LEU 24 1.862 2.018 -0.541 182 HB2 LEU 24 HB2 LEU 24 0.301 4.075 -2.090 183 HB3 LEU 24 HB1 LEU 24 1.676 3.212 -2.750 184 HG LEU 24 HG LEU 24 -0.913 1.971 -1.826 185 HD11 LEU 24 HD11 LEU 24 -1.106 3.211 -3.917 186 HD12 LEU 24 HD12 LEU 24 -1.241 1.473 -4.184 187 HD13 LEU 24 HD13 LEU 24 0.260 2.312 -4.579 188 HD21 LEU 24 HD21 LEU 24 0.012 -0.100 -2.791 189 HD22 LEU 24 HD22 LEU 24 0.931 0.466 -1.397 190 HD23 LEU 24 HD23 LEU 24 1.556 0.721 -3.025 191 H ALA 25 HN ALA 25 1.225 5.354 0.255 192 HA ALA 25 HA ALA 25 3.714 6.440 -0.502 193 HB1 ALA 25 HB1 ALA 25 3.138 8.299 0.988 194 HB2 ALA 25 HB2 ALA 25 1.810 7.345 1.652 195 HB3 ALA 25 HB3 ALA 25 1.780 7.843 -0.040 196 H LYS 26 HN LYS 26 2.749 4.446 2.083 197 HA LYS 26 HA LYS 26 5.139 4.939 3.669 198 HB2 LYS 26 HB2 LYS 26 2.887 2.939 4.004 199 HB3 LYS 26 HB1 LYS 26 4.196 3.187 5.149 200 HG2 LYS 26 HG2 LYS 26 2.314 5.386 4.358 201 HG3 LYS 26 HG1 LYS 26 1.973 4.272 5.683 202 HD2 LYS 26 HD2 LYS 26 4.464 5.961 5.495 203 HD3 LYS 26 HD1 LYS 26 3.016 6.431 6.387 204 HE2 LYS 26 HE2 LYS 26 3.234 4.392 7.758 205 HE3 LYS 26 HE1 LYS 26 4.714 3.987 6.890 206 HZ1 LYS 26 HZ1 LYS 26 5.150 5.074 9.015 207 HZ2 LYS 26 HZ2 LYS 26 4.306 6.444 8.501 208 HZ3 LYS 26 HZ3 LYS 26 5.733 5.990 7.720 209 HN1 0A1 27 HN 0A1 27 3.588 2.271 1.930 210 HA 0A1 27 HA 0A1 27 5.623 0.386 2.273 211 HBC1 0A1 27 HB1 0A1 27 3.503 0.629 0.135 212 HBC2 0A1 27 HB2 0A1 27 3.418 -0.319 1.614 213 HD1 0A1 27 HD1 0A1 27 5.413 -2.085 1.852 214 HD2 0A1 27 HD2 0A1 27 3.975 -0.498 -1.821 215 HE1 0A1 27 HE1 0A1 27 6.352 -4.029 0.662 216 HE2 0A1 27 HE2 0A1 27 4.900 -2.423 -3.023 217 HMC1 0A1 27 HM1 0A1 27 5.376 -5.764 -3.275 218 HMC2 0A1 27 HM2 0A1 27 5.987 -4.255 -3.958 219 HMC3 0A1 27 HM3 0A1 27 4.488 -4.255 -3.038 220 H GLN 28 HN GLN 28 4.914 2.359 -0.625 221 HA GLN 28 HA GLN 28 7.119 1.359 -2.078 222 HB2 GLN 28 HB2 GLN 28 5.384 3.789 -2.447 223 HB3 GLN 28 HB1 GLN 28 6.674 3.366 -3.568 224 HG2 GLN 28 HG2 GLN 28 5.612 1.249 -4.046 225 HG3 GLN 28 HG1 GLN 28 4.354 1.585 -2.859 226 HE21 GLN 28 HE21 GLN 28 2.784 1.345 -4.481 227 HE22 GLN 28 HE22 GLN 28 2.490 2.597 -5.635 228 H LYS 29 HN LYS 29 6.791 3.991 0.170 229 HA LYS 29 HA LYS 29 9.151 5.378 -0.454 230 HB2 LYS 29 HB2 LYS 29 7.349 6.295 0.940 231 HB3 LYS 29 HB1 LYS 29 7.703 5.104 2.183 232 HG2 LYS 29 HG2 LYS 29 9.889 6.063 2.522 233 HG3 LYS 29 HG1 LYS 29 9.603 7.216 1.221 234 HD2 LYS 29 HD2 LYS 29 7.968 7.026 3.748 235 HD3 LYS 29 HD1 LYS 29 9.263 8.191 3.474 236 HE2 LYS 29 HE2 LYS 29 6.731 7.949 1.849 237 HE3 LYS 29 HE1 LYS 29 7.057 9.177 3.068 238 HZ1 LYS 29 HZ1 LYS 29 7.469 10.056 0.884 239 HZ2 LYS 29 HZ2 LYS 29 8.537 8.797 0.522 240 HZ3 LYS 29 HZ3 LYS 29 8.937 9.928 1.713 241 H ASP 30 HN ASP 30 8.464 2.972 2.084 242 HA ASP 30 HA ASP 30 11.169 2.654 2.874 243 HB2 ASP 30 HB2 ASP 30 9.097 2.025 4.206 244 HB3 ASP 30 HB1 ASP 30 8.978 0.597 3.184 245 H LEU 31 HN LEU 31 9.166 1.187 0.447 246 HA LEU 31 HA LEU 31 10.751 -1.011 -0.258 247 HB2 LEU 31 HB2 LEU 31 8.397 -0.568 -0.967 248 HB3 LEU 31 HB1 LEU 31 9.001 0.666 -2.051 249 HG LEU 31 HG LEU 31 10.359 -1.192 -3.161 250 HD11 LEU 31 HD11 LEU 31 9.385 -3.448 -2.914 251 HD12 LEU 31 HD12 LEU 31 8.426 -2.854 -1.558 252 HD13 LEU 31 HD13 LEU 31 10.185 -2.877 -1.452 253 HD21 LEU 31 HD21 LEU 31 8.452 -1.881 -4.522 254 HD22 LEU 31 HD22 LEU 31 8.407 -0.152 -4.177 255 HD23 LEU 31 HD23 LEU 31 7.348 -1.254 -3.297 256 H ALA 32 HN ALA 32 10.925 2.371 -1.144 257 HA ALA 32 HA ALA 32 12.725 2.150 -3.293 258 HB1 ALA 32 HB1 ALA 32 13.189 4.511 -2.932 259 HB2 ALA 32 HB2 ALA 32 12.407 4.434 -1.354 260 HB3 ALA 32 HB3 ALA 32 11.460 4.187 -2.820 261 H ASP 33 HN ASP 33 13.224 2.206 0.178 262 HA ASP 33 HA ASP 33 16.097 2.383 -0.044 263 HB2 ASP 33 HB2 ASP 33 14.869 3.270 1.933 264 HB3 ASP 33 HB1 ASP 33 14.406 1.624 2.351 265 HN1 0A1 34 HN 0A1 34 13.660 -0.068 0.252 266 HA 0A1 34 HA 0A1 34 15.264 -2.323 0.747 267 HBC1 0A1 34 HB1 0A1 34 12.627 -1.951 -0.644 268 HBC2 0A1 34 HB2 0A1 34 12.912 -2.523 0.992 269 HD1 0A1 34 HD1 0A1 34 12.009 -3.517 -2.189 270 HD2 0A1 34 HD2 0A1 34 14.492 -4.719 1.043 271 HE1 0A1 34 HE1 0A1 34 11.960 -5.821 -3.022 272 HE2 0A1 34 HE2 0A1 34 14.459 -7.021 0.226 273 HMC1 0A1 34 HM1 0A1 34 13.344 -8.635 -0.040 274 HMC2 0A1 34 HM2 0A1 34 14.813 -8.690 -1.017 275 HMC3 0A1 34 HM3 0A1 34 13.502 -9.815 -1.346 276 HN1 NH2 35 HN1 NH2 35 14.467 -1.001 -1.692 277 HN2 NH2 35 HN2 NH2 35 15.635 -2.149 -2.243 Start of MODEL 20 1 H1 ACE 0 HA1 ACE 0 14.303 -7.794 3.100 2 H2 ACE 0 HA2 ACE 0 13.502 -8.630 1.773 3 H3 ACE 0 HA3 ACE 0 12.762 -8.662 3.372 4 HA PRO 1 HA PRO 1 11.105 -5.031 0.821 5 HB2 PRO 1 HB2 PRO 1 8.545 -6.006 0.625 6 HB3 PRO 1 HB1 PRO 1 9.778 -6.216 -0.630 7 HG2 PRO 1 HG2 PRO 1 8.837 -8.133 1.428 8 HG3 PRO 1 HG1 PRO 1 9.312 -8.421 -0.256 9 HD2 PRO 1 HD2 PRO 1 10.925 -8.986 1.852 10 HD3 PRO 1 HD1 PRO 1 11.537 -8.535 0.249 11 HA PRO 2 HA PRO 2 9.170 -3.529 4.545 12 HB2 PRO 2 HB2 PRO 2 7.744 -1.442 3.562 13 HB3 PRO 2 HB1 PRO 2 9.512 -1.415 3.680 14 HG2 PRO 2 HG2 PRO 2 7.792 -1.797 1.309 15 HG3 PRO 2 HG1 PRO 2 9.374 -1.013 1.452 16 HD2 PRO 2 HD2 PRO 2 8.930 -3.575 0.482 17 HD3 PRO 2 HD1 PRO 2 10.484 -2.940 1.047 18 H THR 3 HN THR 3 6.917 -2.791 5.342 19 HA THR 3 HA THR 3 5.127 -4.921 5.105 20 HB THR 3 HB THR 3 3.492 -3.318 6.213 21 HG1 THR 3 HG1 THR 3 4.674 -1.433 5.291 22 HG21 THR 3 HG21 THR 3 4.896 -4.844 7.504 23 HG22 THR 3 HG22 THR 3 4.718 -3.299 8.336 24 HG23 THR 3 HG23 THR 3 6.211 -3.669 7.474 25 H LYS 4 HN LYS 4 4.073 -5.459 3.296 26 HA LYS 4 HA LYS 4 3.161 -3.356 1.501 27 HB2 LYS 4 HB2 LYS 4 2.685 -5.198 -0.070 28 HB3 LYS 4 HB1 LYS 4 4.363 -5.133 0.436 29 HG2 LYS 4 HG2 LYS 4 3.664 -6.907 2.174 30 HG3 LYS 4 HG1 LYS 4 2.256 -7.130 1.135 31 HD2 LYS 4 HD2 LYS 4 5.117 -7.265 0.215 32 HD3 LYS 4 HD1 LYS 4 4.126 -8.677 0.607 33 HE2 LYS 4 HE2 LYS 4 2.595 -8.146 -1.181 34 HE3 LYS 4 HE1 LYS 4 3.443 -6.635 -1.510 35 HZ1 LYS 4 HZ1 LYS 4 4.606 -9.350 -1.814 36 HZ2 LYS 4 HZ2 LYS 4 5.379 -7.890 -2.175 37 HZ3 LYS 4 HZ3 LYS 4 4.039 -8.383 -3.079 38 HA PRO 5 HA PRO 5 -0.939 -3.788 3.106 39 HB2 PRO 5 HB2 PRO 5 -2.175 -2.084 1.397 40 HB3 PRO 5 HB1 PRO 5 -1.130 -1.521 2.713 41 HG2 PRO 5 HG2 PRO 5 -0.580 -1.692 -0.186 42 HG3 PRO 5 HG1 PRO 5 -0.002 -0.522 1.013 43 HD2 PRO 5 HD2 PRO 5 1.461 -2.668 0.022 44 HD3 PRO 5 HD1 PRO 5 1.825 -1.763 1.500 45 H THR 6 HN THR 6 -2.759 -4.943 2.648 46 HA THR 6 HA THR 6 -2.597 -6.886 0.610 47 HB THR 6 HB THR 6 -3.739 -7.397 2.667 48 HG1 THR 6 HG1 THR 6 -4.573 -8.165 0.461 49 HG21 THR 6 HG21 THR 6 -4.597 -5.203 3.242 50 HG22 THR 6 HG22 THR 6 -5.909 -6.380 3.240 51 HG23 THR 6 HG23 THR 6 -5.725 -5.264 1.888 52 H LYS 7 HN LYS 7 -3.729 -7.158 -1.284 53 HA LYS 7 HA LYS 7 -4.305 -4.837 -2.777 54 HB2 LYS 7 HB2 LYS 7 -5.045 -7.715 -3.349 55 HB3 LYS 7 HB1 LYS 7 -5.065 -6.404 -4.519 56 HG2 LYS 7 HG2 LYS 7 -2.616 -7.424 -3.095 57 HG3 LYS 7 HG1 LYS 7 -3.090 -7.837 -4.743 58 HD2 LYS 7 HD2 LYS 7 -2.998 -5.399 -5.287 59 HD3 LYS 7 HD1 LYS 7 -2.321 -5.124 -3.682 60 HE2 LYS 7 HE2 LYS 7 -1.117 -6.890 -5.812 61 HE3 LYS 7 HE1 LYS 7 -0.584 -5.256 -5.421 62 HZ1 LYS 7 HZ1 LYS 7 0.817 -6.889 -4.356 63 HZ2 LYS 7 HZ2 LYS 7 -0.513 -7.595 -3.590 64 HZ3 LYS 7 HZ3 LYS 7 -0.039 -6.024 -3.184 65 HA PRO 8 HA PRO 8 -8.611 -4.456 -1.618 66 HB2 PRO 8 HB2 PRO 8 -9.114 -2.187 -2.974 67 HB3 PRO 8 HB1 PRO 8 -8.154 -2.187 -1.483 68 HG2 PRO 8 HG2 PRO 8 -7.262 -1.989 -4.300 69 HG3 PRO 8 HG1 PRO 8 -6.618 -1.196 -2.851 70 HD2 PRO 8 HD2 PRO 8 -5.520 -3.434 -4.056 71 HD3 PRO 8 HD1 PRO 8 -5.229 -2.926 -2.383 72 H GLY 9 HN GLY 9 -9.328 -6.312 -2.765 73 HA2 GLY 9 HA2 GLY 9 -10.073 -5.883 -5.571 74 HA3 GLY 9 HA1 GLY 9 -10.051 -7.430 -4.745 75 H ASP 10 HN ASP 10 -11.604 -7.620 -2.935 76 HA ASP 10 HA ASP 10 -14.214 -6.672 -3.801 77 HB2 ASP 10 HB2 ASP 10 -14.018 -9.040 -3.286 78 HB3 ASP 10 HB1 ASP 10 -13.409 -8.668 -1.676 79 H ASN 11 HN ASN 11 -11.852 -6.018 -1.466 80 HA ASN 11 HA ASN 11 -13.707 -4.526 0.242 81 HB2 ASN 11 HB2 ASN 11 -10.782 -5.208 0.648 82 HB3 ASN 11 HB1 ASN 11 -11.797 -4.353 1.803 83 HD21 ASN 11 HD21 ASN 11 -13.306 -5.479 2.991 84 HD22 ASN 11 HD22 ASN 11 -13.320 -7.208 3.075 85 H ALA 12 HN ALA 12 -12.778 -3.762 -2.492 86 HA ALA 12 HA ALA 12 -10.862 -1.638 -2.170 87 HB1 ALA 12 HB1 ALA 12 -11.133 -1.313 -4.552 88 HB2 ALA 12 HB2 ALA 12 -12.530 -2.388 -4.554 89 HB3 ALA 12 HB3 ALA 12 -10.928 -3.024 -4.182 90 H THR 13 HN THR 13 -13.382 -1.362 -0.719 91 HA THR 13 HA THR 13 -15.058 0.590 -1.810 92 HB THR 13 HB THR 13 -15.404 1.293 0.616 93 HG1 THR 13 HG1 THR 13 -14.102 -1.047 1.417 94 HG21 THR 13 HG21 THR 13 -16.869 -0.302 -0.478 95 HG22 THR 13 HG22 THR 13 -16.598 -0.764 1.201 96 HG23 THR 13 HG23 THR 13 -15.755 -1.616 -0.095 97 HA PRO 14 HA PRO 14 -12.736 4.311 -2.192 98 HB2 PRO 14 HB2 PRO 14 -14.867 5.593 -0.537 99 HB3 PRO 14 HB1 PRO 14 -14.233 6.069 -2.124 100 HG2 PRO 14 HG2 PRO 14 -16.600 4.907 -1.906 101 HG3 PRO 14 HG1 PRO 14 -15.512 4.538 -3.259 102 HD2 PRO 14 HD2 PRO 14 -16.168 2.897 -0.871 103 HD3 PRO 14 HD1 PRO 14 -15.770 2.388 -2.522 104 H GLU 15 HN GLU 15 -14.113 3.633 1.002 105 HA GLU 15 HA GLU 15 -12.387 5.371 2.417 106 HB2 GLU 15 HB2 GLU 15 -14.077 3.056 3.309 107 HB3 GLU 15 HB1 GLU 15 -13.167 4.069 4.415 108 HG2 GLU 15 HG2 GLU 15 -15.427 4.891 2.616 109 HG3 GLU 15 HG1 GLU 15 -15.406 4.857 4.378 110 H LYS 16 HN LYS 16 -12.240 1.904 1.707 111 HA LYS 16 HA LYS 16 -9.827 1.597 3.275 112 HB2 LYS 16 HB2 LYS 16 -11.627 -0.183 2.966 113 HB3 LYS 16 HB1 LYS 16 -10.980 -0.413 1.349 114 HG2 LYS 16 HG2 LYS 16 -8.812 -1.012 2.277 115 HG3 LYS 16 HG1 LYS 16 -9.429 -0.745 3.910 116 HD2 LYS 16 HD2 LYS 16 -11.145 -2.500 3.466 117 HD3 LYS 16 HD1 LYS 16 -10.338 -2.831 1.933 118 HE2 LYS 16 HE2 LYS 16 -9.080 -3.048 4.664 119 HE3 LYS 16 HE1 LYS 16 -9.664 -4.400 3.696 120 HZ1 LYS 16 HZ1 LYS 16 -7.483 -2.542 2.919 121 HZ2 LYS 16 HZ2 LYS 16 -8.029 -3.859 2.011 122 HZ3 LYS 16 HZ3 LYS 16 -7.275 -4.113 3.501 123 H LEU 17 HN LEU 17 -10.744 2.090 -0.026 124 HA LEU 17 HA LEU 17 -8.354 1.378 -1.294 125 HB2 LEU 17 HB2 LEU 17 -10.494 1.785 -2.439 126 HB3 LEU 17 HB1 LEU 17 -10.369 3.489 -2.055 127 HG LEU 17 HG LEU 17 -8.322 3.613 -3.461 128 HD11 LEU 17 HD11 LEU 17 -8.034 1.722 -5.102 129 HD12 LEU 17 HD12 LEU 17 -9.040 0.748 -4.030 130 HD13 LEU 17 HD13 LEU 17 -7.503 1.394 -3.455 131 HD21 LEU 17 HD21 LEU 17 -10.489 4.262 -4.328 132 HD22 LEU 17 HD22 LEU 17 -10.822 2.594 -4.793 133 HD23 LEU 17 HD23 LEU 17 -9.528 3.491 -5.589 134 H ALA 18 HN ALA 18 -9.453 4.499 0.015 135 HA ALA 18 HA ALA 18 -7.096 5.934 -0.626 136 HB1 ALA 18 HB1 ALA 18 -9.067 6.447 1.605 137 HB2 ALA 18 HB2 ALA 18 -9.213 7.036 -0.051 138 HB3 ALA 18 HB3 ALA 18 -7.890 7.596 0.971 139 H LYS 19 HN LYS 19 -8.070 4.006 2.149 140 HA LYS 19 HA LYS 19 -5.852 4.522 3.802 141 HB2 LYS 19 HB2 LYS 19 -7.867 3.436 4.640 142 HB3 LYS 19 HB1 LYS 19 -7.600 2.063 3.576 143 HG2 LYS 19 HG2 LYS 19 -5.567 1.501 4.791 144 HG3 LYS 19 HG1 LYS 19 -5.808 2.895 5.848 145 HD2 LYS 19 HD2 LYS 19 -7.886 1.946 6.663 146 HD3 LYS 19 HD1 LYS 19 -7.723 0.583 5.555 147 HE2 LYS 19 HE2 LYS 19 -7.036 -0.010 7.828 148 HE3 LYS 19 HE1 LYS 19 -5.696 -0.123 6.690 149 HZ1 LYS 19 HZ1 LYS 19 -4.906 2.021 7.462 150 HZ2 LYS 19 HZ2 LYS 19 -5.025 0.933 8.748 151 HZ3 LYS 19 HZ3 LYS 19 -6.196 2.137 8.549 152 HN1 0A1 20 HN 0A1 20 -6.429 2.141 1.266 153 HA 0A1 20 HA 0A1 20 -4.004 0.735 1.446 154 HBC1 0A1 20 HB1 0A1 20 -5.781 1.289 -0.945 155 HBC2 0A1 20 HB2 0A1 20 -5.899 -0.086 0.142 156 HD1 0A1 20 HD1 0A1 20 -4.626 1.037 -2.939 157 HD2 0A1 20 HD2 0A1 20 -3.759 -1.593 0.284 158 HE1 0A1 20 HE1 0A1 20 -3.134 -0.248 -4.402 159 HE2 0A1 20 HE2 0A1 20 -2.262 -2.890 -1.166 160 HMC1 0A1 20 HM1 0A1 20 -1.975 -3.237 -5.555 161 HMC2 0A1 20 HM2 0A1 20 -1.575 -1.518 -5.539 162 HMC3 0A1 20 HM3 0A1 20 -3.197 -2.043 -5.106 163 H GLN 21 HN GLN 21 -4.929 3.588 -0.429 164 HA GLN 21 HA GLN 21 -2.471 4.008 -1.726 165 HB2 GLN 21 HB2 GLN 21 -4.594 5.990 -0.899 166 HB3 GLN 21 HB1 GLN 21 -3.275 6.344 -2.002 167 HG2 GLN 21 HG2 GLN 21 -4.123 4.583 -3.513 168 HG3 GLN 21 HG1 GLN 21 -5.486 4.353 -2.418 169 HE21 GLN 21 HE21 GLN 21 -6.991 4.936 -3.969 170 HE22 GLN 21 HE22 GLN 21 -7.191 6.571 -4.493 171 H ALA 22 HN ALA 22 -3.742 5.198 1.340 172 HA ALA 22 HA ALA 22 -1.593 6.884 2.000 173 HB1 ALA 22 HB1 ALA 22 -2.451 6.791 4.285 174 HB2 ALA 22 HB2 ALA 22 -3.468 5.415 3.851 175 HB3 ALA 22 HB3 ALA 22 -3.760 6.995 3.121 176 H ASP 23 HN ASP 23 -2.115 3.440 2.521 177 HA ASP 23 HA ASP 23 0.207 3.111 4.159 178 HB2 ASP 23 HB2 ASP 23 -1.864 1.574 4.046 179 HB3 ASP 23 HB1 ASP 23 -1.100 0.883 2.619 180 H LEU 24 HN LEU 24 -0.522 2.921 0.750 181 HA LEU 24 HA LEU 24 1.908 1.830 -0.149 182 HB2 LEU 24 HB2 LEU 24 -0.002 3.747 -1.467 183 HB3 LEU 24 HB1 LEU 24 1.396 3.074 -2.282 184 HG LEU 24 HG LEU 24 -0.949 1.507 -1.205 185 HD11 LEU 24 HD11 LEU 24 -1.484 2.797 -3.192 186 HD12 LEU 24 HD12 LEU 24 -1.409 1.076 -3.568 187 HD13 LEU 24 HD13 LEU 24 -0.073 2.135 -4.017 188 HD21 LEU 24 HD21 LEU 24 1.490 0.583 -2.727 189 HD22 LEU 24 HD22 LEU 24 0.089 -0.411 -2.321 190 HD23 LEU 24 HD23 LEU 24 1.121 0.225 -1.040 191 H ALA 25 HN ALA 25 1.023 5.042 0.891 192 HA ALA 25 HA ALA 25 3.208 6.462 -0.141 193 HB1 ALA 25 HB1 ALA 25 2.717 8.131 1.589 194 HB2 ALA 25 HB2 ALA 25 1.652 6.974 2.388 195 HB3 ALA 25 HB3 ALA 25 1.250 7.575 0.781 196 H LYS 26 HN LYS 26 2.890 4.376 2.586 197 HA LYS 26 HA LYS 26 5.529 5.017 3.620 198 HB2 LYS 26 HB2 LYS 26 3.484 2.961 4.480 199 HB3 LYS 26 HB1 LYS 26 4.986 3.297 5.322 200 HG2 LYS 26 HG2 LYS 26 4.252 5.506 5.889 201 HG3 LYS 26 HG1 LYS 26 2.817 5.336 4.876 202 HD2 LYS 26 HD2 LYS 26 3.416 3.630 7.295 203 HD3 LYS 26 HD1 LYS 26 2.365 5.047 7.306 204 HE2 LYS 26 HE2 LYS 26 0.908 3.988 5.665 205 HE3 LYS 26 HE1 LYS 26 1.961 2.577 5.622 206 HZ1 LYS 26 HZ1 LYS 26 1.465 2.260 8.009 207 HZ2 LYS 26 HZ2 LYS 26 0.104 2.116 7.016 208 HZ3 LYS 26 HZ3 LYS 26 0.345 3.525 7.919 209 HN1 0A1 27 HN 0A1 27 3.807 2.311 2.132 210 HA 0A1 27 HA 0A1 27 5.955 0.493 2.128 211 HBC1 0A1 27 HB1 0A1 27 3.459 0.651 0.440 212 HBC2 0A1 27 HB2 0A1 27 3.714 -0.317 1.885 213 HD1 0A1 27 HD1 0A1 27 3.541 -0.447 -1.575 214 HD2 0A1 27 HD2 0A1 27 5.810 -1.994 1.669 215 HE1 0A1 27 HE1 0A1 27 4.236 -2.327 -2.974 216 HE2 0A1 27 HE2 0A1 27 6.518 -3.897 0.277 217 HMC1 0A1 27 HM1 0A1 27 4.750 -5.628 -3.400 218 HMC2 0A1 27 HM2 0A1 27 5.145 -4.080 -4.151 219 HMC3 0A1 27 HM3 0A1 27 3.885 -4.163 -2.925 220 H GLN 28 HN GLN 28 4.662 2.458 -0.570 221 HA GLN 28 HA GLN 28 6.426 1.399 -2.483 222 HB2 GLN 28 HB2 GLN 28 4.851 3.969 -2.465 223 HB3 GLN 28 HB1 GLN 28 5.741 3.383 -3.862 224 HG2 GLN 28 HG2 GLN 28 4.371 1.366 -3.889 225 HG3 GLN 28 HG1 GLN 28 3.478 1.956 -2.490 226 HE21 GLN 28 HE21 GLN 28 2.558 1.290 -5.179 227 HE22 GLN 28 HE22 GLN 28 1.782 2.717 -5.780 228 H LYS 29 HN LYS 29 6.783 4.051 -0.256 229 HA LYS 29 HA LYS 29 8.908 5.384 -1.501 230 HB2 LYS 29 HB2 LYS 29 7.669 6.425 0.284 231 HB3 LYS 29 HB1 LYS 29 8.105 5.138 1.399 232 HG2 LYS 29 HG2 LYS 29 10.410 5.824 1.344 233 HG3 LYS 29 HG1 LYS 29 10.039 7.062 0.145 234 HD2 LYS 29 HD2 LYS 29 8.614 8.215 1.738 235 HD3 LYS 29 HD1 LYS 29 8.888 6.945 2.930 236 HE2 LYS 29 HE2 LYS 29 11.027 8.724 1.768 237 HE3 LYS 29 HE1 LYS 29 10.255 8.963 3.334 238 HZ1 LYS 29 HZ1 LYS 29 11.111 6.802 4.030 239 HZ2 LYS 29 HZ2 LYS 29 12.365 7.844 3.582 240 HZ3 LYS 29 HZ3 LYS 29 11.880 6.609 2.536 241 H ASP 30 HN ASP 30 8.981 3.091 1.224 242 HA ASP 30 HA ASP 30 11.797 2.763 1.130 243 HB2 ASP 30 HB2 ASP 30 10.399 2.364 3.154 244 HB3 ASP 30 HB1 ASP 30 9.751 0.922 2.379 245 H LEU 31 HN LEU 31 9.099 1.075 -0.319 246 HA LEU 31 HA LEU 31 10.460 -1.203 -1.230 247 HB2 LEU 31 HB2 LEU 31 7.976 -0.858 -1.099 248 HB3 LEU 31 HB1 LEU 31 8.087 0.189 -2.485 249 HG LEU 31 HG LEU 31 7.236 -2.186 -2.836 250 HD11 LEU 31 HD11 LEU 31 8.335 -2.377 -5.007 251 HD12 LEU 31 HD12 LEU 31 9.507 -1.158 -4.505 252 HD13 LEU 31 HD13 LEU 31 7.804 -0.732 -4.660 253 HD21 LEU 31 HD21 LEU 31 8.807 -3.948 -3.098 254 HD22 LEU 31 HD22 LEU 31 9.035 -3.267 -1.490 255 HD23 LEU 31 HD23 LEU 31 10.165 -2.872 -2.786 256 H ALA 32 HN ALA 32 10.102 2.029 -2.550 257 HA ALA 32 HA ALA 32 11.225 1.539 -5.093 258 HB1 ALA 32 HB1 ALA 32 9.933 3.561 -4.517 259 HB2 ALA 32 HB2 ALA 32 11.489 3.935 -5.254 260 HB3 ALA 32 HB3 ALA 32 11.275 4.105 -3.511 261 H ASP 33 HN ASP 33 12.634 2.318 -1.962 262 HA ASP 33 HA ASP 33 15.294 2.616 -3.025 263 HB2 ASP 33 HB2 ASP 33 14.523 3.818 -0.975 264 HB3 ASP 33 HB1 ASP 33 14.450 2.270 -0.140 265 HN1 0A1 34 HN 0A1 34 13.316 0.050 -1.918 266 HA 0A1 34 HA 0A1 34 15.420 -1.824 -1.417 267 HBC1 0A1 34 HB1 0A1 34 12.476 -2.217 -1.942 268 HBC2 0A1 34 HB2 0A1 34 13.263 -2.171 -0.372 269 HD1 0A1 34 HD1 0A1 34 11.888 -4.305 -2.724 270 HD2 0A1 34 HD2 0A1 34 15.300 -3.950 -0.211 271 HE1 0A1 34 HE1 0A1 34 12.216 -6.731 -2.843 272 HE2 0A1 34 HE2 0A1 34 15.640 -6.375 -0.314 273 HMC1 0A1 34 HM1 0A1 34 12.951 -9.750 -1.504 274 HMC2 0A1 34 HM2 0A1 34 12.940 -8.936 -3.071 275 HMC3 0A1 34 HM3 0A1 34 12.113 -8.208 -1.700 276 HN1 NH2 35 HN1 NH2 35 16.362 -1.832 -2.930 277 HN2 NH2 35 HN2 NH2 35 16.728 -2.374 -4.529
Contact the webmaster for help, if required. Sunday, May 19, 2024 3:47:23 PM GMT (wattos1)