NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
621543 | 5woc | 30319 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 SER 1 HN SER 1 8.517 2.503 5.644 2 HA SER 1 HA SER 1 8.445 0.913 8.139 3 HB2 SER 1 HB2 SER 1 6.025 1.448 8.345 4 HB3 SER 1 HB1 SER 1 7.055 2.861 8.561 5 HG SER 1 HG SER 1 6.695 3.051 6.143 6 HA PRO 2 HA PRO 2 7.742 -1.552 4.207 7 HB2 PRO 2 HB2 PRO 2 9.126 -3.506 6.028 8 HB3 PRO 2 HB1 PRO 2 9.375 -3.212 4.292 9 HG2 PRO 2 HG2 PRO 2 11.121 -2.304 6.051 10 HG3 PRO 2 HG1 PRO 2 10.641 -1.297 4.668 11 HD2 PRO 2 HD2 PRO 2 9.771 -1.094 7.542 12 HD3 PRO 2 HD1 PRO 2 10.144 0.204 6.383 13 H GLU 3 HN GLU 3 7.367 -2.415 7.629 14 HA GLU 3 HA GLU 3 5.480 -4.507 7.293 15 HB2 GLU 3 HB2 GLU 3 6.058 -2.631 9.593 16 HB3 GLU 3 HB1 GLU 3 4.937 -3.994 9.700 17 HG2 GLU 3 HG2 GLU 3 6.671 -5.572 9.220 18 HG3 GLU 3 HG1 GLU 3 7.801 -4.289 8.778 19 H GLU 4 HN GLU 4 5.126 -0.999 7.752 20 HA GLU 4 HA GLU 4 2.293 -1.047 7.975 21 HB2 GLU 4 HB2 GLU 4 3.732 0.870 8.666 22 HB3 GLU 4 HB1 GLU 4 4.068 1.186 6.964 23 HG2 GLU 4 HG2 GLU 4 2.270 2.643 7.625 24 HG3 GLU 4 HG1 GLU 4 1.578 1.391 6.602 25 H ARG 5 HN ARG 5 4.552 -0.708 5.280 26 HA ARG 5 HA ARG 5 2.690 -0.208 3.232 27 HB2 ARG 5 HB2 ARG 5 4.954 0.206 2.745 28 HB3 ARG 5 HB1 ARG 5 5.468 -1.382 3.307 29 HG2 ARG 5 HG2 ARG 5 3.512 -1.393 1.035 30 HG3 ARG 5 HG1 ARG 5 5.105 -0.753 0.665 31 HD2 ARG 5 HD2 ARG 5 6.170 -2.802 1.503 32 HD3 ARG 5 HD1 ARG 5 4.611 -3.457 1.963 33 HE ARG 5 HE ARG 5 4.514 -2.810 -0.780 34 HH11 ARG 5 HH11 ARG 5 4.757 -4.489 -2.308 35 HH12 ARG 5 HH12 ARG 5 5.518 -5.972 -1.838 36 HH21 ARG 5 HH21 ARG 5 6.065 -4.964 1.436 37 HH22 ARG 5 HH22 ARG 5 6.258 -6.241 0.283 38 H ALA 6 HN ALA 6 4.019 -3.254 4.509 39 HA ALA 6 HA ALA 6 2.811 -4.970 2.651 40 HB1 ALA 6 HB1 ALA 6 4.526 -5.801 4.119 41 HB2 ALA 6 HB2 ALA 6 3.048 -6.698 4.465 42 HB3 ALA 6 HB3 ALA 6 3.569 -5.404 5.545 43 H GLN 7 HN GLN 7 1.625 -3.760 5.784 44 HA GLN 7 HA GLN 7 -0.828 -5.212 5.751 45 HB2 GLN 7 HB2 GLN 7 0.099 -4.129 7.773 46 HB3 GLN 7 HB1 GLN 7 -0.183 -2.547 7.047 47 HG2 GLN 7 HG2 GLN 7 -2.582 -2.954 6.973 48 HG3 GLN 7 HG1 GLN 7 -2.350 -4.602 7.562 49 HE21 GLN 7 HE21 GLN 7 -3.992 -2.795 9.011 50 HE22 GLN 7 HE22 GLN 7 -3.215 -2.405 10.476 51 H LEU 8 HN LEU 8 0.044 -1.949 4.618 52 HA LEU 8 HA LEU 8 -2.559 -1.223 3.785 53 HB2 LEU 8 HB2 LEU 8 0.152 -0.237 2.939 54 HB3 LEU 8 HB1 LEU 8 -1.361 0.472 2.379 55 HG LEU 8 HG LEU 8 -0.634 0.149 5.305 56 HD11 LEU 8 HD11 LEU 8 -0.312 2.670 5.137 57 HD12 LEU 8 HD12 LEU 8 -0.294 2.453 3.388 58 HD13 LEU 8 HD13 LEU 8 0.937 1.680 4.384 59 HD21 LEU 8 HD21 LEU 8 -2.454 2.124 5.281 60 HD22 LEU 8 HD22 LEU 8 -2.941 0.436 5.330 61 HD23 LEU 8 HD23 LEU 8 -2.969 1.314 3.802 62 H CYS 9 HN CYS 9 0.115 -2.845 2.149 63 HA CYS 9 HA CYS 9 -0.937 -2.851 -0.453 64 HB2 CYS 9 HB2 CYS 9 1.095 -4.414 1.039 65 HB3 CYS 9 HB1 CYS 9 0.431 -5.219 -0.382 66 H THR 10 HN THR 10 -1.478 -5.030 2.279 67 HA THR 10 HA THR 10 -3.036 -6.958 0.908 68 HB THR 10 HB THR 10 -3.150 -6.034 3.768 69 HG1 THR 10 HG1 THR 10 -1.345 -7.054 3.894 70 HG21 THR 10 HG21 THR 10 -4.003 -8.430 4.079 71 HG22 THR 10 HG22 THR 10 -4.325 -8.407 2.344 72 HG23 THR 10 HG23 THR 10 -5.135 -7.257 3.408 73 H ALA 11 HN ALA 11 -3.941 -3.993 2.668 74 HA ALA 11 HA ALA 11 -6.728 -4.267 2.277 75 HB1 ALA 11 HB1 ALA 11 -5.978 -2.681 3.898 76 HB2 ALA 11 HB2 ALA 11 -6.728 -1.747 2.604 77 HB3 ALA 11 HB3 ALA 11 -4.971 -1.848 2.713 78 H ALA 12 HN ALA 12 -4.218 -2.587 0.385 79 HA ALA 12 HA ALA 12 -5.985 -1.603 -1.610 80 HB1 ALA 12 HB1 ALA 12 -4.091 -0.778 -2.639 81 HB2 ALA 12 HB2 ALA 12 -3.149 -2.236 -2.320 82 HB3 ALA 12 HB3 ALA 12 -3.427 -1.069 -1.033 83 H GLU 13 HN GLU 13 -3.985 -4.510 -1.390 84 HA GLU 13 HA GLU 13 -4.572 -5.510 -3.965 85 HB2 GLU 13 HB2 GLU 13 -2.657 -6.268 -2.630 86 HB3 GLU 13 HB1 GLU 13 -3.756 -6.985 -1.435 87 HG2 GLU 13 HG2 GLU 13 -4.659 -8.496 -3.163 88 HG3 GLU 13 HG1 GLU 13 -3.637 -7.743 -4.384 89 H LYS 14 HN LYS 14 -6.010 -6.120 -0.783 90 HA LYS 14 HA LYS 14 -7.932 -8.010 -1.679 91 HB2 LYS 14 HB2 LYS 14 -7.260 -7.796 0.676 92 HB3 LYS 14 HB1 LYS 14 -7.977 -6.188 0.745 93 HG2 LYS 14 HG2 LYS 14 -10.193 -7.159 0.205 94 HG3 LYS 14 HG1 LYS 14 -9.463 -8.763 0.114 95 HD2 LYS 14 HD2 LYS 14 -8.796 -8.593 2.485 96 HD3 LYS 14 HD1 LYS 14 -9.528 -6.990 2.574 97 HE2 LYS 14 HE2 LYS 14 -11.097 -8.653 3.449 98 HE3 LYS 14 HE1 LYS 14 -11.719 -7.986 1.939 99 HZ1 LYS 14 HZ1 LYS 14 -10.017 -10.247 1.524 100 HZ2 LYS 14 HZ2 LYS 14 -11.589 -9.954 0.948 101 HZ3 LYS 14 HZ3 LYS 14 -11.358 -10.628 2.490 102 H ALA 15 HN ALA 15 -8.008 -4.489 -1.240 103 HA ALA 15 HA ALA 15 -10.740 -4.109 -1.776 104 HB1 ALA 15 HB1 ALA 15 -10.069 -1.776 -2.336 105 HB2 ALA 15 HB2 ALA 15 -8.381 -2.279 -2.259 106 HB3 ALA 15 HB3 ALA 15 -9.385 -2.337 -0.811 107 H ASP 16 HN ASP 16 -7.938 -4.288 -3.903 108 HA ASP 16 HA ASP 16 -9.238 -3.556 -6.302 109 HB2 ASP 16 HB2 ASP 16 -6.783 -3.662 -6.067 110 HB3 ASP 16 HB1 ASP 16 -6.882 -5.419 -5.929 111 H GLU 17 HN GLU 17 -8.773 -6.671 -4.694 112 HA GLU 17 HA GLU 17 -9.858 -8.317 -6.710 113 HB2 GLU 17 HB2 GLU 17 -9.689 -8.632 -3.708 114 HB3 GLU 17 HB1 GLU 17 -10.271 -9.905 -4.777 115 HG2 GLU 17 HG2 GLU 17 -8.148 -9.910 -5.987 116 HG3 GLU 17 HG1 GLU 17 -7.562 -8.568 -5.005 117 H LEU 18 HN LEU 18 -11.351 -6.583 -4.007 118 HA LEU 18 HA LEU 18 -13.949 -7.652 -4.275 119 HB2 LEU 18 HB2 LEU 18 -12.975 -5.016 -3.191 120 HB3 LEU 18 HB1 LEU 18 -14.645 -5.565 -3.068 121 HG LEU 18 HG LEU 18 -12.258 -7.123 -2.027 122 HD11 LEU 18 HD11 LEU 18 -12.822 -6.326 0.158 123 HD12 LEU 18 HD12 LEU 18 -14.301 -5.573 -0.435 124 HD13 LEU 18 HD13 LEU 18 -12.734 -4.906 -0.881 125 HD21 LEU 18 HD21 LEU 18 -15.230 -7.583 -2.087 126 HD22 LEU 18 HD22 LEU 18 -14.341 -8.118 -0.663 127 HD23 LEU 18 HD23 LEU 18 -13.910 -8.740 -2.249 128 H GLY 19 HN GLY 19 -12.374 -4.840 -5.738 129 HA2 GLY 19 HA2 GLY 19 -13.014 -4.393 -8.103 130 HA3 GLY 19 HA1 GLY 19 -14.690 -4.547 -7.586 131 H1 SER 1 HN SER 1 -11.808 -2.771 -6.398 132 HA SER 1 HA SER 1 -13.249 -0.231 -6.705 133 HB2 SER 1 HB2 SER 1 -12.612 0.428 -4.385 134 HB3 SER 1 HB1 SER 1 -13.787 -0.883 -4.430 135 HG SER 1 HG SER 1 -11.734 -2.234 -4.407 136 HA PRO 2 HA PRO 2 -8.759 -0.297 -8.081 137 HB2 PRO 2 HB2 PRO 2 -10.057 1.623 -9.996 138 HB3 PRO 2 HB1 PRO 2 -8.855 0.353 -10.314 139 HG2 PRO 2 HG2 PRO 2 -11.384 -0.018 -10.979 140 HG3 PRO 2 HG1 PRO 2 -10.446 -1.343 -10.259 141 HD2 PRO 2 HD2 PRO 2 -12.518 0.417 -8.971 142 HD3 PRO 2 HD1 PRO 2 -12.230 -1.326 -8.755 143 H GLU 3 HN GLU 3 -11.055 2.386 -7.717 144 HA GLU 3 HA GLU 3 -9.165 4.465 -7.356 145 HB2 GLU 3 HB2 GLU 3 -12.028 4.133 -6.440 146 HB3 GLU 3 HB1 GLU 3 -11.106 5.629 -6.247 147 HG2 GLU 3 HG2 GLU 3 -10.814 5.858 -8.612 148 HG3 GLU 3 HG1 GLU 3 -11.441 4.233 -8.908 149 H GLU 4 HN GLU 4 -10.780 2.270 -5.072 150 HA GLU 4 HA GLU 4 -9.752 3.514 -2.734 151 HB2 GLU 4 HB2 GLU 4 -11.672 1.925 -2.756 152 HB3 GLU 4 HB1 GLU 4 -10.547 0.621 -3.136 153 HG2 GLU 4 HG2 GLU 4 -10.901 0.598 -0.755 154 HG3 GLU 4 HG1 GLU 4 -9.282 1.222 -1.036 155 H ARG 5 HN ARG 5 -8.624 0.902 -4.833 156 HA ARG 5 HA ARG 5 -6.366 0.128 -3.348 157 HB2 ARG 5 HB2 ARG 5 -7.071 -1.329 -5.053 158 HB3 ARG 5 HB1 ARG 5 -7.128 -0.047 -6.260 159 HG2 ARG 5 HG2 ARG 5 -4.443 -0.514 -5.015 160 HG3 ARG 5 HG1 ARG 5 -5.050 -1.822 -6.022 161 HD2 ARG 5 HD2 ARG 5 -5.397 -0.266 -7.897 162 HD3 ARG 5 HD1 ARG 5 -4.851 1.078 -6.913 163 HE ARG 5 HE ARG 5 -2.828 -0.887 -6.914 164 HH11 ARG 5 HH11 ARG 5 -1.026 -0.600 -8.285 165 HH12 ARG 5 HH12 ARG 5 -1.149 0.455 -9.653 166 HH21 ARG 5 HH21 ARG 5 -4.447 1.325 -9.023 167 HH22 ARG 5 HH22 ARG 5 -3.086 1.545 -10.071 168 H ALA 6 HN ALA 6 -6.773 2.565 -5.911 169 HA ALA 6 HA ALA 6 -4.074 3.274 -6.163 170 HB1 ALA 6 HB1 ALA 6 -5.671 4.037 -7.789 171 HB2 ALA 6 HB2 ALA 6 -4.984 5.462 -7.010 172 HB3 ALA 6 HB3 ALA 6 -6.593 4.897 -6.556 173 H GLN 7 HN GLN 7 -6.607 4.575 -4.034 174 HA GLN 7 HA GLN 7 -4.980 6.570 -2.813 175 HB2 GLN 7 HB2 GLN 7 -7.452 6.536 -2.665 176 HB3 GLN 7 HB1 GLN 7 -7.364 5.078 -1.678 177 HG2 GLN 7 HG2 GLN 7 -6.129 6.269 0.054 178 HG3 GLN 7 HG1 GLN 7 -6.068 7.719 -0.950 179 HE21 GLN 7 HE21 GLN 7 -7.276 7.770 1.642 180 HE22 GLN 7 HE22 GLN 7 -8.951 8.010 1.446 181 H LEU 8 HN LEU 8 -5.692 3.182 -1.943 182 HA LEU 8 HA LEU 8 -4.218 3.213 0.479 183 HB2 LEU 8 HB2 LEU 8 -5.048 0.960 -1.331 184 HB3 LEU 8 HB1 LEU 8 -4.228 0.718 0.210 185 HG LEU 8 HG LEU 8 -6.805 2.285 -0.096 186 HD11 LEU 8 HD11 LEU 8 -7.780 0.202 1.005 187 HD12 LEU 8 HD12 LEU 8 -6.274 -0.607 0.576 188 HD13 LEU 8 HD13 LEU 8 -7.318 0.041 -0.687 189 HD21 LEU 8 HD21 LEU 8 -6.778 1.506 2.481 190 HD22 LEU 8 HD22 LEU 8 -5.978 2.981 1.958 191 HD23 LEU 8 HD23 LEU 8 -5.036 1.514 2.213 192 H CYS 9 HN CYS 9 -3.366 2.470 -2.859 193 HA CYS 9 HA CYS 9 -0.797 1.424 -2.419 194 HB2 CYS 9 HB2 CYS 9 -2.295 2.576 -4.685 195 HB3 CYS 9 HB1 CYS 9 -0.549 2.753 -4.830 196 H THR 10 HN THR 10 -1.930 4.760 -2.718 197 HA THR 10 HA THR 10 0.605 6.023 -2.725 198 HB THR 10 HB THR 10 -2.038 6.976 -1.653 199 HG1 THR 10 HG1 THR 10 -2.516 7.049 -3.676 200 HG21 THR 10 HG21 THR 10 -0.999 9.238 -2.243 201 HG22 THR 10 HG22 THR 10 0.546 8.386 -2.271 202 HG23 THR 10 HG23 THR 10 -0.404 8.445 -0.786 203 H ALA 11 HN ALA 11 -1.608 5.167 -0.060 204 HA ALA 11 HA ALA 11 0.012 6.227 2.000 205 HB1 ALA 11 HB1 ALA 11 -2.267 5.671 2.496 206 HB2 ALA 11 HB2 ALA 11 -1.252 4.595 3.457 207 HB3 ALA 11 HB3 ALA 11 -2.030 3.998 1.990 208 H ALA 12 HN ALA 12 -0.189 2.969 0.567 209 HA ALA 12 HA ALA 12 1.803 1.813 2.232 210 HB1 ALA 12 HB1 ALA 12 1.512 -0.096 0.965 211 HB2 ALA 12 HB2 ALA 12 1.411 0.795 -0.556 212 HB3 ALA 12 HB3 ALA 12 0.030 0.755 0.534 213 H GLU 13 HN GLU 13 1.911 3.321 -0.969 214 HA GLU 13 HA GLU 13 4.657 2.847 -1.465 215 HB2 GLU 13 HB2 GLU 13 3.050 3.432 -3.231 216 HB3 GLU 13 HB1 GLU 13 2.836 5.043 -2.520 217 HG2 GLU 13 HG2 GLU 13 5.226 5.527 -2.892 218 HG3 GLU 13 HG1 GLU 13 5.476 3.903 -3.526 219 H LYS 14 HN LYS 14 2.912 5.612 -0.098 220 HA LYS 14 HA LYS 14 5.194 7.253 0.299 221 HB2 LYS 14 HB2 LYS 14 2.898 8.131 0.243 222 HB3 LYS 14 HB1 LYS 14 2.518 7.259 1.726 223 HG2 LYS 14 HG2 LYS 14 4.270 8.536 2.923 224 HG3 LYS 14 HG1 LYS 14 4.666 9.388 1.429 225 HD2 LYS 14 HD2 LYS 14 2.379 10.316 1.354 226 HD3 LYS 14 HD1 LYS 14 1.986 9.463 2.848 227 HE2 LYS 14 HE2 LYS 14 2.584 11.781 3.364 228 HE3 LYS 14 HE1 LYS 14 3.818 10.692 4.001 229 HZ1 LYS 14 HZ1 LYS 14 4.318 11.489 1.294 230 HZ2 LYS 14 HZ2 LYS 14 5.348 11.532 2.646 231 HZ3 LYS 14 HZ3 LYS 14 4.265 12.810 2.358 232 H ALA 15 HN ALA 15 3.497 4.919 2.364 233 HA ALA 15 HA ALA 15 4.943 5.388 4.730 234 HB1 ALA 15 HB1 ALA 15 4.185 3.113 5.376 235 HB2 ALA 15 HB2 ALA 15 3.636 2.853 3.722 236 HB3 ALA 15 HB3 ALA 15 2.876 4.093 4.719 237 H ASP 16 HN ASP 16 5.570 3.288 1.976 238 HA ASP 16 HA ASP 16 7.792 1.913 3.054 239 HB2 ASP 16 HB2 ASP 16 6.603 1.185 1.016 240 HB3 ASP 16 HB1 ASP 16 7.222 2.600 0.162 241 H GLU 17 HN GLU 17 7.495 4.931 1.232 242 HA GLU 17 HA GLU 17 10.245 5.460 0.900 243 HB2 GLU 17 HB2 GLU 17 7.837 7.281 1.065 244 HB3 GLU 17 HB1 GLU 17 9.454 7.859 0.678 245 HG2 GLU 17 HG2 GLU 17 9.558 6.374 -1.262 246 HG3 GLU 17 HG1 GLU 17 7.977 5.703 -0.855 247 H LEU 18 HN LEU 18 7.978 6.243 3.506 248 HA LEU 18 HA LEU 18 9.705 7.897 5.005 249 HB2 LEU 18 HB2 LEU 18 7.380 6.169 5.828 250 HB3 LEU 18 HB1 LEU 18 8.197 7.287 6.917 251 HG LEU 18 HG LEU 18 6.950 8.090 4.270 252 HD11 LEU 18 HD11 LEU 18 5.095 8.941 5.535 253 HD12 LEU 18 HD12 LEU 18 5.906 8.589 7.059 254 HD13 LEU 18 HD13 LEU 18 5.338 7.271 6.040 255 HD21 LEU 18 HD21 LEU 18 8.438 9.544 6.442 256 HD22 LEU 18 HD22 LEU 18 7.100 10.383 5.658 257 HD23 LEU 18 HD23 LEU 18 8.454 9.804 4.698 258 H GLY 19 HN GLY 19 9.154 4.404 5.025 259 HA2 GLY 19 HA2 GLY 19 11.206 3.042 5.416 260 HA3 GLY 19 HA1 GLY 19 11.519 4.080 6.802 261 HB11 B74 100 HB11 0AA 100 1.284 -4.857 -2.676 262 HB12 B74 100 HB12 0AA 100 -0.136 -3.825 -2.485 263 HG B74 100 HG 0AA 100 0.125 -1.339 -3.124 264 HE1 B74 100 HE1 0AA 100 2.578 -4.542 -4.608 265 HE2 B74 100 HE2 0AA 100 2.125 -0.932 -6.913 266 HZ B74 100 HZ 0AA 100 3.033 -3.236 -6.675 267 HB21 B74 100 HB21 0AA 100 0.750 0.807 -6.141 268 HB22 B74 100 HB22 0AA 100 1.069 1.100 -4.429 Start of MODEL 2 1 H1 SER 1 HN SER 1 8.417 2.545 5.660 2 HA SER 1 HA SER 1 7.921 1.103 8.172 3 HB2 SER 1 HB2 SER 1 5.667 2.416 6.651 4 HB3 SER 1 HB1 SER 1 5.613 1.667 8.246 5 HG SER 1 HG SER 1 7.351 3.389 8.655 6 HA PRO 2 HA PRO 2 7.911 -1.364 4.127 7 HB2 PRO 2 HB2 PRO 2 9.334 -3.208 6.021 8 HB3 PRO 2 HB1 PRO 2 9.697 -2.835 4.323 9 HG2 PRO 2 HG2 PRO 2 11.183 -1.825 6.258 10 HG3 PRO 2 HG1 PRO 2 10.744 -0.832 4.851 11 HD2 PRO 2 HD2 PRO 2 9.595 -0.764 7.636 12 HD3 PRO 2 HD1 PRO 2 9.946 0.575 6.526 13 H GLU 3 HN GLU 3 7.417 -2.412 7.482 14 HA GLU 3 HA GLU 3 5.738 -4.613 6.863 15 HB2 GLU 3 HB2 GLU 3 6.939 -4.383 9.013 16 HB3 GLU 3 HB1 GLU 3 5.891 -3.020 9.427 17 HG2 GLU 3 HG2 GLU 3 3.930 -4.414 9.349 18 HG3 GLU 3 HG1 GLU 3 4.865 -5.767 8.705 19 H GLU 4 HN GLU 4 5.094 -1.220 7.621 20 HA GLU 4 HA GLU 4 2.299 -1.470 7.877 21 HB2 GLU 4 HB2 GLU 4 3.585 0.537 8.550 22 HB3 GLU 4 HB1 GLU 4 3.905 0.888 6.852 23 HG2 GLU 4 HG2 GLU 4 2.033 2.238 7.559 24 HG3 GLU 4 HG1 GLU 4 1.423 0.993 6.476 25 H ARG 5 HN ARG 5 4.415 -0.953 5.105 26 HA ARG 5 HA ARG 5 2.431 -0.548 3.169 27 HB2 ARG 5 HB2 ARG 5 4.657 -0.046 2.590 28 HB3 ARG 5 HB1 ARG 5 5.236 -1.637 3.058 29 HG2 ARG 5 HG2 ARG 5 3.154 -1.531 0.899 30 HG3 ARG 5 HG1 ARG 5 4.753 -0.936 0.482 31 HD2 ARG 5 HD2 ARG 5 5.674 -3.149 1.424 32 HD3 ARG 5 HD1 ARG 5 4.019 -3.710 1.445 33 HE ARG 5 HE ARG 5 4.516 -2.696 -1.123 34 HH11 ARG 5 HH11 ARG 5 4.996 -4.149 -2.800 35 HH12 ARG 5 HH12 ARG 5 5.599 -5.728 -2.422 36 HH21 ARG 5 HH21 ARG 5 5.506 -5.216 1.011 37 HH22 ARG 5 HH22 ARG 5 5.889 -6.336 -0.253 38 H ALA 6 HN ALA 6 3.965 -3.537 4.324 39 HA ALA 6 HA ALA 6 2.748 -5.307 2.521 40 HB1 ALA 6 HB1 ALA 6 3.465 -5.865 5.405 41 HB2 ALA 6 HB2 ALA 6 4.618 -5.875 4.069 42 HB3 ALA 6 HB3 ALA 6 3.300 -7.047 4.108 43 H GLN 7 HN GLN 7 1.645 -4.191 5.717 44 HA GLN 7 HA GLN 7 -0.718 -5.786 5.767 45 HB2 GLN 7 HB2 GLN 7 0.005 -3.166 7.115 46 HB3 GLN 7 HB1 GLN 7 -1.467 -4.071 7.466 47 HG2 GLN 7 HG2 GLN 7 -0.130 -6.022 8.135 48 HG3 GLN 7 HG1 GLN 7 1.353 -5.154 7.734 49 HE21 GLN 7 HE21 GLN 7 1.515 -5.854 10.255 50 HE22 GLN 7 HE22 GLN 7 1.044 -4.629 11.341 51 H LEU 8 HN LEU 8 -0.049 -2.482 4.635 52 HA LEU 8 HA LEU 8 -2.721 -1.834 3.965 53 HB2 LEU 8 HB2 LEU 8 -0.089 -0.743 3.002 54 HB3 LEU 8 HB1 LEU 8 -1.645 -0.082 2.505 55 HG LEU 8 HG LEU 8 -0.816 -0.409 5.397 56 HD11 LEU 8 HD11 LEU 8 0.673 1.140 4.222 57 HD12 LEU 8 HD12 LEU 8 -0.374 2.014 5.339 58 HD13 LEU 8 HD13 LEU 8 -0.719 2.028 3.609 59 HD21 LEU 8 HD21 LEU 8 -3.202 0.767 3.978 60 HD22 LEU 8 HD22 LEU 8 -2.666 1.521 5.473 61 HD23 LEU 8 HD23 LEU 8 -3.146 -0.170 5.470 62 H CYS 9 HN CYS 9 -0.102 -3.338 2.173 63 HA CYS 9 HA CYS 9 -1.271 -3.344 -0.378 64 HB2 CYS 9 HB2 CYS 9 1.107 -4.176 0.656 65 HB3 CYS 9 HB1 CYS 9 0.332 -5.722 0.391 66 H THR 10 HN THR 10 -1.583 -5.623 2.316 67 HA THR 10 HA THR 10 -3.130 -7.529 0.926 68 HB THR 10 HB THR 10 -3.127 -6.734 3.825 69 HG1 THR 10 HG1 THR 10 -1.885 -8.896 3.677 70 HG21 THR 10 HG21 THR 10 -4.269 -9.116 2.391 71 HG22 THR 10 HG22 THR 10 -5.091 -8.002 3.487 72 HG23 THR 10 HG23 THR 10 -3.894 -9.134 4.115 73 H ALA 11 HN ALA 11 -4.078 -4.716 2.916 74 HA ALA 11 HA ALA 11 -6.865 -5.100 2.554 75 HB1 ALA 11 HB1 ALA 11 -7.132 -2.945 3.525 76 HB2 ALA 11 HB2 ALA 11 -5.519 -2.437 3.026 77 HB3 ALA 11 HB3 ALA 11 -5.710 -3.640 4.301 78 H ALA 12 HN ALA 12 -4.495 -3.057 0.869 79 HA ALA 12 HA ALA 12 -6.358 -1.922 -0.953 80 HB1 ALA 12 HB1 ALA 12 -3.394 -2.267 -1.432 81 HB2 ALA 12 HB2 ALA 12 -4.053 -1.028 -0.366 82 HB3 ALA 12 HB3 ALA 12 -4.462 -1.021 -2.080 83 H GLU 13 HN GLU 13 -4.165 -4.680 -1.118 84 HA GLU 13 HA GLU 13 -4.647 -5.336 -3.822 85 HB2 GLU 13 HB2 GLU 13 -2.709 -6.200 -2.626 86 HB3 GLU 13 HB1 GLU 13 -3.757 -7.085 -1.493 87 HG2 GLU 13 HG2 GLU 13 -3.941 -7.546 -4.482 88 HG3 GLU 13 HG1 GLU 13 -2.717 -8.369 -3.521 89 H LYS 14 HN LYS 14 -6.099 -6.497 -0.809 90 HA LYS 14 HA LYS 14 -7.906 -8.314 -2.031 91 HB2 LYS 14 HB2 LYS 14 -7.294 -8.432 0.349 92 HB3 LYS 14 HB1 LYS 14 -8.093 -6.892 0.643 93 HG2 LYS 14 HG2 LYS 14 -10.244 -7.870 -0.107 94 HG3 LYS 14 HG1 LYS 14 -9.431 -9.405 -0.420 95 HD2 LYS 14 HD2 LYS 14 -8.825 -9.567 1.968 96 HD3 LYS 14 HD1 LYS 14 -9.649 -8.038 2.278 97 HE2 LYS 14 HE2 LYS 14 -11.773 -9.017 1.491 98 HE3 LYS 14 HE1 LYS 14 -10.953 -10.548 1.178 99 HZ1 LYS 14 HZ1 LYS 14 -10.762 -11.008 3.375 100 HZ2 LYS 14 HZ2 LYS 14 -12.177 -10.069 3.442 101 HZ3 LYS 14 HZ3 LYS 14 -10.675 -9.378 3.840 102 H ALA 15 HN ALA 15 -8.145 -4.907 -1.106 103 HA ALA 15 HA ALA 15 -10.883 -4.565 -1.607 104 HB1 ALA 15 HB1 ALA 15 -8.622 -2.577 -1.905 105 HB2 ALA 15 HB2 ALA 15 -9.538 -2.892 -0.431 106 HB3 ALA 15 HB3 ALA 15 -10.336 -2.167 -1.826 107 H ASP 16 HN ASP 16 -8.084 -4.376 -3.739 108 HA ASP 16 HA ASP 16 -9.421 -3.407 -6.021 109 HB2 ASP 16 HB2 ASP 16 -6.960 -3.477 -5.819 110 HB3 ASP 16 HB1 ASP 16 -7.011 -5.240 -5.881 111 H GLU 17 HN GLU 17 -8.820 -6.696 -4.837 112 HA GLU 17 HA GLU 17 -9.973 -8.052 -7.030 113 HB2 GLU 17 HB2 GLU 17 -9.601 -8.841 -4.136 114 HB3 GLU 17 HB1 GLU 17 -10.249 -9.937 -5.350 115 HG2 GLU 17 HG2 GLU 17 -8.210 -9.650 -6.709 116 HG3 GLU 17 HG1 GLU 17 -7.560 -8.548 -5.492 117 H LEU 18 HN LEU 18 -11.348 -6.808 -4.019 118 HA LEU 18 HA LEU 18 -13.923 -7.921 -4.309 119 HB2 LEU 18 HB2 LEU 18 -12.951 -5.468 -2.870 120 HB3 LEU 18 HB1 LEU 18 -14.614 -6.044 -2.773 121 HG LEU 18 HG LEU 18 -12.181 -7.725 -2.100 122 HD11 LEU 18 HD11 LEU 18 -13.996 -6.031 -0.393 123 HD12 LEU 18 HD12 LEU 18 -12.236 -6.046 -0.451 124 HD13 LEU 18 HD13 LEU 18 -13.101 -7.393 0.279 125 HD21 LEU 18 HD21 LEU 18 -14.189 -8.942 -0.804 126 HD22 LEU 18 HD22 LEU 18 -13.835 -9.312 -2.485 127 HD23 LEU 18 HD23 LEU 18 -15.147 -8.204 -2.086 128 H GLY 19 HN GLY 19 -12.541 -4.852 -5.400 129 HA2 GLY 19 HA2 GLY 19 -13.442 -4.215 -7.691 130 HA3 GLY 19 HA1 GLY 19 -15.024 -4.298 -6.929 131 H1 SER 1 HN SER 1 -11.842 -2.732 -6.442 132 HA SER 1 HA SER 1 -13.118 -0.141 -6.194 133 HB2 SER 1 HB2 SER 1 -11.430 -1.115 -3.888 134 HB3 SER 1 HB1 SER 1 -12.421 0.340 -3.975 135 HG SER 1 HG SER 1 -14.152 -1.398 -4.421 136 HA PRO 2 HA PRO 2 -8.843 -0.524 -8.196 137 HB2 PRO 2 HB2 PRO 2 -10.270 1.365 -10.043 138 HB3 PRO 2 HB1 PRO 2 -9.183 0.014 -10.430 139 HG2 PRO 2 HG2 PRO 2 -11.789 -0.226 -10.785 140 HG3 PRO 2 HG1 PRO 2 -10.844 -1.578 -10.123 141 HD2 PRO 2 HD2 PRO 2 -12.654 0.341 -8.670 142 HD3 PRO 2 HD1 PRO 2 -12.430 -1.403 -8.423 143 H GLU 3 HN GLU 3 -10.966 2.298 -7.809 144 HA GLU 3 HA GLU 3 -8.893 4.228 -7.699 145 HB2 GLU 3 HB2 GLU 3 -11.250 4.790 -8.195 146 HB3 GLU 3 HB1 GLU 3 -11.678 4.380 -6.530 147 HG2 GLU 3 HG2 GLU 3 -10.256 6.112 -5.659 148 HG3 GLU 3 HG1 GLU 3 -9.583 6.428 -7.262 149 H GLU 4 HN GLU 4 -10.571 2.358 -5.206 150 HA GLU 4 HA GLU 4 -9.499 3.719 -2.990 151 HB2 GLU 4 HB2 GLU 4 -11.365 2.101 -2.859 152 HB3 GLU 4 HB1 GLU 4 -10.246 0.793 -3.234 153 HG2 GLU 4 HG2 GLU 4 -10.551 0.858 -0.840 154 HG3 GLU 4 HG1 GLU 4 -8.927 1.431 -1.189 155 H ARG 5 HN ARG 5 -8.312 1.040 -4.944 156 HA ARG 5 HA ARG 5 -6.053 0.412 -3.410 157 HB2 ARG 5 HB2 ARG 5 -6.709 -1.115 -5.078 158 HB3 ARG 5 HB1 ARG 5 -6.720 0.115 -6.334 159 HG2 ARG 5 HG2 ARG 5 -4.128 -0.356 -4.918 160 HG3 ARG 5 HG1 ARG 5 -4.674 -1.632 -5.992 161 HD2 ARG 5 HD2 ARG 5 -4.967 0.192 -7.786 162 HD3 ARG 5 HD1 ARG 5 -4.082 1.249 -6.711 163 HE ARG 5 HE ARG 5 -2.561 -1.090 -6.994 164 HH11 ARG 5 HH11 ARG 5 -0.825 -1.106 -8.469 165 HH12 ARG 5 HH12 ARG 5 -0.783 0.050 -9.758 166 HH21 ARG 5 HH21 ARG 5 -3.763 1.570 -8.831 167 HH22 ARG 5 HH22 ARG 5 -2.453 1.572 -9.964 168 H ALA 6 HN ALA 6 -6.477 2.713 -6.083 169 HA ALA 6 HA ALA 6 -3.801 3.512 -6.336 170 HB1 ALA 6 HB1 ALA 6 -6.266 5.212 -6.746 171 HB2 ALA 6 HB2 ALA 6 -5.615 4.079 -7.932 172 HB3 ALA 6 HB3 ALA 6 -4.672 5.488 -7.443 173 H GLN 7 HN GLN 7 -6.397 4.844 -4.304 174 HA GLN 7 HA GLN 7 -4.834 6.948 -3.190 175 HB2 GLN 7 HB2 GLN 7 -7.270 5.459 -2.160 176 HB3 GLN 7 HB1 GLN 7 -6.587 6.879 -1.369 177 HG2 GLN 7 HG2 GLN 7 -6.927 8.204 -3.411 178 HG3 GLN 7 HG1 GLN 7 -7.564 6.781 -4.238 179 HE21 GLN 7 HE21 GLN 7 -9.418 8.631 -4.326 180 HE22 GLN 7 HE22 GLN 7 -10.590 8.492 -3.098 181 H LEU 8 HN LEU 8 -5.442 3.585 -2.180 182 HA LEU 8 HA LEU 8 -4.043 3.773 0.281 183 HB2 LEU 8 HB2 LEU 8 -4.760 1.432 -1.463 184 HB3 LEU 8 HB1 LEU 8 -3.944 1.256 0.090 185 HG LEU 8 HG LEU 8 -6.561 2.747 -0.276 186 HD11 LEU 8 HD11 LEU 8 -6.832 0.393 -0.866 187 HD12 LEU 8 HD12 LEU 8 -7.616 0.728 0.676 188 HD13 LEU 8 HD13 LEU 8 -6.055 -0.091 0.639 189 HD21 LEU 8 HD21 LEU 8 -4.843 2.008 2.087 190 HD22 LEU 8 HD22 LEU 8 -6.590 2.039 2.303 191 HD23 LEU 8 HD23 LEU 8 -5.745 3.492 1.788 192 H CYS 9 HN CYS 9 -3.078 2.934 -2.994 193 HA CYS 9 HA CYS 9 -0.503 1.992 -2.453 194 HB2 CYS 9 HB2 CYS 9 -2.029 2.466 -4.740 195 HB3 CYS 9 HB1 CYS 9 -0.658 3.541 -4.930 196 H THR 10 HN THR 10 -1.670 5.283 -2.957 197 HA THR 10 HA THR 10 0.852 6.537 -2.920 198 HB THR 10 HB THR 10 -1.839 7.510 -2.000 199 HG1 THR 10 HG1 THR 10 -1.446 8.578 -4.203 200 HG21 THR 10 HG21 THR 10 0.730 8.953 -2.593 201 HG22 THR 10 HG22 THR 10 -0.242 9.015 -1.120 202 HG23 THR 10 HG23 THR 10 -0.840 9.755 -2.604 203 H ALA 11 HN ALA 11 -1.467 5.877 -0.281 204 HA ALA 11 HA ALA 11 0.156 7.008 1.748 205 HB1 ALA 11 HB1 ALA 11 -1.364 6.034 3.291 206 HB2 ALA 11 HB2 ALA 11 -1.824 4.766 2.154 207 HB3 ALA 11 HB3 ALA 11 -2.330 6.432 1.870 208 H ALA 12 HN ALA 12 -0.253 3.666 0.599 209 HA ALA 12 HA ALA 12 1.594 2.533 2.442 210 HB1 ALA 12 HB1 ALA 12 0.749 1.458 -0.257 211 HB2 ALA 12 HB2 ALA 12 -0.168 1.244 1.235 212 HB3 ALA 12 HB3 ALA 12 1.439 0.536 1.079 213 H GLU 13 HN GLU 13 1.867 3.660 -0.892 214 HA GLU 13 HA GLU 13 4.541 2.856 -1.304 215 HB2 GLU 13 HB2 GLU 13 3.069 3.428 -3.163 216 HB3 GLU 13 HB1 GLU 13 2.943 5.107 -2.589 217 HG2 GLU 13 HG2 GLU 13 5.633 3.850 -3.204 218 HG3 GLU 13 HG1 GLU 13 4.655 4.554 -4.486 219 H LYS 14 HN LYS 14 3.127 5.916 -0.223 220 HA LYS 14 HA LYS 14 5.591 7.290 0.077 221 HB2 LYS 14 HB2 LYS 14 3.418 8.440 -0.087 222 HB3 LYS 14 HB1 LYS 14 2.930 7.757 1.460 223 HG2 LYS 14 HG2 LYS 14 4.835 8.902 2.558 224 HG3 LYS 14 HG1 LYS 14 5.327 9.567 0.999 225 HD2 LYS 14 HD2 LYS 14 3.169 10.755 0.829 226 HD3 LYS 14 HD1 LYS 14 2.684 10.097 2.393 227 HE2 LYS 14 HE2 LYS 14 4.610 11.211 3.463 228 HE3 LYS 14 HE1 LYS 14 5.094 11.874 1.902 229 HZ1 LYS 14 HZ1 LYS 14 3.395 13.347 1.888 230 HZ2 LYS 14 HZ2 LYS 14 3.564 13.199 3.572 231 HZ3 LYS 14 HZ3 LYS 14 2.346 12.338 2.759 232 H ALA 15 HN ALA 15 3.623 5.336 2.269 233 HA ALA 15 HA ALA 15 5.059 5.825 4.633 234 HB1 ALA 15 HB1 ALA 15 3.582 3.319 3.792 235 HB2 ALA 15 HB2 ALA 15 2.861 4.718 4.589 236 HB3 ALA 15 HB3 ALA 15 4.049 3.733 5.443 237 H ASP 16 HN ASP 16 5.544 3.495 2.043 238 HA ASP 16 HA ASP 16 7.595 2.003 3.272 239 HB2 ASP 16 HB2 ASP 16 6.409 1.254 1.238 240 HB3 ASP 16 HB1 ASP 16 7.171 2.558 0.323 241 H GLU 17 HN GLU 17 7.652 4.895 1.220 242 HA GLU 17 HA GLU 17 10.464 5.141 1.072 243 HB2 GLU 17 HB2 GLU 17 8.236 7.167 0.801 244 HB3 GLU 17 HB1 GLU 17 9.930 7.572 0.551 245 HG2 GLU 17 HG2 GLU 17 10.096 5.843 -1.198 246 HG3 GLU 17 HG1 GLU 17 8.400 5.427 -0.944 247 H LEU 18 HN LEU 18 8.078 6.380 3.371 248 HA LEU 18 HA LEU 18 9.820 8.040 4.842 249 HB2 LEU 18 HB2 LEU 18 7.287 6.614 5.605 250 HB3 LEU 18 HB1 LEU 18 8.126 7.722 6.688 251 HG LEU 18 HG LEU 18 7.210 8.439 3.888 252 HD11 LEU 18 HD11 LEU 18 5.904 8.773 6.585 253 HD12 LEU 18 HD12 LEU 18 5.227 8.090 5.108 254 HD13 LEU 18 HD13 LEU 18 5.505 9.823 5.227 255 HD21 LEU 18 HD21 LEU 18 7.450 10.808 5.139 256 HD22 LEU 18 HD22 LEU 18 8.819 10.051 4.340 257 HD23 LEU 18 HD23 LEU 18 8.632 9.909 6.088 258 H GLY 19 HN GLY 19 8.964 4.620 5.198 259 HA2 GLY 19 HA2 GLY 19 10.991 3.261 5.900 260 HA3 GLY 19 HA1 GLY 19 11.068 4.355 7.274 261 HB11 B74 100 HB11 0AA 100 2.451 -3.182 -0.827 262 HB12 B74 100 HB12 0AA 100 2.450 -3.176 -2.584 263 HG B74 100 HG 0AA 100 0.934 -1.872 -3.847 264 HE1 B74 100 HE1 0AA 100 0.682 -1.868 0.423 265 HE2 B74 100 HE2 0AA 100 -2.170 0.357 -1.909 266 HZ B74 100 HZ 0AA 100 -1.398 -0.526 0.281 267 HB21 B74 100 HB21 0AA 100 -2.054 0.268 -4.288 268 HB22 B74 100 HB22 0AA 100 -1.024 -0.910 -5.091 Start of MODEL 3 1 H1 SER 1 HN SER 1 8.053 1.750 6.201 2 HA SER 1 HA SER 1 8.049 0.201 8.715 3 HB2 SER 1 HB2 SER 1 6.645 2.207 9.063 4 HB3 SER 1 HB1 SER 1 5.694 1.777 7.645 5 HG SER 1 HG SER 1 5.781 -0.383 9.068 6 HA PRO 2 HA PRO 2 7.323 -2.372 4.878 7 HB2 PRO 2 HB2 PRO 2 8.572 -4.301 6.812 8 HB3 PRO 2 HB1 PRO 2 8.881 -4.084 5.076 9 HG2 PRO 2 HG2 PRO 2 10.608 -3.183 6.861 10 HG3 PRO 2 HG1 PRO 2 10.225 -2.223 5.416 11 HD2 PRO 2 HD2 PRO 2 9.283 -1.821 8.245 12 HD3 PRO 2 HD1 PRO 2 9.716 -0.607 7.019 13 H GLU 3 HN GLU 3 6.768 -3.086 8.318 14 HA GLU 3 HA GLU 3 4.844 -5.135 7.975 15 HB2 GLU 3 HB2 GLU 3 5.328 -3.147 10.211 16 HB3 GLU 3 HB1 GLU 3 4.185 -4.489 10.327 17 HG2 GLU 3 HG2 GLU 3 5.927 -6.108 10.027 18 HG3 GLU 3 HG1 GLU 3 7.095 -4.853 9.598 19 H GLU 4 HN GLU 4 4.523 -1.609 8.338 20 HA GLU 4 HA GLU 4 1.680 -1.625 8.272 21 HB2 GLU 4 HB2 GLU 4 3.721 0.523 7.680 22 HB3 GLU 4 HB1 GLU 4 1.983 0.816 7.635 23 HG2 GLU 4 HG2 GLU 4 1.758 0.163 9.959 24 HG3 GLU 4 HG1 GLU 4 3.452 -0.321 10.032 25 H ARG 5 HN ARG 5 4.188 -1.331 5.820 26 HA ARG 5 HA ARG 5 2.525 -0.763 3.639 27 HB2 ARG 5 HB2 ARG 5 4.838 -0.482 3.307 28 HB3 ARG 5 HB1 ARG 5 5.211 -2.095 3.903 29 HG2 ARG 5 HG2 ARG 5 3.423 -2.011 1.508 30 HG3 ARG 5 HG1 ARG 5 5.052 -1.446 1.237 31 HD2 ARG 5 HD2 ARG 5 5.981 -3.525 2.141 32 HD3 ARG 5 HD1 ARG 5 4.370 -4.109 2.510 33 HE ARG 5 HE ARG 5 4.505 -3.453 -0.244 34 HH11 ARG 5 HH11 ARG 5 4.706 -5.143 -1.739 35 HH12 ARG 5 HH12 ARG 5 5.286 -6.690 -1.218 36 HH21 ARG 5 HH21 ARG 5 5.669 -5.717 2.091 37 HH22 ARG 5 HH22 ARG 5 5.833 -7.016 0.957 38 H ALA 6 HN ALA 6 3.575 -3.879 5.009 39 HA ALA 6 HA ALA 6 2.471 -5.514 3.034 40 HB1 ALA 6 HB1 ALA 6 2.684 -6.053 6.006 41 HB2 ALA 6 HB2 ALA 6 3.971 -6.307 4.827 42 HB3 ALA 6 HB3 ALA 6 2.496 -7.271 4.746 43 H GLN 7 HN GLN 7 1.006 -4.291 6.046 44 HA GLN 7 HA GLN 7 -1.526 -5.544 5.572 45 HB2 GLN 7 HB2 GLN 7 -0.720 -4.749 7.805 46 HB3 GLN 7 HB1 GLN 7 -0.927 -3.090 7.251 47 HG2 GLN 7 HG2 GLN 7 -2.898 -3.773 8.517 48 HG3 GLN 7 HG1 GLN 7 -3.338 -3.571 6.821 49 HE21 GLN 7 HE21 GLN 7 -4.805 -5.202 6.300 50 HE22 GLN 7 HE22 GLN 7 -4.643 -6.835 6.756 51 H LEU 8 HN LEU 8 -0.260 -2.288 4.927 52 HA LEU 8 HA LEU 8 -2.689 -1.212 3.929 53 HB2 LEU 8 HB2 LEU 8 0.171 -0.396 3.928 54 HB3 LEU 8 HB1 LEU 8 -0.865 0.350 2.717 55 HG LEU 8 HG LEU 8 -2.450 1.028 4.513 56 HD11 LEU 8 HD11 LEU 8 -1.721 -0.814 6.128 57 HD12 LEU 8 HD12 LEU 8 -1.945 0.781 6.829 58 HD13 LEU 8 HD13 LEU 8 -0.322 0.192 6.491 59 HD21 LEU 8 HD21 LEU 8 -1.194 2.888 5.220 60 HD22 LEU 8 HD22 LEU 8 -0.421 2.405 3.712 61 HD23 LEU 8 HD23 LEU 8 0.312 1.972 5.257 62 H CYS 9 HN CYS 9 0.003 -2.879 2.392 63 HA CYS 9 HA CYS 9 -0.726 -2.441 -0.279 64 HB2 CYS 9 HB2 CYS 9 1.432 -3.464 0.600 65 HB3 CYS 9 HB1 CYS 9 0.537 -4.969 0.777 66 H THR 10 HN THR 10 -1.703 -4.899 2.068 67 HA THR 10 HA THR 10 -3.275 -6.496 0.340 68 HB THR 10 HB THR 10 -3.603 -5.945 3.283 69 HG1 THR 10 HG1 THR 10 -2.013 -7.275 3.539 70 HG21 THR 10 HG21 THR 10 -4.682 -8.126 1.502 71 HG22 THR 10 HG22 THR 10 -5.610 -6.949 2.434 72 HG23 THR 10 HG23 THR 10 -4.689 -8.203 3.265 73 H ALA 11 HN ALA 11 -4.063 -3.640 2.298 74 HA ALA 11 HA ALA 11 -6.826 -3.634 1.795 75 HB1 ALA 11 HB1 ALA 11 -6.767 -1.293 2.425 76 HB2 ALA 11 HB2 ALA 11 -5.035 -1.210 2.106 77 HB3 ALA 11 HB3 ALA 11 -5.638 -2.174 3.454 78 H ALA 12 HN ALA 12 -4.133 -2.134 -0.009 79 HA ALA 12 HA ALA 12 -5.749 -0.924 -1.997 80 HB1 ALA 12 HB1 ALA 12 -3.721 -0.568 -3.205 81 HB2 ALA 12 HB2 ALA 12 -2.917 -1.906 -2.385 82 HB3 ALA 12 HB3 ALA 12 -3.306 -0.433 -1.497 83 H GLU 13 HN GLU 13 -4.092 -4.056 -1.842 84 HA GLU 13 HA GLU 13 -4.804 -4.923 -4.444 85 HB2 GLU 13 HB2 GLU 13 -2.988 -5.945 -3.130 86 HB3 GLU 13 HB1 GLU 13 -4.167 -6.574 -1.967 87 HG2 GLU 13 HG2 GLU 13 -4.381 -7.190 -4.931 88 HG3 GLU 13 HG1 GLU 13 -3.347 -8.150 -3.880 89 H LYS 14 HN LYS 14 -6.281 -5.395 -1.281 90 HA LYS 14 HA LYS 14 -8.397 -7.061 -2.111 91 HB2 LYS 14 HB2 LYS 14 -7.749 -6.838 0.235 92 HB3 LYS 14 HB1 LYS 14 -8.236 -5.147 0.237 93 HG2 LYS 14 HG2 LYS 14 -10.567 -5.831 -0.292 94 HG3 LYS 14 HG1 LYS 14 -10.061 -7.520 -0.317 95 HD2 LYS 14 HD2 LYS 14 -9.396 -7.349 2.056 96 HD3 LYS 14 HD1 LYS 14 -9.916 -5.662 2.077 97 HE2 LYS 14 HE2 LYS 14 -12.214 -6.353 1.511 98 HE3 LYS 14 HE1 LYS 14 -11.701 -8.041 1.470 99 HZ1 LYS 14 HZ1 LYS 14 -12.738 -7.271 3.601 100 HZ2 LYS 14 HZ2 LYS 14 -11.358 -6.312 3.850 101 HZ3 LYS 14 HZ3 LYS 14 -11.217 -8.002 3.760 102 H ALA 15 HN ALA 15 -8.053 -3.550 -1.931 103 HA ALA 15 HA ALA 15 -10.718 -2.864 -2.451 104 HB1 ALA 15 HB1 ALA 15 -8.198 -1.402 -3.278 105 HB2 ALA 15 HB2 ALA 15 -9.010 -1.244 -1.720 106 HB3 ALA 15 HB3 ALA 15 -9.815 -0.701 -3.192 107 H ASP 16 HN ASP 16 -8.053 -3.643 -4.624 108 HA ASP 16 HA ASP 16 -9.361 -3.028 -7.050 109 HB2 ASP 16 HB2 ASP 16 -7.125 -4.942 -6.362 110 HB3 ASP 16 HB1 ASP 16 -7.715 -4.737 -8.014 111 H GLU 17 HN GLU 17 -9.246 -5.961 -5.079 112 HA GLU 17 HA GLU 17 -10.657 -7.632 -6.874 113 HB2 GLU 17 HB2 GLU 17 -10.402 -7.684 -3.857 114 HB3 GLU 17 HB1 GLU 17 -11.174 -8.962 -4.791 115 HG2 GLU 17 HG2 GLU 17 -8.346 -8.007 -5.287 116 HG3 GLU 17 HG1 GLU 17 -8.744 -9.388 -4.264 117 H LEU 18 HN LEU 18 -11.727 -5.447 -4.308 118 HA LEU 18 HA LEU 18 -14.467 -6.129 -4.372 119 HB2 LEU 18 HB2 LEU 18 -13.058 -3.597 -3.548 120 HB3 LEU 18 HB1 LEU 18 -14.787 -3.865 -3.329 121 HG LEU 18 HG LEU 18 -12.620 -5.690 -2.249 122 HD11 LEU 18 HD11 LEU 18 -12.460 -3.588 -1.113 123 HD12 LEU 18 HD12 LEU 18 -13.306 -4.696 -0.040 124 HD13 LEU 18 HD13 LEU 18 -14.208 -3.479 -0.942 125 HD21 LEU 18 HD21 LEU 18 -14.488 -7.066 -2.268 126 HD22 LEU 18 HD22 LEU 18 -15.620 -5.718 -2.175 127 HD23 LEU 18 HD23 LEU 18 -14.764 -6.253 -0.732 128 H GLY 19 HN GLY 19 -12.573 -3.737 -6.145 129 HA2 GLY 19 HA2 GLY 19 -13.135 -3.238 -8.451 130 HA3 GLY 19 HA1 GLY 19 -14.836 -3.395 -8.029 131 H1 SER 1 HN SER 1 -12.048 -1.561 -6.719 132 HA SER 1 HA SER 1 -13.517 0.949 -7.143 133 HB2 SER 1 HB2 SER 1 -14.041 0.234 -4.838 134 HB3 SER 1 HB1 SER 1 -12.320 0.110 -4.488 135 HG SER 1 HG SER 1 -12.536 2.448 -5.487 136 HA PRO 2 HA PRO 2 -9.033 0.975 -8.492 137 HB2 PRO 2 HB2 PRO 2 -10.349 2.969 -10.314 138 HB3 PRO 2 HB1 PRO 2 -9.138 1.724 -10.689 139 HG2 PRO 2 HG2 PRO 2 -11.671 1.374 -11.366 140 HG3 PRO 2 HG1 PRO 2 -10.714 0.019 -10.728 141 HD2 PRO 2 HD2 PRO 2 -12.816 1.658 -9.335 142 HD3 PRO 2 HD1 PRO 2 -12.464 -0.080 -9.193 143 H GLU 3 HN GLU 3 -11.332 3.633 -7.960 144 HA GLU 3 HA GLU 3 -9.447 5.704 -7.563 145 HB2 GLU 3 HB2 GLU 3 -12.269 5.297 -6.531 146 HB3 GLU 3 HB1 GLU 3 -11.360 6.799 -6.330 147 HG2 GLU 3 HG2 GLU 3 -11.189 7.108 -8.704 148 HG3 GLU 3 HG1 GLU 3 -11.827 5.489 -9.015 149 H GLU 4 HN GLU 4 -11.012 3.455 -5.293 150 HA GLU 4 HA GLU 4 -9.787 4.558 -2.979 151 HB2 GLU 4 HB2 GLU 4 -10.979 1.841 -3.555 152 HB3 GLU 4 HB1 GLU 4 -10.344 2.295 -1.972 153 HG2 GLU 4 HG2 GLU 4 -11.906 4.136 -1.808 154 HG3 GLU 4 HG1 GLU 4 -12.463 3.872 -3.460 155 H ARG 5 HN ARG 5 -8.900 1.980 -5.213 156 HA ARG 5 HA ARG 5 -6.654 1.036 -3.837 157 HB2 ARG 5 HB2 ARG 5 -7.435 -0.287 -5.612 158 HB3 ARG 5 HB1 ARG 5 -7.454 1.066 -6.737 159 HG2 ARG 5 HG2 ARG 5 -4.778 0.416 -5.576 160 HG3 ARG 5 HG1 ARG 5 -5.449 -0.803 -6.637 161 HD2 ARG 5 HD2 ARG 5 -5.769 0.857 -8.416 162 HD3 ARG 5 HD1 ARG 5 -5.159 2.124 -7.370 163 HE ARG 5 HE ARG 5 -3.226 0.057 -7.538 164 HH11 ARG 5 HH11 ARG 5 -1.426 0.375 -8.879 165 HH12 ARG 5 HH12 ARG 5 -1.488 1.566 -10.135 166 HH21 ARG 5 HH21 ARG 5 -4.730 2.555 -9.388 167 HH22 ARG 5 HH22 ARG 5 -3.364 2.804 -10.423 168 H ALA 6 HN ALA 6 -6.987 3.651 -6.223 169 HA ALA 6 HA ALA 6 -4.266 4.211 -6.529 170 HB1 ALA 6 HB1 ALA 6 -6.580 6.160 -6.566 171 HB2 ALA 6 HB2 ALA 6 -6.057 5.172 -7.931 172 HB3 ALA 6 HB3 ALA 6 -4.991 6.419 -7.286 173 H GLN 7 HN GLN 7 -6.618 5.546 -4.223 174 HA GLN 7 HA GLN 7 -4.695 7.213 -2.901 175 HB2 GLN 7 HB2 GLN 7 -7.175 7.569 -2.822 176 HB3 GLN 7 HB1 GLN 7 -7.314 6.131 -1.815 177 HG2 GLN 7 HG2 GLN 7 -7.268 8.117 -0.394 178 HG3 GLN 7 HG1 GLN 7 -5.789 7.189 -0.148 179 HE21 GLN 7 HE21 GLN 7 -4.091 8.649 0.092 180 HE22 GLN 7 HE22 GLN 7 -3.858 10.034 -0.872 181 H LEU 8 HN LEU 8 -5.953 3.941 -2.289 182 HA LEU 8 HA LEU 8 -4.615 3.605 0.205 183 HB2 LEU 8 HB2 LEU 8 -6.122 1.882 -1.688 184 HB3 LEU 8 HB1 LEU 8 -4.985 1.053 -0.632 185 HG LEU 8 HG LEU 8 -6.040 2.163 1.338 186 HD11 LEU 8 HD11 LEU 8 -6.952 4.121 -0.032 187 HD12 LEU 8 HD12 LEU 8 -8.060 3.422 1.141 188 HD13 LEU 8 HD13 LEU 8 -8.227 3.028 -0.567 189 HD21 LEU 8 HD21 LEU 8 -7.900 0.703 1.434 190 HD22 LEU 8 HD22 LEU 8 -6.771 -0.089 0.338 191 HD23 LEU 8 HD23 LEU 8 -8.161 0.784 -0.307 192 H CYS 9 HN CYS 9 -3.770 2.898 -3.131 193 HA CYS 9 HA CYS 9 -1.468 1.371 -2.666 194 HB2 CYS 9 HB2 CYS 9 -2.620 1.717 -4.884 195 HB3 CYS 9 HB1 CYS 9 -1.874 3.311 -4.950 196 H THR 10 HN THR 10 -1.964 4.857 -2.875 197 HA THR 10 HA THR 10 0.741 5.660 -2.716 198 HB THR 10 HB THR 10 -1.737 7.062 -1.728 199 HG1 THR 10 HG1 THR 10 -2.071 7.542 -3.733 200 HG21 THR 10 HG21 THR 10 1.040 8.068 -2.346 201 HG22 THR 10 HG22 THR 10 0.225 8.090 -0.781 202 HG23 THR 10 HG23 THR 10 -0.360 9.112 -2.094 203 H ALA 11 HN ALA 11 -1.676 4.950 -0.221 204 HA ALA 11 HA ALA 11 -0.140 5.781 1.982 205 HB1 ALA 11 HB1 ALA 11 -1.614 4.396 3.315 206 HB2 ALA 11 HB2 ALA 11 -2.093 3.469 1.893 207 HB3 ALA 11 HB3 ALA 11 -2.568 5.161 2.044 208 H ALA 12 HN ALA 12 -0.358 2.620 0.344 209 HA ALA 12 HA ALA 12 1.459 1.279 2.053 210 HB1 ALA 12 HB1 ALA 12 1.473 -0.458 0.413 211 HB2 ALA 12 HB2 ALA 12 0.997 0.656 -0.869 212 HB3 ALA 12 HB3 ALA 12 -0.154 0.222 0.394 213 H GLU 13 HN GLU 13 1.881 3.004 -1.015 214 HA GLU 13 HA GLU 13 4.652 2.487 -1.294 215 HB2 GLU 13 HB2 GLU 13 3.216 3.245 -3.151 216 HB3 GLU 13 HB1 GLU 13 3.015 4.820 -2.364 217 HG2 GLU 13 HG2 GLU 13 5.764 3.694 -2.977 218 HG3 GLU 13 HG1 GLU 13 4.856 4.576 -4.199 219 H LYS 14 HN LYS 14 2.849 5.158 0.125 220 HA LYS 14 HA LYS 14 5.060 6.762 0.820 221 HB2 LYS 14 HB2 LYS 14 2.778 7.637 0.747 222 HB3 LYS 14 HB1 LYS 14 2.308 6.594 2.085 223 HG2 LYS 14 HG2 LYS 14 3.965 7.728 3.543 224 HG3 LYS 14 HG1 LYS 14 4.458 8.744 2.188 225 HD2 LYS 14 HD2 LYS 14 2.173 9.676 2.066 226 HD3 LYS 14 HD1 LYS 14 1.692 8.668 3.432 227 HE2 LYS 14 HE2 LYS 14 3.376 9.775 4.853 228 HE3 LYS 14 HE1 LYS 14 3.877 10.775 3.488 229 HZ1 LYS 14 HZ1 LYS 14 2.247 11.817 5.061 230 HZ2 LYS 14 HZ2 LYS 14 1.092 10.707 4.496 231 HZ3 LYS 14 HZ3 LYS 14 1.790 11.830 3.429 232 H ALA 15 HN ALA 15 3.389 4.145 2.503 233 HA ALA 15 HA ALA 15 4.644 4.408 4.996 234 HB1 ALA 15 HB1 ALA 15 3.672 1.906 3.596 235 HB2 ALA 15 HB2 ALA 15 2.705 2.953 4.635 236 HB3 ALA 15 HB3 ALA 15 4.045 2.029 5.315 237 H ASP 16 HN ASP 16 5.637 2.748 2.053 238 HA ASP 16 HA ASP 16 7.923 1.463 3.105 239 HB2 ASP 16 HB2 ASP 16 7.197 2.374 0.317 240 HB3 ASP 16 HB1 ASP 16 8.706 1.530 0.673 241 H GLU 17 HN GLU 17 7.410 4.658 1.688 242 HA GLU 17 HA GLU 17 10.123 5.461 1.658 243 HB2 GLU 17 HB2 GLU 17 7.562 7.061 1.878 244 HB3 GLU 17 HB1 GLU 17 9.151 7.785 1.650 245 HG2 GLU 17 HG2 GLU 17 7.987 5.689 -0.199 246 HG3 GLU 17 HG1 GLU 17 7.857 7.425 -0.486 247 H LEU 18 HN LEU 18 7.590 5.699 4.114 248 HA LEU 18 HA LEU 18 9.040 7.240 5.984 249 HB2 LEU 18 HB2 LEU 18 6.771 5.292 6.331 250 HB3 LEU 18 HB1 LEU 18 7.409 6.284 7.642 251 HG LEU 18 HG LEU 18 6.378 7.387 5.012 252 HD11 LEU 18 HD11 LEU 18 4.528 6.405 6.165 253 HD12 LEU 18 HD12 LEU 18 4.441 8.141 6.441 254 HD13 LEU 18 HD13 LEU 18 5.052 7.075 7.706 255 HD21 LEU 18 HD21 LEU 18 7.714 9.105 5.830 256 HD22 LEU 18 HD22 LEU 18 7.515 8.610 7.510 257 HD23 LEU 18 HD23 LEU 18 6.220 9.472 6.684 258 H GLY 19 HN GLY 19 8.748 3.762 5.486 259 HA2 GLY 19 HA2 GLY 19 10.674 2.341 5.883 260 HA3 GLY 19 HA1 GLY 19 11.084 3.351 7.265 261 HB11 B74 100 HB11 0AA 100 1.566 -2.131 -1.257 262 HB12 B74 100 HB12 0AA 100 2.884 -3.171 -1.807 263 HG B74 100 HG 0AA 100 -0.083 -1.243 -2.801 264 HE1 B74 100 HE1 0AA 100 3.334 -3.467 -4.146 265 HE2 B74 100 HE2 0AA 100 1.191 -0.930 -6.889 266 HZ B74 100 HZ 0AA 100 3.092 -2.461 -6.408 267 HB21 B74 100 HB21 0AA 100 -1.556 -0.281 -4.437 268 HB22 B74 100 HB22 0AA 100 -1.212 -0.405 -6.166 Start of MODEL 4 1 H1 SER 1 HN SER 1 8.184 1.779 6.000 2 HA SER 1 HA SER 1 8.014 0.267 8.536 3 HB2 SER 1 HB2 SER 1 5.759 1.007 8.850 4 HB3 SER 1 HB1 SER 1 6.836 2.397 8.774 5 HG SER 1 HG SER 1 5.799 1.520 6.365 6 HA PRO 2 HA PRO 2 7.028 -2.253 4.702 7 HB2 PRO 2 HB2 PRO 2 8.117 -4.592 5.795 8 HB3 PRO 2 HB1 PRO 2 9.008 -3.443 4.776 9 HG2 PRO 2 HG2 PRO 2 8.944 -3.677 7.754 10 HG3 PRO 2 HG1 PRO 2 10.320 -3.362 6.681 11 HD2 PRO 2 HD2 PRO 2 9.190 -1.397 8.062 12 HD3 PRO 2 HD1 PRO 2 9.763 -1.111 6.407 13 H GLU 3 HN GLU 3 6.602 -2.939 8.150 14 HA GLU 3 HA GLU 3 4.593 -4.945 7.857 15 HB2 GLU 3 HB2 GLU 3 5.292 -3.048 10.121 16 HB3 GLU 3 HB1 GLU 3 4.099 -4.343 10.262 17 HG2 GLU 3 HG2 GLU 3 5.744 -6.027 9.826 18 HG3 GLU 3 HG1 GLU 3 6.947 -4.818 9.361 19 H GLU 4 HN GLU 4 4.487 -1.414 8.278 20 HA GLU 4 HA GLU 4 1.632 -1.259 8.380 21 HB2 GLU 4 HB2 GLU 4 3.753 0.784 7.717 22 HB3 GLU 4 HB1 GLU 4 2.035 1.165 7.831 23 HG2 GLU 4 HG2 GLU 4 1.978 0.388 10.147 24 HG3 GLU 4 HG1 GLU 4 3.668 -0.102 10.051 25 H ARG 5 HN ARG 5 4.048 -1.052 5.816 26 HA ARG 5 HA ARG 5 2.287 -0.336 3.741 27 HB2 ARG 5 HB2 ARG 5 4.582 -0.080 3.282 28 HB3 ARG 5 HB1 ARG 5 4.964 -1.708 3.829 29 HG2 ARG 5 HG2 ARG 5 3.065 -1.571 1.516 30 HG3 ARG 5 HG1 ARG 5 4.711 -1.029 1.184 31 HD2 ARG 5 HD2 ARG 5 5.620 -3.136 2.038 32 HD3 ARG 5 HD1 ARG 5 4.006 -3.699 2.452 33 HE ARG 5 HE ARG 5 4.174 -2.981 -0.311 34 HH11 ARG 5 HH11 ARG 5 4.170 -4.682 -1.805 35 HH12 ARG 5 HH12 ARG 5 4.522 -6.293 -1.275 36 HH21 ARG 5 HH21 ARG 5 4.975 -5.383 2.040 37 HH22 ARG 5 HH22 ARG 5 4.979 -6.692 0.905 38 H ALA 6 HN ALA 6 3.324 -3.494 5.016 39 HA ALA 6 HA ALA 6 2.174 -5.104 3.060 40 HB1 ALA 6 HB1 ALA 6 2.166 -6.868 4.803 41 HB2 ALA 6 HB2 ALA 6 2.463 -5.632 6.026 42 HB3 ALA 6 HB3 ALA 6 3.681 -5.962 4.794 43 H GLN 7 HN GLN 7 0.762 -3.879 6.090 44 HA GLN 7 HA GLN 7 -1.772 -5.147 5.715 45 HB2 GLN 7 HB2 GLN 7 -0.936 -4.206 7.884 46 HB3 GLN 7 HB1 GLN 7 -1.167 -2.587 7.228 47 HG2 GLN 7 HG2 GLN 7 -3.110 -3.202 8.572 48 HG3 GLN 7 HG1 GLN 7 -3.578 -3.106 6.873 49 HE21 GLN 7 HE21 GLN 7 -5.034 -4.774 6.464 50 HE22 GLN 7 HE22 GLN 7 -4.853 -6.376 7.009 51 H LEU 8 HN LEU 8 -0.582 -1.908 4.901 52 HA LEU 8 HA LEU 8 -3.031 -0.981 3.800 53 HB2 LEU 8 HB2 LEU 8 -0.191 -0.056 3.784 54 HB3 LEU 8 HB1 LEU 8 -1.275 0.644 2.589 55 HG LEU 8 HG LEU 8 -1.083 1.903 4.802 56 HD11 LEU 8 HD11 LEU 8 -3.943 1.044 4.358 57 HD12 LEU 8 HD12 LEU 8 -3.084 1.917 3.091 58 HD13 LEU 8 HD13 LEU 8 -3.299 2.652 4.674 59 HD21 LEU 8 HD21 LEU 8 -1.230 -0.371 6.114 60 HD22 LEU 8 HD22 LEU 8 -2.968 -0.173 5.939 61 HD23 LEU 8 HD23 LEU 8 -2.024 1.050 6.784 62 H CYS 9 HN CYS 9 -0.266 -2.594 2.438 63 HA CYS 9 HA CYS 9 -0.918 -2.312 -0.265 64 HB2 CYS 9 HB2 CYS 9 1.235 -3.261 0.721 65 HB3 CYS 9 HB1 CYS 9 0.348 -4.762 0.972 66 H THR 10 HN THR 10 -1.900 -4.682 2.160 67 HA THR 10 HA THR 10 -3.382 -6.404 0.470 68 HB THR 10 HB THR 10 -3.773 -5.737 3.377 69 HG1 THR 10 HG1 THR 10 -2.707 -8.067 3.143 70 HG21 THR 10 HG21 THR 10 -4.776 -8.067 3.392 71 HG22 THR 10 HG22 THR 10 -4.831 -7.944 1.631 72 HG23 THR 10 HG23 THR 10 -5.744 -6.809 2.625 73 H ALA 11 HN ALA 11 -4.318 -3.501 2.304 74 HA ALA 11 HA ALA 11 -7.073 -3.617 1.738 75 HB1 ALA 11 HB1 ALA 11 -6.341 -2.070 3.396 76 HB2 ALA 11 HB2 ALA 11 -6.927 -1.080 2.057 77 HB3 ALA 11 HB3 ALA 11 -5.196 -1.320 2.287 78 H ALA 12 HN ALA 12 -4.383 -2.077 -0.034 79 HA ALA 12 HA ALA 12 -5.990 -0.971 -2.104 80 HB1 ALA 12 HB1 ALA 12 -3.739 -1.039 -3.380 81 HB2 ALA 12 HB2 ALA 12 -3.063 -1.657 -1.874 82 HB3 ALA 12 HB3 ALA 12 -3.814 -0.067 -1.913 83 H GLU 13 HN GLU 13 -4.184 -4.023 -1.808 84 HA GLU 13 HA GLU 13 -4.755 -4.980 -4.412 85 HB2 GLU 13 HB2 GLU 13 -2.953 -5.894 -3.008 86 HB3 GLU 13 HB1 GLU 13 -4.149 -6.539 -1.870 87 HG2 GLU 13 HG2 GLU 13 -5.092 -7.956 -3.670 88 HG3 GLU 13 HG1 GLU 13 -3.949 -7.270 -4.824 89 H LYS 14 HN LYS 14 -6.331 -5.509 -1.287 90 HA LYS 14 HA LYS 14 -8.319 -7.281 -2.219 91 HB2 LYS 14 HB2 LYS 14 -7.753 -7.073 0.150 92 HB3 LYS 14 HB1 LYS 14 -8.362 -5.418 0.169 93 HG2 LYS 14 HG2 LYS 14 -10.625 -6.256 -0.456 94 HG3 LYS 14 HG1 LYS 14 -9.995 -7.903 -0.495 95 HD2 LYS 14 HD2 LYS 14 -9.413 -7.734 1.893 96 HD3 LYS 14 HD1 LYS 14 -10.055 -6.090 1.928 97 HE2 LYS 14 HE2 LYS 14 -12.278 -6.937 1.281 98 HE3 LYS 14 HE1 LYS 14 -11.642 -8.582 1.236 99 HZ1 LYS 14 HZ1 LYS 14 -12.320 -6.919 3.510 100 HZ2 LYS 14 HZ2 LYS 14 -10.873 -7.797 3.664 101 HZ3 LYS 14 HZ3 LYS 14 -12.334 -8.607 3.357 102 H ALA 15 HN ALA 15 -8.263 -3.763 -1.797 103 HA ALA 15 HA ALA 15 -10.944 -3.282 -2.477 104 HB1 ALA 15 HB1 ALA 15 -10.263 -0.973 -2.823 105 HB2 ALA 15 HB2 ALA 15 -8.572 -1.462 -2.936 106 HB3 ALA 15 HB3 ALA 15 -9.436 -1.619 -1.406 107 H ASP 16 HN ASP 16 -8.047 -3.543 -4.442 108 HA ASP 16 HA ASP 16 -9.144 -2.707 -6.895 109 HB2 ASP 16 HB2 ASP 16 -6.724 -2.970 -6.529 110 HB3 ASP 16 HB1 ASP 16 -6.934 -4.718 -6.401 111 H GLU 17 HN GLU 17 -8.984 -5.913 -5.363 112 HA GLU 17 HA GLU 17 -10.041 -7.386 -7.512 113 HB2 GLU 17 HB2 GLU 17 -8.895 -8.393 -5.552 114 HB3 GLU 17 HB1 GLU 17 -10.272 -7.945 -4.542 115 HG2 GLU 17 HG2 GLU 17 -11.754 -9.311 -5.931 116 HG3 GLU 17 HG1 GLU 17 -10.402 -9.749 -6.974 117 H LEU 18 HN LEU 18 -11.558 -5.683 -4.804 118 HA LEU 18 HA LEU 18 -14.193 -6.582 -5.221 119 HB2 LEU 18 HB2 LEU 18 -13.138 -4.033 -4.005 120 HB3 LEU 18 HB1 LEU 18 -14.840 -4.505 -3.975 121 HG LEU 18 HG LEU 18 -12.570 -6.200 -2.890 122 HD11 LEU 18 HD11 LEU 18 -12.961 -4.059 -1.645 123 HD12 LEU 18 HD12 LEU 18 -13.266 -5.508 -0.690 124 HD13 LEU 18 HD13 LEU 18 -14.615 -4.593 -1.358 125 HD21 LEU 18 HD21 LEU 18 -14.748 -7.186 -1.666 126 HD22 LEU 18 HD22 LEU 18 -14.251 -7.757 -3.253 127 HD23 LEU 18 HD23 LEU 18 -15.546 -6.569 -3.117 128 H GLY 19 HN GLY 19 -12.422 -3.829 -6.526 129 HA2 GLY 19 HA2 GLY 19 -12.902 -3.222 -8.872 130 HA3 GLY 19 HA1 GLY 19 -14.614 -3.409 -8.494 131 H1 SER 1 HN SER 1 -11.908 -1.729 -6.834 132 HA SER 1 HA SER 1 -13.362 0.819 -7.106 133 HB2 SER 1 HB2 SER 1 -12.997 1.348 -4.795 134 HB3 SER 1 HB1 SER 1 -13.935 -0.134 -4.930 135 HG SER 1 HG SER 1 -11.198 -0.464 -4.900 136 HA PRO 2 HA PRO 2 -8.803 0.933 -8.218 137 HB2 PRO 2 HB2 PRO 2 -9.213 2.826 -10.246 138 HB3 PRO 2 HB1 PRO 2 -9.192 1.067 -10.492 139 HG2 PRO 2 HG2 PRO 2 -11.525 2.901 -10.145 140 HG3 PRO 2 HG1 PRO 2 -11.325 1.536 -11.260 141 HD2 PRO 2 HD2 PRO 2 -12.783 1.296 -9.059 142 HD3 PRO 2 HD1 PRO 2 -11.761 -0.049 -9.601 143 H GLU 3 HN GLU 3 -11.178 3.522 -7.779 144 HA GLU 3 HA GLU 3 -9.322 5.620 -7.261 145 HB2 GLU 3 HB2 GLU 3 -12.218 5.205 -6.471 146 HB3 GLU 3 HB1 GLU 3 -11.330 6.701 -6.171 147 HG2 GLU 3 HG2 GLU 3 -10.956 7.042 -8.519 148 HG3 GLU 3 HG1 GLU 3 -11.587 5.437 -8.907 149 H GLU 4 HN GLU 4 -11.026 3.304 -5.170 150 HA GLU 4 HA GLU 4 -9.998 4.380 -2.727 151 HB2 GLU 4 HB2 GLU 4 -11.145 1.679 -3.434 152 HB3 GLU 4 HB1 GLU 4 -10.675 2.137 -1.797 153 HG2 GLU 4 HG2 GLU 4 -12.236 4.019 -1.839 154 HG3 GLU 4 HG1 GLU 4 -12.669 3.651 -3.508 155 H ARG 5 HN ARG 5 -8.958 1.850 -4.961 156 HA ARG 5 HA ARG 5 -6.829 0.877 -3.396 157 HB2 ARG 5 HB2 ARG 5 -7.487 -0.484 -5.198 158 HB3 ARG 5 HB1 ARG 5 -7.451 0.854 -6.341 159 HG2 ARG 5 HG2 ARG 5 -4.822 0.243 -5.031 160 HG3 ARG 5 HG1 ARG 5 -5.440 -1.001 -6.125 161 HD2 ARG 5 HD2 ARG 5 -5.694 0.646 -7.926 162 HD3 ARG 5 HD1 ARG 5 -5.138 1.934 -6.863 163 HE ARG 5 HE ARG 5 -3.233 -0.203 -7.008 164 HH11 ARG 5 HH11 ARG 5 -1.329 0.216 -8.157 165 HH12 ARG 5 HH12 ARG 5 -1.261 1.559 -9.249 166 HH21 ARG 5 HH21 ARG 5 -4.522 2.564 -8.628 167 HH22 ARG 5 HH22 ARG 5 -3.071 2.891 -9.516 168 H ALA 6 HN ALA 6 -7.033 3.482 -5.808 169 HA ALA 6 HA ALA 6 -4.313 4.030 -6.040 170 HB1 ALA 6 HB1 ALA 6 -5.032 6.291 -6.755 171 HB2 ALA 6 HB2 ALA 6 -6.650 5.952 -6.140 172 HB3 ALA 6 HB3 ALA 6 -6.012 5.027 -7.499 173 H GLN 7 HN GLN 7 -6.704 5.406 -3.800 174 HA GLN 7 HA GLN 7 -4.846 7.098 -2.445 175 HB2 GLN 7 HB2 GLN 7 -7.348 7.315 -2.328 176 HB3 GLN 7 HB1 GLN 7 -7.387 5.858 -1.338 177 HG2 GLN 7 HG2 GLN 7 -7.436 7.832 0.105 178 HG3 GLN 7 HG1 GLN 7 -5.909 6.973 0.325 179 HE21 GLN 7 HE21 GLN 7 -4.265 8.489 0.539 180 HE22 GLN 7 HE22 GLN 7 -4.109 9.896 -0.405 181 H LEU 8 HN LEU 8 -5.966 3.788 -1.812 182 HA LEU 8 HA LEU 8 -4.480 3.497 0.601 183 HB2 LEU 8 HB2 LEU 8 -6.022 1.702 -1.224 184 HB3 LEU 8 HB1 LEU 8 -4.869 0.929 -0.144 185 HG LEU 8 HG LEU 8 -7.233 1.155 0.757 186 HD11 LEU 8 HD11 LEU 8 -5.330 2.675 2.540 187 HD12 LEU 8 HD12 LEU 8 -4.995 0.994 2.129 188 HD13 LEU 8 HD13 LEU 8 -6.486 1.417 2.961 189 HD21 LEU 8 HD21 LEU 8 -7.338 3.618 -0.196 190 HD22 LEU 8 HD22 LEU 8 -6.583 4.048 1.334 191 HD23 LEU 8 HD23 LEU 8 -8.148 3.239 1.321 192 H CYS 9 HN CYS 9 -3.812 2.838 -2.746 193 HA CYS 9 HA CYS 9 -1.455 1.359 -2.410 194 HB2 CYS 9 HB2 CYS 9 -2.740 1.704 -4.570 195 HB3 CYS 9 HB1 CYS 9 -2.012 3.307 -4.653 196 H THR 10 HN THR 10 -2.063 4.840 -2.586 197 HA THR 10 HA THR 10 0.636 5.714 -2.568 198 HB THR 10 HB THR 10 -1.835 7.043 -1.484 199 HG1 THR 10 HG1 THR 10 -1.175 8.200 -3.653 200 HG21 THR 10 HG21 THR 10 -0.490 9.132 -1.896 201 HG22 THR 10 HG22 THR 10 0.922 8.090 -2.082 202 HG23 THR 10 HG23 THR 10 0.056 8.137 -0.547 203 H ALA 11 HN ALA 11 -1.638 4.982 0.060 204 HA ALA 11 HA ALA 11 -0.003 5.854 2.180 205 HB1 ALA 11 HB1 ALA 11 -2.290 5.352 2.649 206 HB2 ALA 11 HB2 ALA 11 -1.346 4.135 3.511 207 HB3 ALA 11 HB3 ALA 11 -2.135 3.726 1.989 208 H ALA 12 HN ALA 12 -0.270 2.677 0.578 209 HA ALA 12 HA ALA 12 1.642 1.362 2.220 210 HB1 ALA 12 HB1 ALA 12 1.781 -0.193 0.157 211 HB2 ALA 12 HB2 ALA 12 0.514 0.821 -0.522 212 HB3 ALA 12 HB3 ALA 12 0.228 -0.060 0.976 213 H GLU 13 HN GLU 13 1.871 3.049 -0.901 214 HA GLU 13 HA GLU 13 4.623 2.524 -1.339 215 HB2 GLU 13 HB2 GLU 13 3.090 3.251 -3.122 216 HB3 GLU 13 HB1 GLU 13 2.915 4.832 -2.341 217 HG2 GLU 13 HG2 GLU 13 5.341 5.236 -2.614 218 HG3 GLU 13 HG1 GLU 13 5.541 3.635 -3.326 219 H LYS 14 HN LYS 14 2.917 5.264 0.112 220 HA LYS 14 HA LYS 14 5.207 6.834 0.630 221 HB2 LYS 14 HB2 LYS 14 2.943 7.769 0.610 222 HB3 LYS 14 HB1 LYS 14 2.523 6.822 2.036 223 HG2 LYS 14 HG2 LYS 14 4.307 7.993 3.324 224 HG3 LYS 14 HG1 LYS 14 4.729 8.918 1.882 225 HD2 LYS 14 HD2 LYS 14 2.463 9.884 1.842 226 HD3 LYS 14 HD1 LYS 14 2.048 8.968 3.291 227 HE2 LYS 14 HE2 LYS 14 3.853 10.122 4.532 228 HE3 LYS 14 HE1 LYS 14 4.247 11.047 3.083 229 HZ1 LYS 14 HZ1 LYS 14 2.019 11.335 4.913 230 HZ2 LYS 14 HZ2 LYS 14 1.633 11.497 3.266 231 HZ3 LYS 14 HZ3 LYS 14 2.807 12.504 3.970 232 H ALA 15 HN ALA 15 3.443 4.452 2.569 233 HA ALA 15 HA ALA 15 4.903 4.779 4.950 234 HB1 ALA 15 HB1 ALA 15 3.972 2.635 5.605 235 HB2 ALA 15 HB2 ALA 15 3.589 2.252 3.929 236 HB3 ALA 15 HB3 ALA 15 2.735 3.557 4.753 237 H ASP 16 HN ASP 16 5.429 2.757 2.129 238 HA ASP 16 HA ASP 16 7.555 1.207 3.127 239 HB2 ASP 16 HB2 ASP 16 6.351 0.670 1.039 240 HB3 ASP 16 HB1 ASP 16 7.058 2.095 0.276 241 H GLU 17 HN GLU 17 7.511 4.342 1.446 242 HA GLU 17 HA GLU 17 10.294 4.652 1.198 243 HB2 GLU 17 HB2 GLU 17 8.630 6.025 -0.023 244 HB3 GLU 17 HB1 GLU 17 8.167 6.791 1.499 245 HG2 GLU 17 HG2 GLU 17 10.444 7.631 1.792 246 HG3 GLU 17 HG1 GLU 17 10.951 6.838 0.301 247 H LEU 18 HN LEU 18 8.018 5.508 3.770 248 HA LEU 18 HA LEU 18 9.802 6.973 5.378 249 HB2 LEU 18 HB2 LEU 18 7.355 5.366 6.087 250 HB3 LEU 18 HB1 LEU 18 8.222 6.385 7.239 251 HG LEU 18 HG LEU 18 7.079 7.364 4.604 252 HD11 LEU 18 HD11 LEU 18 5.371 6.618 6.293 253 HD12 LEU 18 HD12 LEU 18 5.279 8.326 5.872 254 HD13 LEU 18 HD13 LEU 18 6.019 7.831 7.391 255 HD21 LEU 18 HD21 LEU 18 7.366 9.607 6.048 256 HD22 LEU 18 HD22 LEU 18 8.696 8.955 5.101 257 HD23 LEU 18 HD23 LEU 18 8.629 8.655 6.837 258 H GLY 19 HN GLY 19 9.046 3.533 5.268 259 HA2 GLY 19 HA2 GLY 19 10.940 1.992 5.656 260 HA3 GLY 19 HA1 GLY 19 11.394 3.010 7.022 261 HB11 B74 100 HB11 0AA 100 1.447 -2.062 -1.191 262 HB12 B74 100 HB12 0AA 100 2.750 -3.127 -1.727 263 HG B74 100 HG 0AA 100 -0.214 -1.188 -2.697 264 HE1 B74 100 HE1 0AA 100 3.122 -3.531 -4.063 265 HE2 B74 100 HE2 0AA 100 0.985 -0.992 -6.816 266 HZ B74 100 HZ 0AA 100 2.856 -2.565 -6.343 267 HB21 B74 100 HB21 0AA 100 -1.720 -0.299 -4.369 268 HB22 B74 100 HB22 0AA 100 -1.322 -0.335 -6.090 Start of MODEL 5 1 H1 SER 1 HN SER 1 8.233 2.614 5.467 2 HA SER 1 HA SER 1 8.242 1.147 8.029 3 HB2 SER 1 HB2 SER 1 5.850 1.578 8.272 4 HB3 SER 1 HB1 SER 1 6.757 3.085 8.267 5 HG SER 1 HG SER 1 4.817 2.939 6.882 6 HA PRO 2 HA PRO 2 7.585 -1.461 4.151 7 HB2 PRO 2 HB2 PRO 2 8.984 -3.654 5.181 8 HB3 PRO 2 HB1 PRO 2 9.697 -2.386 4.160 9 HG2 PRO 2 HG2 PRO 2 9.732 -2.663 7.136 10 HG3 PRO 2 HG1 PRO 2 11.034 -2.170 6.034 11 HD2 PRO 2 HD2 PRO 2 9.703 -0.354 7.465 12 HD3 PRO 2 HD1 PRO 2 10.184 0.001 5.793 13 H GLU 3 HN GLU 3 7.309 -2.237 7.590 14 HA GLU 3 HA GLU 3 5.554 -4.467 7.297 15 HB2 GLU 3 HB2 GLU 3 6.072 -2.542 9.573 16 HB3 GLU 3 HB1 GLU 3 5.030 -3.965 9.711 17 HG2 GLU 3 HG2 GLU 3 6.843 -5.443 9.172 18 HG3 GLU 3 HG1 GLU 3 7.895 -4.089 8.751 19 H GLU 4 HN GLU 4 5.053 -0.984 7.740 20 HA GLU 4 HA GLU 4 2.222 -1.145 7.950 21 HB2 GLU 4 HB2 GLU 4 3.516 0.830 8.679 22 HB3 GLU 4 HB1 GLU 4 3.951 1.153 7.000 23 HG2 GLU 4 HG2 GLU 4 1.619 1.456 6.403 24 HG3 GLU 4 HG1 GLU 4 1.109 1.017 8.033 25 H ARG 5 HN ARG 5 4.471 -0.671 5.273 26 HA ARG 5 HA ARG 5 2.583 -0.253 3.236 27 HB2 ARG 5 HB2 ARG 5 4.809 0.299 2.725 28 HB3 ARG 5 HB1 ARG 5 5.422 -1.251 3.290 29 HG2 ARG 5 HG2 ARG 5 3.471 -1.405 1.024 30 HG3 ARG 5 HG1 ARG 5 5.005 -0.659 0.643 31 HD2 ARG 5 HD2 ARG 5 6.216 -2.618 1.511 32 HD3 ARG 5 HD1 ARG 5 4.695 -3.387 1.931 33 HE ARG 5 HE ARG 5 4.705 -2.673 -0.826 34 HH11 ARG 5 HH11 ARG 5 4.984 -4.354 -2.343 35 HH12 ARG 5 HH12 ARG 5 5.644 -5.871 -1.828 36 HH21 ARG 5 HH21 ARG 5 6.006 -4.897 1.480 37 HH22 ARG 5 HH22 ARG 5 6.222 -6.177 0.334 38 H ALA 6 HN ALA 6 4.072 -3.239 4.487 39 HA ALA 6 HA ALA 6 3.028 -4.991 2.576 40 HB1 ALA 6 HB1 ALA 6 4.702 -5.800 4.067 41 HB2 ALA 6 HB2 ALA 6 3.240 -6.711 4.441 42 HB3 ALA 6 HB3 ALA 6 3.740 -5.382 5.485 43 H GLN 7 HN GLN 7 1.641 -3.910 5.674 44 HA GLN 7 HA GLN 7 -0.736 -5.491 5.455 45 HB2 GLN 7 HB2 GLN 7 -0.150 -2.915 6.953 46 HB3 GLN 7 HB1 GLN 7 -1.623 -3.864 7.155 47 HG2 GLN 7 HG2 GLN 7 1.185 -4.918 7.603 48 HG3 GLN 7 HG1 GLN 7 0.098 -4.386 8.885 49 HE21 GLN 7 HE21 GLN 7 1.191 -7.163 7.503 50 HE22 GLN 7 HE22 GLN 7 -0.181 -8.152 7.700 51 H LEU 8 HN LEU 8 0.064 -2.161 4.501 52 HA LEU 8 HA LEU 8 -2.531 -1.481 3.584 53 HB2 LEU 8 HB2 LEU 8 0.179 -0.358 2.928 54 HB3 LEU 8 HB1 LEU 8 -1.328 0.322 2.319 55 HG LEU 8 HG LEU 8 -0.742 -0.108 5.264 56 HD11 LEU 8 HD11 LEU 8 -0.592 2.424 3.619 57 HD12 LEU 8 HD12 LEU 8 0.801 1.518 4.208 58 HD13 LEU 8 HD13 LEU 8 -0.298 2.293 5.351 59 HD21 LEU 8 HD21 LEU 8 -3.033 1.058 3.691 60 HD22 LEU 8 HD22 LEU 8 -2.633 1.794 5.241 61 HD23 LEU 8 HD23 LEU 8 -3.066 0.091 5.163 62 H CYS 9 HN CYS 9 0.279 -2.918 2.002 63 HA CYS 9 HA CYS 9 -0.603 -2.796 -0.652 64 HB2 CYS 9 HB2 CYS 9 1.486 -4.132 0.841 65 HB3 CYS 9 HB1 CYS 9 0.816 -5.249 -0.334 66 H THR 10 HN THR 10 -1.206 -5.186 1.882 67 HA THR 10 HA THR 10 -2.679 -7.033 0.323 68 HB THR 10 HB THR 10 -2.866 -6.357 3.249 69 HG1 THR 10 HG1 THR 10 -1.382 -8.252 1.776 70 HG21 THR 10 HG21 THR 10 -4.839 -7.563 2.667 71 HG22 THR 10 HG22 THR 10 -3.736 -8.724 3.400 72 HG23 THR 10 HG23 THR 10 -3.931 -8.678 1.647 73 H ALA 11 HN ALA 11 -3.679 -4.219 2.269 74 HA ALA 11 HA ALA 11 -6.450 -4.532 1.841 75 HB1 ALA 11 HB1 ALA 11 -5.020 -1.884 2.120 76 HB2 ALA 11 HB2 ALA 11 -5.310 -2.959 3.487 77 HB3 ALA 11 HB3 ALA 11 -6.672 -2.278 2.598 78 H ALA 12 HN ALA 12 -3.976 -2.706 0.032 79 HA ALA 12 HA ALA 12 -5.763 -1.681 -1.923 80 HB1 ALA 12 HB1 ALA 12 -3.871 -0.853 -3.000 81 HB2 ALA 12 HB2 ALA 12 -2.883 -2.250 -2.567 82 HB3 ALA 12 HB3 ALA 12 -3.271 -1.036 -1.352 83 H GLU 13 HN GLU 13 -3.666 -4.535 -1.846 84 HA GLU 13 HA GLU 13 -4.258 -5.457 -4.451 85 HB2 GLU 13 HB2 GLU 13 -2.295 -6.201 -3.161 86 HB3 GLU 13 HB1 GLU 13 -3.359 -7.024 -2.006 87 HG2 GLU 13 HG2 GLU 13 -4.208 -8.472 -3.808 88 HG3 GLU 13 HG1 GLU 13 -3.229 -7.611 -4.993 89 H LYS 14 HN LYS 14 -5.613 -6.233 -1.284 90 HA LYS 14 HA LYS 14 -7.415 -8.201 -2.178 91 HB2 LYS 14 HB2 LYS 14 -6.706 -7.928 0.181 92 HB3 LYS 14 HB1 LYS 14 -7.589 -6.410 0.261 93 HG2 LYS 14 HG2 LYS 14 -9.025 -8.077 1.229 94 HG3 LYS 14 HG1 LYS 14 -9.684 -7.752 -0.373 95 HD2 LYS 14 HD2 LYS 14 -8.664 -9.759 -1.273 96 HD3 LYS 14 HD1 LYS 14 -7.759 -10.024 0.215 97 HE2 LYS 14 HE2 LYS 14 -9.924 -10.307 1.415 98 HE3 LYS 14 HE1 LYS 14 -10.765 -10.136 -0.128 99 HZ1 LYS 14 HZ1 LYS 14 -9.982 -12.127 -0.887 100 HZ2 LYS 14 HZ2 LYS 14 -10.097 -12.478 0.771 101 HZ3 LYS 14 HZ3 LYS 14 -8.591 -12.091 0.085 102 H ALA 15 HN ALA 15 -7.702 -4.710 -1.711 103 HA ALA 15 HA ALA 15 -10.464 -4.477 -2.154 104 HB1 ALA 15 HB1 ALA 15 -9.919 -2.110 -2.758 105 HB2 ALA 15 HB2 ALA 15 -8.211 -2.534 -2.721 106 HB3 ALA 15 HB3 ALA 15 -9.175 -2.626 -1.247 107 H ASP 16 HN ASP 16 -7.734 -4.506 -4.387 108 HA ASP 16 HA ASP 16 -9.179 -3.891 -6.739 109 HB2 ASP 16 HB2 ASP 16 -6.722 -3.832 -6.602 110 HB3 ASP 16 HB1 ASP 16 -6.689 -5.585 -6.439 111 H GLU 17 HN GLU 17 -8.415 -6.940 -5.122 112 HA GLU 17 HA GLU 17 -9.461 -8.681 -7.078 113 HB2 GLU 17 HB2 GLU 17 -9.139 -8.971 -4.085 114 HB3 GLU 17 HB1 GLU 17 -9.660 -10.289 -5.134 115 HG2 GLU 17 HG2 GLU 17 -7.590 -10.106 -6.435 116 HG3 GLU 17 HG1 GLU 17 -7.074 -8.740 -5.448 117 H LEU 18 HN LEU 18 -10.956 -7.064 -4.305 118 HA LEU 18 HA LEU 18 -13.473 -8.333 -4.461 119 HB2 LEU 18 HB2 LEU 18 -12.666 -5.636 -3.390 120 HB3 LEU 18 HB1 LEU 18 -14.278 -6.323 -3.203 121 HG LEU 18 HG LEU 18 -11.727 -7.683 -2.287 122 HD11 LEU 18 HD11 LEU 18 -12.518 -7.047 -0.012 123 HD12 LEU 18 HD12 LEU 18 -13.794 -6.090 -0.763 124 HD13 LEU 18 HD13 LEU 18 -12.107 -5.652 -1.007 125 HD21 LEU 18 HD21 LEU 18 -13.237 -9.437 -2.449 126 HD22 LEU 18 HD22 LEU 18 -14.645 -8.399 -2.234 127 HD23 LEU 18 HD23 LEU 18 -13.664 -8.856 -0.844 128 H GLY 19 HN GLY 19 -12.196 -5.397 -5.968 129 HA2 GLY 19 HA2 GLY 19 -12.977 -4.987 -8.297 130 HA3 GLY 19 HA1 GLY 19 -14.608 -5.287 -7.706 131 H1 SER 1 HN SER 1 -11.893 -3.326 -6.434 132 HA SER 1 HA SER 1 -13.536 -0.895 -6.711 133 HB2 SER 1 HB2 SER 1 -12.950 -0.220 -4.436 134 HB3 SER 1 HB1 SER 1 -13.861 -1.725 -4.428 135 HG SER 1 HG SER 1 -11.890 -1.627 -3.101 136 HA PRO 2 HA PRO 2 -9.058 -0.589 -8.163 137 HB2 PRO 2 HB2 PRO 2 -9.674 1.136 -10.278 138 HB3 PRO 2 HB1 PRO 2 -9.566 -0.632 -10.411 139 HG2 PRO 2 HG2 PRO 2 -11.977 1.096 -10.069 140 HG3 PRO 2 HG1 PRO 2 -11.751 -0.332 -11.098 141 HD2 PRO 2 HD2 PRO 2 -13.096 -0.504 -8.795 142 HD3 PRO 2 HD1 PRO 2 -12.030 -1.825 -9.315 143 H GLU 3 HN GLU 3 -11.553 1.881 -7.736 144 HA GLU 3 HA GLU 3 -9.790 4.101 -7.438 145 HB2 GLU 3 HB2 GLU 3 -12.620 3.582 -6.498 146 HB3 GLU 3 HB1 GLU 3 -11.798 5.138 -6.321 147 HG2 GLU 3 HG2 GLU 3 -11.519 5.348 -8.697 148 HG3 GLU 3 HG1 GLU 3 -12.082 3.697 -8.966 149 H GLU 4 HN GLU 4 -11.242 1.794 -5.171 150 HA GLU 4 HA GLU 4 -10.241 3.058 -2.829 151 HB2 GLU 4 HB2 GLU 4 -12.090 1.421 -2.784 152 HB3 GLU 4 HB1 GLU 4 -10.966 0.154 -3.282 153 HG2 GLU 4 HG2 GLU 4 -9.648 0.465 -1.269 154 HG3 GLU 4 HG1 GLU 4 -10.657 1.825 -0.776 155 H ARG 5 HN ARG 5 -9.046 0.500 -4.950 156 HA ARG 5 HA ARG 5 -6.737 -0.171 -3.498 157 HB2 ARG 5 HB2 ARG 5 -7.394 -1.679 -5.176 158 HB3 ARG 5 HB1 ARG 5 -7.545 -0.409 -6.387 159 HG2 ARG 5 HG2 ARG 5 -4.809 -0.728 -5.217 160 HG3 ARG 5 HG1 ARG 5 -5.369 -2.070 -6.192 161 HD2 ARG 5 HD2 ARG 5 -5.864 -0.545 -8.065 162 HD3 ARG 5 HD1 ARG 5 -5.327 0.824 -7.105 163 HE ARG 5 HE ARG 5 -3.283 -1.157 -7.230 164 HH11 ARG 5 HH11 ARG 5 -1.488 -0.718 -8.564 165 HH12 ARG 5 HH12 ARG 5 -1.615 0.487 -9.802 166 HH21 ARG 5 HH21 ARG 5 -4.909 1.280 -9.066 167 HH22 ARG 5 HH22 ARG 5 -3.551 1.616 -10.086 168 H ALA 6 HN ALA 6 -7.296 2.246 -6.050 169 HA ALA 6 HA ALA 6 -4.635 3.025 -6.417 170 HB1 ALA 6 HB1 ALA 6 -6.278 3.802 -7.963 171 HB2 ALA 6 HB2 ALA 6 -5.668 5.236 -7.136 172 HB3 ALA 6 HB3 ALA 6 -7.227 4.553 -6.679 173 H GLN 7 HN GLN 7 -7.077 4.259 -4.147 174 HA GLN 7 HA GLN 7 -5.375 6.246 -2.981 175 HB2 GLN 7 HB2 GLN 7 -7.817 4.796 -1.910 176 HB3 GLN 7 HB1 GLN 7 -7.054 6.169 -1.112 177 HG2 GLN 7 HG2 GLN 7 -8.155 6.207 -3.937 178 HG3 GLN 7 HG1 GLN 7 -8.998 6.842 -2.524 179 HE21 GLN 7 HE21 GLN 7 -7.257 7.911 -5.095 180 HE22 GLN 7 HE22 GLN 7 -6.510 9.275 -4.401 181 H LEU 8 HN LEU 8 -6.095 2.862 -2.156 182 HA LEU 8 HA LEU 8 -4.564 2.831 0.238 183 HB2 LEU 8 HB2 LEU 8 -5.493 0.622 -1.580 184 HB3 LEU 8 HB1 LEU 8 -4.633 0.339 -0.068 185 HG LEU 8 HG LEU 8 -7.191 1.953 -0.274 186 HD11 LEU 8 HD11 LEU 8 -6.784 -0.909 0.607 187 HD12 LEU 8 HD12 LEU 8 -7.498 -0.418 -0.926 188 HD13 LEU 8 HD13 LEU 8 -8.314 -0.035 0.590 189 HD21 LEU 8 HD21 LEU 8 -5.379 1.097 1.977 190 HD22 LEU 8 HD22 LEU 8 -7.114 1.149 2.287 191 HD23 LEU 8 HD23 LEU 8 -6.270 2.603 1.769 192 H CYS 9 HN CYS 9 -3.817 2.145 -3.135 193 HA CYS 9 HA CYS 9 -1.297 0.963 -2.801 194 HB2 CYS 9 HB2 CYS 9 -2.768 1.346 -4.951 195 HB3 CYS 9 HB1 CYS 9 -1.835 2.829 -5.095 196 H THR 10 HN THR 10 -2.268 4.353 -3.049 197 HA THR 10 HA THR 10 0.312 5.514 -3.027 198 HB THR 10 HB THR 10 -2.319 6.566 -2.017 199 HG1 THR 10 HG1 THR 10 -0.963 6.753 -4.486 200 HG21 THR 10 HG21 THR 10 -0.617 7.924 -1.062 201 HG22 THR 10 HG22 THR 10 -1.214 8.799 -2.470 202 HG23 THR 10 HG23 THR 10 0.317 7.924 -2.559 203 H ALA 11 HN ALA 11 -1.956 4.696 -0.403 204 HA ALA 11 HA ALA 11 -0.370 5.733 1.688 205 HB1 ALA 11 HB1 ALA 11 -2.167 3.309 1.886 206 HB2 ALA 11 HB2 ALA 11 -2.786 4.960 1.841 207 HB3 ALA 11 HB3 ALA 11 -1.743 4.445 3.167 208 H ALA 12 HN ALA 12 -0.527 2.482 0.226 209 HA ALA 12 HA ALA 12 1.449 1.327 1.907 210 HB1 ALA 12 HB1 ALA 12 1.297 -0.555 0.537 211 HB2 ALA 12 HB2 ALA 12 1.027 0.400 -0.923 212 HB3 ALA 12 HB3 ALA 12 -0.267 0.208 0.255 213 H GLU 13 HN GLU 13 1.586 2.824 -1.299 214 HA GLU 13 HA GLU 13 4.351 2.409 -1.737 215 HB2 GLU 13 HB2 GLU 13 2.751 2.932 -3.538 216 HB3 GLU 13 HB1 GLU 13 2.515 4.555 -2.862 217 HG2 GLU 13 HG2 GLU 13 4.910 5.049 -3.206 218 HG3 GLU 13 HG1 GLU 13 5.177 3.418 -3.814 219 H LYS 14 HN LYS 14 2.519 5.130 -0.431 220 HA LYS 14 HA LYS 14 4.710 6.862 -0.073 221 HB2 LYS 14 HB2 LYS 14 2.342 7.595 -0.114 222 HB3 LYS 14 HB1 LYS 14 2.073 6.779 1.419 223 HG2 LYS 14 HG2 LYS 14 2.440 9.095 1.945 224 HG3 LYS 14 HG1 LYS 14 3.931 8.263 2.383 225 HD2 LYS 14 HD2 LYS 14 5.016 8.992 0.340 226 HD3 LYS 14 HD1 LYS 14 3.502 9.627 -0.294 227 HE2 LYS 14 HE2 LYS 14 3.456 11.255 1.590 228 HE3 LYS 14 HE1 LYS 14 5.024 10.640 2.119 229 HZ1 LYS 14 HZ1 LYS 14 6.085 11.511 0.311 230 HZ2 LYS 14 HZ2 LYS 14 4.868 12.677 0.519 231 HZ3 LYS 14 HZ3 LYS 14 4.703 11.476 -0.673 232 H ALA 15 HN ALA 15 3.148 4.489 2.027 233 HA ALA 15 HA ALA 15 4.532 5.080 4.397 234 HB1 ALA 15 HB1 ALA 15 3.950 2.727 5.029 235 HB2 ALA 15 HB2 ALA 15 3.399 2.462 3.379 236 HB3 ALA 15 HB3 ALA 15 2.576 3.635 4.405 237 H ASP 16 HN ASP 16 5.342 2.975 1.684 238 HA ASP 16 HA ASP 16 7.669 1.820 2.807 239 HB2 ASP 16 HB2 ASP 16 6.561 0.950 0.788 240 HB3 ASP 16 HB1 ASP 16 7.055 2.385 -0.102 241 H GLU 17 HN GLU 17 7.119 4.743 0.895 242 HA GLU 17 HA GLU 17 9.816 5.487 0.549 243 HB2 GLU 17 HB2 GLU 17 7.273 7.119 0.657 244 HB3 GLU 17 HB1 GLU 17 8.844 7.803 0.241 245 HG2 GLU 17 HG2 GLU 17 9.053 6.247 -1.641 246 HG3 GLU 17 HG1 GLU 17 7.518 5.493 -1.207 247 H LEU 18 HN LEU 18 7.481 6.184 3.119 248 HA LEU 18 HA LEU 18 9.072 8.013 4.566 249 HB2 LEU 18 HB2 LEU 18 6.864 6.162 5.445 250 HB3 LEU 18 HB1 LEU 18 7.595 7.380 6.487 251 HG LEU 18 HG LEU 18 6.313 7.979 3.803 252 HD11 LEU 18 HD11 LEU 18 4.471 8.921 5.181 253 HD12 LEU 18 HD12 LEU 18 5.259 8.277 6.620 254 HD13 LEU 18 HD13 LEU 18 4.647 7.179 5.387 255 HD21 LEU 18 HD21 LEU 18 7.693 9.812 4.163 256 HD22 LEU 18 HD22 LEU 18 7.677 9.627 5.916 257 HD23 LEU 18 HD23 LEU 18 6.290 10.333 5.090 258 H GLY 19 HN GLY 19 8.769 4.491 4.721 259 HA2 GLY 19 HA2 GLY 19 10.893 3.277 5.181 260 HA3 GLY 19 HA1 GLY 19 11.145 4.406 6.508 261 HB11 B74 100 HB11 0AA 100 1.904 -5.142 -2.961 262 HB12 B74 100 HB12 0AA 100 0.244 -4.705 -2.544 263 HG B74 100 HG 0AA 100 -0.055 -1.886 -3.108 264 HE1 B74 100 HE1 0AA 100 2.503 -4.635 -5.187 265 HE2 B74 100 HE2 0AA 100 0.139 -1.793 -7.393 266 HZ B74 100 HZ 0AA 100 1.856 -3.591 -7.347 267 HB21 B74 100 HB21 0AA 100 -1.832 -0.790 -4.402 268 HB22 B74 100 HB22 0AA 100 -1.856 -0.887 -6.166 Start of MODEL 6 1 H1 SER 1 HN SER 1 9.209 1.168 6.979 2 HA SER 1 HA SER 1 9.135 -0.716 9.257 3 HB2 SER 1 HB2 SER 1 6.908 1.178 8.471 4 HB3 SER 1 HB1 SER 1 6.793 -0.091 9.688 5 HG SER 1 HG SER 1 8.976 1.431 10.101 6 HA PRO 2 HA PRO 2 8.154 -2.669 5.117 7 HB2 PRO 2 HB2 PRO 2 9.417 -4.911 6.663 8 HB3 PRO 2 HB1 PRO 2 9.664 -4.429 4.972 9 HG2 PRO 2 HG2 PRO 2 11.492 -3.879 6.807 10 HG3 PRO 2 HG1 PRO 2 11.102 -2.700 5.537 11 HD2 PRO 2 HD2 PRO 2 10.281 -2.695 8.430 12 HD3 PRO 2 HD1 PRO 2 10.722 -1.327 7.381 13 H GLU 3 HN GLU 3 7.773 -3.870 8.443 14 HA GLU 3 HA GLU 3 5.724 -5.754 7.903 15 HB2 GLU 3 HB2 GLU 3 6.500 -4.247 10.413 16 HB3 GLU 3 HB1 GLU 3 5.260 -5.506 10.380 17 HG2 GLU 3 HG2 GLU 3 6.830 -7.161 9.670 18 HG3 GLU 3 HG1 GLU 3 8.065 -5.942 9.340 19 H GLU 4 HN GLU 4 5.671 -2.326 8.810 20 HA GLU 4 HA GLU 4 2.857 -2.120 9.074 21 HB2 GLU 4 HB2 GLU 4 4.411 -0.428 9.970 22 HB3 GLU 4 HB1 GLU 4 4.872 0.017 8.326 23 HG2 GLU 4 HG2 GLU 4 2.597 0.706 7.829 24 HG3 GLU 4 HG1 GLU 4 2.046 0.161 9.412 25 H ARG 5 HN ARG 5 5.082 -1.698 6.367 26 HA ARG 5 HA ARG 5 3.193 -0.785 4.492 27 HB2 ARG 5 HB2 ARG 5 5.455 -0.515 3.906 28 HB3 ARG 5 HB1 ARG 5 5.844 -2.193 4.267 29 HG2 ARG 5 HG2 ARG 5 3.786 -1.821 2.134 30 HG3 ARG 5 HG1 ARG 5 5.379 -1.233 1.727 31 HD2 ARG 5 HD2 ARG 5 6.371 -3.408 2.279 32 HD3 ARG 5 HD1 ARG 5 4.804 -4.018 2.772 33 HE ARG 5 HE ARG 5 4.221 -4.255 0.527 34 HH11 ARG 5 HH11 ARG 5 4.712 -4.233 -1.683 35 HH12 ARG 5 HH12 ARG 5 6.120 -3.396 -2.244 36 HH21 ARG 5 HH21 ARG 5 7.069 -2.341 0.922 37 HH22 ARG 5 HH22 ARG 5 7.458 -2.321 -0.766 38 H ALA 6 HN ALA 6 4.314 -4.061 5.305 39 HA ALA 6 HA ALA 6 2.870 -5.423 3.324 40 HB1 ALA 6 HB1 ALA 6 3.803 -6.270 6.070 41 HB2 ALA 6 HB2 ALA 6 4.584 -6.584 4.521 42 HB3 ALA 6 HB3 ALA 6 3.063 -7.383 4.918 43 H GLN 7 HN GLN 7 1.979 -4.514 6.626 44 HA GLN 7 HA GLN 7 -0.530 -5.813 6.655 45 HB2 GLN 7 HB2 GLN 7 0.792 -4.792 8.627 46 HB3 GLN 7 HB1 GLN 7 0.068 -3.258 8.149 47 HG2 GLN 7 HG2 GLN 7 -1.548 -5.760 8.720 48 HG3 GLN 7 HG1 GLN 7 -1.214 -4.516 9.922 49 HE21 GLN 7 HE21 GLN 7 -3.836 -5.336 8.592 50 HE22 GLN 7 HE22 GLN 7 -4.454 -3.883 7.952 51 H LEU 8 HN LEU 8 0.487 -2.594 5.613 52 HA LEU 8 HA LEU 8 -2.219 -1.768 4.999 53 HB2 LEU 8 HB2 LEU 8 0.497 -0.539 4.820 54 HB3 LEU 8 HB1 LEU 8 -0.758 0.116 3.770 55 HG LEU 8 HG LEU 8 -2.222 0.293 5.873 56 HD11 LEU 8 HD11 LEU 8 -0.701 -1.253 7.198 57 HD12 LEU 8 HD12 LEU 8 -1.144 0.242 8.010 58 HD13 LEU 8 HD13 LEU 8 0.447 0.073 7.274 59 HD21 LEU 8 HD21 LEU 8 -1.200 2.235 4.834 60 HD22 LEU 8 HD22 LEU 8 0.326 1.909 5.654 61 HD23 LEU 8 HD23 LEU 8 -1.093 2.384 6.587 62 H CYS 9 HN CYS 9 0.357 -3.396 3.391 63 HA CYS 9 HA CYS 9 -0.237 -2.775 0.717 64 HB2 CYS 9 HB2 CYS 9 1.811 -3.975 1.552 65 HB3 CYS 9 HB1 CYS 9 0.815 -5.417 1.739 66 H THR 10 HN THR 10 -1.418 -5.429 2.789 67 HA THR 10 HA THR 10 -3.034 -6.670 0.820 68 HB THR 10 HB THR 10 -2.356 -7.562 3.133 69 HG1 THR 10 HG1 THR 10 -3.739 -8.742 1.895 70 HG21 THR 10 HG21 THR 10 -4.938 -6.288 4.023 71 HG22 THR 10 HG22 THR 10 -3.404 -5.454 4.230 72 HG23 THR 10 HG23 THR 10 -3.666 -7.009 5.012 73 H ALA 11 HN ALA 11 -3.654 -4.019 3.065 74 HA ALA 11 HA ALA 11 -6.433 -3.818 2.654 75 HB1 ALA 11 HB1 ALA 11 -4.557 -1.498 3.141 76 HB2 ALA 11 HB2 ALA 11 -5.049 -2.620 4.409 77 HB3 ALA 11 HB3 ALA 11 -6.256 -1.624 3.598 78 H ALA 12 HN ALA 12 -3.707 -2.288 0.948 79 HA ALA 12 HA ALA 12 -5.326 -0.801 -0.862 80 HB1 ALA 12 HB1 ALA 12 -2.837 -0.475 -0.273 81 HB2 ALA 12 HB2 ALA 12 -3.310 -0.250 -1.956 82 HB3 ALA 12 HB3 ALA 12 -2.526 -1.747 -1.454 83 H GLU 13 HN GLU 13 -3.651 -3.925 -1.117 84 HA GLU 13 HA GLU 13 -4.420 -4.462 -3.795 85 HB2 GLU 13 HB2 GLU 13 -2.543 -5.609 -2.671 86 HB3 GLU 13 HB1 GLU 13 -3.689 -6.420 -1.597 87 HG2 GLU 13 HG2 GLU 13 -4.767 -7.490 -3.529 88 HG3 GLU 13 HG1 GLU 13 -3.679 -6.641 -4.625 89 H LYS 14 HN LYS 14 -5.819 -5.320 -0.673 90 HA LYS 14 HA LYS 14 -7.890 -6.973 -1.635 91 HB2 LYS 14 HB2 LYS 14 -7.214 -6.912 0.730 92 HB3 LYS 14 HB1 LYS 14 -7.813 -5.262 0.868 93 HG2 LYS 14 HG2 LYS 14 -10.092 -6.037 0.294 94 HG3 LYS 14 HG1 LYS 14 -9.488 -7.685 0.119 95 HD2 LYS 14 HD2 LYS 14 -8.802 -7.681 2.489 96 HD3 LYS 14 HD1 LYS 14 -9.417 -6.037 2.663 97 HE2 LYS 14 HE2 LYS 14 -11.678 -6.811 2.060 98 HE3 LYS 14 HE1 LYS 14 -11.069 -8.456 1.874 99 HZ1 LYS 14 HZ1 LYS 14 -10.182 -7.790 4.321 100 HZ2 LYS 14 HZ2 LYS 14 -11.615 -8.652 4.017 101 HZ3 LYS 14 HZ3 LYS 14 -11.668 -6.973 4.274 102 H ALA 15 HN ALA 15 -7.688 -3.479 -1.093 103 HA ALA 15 HA ALA 15 -10.388 -2.862 -1.530 104 HB1 ALA 15 HB1 ALA 15 -8.030 -1.138 -2.308 105 HB2 ALA 15 HB2 ALA 15 -8.604 -1.307 -0.649 106 HB3 ALA 15 HB3 ALA 15 -9.654 -0.600 -1.876 107 H ASP 16 HN ASP 16 -7.687 -3.219 -3.772 108 HA ASP 16 HA ASP 16 -9.046 -2.397 -6.114 109 HB2 ASP 16 HB2 ASP 16 -6.605 -2.655 -6.001 110 HB3 ASP 16 HB1 ASP 16 -6.791 -4.400 -5.848 111 H GLU 17 HN GLU 17 -8.742 -5.536 -4.522 112 HA GLU 17 HA GLU 17 -9.979 -7.107 -6.511 113 HB2 GLU 17 HB2 GLU 17 -9.779 -7.456 -3.512 114 HB3 GLU 17 HB1 GLU 17 -10.445 -8.681 -4.590 115 HG2 GLU 17 HG2 GLU 17 -8.339 -8.782 -5.831 116 HG3 GLU 17 HG1 GLU 17 -7.666 -7.497 -4.826 117 H LEU 18 HN LEU 18 -11.286 -5.246 -3.806 118 HA LEU 18 HA LEU 18 -13.947 -6.157 -3.957 119 HB2 LEU 18 HB2 LEU 18 -12.777 -3.552 -3.006 120 HB3 LEU 18 HB1 LEU 18 -14.483 -3.962 -2.837 121 HG LEU 18 HG LEU 18 -12.211 -5.675 -1.785 122 HD11 LEU 18 HD11 LEU 18 -12.491 -3.371 -0.714 123 HD12 LEU 18 HD12 LEU 18 -12.590 -4.754 0.369 124 HD13 LEU 18 HD13 LEU 18 -14.061 -3.937 -0.157 125 HD21 LEU 18 HD21 LEU 18 -15.208 -5.885 -1.759 126 HD22 LEU 18 HD22 LEU 18 -14.336 -6.435 -0.331 127 HD23 LEU 18 HD23 LEU 18 -13.995 -7.158 -1.897 128 H GLY 19 HN GLY 19 -12.275 -3.498 -5.577 129 HA2 GLY 19 HA2 GLY 19 -13.019 -3.184 -7.959 130 HA3 GLY 19 HA1 GLY 19 -14.656 -3.110 -7.314 131 H1 SER 1 HN SER 1 -11.700 -1.668 -5.957 132 HA SER 1 HA SER 1 -12.714 1.023 -6.613 133 HB2 SER 1 HB2 SER 1 -11.841 0.124 -3.857 134 HB3 SER 1 HB1 SER 1 -12.261 1.772 -4.317 135 HG SER 1 HG SER 1 -14.177 0.043 -5.092 136 HA PRO 2 HA PRO 2 -8.182 0.290 -7.600 137 HB2 PRO 2 HB2 PRO 2 -9.066 2.238 -9.708 138 HB3 PRO 2 HB1 PRO 2 -8.023 0.809 -9.860 139 HG2 PRO 2 HG2 PRO 2 -10.530 0.746 -10.717 140 HG3 PRO 2 HG1 PRO 2 -9.817 -0.659 -9.897 141 HD2 PRO 2 HD2 PRO 2 -11.769 1.358 -8.827 142 HD3 PRO 2 HD1 PRO 2 -11.662 -0.389 -8.504 143 H GLU 3 HN GLU 3 -10.150 3.252 -7.536 144 HA GLU 3 HA GLU 3 -8.029 5.081 -7.114 145 HB2 GLU 3 HB2 GLU 3 -10.983 5.199 -6.458 146 HB3 GLU 3 HB1 GLU 3 -9.883 6.562 -6.226 147 HG2 GLU 3 HG2 GLU 3 -9.357 6.653 -8.554 148 HG3 GLU 3 HG1 GLU 3 -10.149 5.104 -8.862 149 H GLU 4 HN GLU 4 -10.105 3.254 -4.897 150 HA GLU 4 HA GLU 4 -9.107 4.417 -2.513 151 HB2 GLU 4 HB2 GLU 4 -11.215 3.152 -2.583 152 HB3 GLU 4 HB1 GLU 4 -10.322 1.676 -2.952 153 HG2 GLU 4 HG2 GLU 4 -9.156 1.789 -0.831 154 HG3 GLU 4 HG1 GLU 4 -9.886 3.351 -0.464 155 H ARG 5 HN ARG 5 -8.154 1.612 -4.433 156 HA ARG 5 HA ARG 5 -6.181 0.637 -2.678 157 HB2 ARG 5 HB2 ARG 5 -6.864 -0.827 -4.387 158 HB3 ARG 5 HB1 ARG 5 -6.652 0.390 -5.641 159 HG2 ARG 5 HG2 ARG 5 -4.167 -0.285 -4.128 160 HG3 ARG 5 HG1 ARG 5 -4.817 -1.589 -5.091 161 HD2 ARG 5 HD2 ARG 5 -4.831 -0.168 -7.089 162 HD3 ARG 5 HD1 ARG 5 -4.261 1.195 -6.147 163 HE ARG 5 HE ARG 5 -2.118 0.277 -6.167 164 HH11 ARG 5 HH11 ARG 5 -0.597 -1.245 -6.872 165 HH12 ARG 5 HH12 ARG 5 -1.131 -2.741 -7.563 166 HH21 ARG 5 HH21 ARG 5 -4.501 -1.999 -7.205 167 HH22 ARG 5 HH22 ARG 5 -3.347 -3.169 -7.752 168 H ALA 6 HN ALA 6 -6.010 2.926 -5.392 169 HA ALA 6 HA ALA 6 -3.230 3.293 -5.367 170 HB1 ALA 6 HB1 ALA 6 -5.478 5.132 -6.197 171 HB2 ALA 6 HB2 ALA 6 -4.498 4.094 -7.232 172 HB3 ALA 6 HB3 ALA 6 -3.774 5.504 -6.459 173 H GLN 7 HN GLN 7 -5.807 4.971 -3.619 174 HA GLN 7 HA GLN 7 -4.152 6.923 -2.413 175 HB2 GLN 7 HB2 GLN 7 -6.728 6.854 -2.558 176 HB3 GLN 7 HB1 GLN 7 -6.651 5.801 -1.147 177 HG2 GLN 7 HG2 GLN 7 -5.332 8.529 -1.263 178 HG3 GLN 7 HG1 GLN 7 -6.948 8.254 -0.619 179 HE21 GLN 7 HE21 GLN 7 -4.353 9.080 0.774 180 HE22 GLN 7 HE22 GLN 7 -4.180 7.950 2.036 181 H LEU 8 HN LEU 8 -5.055 3.642 -1.484 182 HA LEU 8 HA LEU 8 -3.700 3.845 1.079 183 HB2 LEU 8 HB2 LEU 8 -5.314 1.778 -0.353 184 HB3 LEU 8 HB1 LEU 8 -4.179 1.207 0.869 185 HG LEU 8 HG LEU 8 -5.235 2.961 2.436 186 HD11 LEU 8 HD11 LEU 8 -6.362 4.159 0.503 187 HD12 LEU 8 HD12 LEU 8 -7.411 3.793 1.868 188 HD13 LEU 8 HD13 LEU 8 -7.475 2.802 0.412 189 HD21 LEU 8 HD21 LEU 8 -5.654 0.581 2.672 190 HD22 LEU 8 HD22 LEU 8 -6.871 0.637 1.397 191 HD23 LEU 8 HD23 LEU 8 -7.156 1.467 2.927 192 H CYS 9 HN CYS 9 -2.926 2.964 -2.158 193 HA CYS 9 HA CYS 9 -0.816 1.160 -1.706 194 HB2 CYS 9 HB2 CYS 9 -1.903 1.692 -3.922 195 HB3 CYS 9 HB1 CYS 9 -0.968 3.186 -3.942 196 H THR 10 HN THR 10 -0.789 4.705 -2.086 197 HA THR 10 HA THR 10 1.987 5.080 -1.804 198 HB THR 10 HB THR 10 0.183 6.772 -2.522 199 HG1 THR 10 HG1 THR 10 2.273 7.437 -2.321 200 HG21 THR 10 HG21 THR 10 0.144 7.446 0.419 201 HG22 THR 10 HG22 THR 10 -1.067 6.385 -0.291 202 HG23 THR 10 HG23 THR 10 -0.915 8.046 -0.858 203 H ALA 11 HN ALA 11 -0.597 4.819 0.590 204 HA ALA 11 HA ALA 11 0.915 5.572 2.845 205 HB1 ALA 11 HB1 ALA 11 -1.268 3.482 2.834 206 HB2 ALA 11 HB2 ALA 11 -1.601 5.210 2.708 207 HB3 ALA 11 HB3 ALA 11 -0.814 4.566 4.149 208 H ALA 12 HN ALA 12 0.385 2.382 1.349 209 HA ALA 12 HA ALA 12 1.948 0.936 3.237 210 HB1 ALA 12 HB1 ALA 12 0.210 0.052 1.545 211 HB2 ALA 12 HB2 ALA 12 1.657 -0.918 1.812 212 HB3 ALA 12 HB3 ALA 12 1.528 0.095 0.374 213 H GLU 13 HN GLU 13 2.657 2.262 0.019 214 HA GLU 13 HA GLU 13 5.342 1.358 -0.095 215 HB2 GLU 13 HB2 GLU 13 4.068 2.041 -2.093 216 HB3 GLU 13 HB1 GLU 13 4.063 3.712 -1.516 217 HG2 GLU 13 HG2 GLU 13 6.520 3.760 -1.590 218 HG3 GLU 13 HG1 GLU 13 6.552 2.073 -2.101 219 H LYS 14 HN LYS 14 3.865 4.375 0.975 220 HA LYS 14 HA LYS 14 6.247 5.800 1.471 221 HB2 LYS 14 HB2 LYS 14 4.038 6.878 1.335 222 HB3 LYS 14 HB1 LYS 14 3.546 6.068 2.820 223 HG2 LYS 14 HG2 LYS 14 5.358 7.206 4.054 224 HG3 LYS 14 HG1 LYS 14 5.891 7.983 2.562 225 HD2 LYS 14 HD2 LYS 14 3.705 9.114 2.374 226 HD3 LYS 14 HD1 LYS 14 3.180 8.343 3.871 227 HE2 LYS 14 HE2 LYS 14 5.002 9.454 5.097 228 HE3 LYS 14 HE1 LYS 14 5.557 10.210 3.603 229 HZ1 LYS 14 HZ1 LYS 14 2.948 10.862 3.644 230 HZ2 LYS 14 HZ2 LYS 14 4.202 11.862 4.208 231 HZ3 LYS 14 HZ3 LYS 14 3.326 10.896 5.298 232 H ALA 15 HN ALA 15 4.316 3.617 3.481 233 HA ALA 15 HA ALA 15 5.658 4.034 5.911 234 HB1 ALA 15 HB1 ALA 15 4.474 1.418 4.962 235 HB2 ALA 15 HB2 ALA 15 3.504 2.760 5.570 236 HB3 ALA 15 HB3 ALA 15 4.667 1.963 6.629 237 H ASP 16 HN ASP 16 6.326 1.855 3.219 238 HA ASP 16 HA ASP 16 8.464 0.440 4.420 239 HB2 ASP 16 HB2 ASP 16 7.355 -0.310 2.361 240 HB3 ASP 16 HB1 ASP 16 8.026 1.066 1.491 241 H GLU 17 HN GLU 17 8.339 3.436 2.552 242 HA GLU 17 HA GLU 17 11.117 3.851 2.294 243 HB2 GLU 17 HB2 GLU 17 8.793 5.786 2.366 244 HB3 GLU 17 HB1 GLU 17 10.449 6.276 2.013 245 HG2 GLU 17 HG2 GLU 17 10.528 4.748 0.104 246 HG3 GLU 17 HG1 GLU 17 8.902 4.170 0.476 247 H LEU 18 HN LEU 18 8.818 4.713 4.833 248 HA LEU 18 HA LEU 18 10.529 6.344 6.366 249 HB2 LEU 18 HB2 LEU 18 8.169 4.641 7.135 250 HB3 LEU 18 HB1 LEU 18 8.991 5.715 8.266 251 HG LEU 18 HG LEU 18 7.825 6.611 5.612 252 HD11 LEU 18 HD11 LEU 18 6.162 5.776 7.364 253 HD12 LEU 18 HD12 LEU 18 5.929 7.423 6.788 254 HD13 LEU 18 HD13 LEU 18 6.684 7.135 8.354 255 HD21 LEU 18 HD21 LEU 18 9.276 7.981 7.858 256 HD22 LEU 18 HD22 LEU 18 7.979 8.867 7.061 257 HD23 LEU 18 HD23 LEU 18 9.348 8.288 6.122 258 H GLY 19 HN GLY 19 9.957 2.859 6.385 259 HA2 GLY 19 HA2 GLY 19 12.060 1.543 6.809 260 HA3 GLY 19 HA1 GLY 19 12.245 2.533 8.252 261 HB11 B74 100 HB11 0AA 100 1.856 -2.602 -0.328 262 HB12 B74 100 HB12 0AA 100 3.174 -3.632 -0.897 263 HG B74 100 HG 0AA 100 0.195 -1.689 -1.868 264 HE1 B74 100 HE1 0AA 100 3.441 -4.150 -3.267 265 HE2 B74 100 HE2 0AA 100 1.523 -1.380 -5.952 266 HZ B74 100 HZ 0AA 100 3.240 -3.130 -5.528 267 HB21 B74 100 HB21 0AA 100 -1.058 -0.417 -3.423 268 HB22 B74 100 HB22 0AA 100 -0.781 -0.574 -5.160 Start of MODEL 7 1 H1 SER 1 HN SER 1 9.065 1.054 6.658 2 HA SER 1 HA SER 1 8.720 -0.558 9.115 3 HB2 SER 1 HB2 SER 1 6.478 0.297 9.336 4 HB3 SER 1 HB1 SER 1 7.605 1.650 9.309 5 HG SER 1 HG SER 1 7.110 1.952 7.130 6 HA PRO 2 HA PRO 2 7.799 -2.869 5.118 7 HB2 PRO 2 HB2 PRO 2 8.851 -5.280 6.039 8 HB3 PRO 2 HB1 PRO 2 9.772 -4.058 5.136 9 HG2 PRO 2 HG2 PRO 2 9.649 -4.531 8.085 10 HG3 PRO 2 HG1 PRO 2 11.050 -4.166 7.058 11 HD2 PRO 2 HD2 PRO 2 9.926 -2.264 8.559 12 HD3 PRO 2 HD1 PRO 2 10.548 -1.882 6.941 13 H GLU 3 HN GLU 3 7.344 -3.754 8.508 14 HA GLU 3 HA GLU 3 5.287 -5.682 8.071 15 HB2 GLU 3 HB2 GLU 3 6.048 -3.999 10.463 16 HB3 GLU 3 HB1 GLU 3 4.800 -5.251 10.504 17 HG2 GLU 3 HG2 GLU 3 6.384 -6.956 9.897 18 HG3 GLU 3 HG1 GLU 3 7.632 -5.751 9.564 19 H GLU 4 HN GLU 4 5.308 -2.193 8.684 20 HA GLU 4 HA GLU 4 2.478 -1.942 8.883 21 HB2 GLU 4 HB2 GLU 4 4.019 -0.221 9.722 22 HB3 GLU 4 HB1 GLU 4 4.541 0.116 8.072 23 HG2 GLU 4 HG2 GLU 4 2.305 0.806 7.454 24 HG3 GLU 4 HG1 GLU 4 1.687 0.356 9.040 25 H ARG 5 HN ARG 5 4.782 -1.693 6.226 26 HA ARG 5 HA ARG 5 2.977 -0.889 4.220 27 HB2 ARG 5 HB2 ARG 5 5.261 -0.663 3.726 28 HB3 ARG 5 HB1 ARG 5 5.640 -2.312 4.225 29 HG2 ARG 5 HG2 ARG 5 3.694 -2.054 1.950 30 HG3 ARG 5 HG1 ARG 5 5.344 -1.554 1.612 31 HD2 ARG 5 HD2 ARG 5 6.218 -3.716 2.358 32 HD3 ARG 5 HD1 ARG 5 4.599 -4.245 2.796 33 HE ARG 5 HE ARG 5 4.133 -4.599 0.533 34 HH11 ARG 5 HH11 ARG 5 4.772 -4.773 -1.642 35 HH12 ARG 5 HH12 ARG 5 6.261 -4.058 -2.160 36 HH21 ARG 5 HH21 ARG 5 7.059 -2.821 0.984 37 HH22 ARG 5 HH22 ARG 5 7.560 -2.951 -0.669 38 H ALA 6 HN ALA 6 3.998 -4.103 5.341 39 HA ALA 6 HA ALA 6 2.674 -5.602 3.390 40 HB1 ALA 6 HB1 ALA 6 4.324 -6.475 5.062 41 HB2 ALA 6 HB2 ALA 6 2.871 -7.464 4.908 42 HB3 ALA 6 HB3 ALA 6 3.055 -6.382 6.286 43 H GLN 7 HN GLN 7 1.515 -4.437 6.551 44 HA GLN 7 HA GLN 7 -1.052 -5.661 6.364 45 HB2 GLN 7 HB2 GLN 7 0.003 -4.729 8.454 46 HB3 GLN 7 HB1 GLN 7 -0.301 -3.110 7.827 47 HG2 GLN 7 HG2 GLN 7 -2.102 -3.725 9.339 48 HG3 GLN 7 HG1 GLN 7 -2.732 -3.663 7.692 49 HE21 GLN 7 HE21 GLN 7 -4.203 -5.357 7.465 50 HE22 GLN 7 HE22 GLN 7 -3.944 -6.947 8.016 51 H LEU 8 HN LEU 8 0.148 -2.433 5.464 52 HA LEU 8 HA LEU 8 -2.353 -1.402 4.628 53 HB2 LEU 8 HB2 LEU 8 0.458 -0.618 3.910 54 HB3 LEU 8 HB1 LEU 8 -0.970 0.274 3.388 55 HG LEU 8 HG LEU 8 -0.321 -0.345 6.282 56 HD11 LEU 8 HD11 LEU 8 0.139 2.143 4.633 57 HD12 LEU 8 HD12 LEU 8 1.369 1.111 5.354 58 HD13 LEU 8 HD13 LEU 8 0.306 2.063 6.385 59 HD21 LEU 8 HD21 LEU 8 -2.535 1.132 4.875 60 HD22 LEU 8 HD22 LEU 8 -1.970 1.769 6.417 61 HD23 LEU 8 HD23 LEU 8 -2.601 0.132 6.321 62 H CYS 9 HN CYS 9 0.190 -3.166 2.962 63 HA CYS 9 HA CYS 9 -0.784 -2.896 0.337 64 HB2 CYS 9 HB2 CYS 9 0.912 -4.954 1.720 65 HB3 CYS 9 HB1 CYS 9 0.446 -5.159 0.031 66 H THR 10 HN THR 10 -1.574 -5.182 2.915 67 HA THR 10 HA THR 10 -3.227 -6.902 1.391 68 HB THR 10 HB THR 10 -3.369 -6.122 4.294 69 HG1 THR 10 HG1 THR 10 -1.968 -7.708 4.626 70 HG21 THR 10 HG21 THR 10 -5.441 -7.146 3.709 71 HG22 THR 10 HG22 THR 10 -4.469 -8.378 4.514 72 HG23 THR 10 HG23 THR 10 -4.625 -8.385 2.756 73 H ALA 11 HN ALA 11 -3.956 -3.967 3.286 74 HA ALA 11 HA ALA 11 -6.738 -3.997 2.806 75 HB1 ALA 11 HB1 ALA 11 -4.935 -1.596 3.227 76 HB2 ALA 11 HB2 ALA 11 -5.661 -2.561 4.513 77 HB3 ALA 11 HB3 ALA 11 -6.688 -1.629 3.423 78 H ALA 12 HN ALA 12 -4.057 -2.430 1.055 79 HA ALA 12 HA ALA 12 -5.689 -1.227 -0.937 80 HB1 ALA 12 HB1 ALA 12 -3.709 -0.526 -1.916 81 HB2 ALA 12 HB2 ALA 12 -2.863 -2.029 -1.539 82 HB3 ALA 12 HB3 ALA 12 -3.152 -0.841 -0.275 83 H GLU 13 HN GLU 13 -3.930 -4.284 -0.780 84 HA GLU 13 HA GLU 13 -4.468 -5.124 -3.424 85 HB2 GLU 13 HB2 GLU 13 -2.704 -6.118 -2.028 86 HB3 GLU 13 HB1 GLU 13 -3.927 -6.779 -0.928 87 HG2 GLU 13 HG2 GLU 13 -4.860 -8.122 -2.771 88 HG3 GLU 13 HG1 GLU 13 -3.711 -7.410 -3.901 89 H LYS 14 HN LYS 14 -6.107 -5.731 -0.347 90 HA LYS 14 HA LYS 14 -8.116 -7.416 -1.385 91 HB2 LYS 14 HB2 LYS 14 -7.606 -7.349 0.988 92 HB3 LYS 14 HB1 LYS 14 -8.097 -5.656 1.067 93 HG2 LYS 14 HG2 LYS 14 -10.386 -6.233 0.517 94 HG3 LYS 14 HG1 LYS 14 -9.928 -7.897 0.152 95 HD2 LYS 14 HD2 LYS 14 -10.930 -7.918 2.329 96 HD3 LYS 14 HD1 LYS 14 -9.197 -8.112 2.573 97 HE2 LYS 14 HE2 LYS 14 -8.962 -5.771 3.174 98 HE3 LYS 14 HE1 LYS 14 -10.645 -5.455 2.753 99 HZ1 LYS 14 HZ1 LYS 14 -10.901 -5.794 4.957 100 HZ2 LYS 14 HZ2 LYS 14 -9.517 -6.770 5.095 101 HZ3 LYS 14 HZ3 LYS 14 -10.963 -7.422 4.486 102 H ALA 15 HN ALA 15 -7.996 -3.917 -0.829 103 HA ALA 15 HA ALA 15 -10.652 -3.359 -1.579 104 HB1 ALA 15 HB1 ALA 15 -8.948 -1.836 -0.401 105 HB2 ALA 15 HB2 ALA 15 -10.008 -1.087 -1.593 106 HB3 ALA 15 HB3 ALA 15 -8.342 -1.477 -2.018 107 H ASP 16 HN ASP 16 -7.674 -3.600 -3.439 108 HA ASP 16 HA ASP 16 -8.654 -2.625 -5.890 109 HB2 ASP 16 HB2 ASP 16 -6.257 -2.970 -5.396 110 HB3 ASP 16 HB1 ASP 16 -6.512 -4.713 -5.443 111 H GLU 17 HN GLU 17 -8.618 -5.893 -4.511 112 HA GLU 17 HA GLU 17 -9.621 -7.236 -6.774 113 HB2 GLU 17 HB2 GLU 17 -8.566 -8.379 -4.856 114 HB3 GLU 17 HB1 GLU 17 -9.942 -7.930 -3.842 115 HG2 GLU 17 HG2 GLU 17 -11.448 -9.192 -5.285 116 HG3 GLU 17 HG1 GLU 17 -10.120 -9.596 -6.370 117 H LEU 18 HN LEU 18 -11.209 -5.648 -4.036 118 HA LEU 18 HA LEU 18 -13.838 -6.483 -4.590 119 HB2 LEU 18 HB2 LEU 18 -12.783 -4.013 -3.235 120 HB3 LEU 18 HB1 LEU 18 -14.492 -4.440 -3.280 121 HG LEU 18 HG LEU 18 -12.306 -6.239 -2.188 122 HD11 LEU 18 HD11 LEU 18 -14.372 -4.723 -0.599 123 HD12 LEU 18 HD12 LEU 18 -12.770 -4.065 -0.920 124 HD13 LEU 18 HD13 LEU 18 -12.943 -5.560 -0.004 125 HD21 LEU 18 HD21 LEU 18 -14.555 -7.188 -1.069 126 HD22 LEU 18 HD22 LEU 18 -14.024 -7.727 -2.653 127 HD23 LEU 18 HD23 LEU 18 -15.281 -6.500 -2.524 128 H GLY 19 HN GLY 19 -11.986 -3.680 -5.703 129 HA2 GLY 19 HA2 GLY 19 -12.450 -3.051 -8.082 130 HA3 GLY 19 HA1 GLY 19 -14.155 -3.067 -7.649 131 H1 SER 1 HN SER 1 -11.257 -1.699 -6.039 132 HA SER 1 HA SER 1 -12.443 0.992 -6.248 133 HB2 SER 1 HB2 SER 1 -11.971 1.440 -3.931 134 HB3 SER 1 HB1 SER 1 -12.972 -0.007 -4.026 135 HG SER 1 HG SER 1 -11.095 -1.248 -3.797 136 HA PRO 2 HA PRO 2 -7.921 0.634 -7.505 137 HB2 PRO 2 HB2 PRO 2 -8.158 2.450 -9.606 138 HB3 PRO 2 HB1 PRO 2 -8.350 0.691 -9.766 139 HG2 PRO 2 HG2 PRO 2 -10.449 2.800 -9.488 140 HG3 PRO 2 HG1 PRO 2 -10.416 1.370 -10.540 141 HD2 PRO 2 HD2 PRO 2 -11.862 1.388 -8.293 142 HD3 PRO 2 HD1 PRO 2 -11.025 -0.086 -8.815 143 H GLU 3 HN GLU 3 -10.032 3.450 -7.165 144 HA GLU 3 HA GLU 3 -7.976 5.369 -6.715 145 HB2 GLU 3 HB2 GLU 3 -10.903 5.279 -5.957 146 HB3 GLU 3 HB1 GLU 3 -9.865 6.685 -5.686 147 HG2 GLU 3 HG2 GLU 3 -9.427 6.918 -8.032 148 HG3 GLU 3 HG1 GLU 3 -10.182 5.360 -8.386 149 H GLU 4 HN GLU 4 -9.883 3.275 -4.585 150 HA GLU 4 HA GLU 4 -8.849 4.356 -2.162 151 HB2 GLU 4 HB2 GLU 4 -10.920 3.038 -2.240 152 HB3 GLU 4 HB1 GLU 4 -9.996 1.614 -2.716 153 HG2 GLU 4 HG2 GLU 4 -8.757 1.667 -0.630 154 HG3 GLU 4 HG1 GLU 4 -9.558 3.161 -0.156 155 H ARG 5 HN ARG 5 -7.908 1.670 -4.250 156 HA ARG 5 HA ARG 5 -5.834 0.651 -2.643 157 HB2 ARG 5 HB2 ARG 5 -6.571 -0.733 -4.386 158 HB3 ARG 5 HB1 ARG 5 -6.481 0.553 -5.589 159 HG2 ARG 5 HG2 ARG 5 -3.891 -0.171 -4.254 160 HG3 ARG 5 HG1 ARG 5 -4.581 -1.394 -5.319 161 HD2 ARG 5 HD2 ARG 5 -4.702 0.208 -7.170 162 HD3 ARG 5 HD1 ARG 5 -4.086 1.487 -6.135 163 HE ARG 5 HE ARG 5 -1.940 0.579 -6.328 164 HH11 ARG 5 HH11 ARG 5 -0.445 -0.834 -7.304 165 HH12 ARG 5 HH12 ARG 5 -1.014 -2.229 -8.159 166 HH21 ARG 5 HH21 ARG 5 -4.364 -1.555 -7.549 167 HH22 ARG 5 HH22 ARG 5 -3.240 -2.637 -8.299 168 H ALA 6 HN ALA 6 -5.874 3.145 -5.171 169 HA ALA 6 HA ALA 6 -3.112 3.565 -5.321 170 HB1 ALA 6 HB1 ALA 6 -4.853 4.499 -6.873 171 HB2 ALA 6 HB2 ALA 6 -3.642 5.672 -6.353 172 HB3 ALA 6 HB3 ALA 6 -5.247 5.684 -5.626 173 H GLN 7 HN GLN 7 -5.552 5.090 -3.233 174 HA GLN 7 HA GLN 7 -3.742 6.869 -1.937 175 HB2 GLN 7 HB2 GLN 7 -6.257 7.037 -1.904 176 HB3 GLN 7 HB1 GLN 7 -6.290 5.650 -0.817 177 HG2 GLN 7 HG2 GLN 7 -6.410 7.692 0.500 178 HG3 GLN 7 HG1 GLN 7 -4.848 6.922 0.782 179 HE21 GLN 7 HE21 GLN 7 -3.308 8.566 0.942 180 HE22 GLN 7 HE22 GLN 7 -3.208 9.903 -0.106 181 H LEU 8 HN LEU 8 -4.871 3.575 -1.161 182 HA LEU 8 HA LEU 8 -3.511 3.404 1.323 183 HB2 LEU 8 HB2 LEU 8 -4.529 1.275 -0.535 184 HB3 LEU 8 HB1 LEU 8 -3.830 0.939 1.048 185 HG LEU 8 HG LEU 8 -6.175 2.805 0.594 186 HD11 LEU 8 HD11 LEU 8 -6.069 -0.094 1.436 187 HD12 LEU 8 HD12 LEU 8 -6.815 0.564 -0.017 188 HD13 LEU 8 HD13 LEU 8 -7.504 0.920 1.563 189 HD21 LEU 8 HD21 LEU 8 -4.666 1.842 3.017 190 HD22 LEU 8 HD22 LEU 8 -6.403 2.097 3.167 191 HD23 LEU 8 HD23 LEU 8 -5.356 3.426 2.690 192 H CYS 9 HN CYS 9 -2.610 2.650 -1.982 193 HA CYS 9 HA CYS 9 -0.208 1.281 -1.459 194 HB2 CYS 9 HB2 CYS 9 -1.127 2.971 -3.780 195 HB3 CYS 9 HB1 CYS 9 0.453 2.190 -3.764 196 H THR 10 HN THR 10 -0.937 4.728 -1.748 197 HA THR 10 HA THR 10 1.718 5.685 -1.664 198 HB THR 10 HB THR 10 -0.824 6.923 -0.638 199 HG1 THR 10 HG1 THR 10 -1.110 7.619 -2.634 200 HG21 THR 10 HG21 THR 10 1.025 8.116 0.294 201 HG22 THR 10 HG22 THR 10 0.421 9.064 -1.065 202 HG23 THR 10 HG23 THR 10 1.884 8.094 -1.246 203 H ALA 11 HN ALA 11 -0.641 5.050 0.935 204 HA ALA 11 HA ALA 11 1.033 5.893 3.046 205 HB1 ALA 11 HB1 ALA 11 -1.122 3.763 3.087 206 HB2 ALA 11 HB2 ALA 11 -1.396 5.494 3.300 207 HB3 ALA 11 HB3 ALA 11 -0.456 4.596 4.492 208 H ALA 12 HN ALA 12 0.512 2.688 1.573 209 HA ALA 12 HA ALA 12 2.334 1.311 3.263 210 HB1 ALA 12 HB1 ALA 12 1.877 -0.552 1.965 211 HB2 ALA 12 HB2 ALA 12 1.830 0.370 0.461 212 HB3 ALA 12 HB3 ALA 12 0.474 0.439 1.580 213 H GLU 13 HN GLU 13 2.645 2.818 0.091 214 HA GLU 13 HA GLU 13 5.317 2.033 -0.388 215 HB2 GLU 13 HB2 GLU 13 3.813 2.803 -2.166 216 HB3 GLU 13 HB1 GLU 13 3.760 4.424 -1.438 217 HG2 GLU 13 HG2 GLU 13 6.191 4.665 -1.770 218 HG3 GLU 13 HG1 GLU 13 6.287 3.028 -2.412 219 H LYS 14 HN LYS 14 3.901 4.957 1.017 220 HA LYS 14 HA LYS 14 6.333 6.326 1.443 221 HB2 LYS 14 HB2 LYS 14 4.192 7.479 1.459 222 HB3 LYS 14 HB1 LYS 14 3.677 6.543 2.862 223 HG2 LYS 14 HG2 LYS 14 5.399 7.546 4.239 224 HG3 LYS 14 HG1 LYS 14 6.149 8.303 2.833 225 HD2 LYS 14 HD2 LYS 14 4.902 10.017 3.951 226 HD3 LYS 14 HD1 LYS 14 3.982 9.590 2.512 227 HE2 LYS 14 HE2 LYS 14 2.465 8.215 3.824 228 HE3 LYS 14 HE1 LYS 14 3.446 8.452 5.271 229 HZ1 LYS 14 HZ1 LYS 14 1.931 10.084 5.590 230 HZ2 LYS 14 HZ2 LYS 14 1.606 10.282 3.934 231 HZ3 LYS 14 HZ3 LYS 14 3.005 10.963 4.617 232 H ALA 15 HN ALA 15 4.416 4.171 3.503 233 HA ALA 15 HA ALA 15 5.998 4.402 5.818 234 HB1 ALA 15 HB1 ALA 15 3.660 3.347 5.525 235 HB2 ALA 15 HB2 ALA 15 4.767 2.582 6.658 236 HB3 ALA 15 HB3 ALA 15 4.530 1.889 5.055 237 H ASP 16 HN ASP 16 6.204 2.268 3.028 238 HA ASP 16 HA ASP 16 8.196 0.535 4.003 239 HB2 ASP 16 HB2 ASP 16 6.857 0.098 1.981 240 HB3 ASP 16 HB1 ASP 16 7.704 1.397 1.146 241 H GLU 17 HN GLU 17 8.417 3.613 2.253 242 HA GLU 17 HA GLU 17 11.211 3.618 1.904 243 HB2 GLU 17 HB2 GLU 17 9.673 5.123 0.690 244 HB3 GLU 17 HB1 GLU 17 9.319 5.967 2.202 245 HG2 GLU 17 HG2 GLU 17 11.665 6.601 2.424 246 HG3 GLU 17 HG1 GLU 17 12.075 5.705 0.963 247 H LEU 18 HN LEU 18 9.126 4.769 4.525 248 HA LEU 18 HA LEU 18 11.105 6.092 6.025 249 HB2 LEU 18 HB2 LEU 18 8.550 4.738 6.858 250 HB3 LEU 18 HB1 LEU 18 9.540 5.698 7.954 251 HG LEU 18 HG LEU 18 8.405 6.720 5.333 252 HD11 LEU 18 HD11 LEU 18 7.476 7.412 8.117 253 HD12 LEU 18 HD12 LEU 18 6.726 6.136 7.163 254 HD13 LEU 18 HD13 LEU 18 6.698 7.799 6.588 255 HD21 LEU 18 HD21 LEU 18 8.925 8.950 6.729 256 HD22 LEU 18 HD22 LEU 18 10.162 8.178 5.750 257 HD23 LEU 18 HD23 LEU 18 10.129 7.907 7.490 258 H GLY 19 HN GLY 19 10.013 2.724 6.032 259 HA2 GLY 19 HA2 GLY 19 11.861 1.076 6.389 260 HA3 GLY 19 HA1 GLY 19 12.303 2.025 7.802 261 HB11 B74 100 HB11 0AA 100 2.305 -4.060 -1.896 262 HB12 B74 100 HB12 0AA 100 0.601 -3.656 -1.670 263 HG B74 100 HG 0AA 100 -0.174 -1.484 -2.563 264 HE1 B74 100 HE1 0AA 100 3.968 -1.925 -1.657 265 HE2 B74 100 HE2 0AA 100 2.718 0.610 -4.904 266 HZ B74 100 HZ 0AA 100 4.510 -0.266 -3.421 267 HB21 B74 100 HB21 0AA 100 -0.297 -0.916 -5.440 268 HB22 B74 100 HB22 0AA 100 0.433 0.689 -5.544 Start of MODEL 8 1 H1 SER 1 HN SER 1 8.361 2.588 5.908 2 HA SER 1 HA SER 1 8.240 1.117 8.464 3 HB2 SER 1 HB2 SER 1 5.744 1.428 8.415 4 HB3 SER 1 HB1 SER 1 6.650 2.896 8.766 5 HG SER 1 HG SER 1 6.519 2.917 6.225 6 HA PRO 2 HA PRO 2 8.099 -1.588 4.655 7 HB2 PRO 2 HB2 PRO 2 9.320 -3.347 6.770 8 HB3 PRO 2 HB1 PRO 2 9.767 -3.165 5.057 9 HG2 PRO 2 HG2 PRO 2 11.253 -2.043 6.906 10 HG3 PRO 2 HG1 PRO 2 10.852 -1.135 5.433 11 HD2 PRO 2 HD2 PRO 2 9.648 -0.877 8.182 12 HD3 PRO 2 HD1 PRO 2 10.104 0.402 7.032 13 H GLU 3 HN GLU 3 7.277 -2.242 8.035 14 HA GLU 3 HA GLU 3 5.577 -4.451 7.523 15 HB2 GLU 3 HB2 GLU 3 6.539 -3.956 9.744 16 HB3 GLU 3 HB1 GLU 3 5.503 -2.526 9.852 17 HG2 GLU 3 HG2 GLU 3 3.508 -3.895 9.693 18 HG3 GLU 3 HG1 GLU 3 4.482 -5.337 9.404 19 H GLU 4 HN GLU 4 4.968 -0.963 7.765 20 HA GLU 4 HA GLU 4 2.148 -1.151 7.621 21 HB2 GLU 4 HB2 GLU 4 4.065 1.045 6.827 22 HB3 GLU 4 HB1 GLU 4 2.311 1.222 6.736 23 HG2 GLU 4 HG2 GLU 4 2.086 0.806 9.108 24 HG3 GLU 4 HG1 GLU 4 3.804 0.434 9.253 25 H ARG 5 HN ARG 5 4.681 -1.012 5.180 26 HA ARG 5 HA ARG 5 3.058 -0.722 2.921 27 HB2 ARG 5 HB2 ARG 5 5.358 -0.432 2.633 28 HB3 ARG 5 HB1 ARG 5 5.755 -1.944 3.430 29 HG2 ARG 5 HG2 ARG 5 4.084 -2.146 0.954 30 HG3 ARG 5 HG1 ARG 5 5.764 -1.658 0.730 31 HD2 ARG 5 HD2 ARG 5 6.427 -3.694 2.133 32 HD3 ARG 5 HD1 ARG 5 4.759 -4.217 2.018 33 HE ARG 5 HE ARG 5 6.698 -4.145 -0.165 34 HH11 ARG 5 HH11 ARG 5 6.063 -5.265 -2.028 35 HH12 ARG 5 HH12 ARG 5 4.432 -5.829 -2.184 36 HH21 ARG 5 HH21 ARG 5 3.429 -4.599 0.901 37 HH22 ARG 5 HH22 ARG 5 2.943 -5.453 -0.524 38 H ALA 6 HN ALA 6 4.143 -3.702 4.585 39 HA ALA 6 HA ALA 6 2.950 -5.486 2.758 40 HB1 ALA 6 HB1 ALA 6 4.611 -6.079 4.558 41 HB2 ALA 6 HB2 ALA 6 3.230 -7.169 4.443 42 HB3 ALA 6 HB3 ALA 6 3.294 -5.958 5.723 43 H GLN 7 HN GLN 7 1.716 -4.060 5.770 44 HA GLN 7 HA GLN 7 -0.836 -5.359 5.601 45 HB2 GLN 7 HB2 GLN 7 0.083 -2.907 7.131 46 HB3 GLN 7 HB1 GLN 7 -1.494 -3.666 7.332 47 HG2 GLN 7 HG2 GLN 7 1.171 -5.054 7.766 48 HG3 GLN 7 HG1 GLN 7 0.135 -4.428 9.049 49 HE21 GLN 7 HE21 GLN 7 0.965 -7.303 7.884 50 HE22 GLN 7 HE22 GLN 7 -0.521 -8.131 7.947 51 H LEU 8 HN LEU 8 0.364 -2.161 4.607 52 HA LEU 8 HA LEU 8 -2.149 -1.121 3.817 53 HB2 LEU 8 HB2 LEU 8 0.669 -0.372 3.082 54 HB3 LEU 8 HB1 LEU 8 -0.743 0.514 2.508 55 HG LEU 8 HG LEU 8 -0.212 -0.018 5.449 56 HD11 LEU 8 HD11 LEU 8 1.615 1.306 4.486 57 HD12 LEU 8 HD12 LEU 8 0.609 2.304 5.536 58 HD13 LEU 8 HD13 LEU 8 0.442 2.419 3.784 59 HD21 LEU 8 HD21 LEU 8 -1.708 2.161 5.496 60 HD22 LEU 8 HD22 LEU 8 -2.462 0.583 5.311 61 HD23 LEU 8 HD23 LEU 8 -2.215 1.609 3.900 62 H CYS 9 HN CYS 9 0.372 -2.892 2.090 63 HA CYS 9 HA CYS 9 -0.733 -2.668 -0.496 64 HB2 CYS 9 HB2 CYS 9 1.153 -4.618 0.794 65 HB3 CYS 9 HB1 CYS 9 0.608 -4.858 -0.865 66 H THR 10 HN THR 10 -1.269 -4.980 2.115 67 HA THR 10 HA THR 10 -2.858 -6.826 0.693 68 HB THR 10 HB THR 10 -2.987 -5.984 3.581 69 HG1 THR 10 HG1 THR 10 -1.158 -6.976 3.643 70 HG21 THR 10 HG21 THR 10 -4.990 -7.170 3.097 71 HG22 THR 10 HG22 THR 10 -3.903 -8.336 3.852 72 HG23 THR 10 HG23 THR 10 -4.130 -8.347 2.102 73 H ALA 11 HN ALA 11 -3.705 -3.873 2.505 74 HA ALA 11 HA ALA 11 -6.497 -4.085 2.130 75 HB1 ALA 11 HB1 ALA 11 -6.485 -1.591 2.467 76 HB2 ALA 11 HB2 ALA 11 -4.722 -1.654 2.460 77 HB3 ALA 11 HB3 ALA 11 -5.630 -2.491 3.721 78 H ALA 12 HN ALA 12 -3.971 -2.500 0.174 79 HA ALA 12 HA ALA 12 -5.720 -1.482 -1.815 80 HB1 ALA 12 HB1 ALA 12 -2.900 -2.296 -2.468 81 HB2 ALA 12 HB2 ALA 12 -3.176 -0.985 -1.326 82 HB3 ALA 12 HB3 ALA 12 -3.796 -0.862 -2.971 83 H GLU 13 HN GLU 13 -3.840 -4.481 -1.590 84 HA GLU 13 HA GLU 13 -4.542 -5.521 -4.125 85 HB2 GLU 13 HB2 GLU 13 -2.626 -6.316 -2.799 86 HB3 GLU 13 HB1 GLU 13 -3.732 -6.968 -1.578 87 HG2 GLU 13 HG2 GLU 13 -4.702 -8.485 -3.255 88 HG3 GLU 13 HG1 GLU 13 -3.675 -7.792 -4.508 89 H LYS 14 HN LYS 14 -5.893 -5.991 -0.899 90 HA LYS 14 HA LYS 14 -7.914 -7.826 -1.644 91 HB2 LYS 14 HB2 LYS 14 -7.154 -7.574 0.661 92 HB3 LYS 14 HB1 LYS 14 -7.767 -5.925 0.714 93 HG2 LYS 14 HG2 LYS 14 -10.063 -6.757 0.315 94 HG3 LYS 14 HG1 LYS 14 -9.455 -8.409 0.223 95 HD2 LYS 14 HD2 LYS 14 -8.945 -6.730 2.675 96 HD3 LYS 14 HD1 LYS 14 -10.481 -7.565 2.474 97 HE2 LYS 14 HE2 LYS 14 -7.763 -8.919 2.381 98 HE3 LYS 14 HE1 LYS 14 -8.837 -8.907 3.775 99 HZ1 LYS 14 HZ1 LYS 14 -9.681 -10.747 2.879 100 HZ2 LYS 14 HZ2 LYS 14 -8.994 -10.451 1.353 101 HZ3 LYS 14 HZ3 LYS 14 -10.464 -9.715 1.784 102 H ALA 15 HN ALA 15 -7.802 -4.298 -1.438 103 HA ALA 15 HA ALA 15 -10.534 -3.799 -1.834 104 HB1 ALA 15 HB1 ALA 15 -8.173 -2.130 -2.732 105 HB2 ALA 15 HB2 ALA 15 -8.912 -2.072 -1.131 106 HB3 ALA 15 HB3 ALA 15 -9.831 -1.560 -2.546 107 H ASP 16 HN ASP 16 -7.903 -4.335 -4.126 108 HA ASP 16 HA ASP 16 -9.355 -3.768 -6.487 109 HB2 ASP 16 HB2 ASP 16 -6.987 -5.571 -5.959 110 HB3 ASP 16 HB1 ASP 16 -7.647 -5.300 -7.572 111 H GLU 17 HN GLU 17 -8.915 -6.720 -4.588 112 HA GLU 17 HA GLU 17 -10.293 -8.469 -6.337 113 HB2 GLU 17 HB2 GLU 17 -9.796 -8.560 -3.356 114 HB3 GLU 17 HB1 GLU 17 -10.566 -9.872 -4.247 115 HG2 GLU 17 HG2 GLU 17 -8.592 -10.084 -5.687 116 HG3 GLU 17 HG1 GLU 17 -7.826 -8.729 -4.858 117 H LEU 18 HN LEU 18 -11.366 -6.455 -3.624 118 HA LEU 18 HA LEU 18 -14.034 -7.375 -3.533 119 HB2 LEU 18 HB2 LEU 18 -12.798 -4.755 -2.708 120 HB3 LEU 18 HB1 LEU 18 -14.478 -5.184 -2.390 121 HG LEU 18 HG LEU 18 -12.100 -6.846 -1.509 122 HD11 LEU 18 HD11 LEU 18 -13.774 -4.809 -0.037 123 HD12 LEU 18 HD12 LEU 18 -12.039 -4.747 -0.337 124 HD13 LEU 18 HD13 LEU 18 -12.700 -5.954 0.764 125 HD21 LEU 18 HD21 LEU 18 -13.870 -8.352 -1.462 126 HD22 LEU 18 HD22 LEU 18 -15.082 -7.096 -1.218 127 HD23 LEU 18 HD23 LEU 18 -14.071 -7.622 0.126 128 H GLY 19 HN GLY 19 -12.489 -4.757 -5.346 129 HA2 GLY 19 HA2 GLY 19 -13.333 -4.339 -7.625 130 HA3 GLY 19 HA1 GLY 19 -14.964 -4.488 -6.977 131 H1 SER 1 HN SER 1 -12.000 -2.646 -6.165 132 HA SER 1 HA SER 1 -13.504 -0.131 -6.368 133 HB2 SER 1 HB2 SER 1 -12.532 0.591 -4.160 134 HB3 SER 1 HB1 SER 1 -13.766 -0.658 -4.036 135 HG SER 1 HG SER 1 -11.630 -2.012 -4.329 136 HA PRO 2 HA PRO 2 -9.263 -0.150 -8.350 137 HB2 PRO 2 HB2 PRO 2 -10.835 1.856 -9.950 138 HB3 PRO 2 HB1 PRO 2 -9.680 0.624 -10.509 139 HG2 PRO 2 HG2 PRO 2 -12.251 0.215 -10.822 140 HG3 PRO 2 HG1 PRO 2 -11.218 -1.109 -10.244 141 HD2 PRO 2 HD2 PRO 2 -13.086 0.645 -8.659 142 HD3 PRO 2 HD1 PRO 2 -12.812 -1.109 -8.529 143 H GLU 3 HN GLU 3 -11.425 2.515 -7.480 144 HA GLU 3 HA GLU 3 -9.427 4.518 -7.363 145 HB2 GLU 3 HB2 GLU 3 -11.843 5.009 -7.516 146 HB3 GLU 3 HB1 GLU 3 -12.054 4.399 -5.870 147 HG2 GLU 3 HG2 GLU 3 -10.549 6.089 -4.996 148 HG3 GLU 3 HG1 GLU 3 -10.162 6.633 -6.629 149 H GLU 4 HN GLU 4 -10.732 2.299 -4.915 150 HA GLU 4 HA GLU 4 -9.349 3.439 -2.727 151 HB2 GLU 4 HB2 GLU 4 -10.351 0.631 -3.229 152 HB3 GLU 4 HB1 GLU 4 -9.609 1.133 -1.708 153 HG2 GLU 4 HG2 GLU 4 -11.299 2.827 -1.367 154 HG3 GLU 4 HG1 GLU 4 -11.994 2.521 -2.959 155 H ARG 5 HN ARG 5 -8.457 1.017 -5.124 156 HA ARG 5 HA ARG 5 -6.034 0.199 -4.002 157 HB2 ARG 5 HB2 ARG 5 -6.865 -1.069 -5.773 158 HB3 ARG 5 HB1 ARG 5 -7.121 0.332 -6.797 159 HG2 ARG 5 HG2 ARG 5 -4.299 -0.195 -5.953 160 HG3 ARG 5 HG1 ARG 5 -5.003 -1.343 -7.093 161 HD2 ARG 5 HD2 ARG 5 -5.677 0.670 -8.529 162 HD3 ARG 5 HD1 ARG 5 -4.676 1.649 -7.476 163 HE ARG 5 HE ARG 5 -3.731 -0.366 -9.374 164 HH11 ARG 5 HH11 ARG 5 -1.502 -0.319 -9.773 165 HH12 ARG 5 HH12 ARG 5 -0.469 0.673 -8.798 166 HH21 ARG 5 HH21 ARG 5 -3.050 1.897 -6.833 167 HH22 ARG 5 HH22 ARG 5 -1.347 1.927 -7.138 168 H ALA 6 HN ALA 6 -6.700 2.896 -6.261 169 HA ALA 6 HA ALA 6 -4.015 3.690 -6.556 170 HB1 ALA 6 HB1 ALA 6 -5.958 4.479 -7.950 171 HB2 ALA 6 HB2 ALA 6 -4.874 5.763 -7.416 172 HB3 ALA 6 HB3 ALA 6 -6.421 5.520 -6.604 173 H GLN 7 HN GLN 7 -6.521 4.743 -4.281 174 HA GLN 7 HA GLN 7 -4.817 6.589 -2.900 175 HB2 GLN 7 HB2 GLN 7 -7.418 5.261 -2.092 176 HB3 GLN 7 HB1 GLN 7 -6.624 6.531 -1.164 177 HG2 GLN 7 HG2 GLN 7 -7.545 6.801 -4.042 178 HG3 GLN 7 HG1 GLN 7 -8.409 7.432 -2.641 179 HE21 GLN 7 HE21 GLN 7 -6.669 8.618 -5.063 180 HE22 GLN 7 HE22 GLN 7 -5.772 9.828 -4.271 181 H LEU 8 HN LEU 8 -5.707 3.185 -2.370 182 HA LEU 8 HA LEU 8 -4.439 2.986 0.171 183 HB2 LEU 8 HB2 LEU 8 -5.321 0.913 -1.821 184 HB3 LEU 8 HB1 LEU 8 -4.594 0.506 -0.269 185 HG LEU 8 HG LEU 8 -7.021 2.308 -0.522 186 HD11 LEU 8 HD11 LEU 8 -7.511 0.078 -1.438 187 HD12 LEU 8 HD12 LEU 8 -8.346 0.331 0.096 188 HD13 LEU 8 HD13 LEU 8 -6.889 -0.660 0.037 189 HD21 LEU 8 HD21 LEU 8 -7.268 1.318 1.912 190 HD22 LEU 8 HD22 LEU 8 -6.173 2.662 1.626 191 HD23 LEU 8 HD23 LEU 8 -5.536 1.025 1.762 192 H CYS 9 HN CYS 9 -3.377 2.385 -3.142 193 HA CYS 9 HA CYS 9 -0.887 1.198 -2.525 194 HB2 CYS 9 HB2 CYS 9 -1.878 2.739 -4.914 195 HB3 CYS 9 HB1 CYS 9 -0.231 2.119 -4.829 196 H THR 10 HN THR 10 -1.886 4.556 -2.905 197 HA THR 10 HA THR 10 0.653 5.760 -2.816 198 HB THR 10 HB THR 10 -1.990 6.760 -1.778 199 HG1 THR 10 HG1 THR 10 -2.433 6.848 -3.809 200 HG21 THR 10 HG21 THR 10 -0.285 8.149 -0.867 201 HG22 THR 10 HG22 THR 10 -0.924 9.008 -2.268 202 HG23 THR 10 HG23 THR 10 0.614 8.151 -2.385 203 H ALA 11 HN ALA 11 -1.610 4.870 -0.214 204 HA ALA 11 HA ALA 11 -0.051 5.893 1.905 205 HB1 ALA 11 HB1 ALA 11 -1.318 4.225 3.304 206 HB2 ALA 11 HB2 ALA 11 -2.030 3.604 1.815 207 HB3 ALA 11 HB3 ALA 11 -2.344 5.265 2.316 208 H ALA 12 HN ALA 12 -0.145 2.674 0.373 209 HA ALA 12 HA ALA 12 1.821 1.495 2.048 210 HB1 ALA 12 HB1 ALA 12 1.441 0.663 -0.819 211 HB2 ALA 12 HB2 ALA 12 0.152 0.397 0.353 212 HB3 ALA 12 HB3 ALA 12 1.735 -0.338 0.604 213 H GLU 13 HN GLU 13 2.003 3.115 -1.095 214 HA GLU 13 HA GLU 13 4.780 2.753 -1.508 215 HB2 GLU 13 HB2 GLU 13 3.190 3.304 -3.300 216 HB3 GLU 13 HB1 GLU 13 2.899 4.893 -2.567 217 HG2 GLU 13 HG2 GLU 13 5.277 5.478 -2.877 218 HG3 GLU 13 HG1 GLU 13 5.600 3.881 -3.546 219 H LYS 14 HN LYS 14 2.896 5.408 -0.133 220 HA LYS 14 HA LYS 14 5.075 7.139 0.384 221 HB2 LYS 14 HB2 LYS 14 2.766 7.926 0.290 222 HB3 LYS 14 HB1 LYS 14 2.352 6.969 1.706 223 HG2 LYS 14 HG2 LYS 14 3.973 8.251 3.061 224 HG3 LYS 14 HG1 LYS 14 4.430 9.191 1.640 225 HD2 LYS 14 HD2 LYS 14 1.553 9.100 2.544 226 HD3 LYS 14 HD1 LYS 14 2.693 10.195 3.320 227 HE2 LYS 14 HE2 LYS 14 2.153 10.116 0.332 228 HE3 LYS 14 HE1 LYS 14 1.461 11.284 1.453 229 HZ1 LYS 14 HZ1 LYS 14 3.269 12.477 0.998 230 HZ2 LYS 14 HZ2 LYS 14 4.115 11.153 0.349 231 HZ3 LYS 14 HZ3 LYS 14 4.089 11.406 2.028 232 H ALA 15 HN ALA 15 3.493 4.600 2.257 233 HA ALA 15 HA ALA 15 4.777 5.048 4.710 234 HB1 ALA 15 HB1 ALA 15 3.865 2.419 3.518 235 HB2 ALA 15 HB2 ALA 15 2.843 3.535 4.424 236 HB3 ALA 15 HB3 ALA 15 4.189 2.724 5.221 237 H ASP 16 HN ASP 16 5.751 3.178 1.875 238 HA ASP 16 HA ASP 16 8.072 2.014 2.996 239 HB2 ASP 16 HB2 ASP 16 7.358 2.735 0.149 240 HB3 ASP 16 HB1 ASP 16 8.844 1.890 0.584 241 H GLU 17 HN GLU 17 7.479 5.078 1.333 242 HA GLU 17 HA GLU 17 10.174 5.948 1.229 243 HB2 GLU 17 HB2 GLU 17 7.557 7.461 1.259 244 HB3 GLU 17 HB1 GLU 17 9.123 8.242 1.030 245 HG2 GLU 17 HG2 GLU 17 9.554 6.849 -0.942 246 HG3 GLU 17 HG1 GLU 17 8.022 6.009 -0.700 247 H LEU 18 HN LEU 18 7.622 6.355 3.656 248 HA LEU 18 HA LEU 18 9.027 8.118 5.354 249 HB2 LEU 18 HB2 LEU 18 6.820 6.147 5.913 250 HB3 LEU 18 HB1 LEU 18 7.435 7.285 7.110 251 HG LEU 18 HG LEU 18 6.351 8.091 4.394 252 HD11 LEU 18 HD11 LEU 18 5.061 8.010 7.125 253 HD12 LEU 18 HD12 LEU 18 4.548 7.153 5.673 254 HD13 LEU 18 HD13 LEU 18 4.397 8.906 5.760 255 HD21 LEU 18 HD21 LEU 18 7.638 9.917 5.037 256 HD22 LEU 18 HD22 LEU 18 7.465 9.579 6.757 257 HD23 LEU 18 HD23 LEU 18 6.139 10.318 5.864 258 H GLY 19 HN GLY 19 8.862 4.587 5.229 259 HA2 GLY 19 HA2 GLY 19 10.930 3.365 5.777 260 HA3 GLY 19 HA1 GLY 19 11.140 4.462 7.137 261 HB11 B74 100 HB11 0AA 100 2.410 -3.695 -2.857 262 HB12 B74 100 HB12 0AA 100 0.681 -3.458 -2.612 263 HG B74 100 HG 0AA 100 -0.339 -1.299 -3.377 264 HE1 B74 100 HE1 0AA 100 3.864 -1.373 -2.801 265 HE2 B74 100 HE2 0AA 100 2.183 0.787 -6.110 266 HZ B74 100 HZ 0AA 100 4.128 0.205 -4.676 267 HB21 B74 100 HB21 0AA 100 -0.582 -1.100 -6.386 268 HB22 B74 100 HB22 0AA 100 -0.112 0.588 -6.624 Start of MODEL 9 1 H1 SER 1 HN SER 1 8.978 1.004 6.807 2 HA SER 1 HA SER 1 8.491 -0.435 9.321 3 HB2 SER 1 HB2 SER 1 6.410 1.287 7.990 4 HB3 SER 1 HB1 SER 1 6.226 0.323 9.453 5 HG SER 1 HG SER 1 8.368 2.066 9.435 6 HA PRO 2 HA PRO 2 7.832 -2.802 5.300 7 HB2 PRO 2 HB2 PRO 2 8.984 -5.141 6.330 8 HB3 PRO 2 HB1 PRO 2 9.859 -3.908 5.397 9 HG2 PRO 2 HG2 PRO 2 9.707 -4.287 8.356 10 HG3 PRO 2 HG1 PRO 2 11.099 -3.854 7.347 11 HD2 PRO 2 HD2 PRO 2 9.815 -2.010 8.784 12 HD3 PRO 2 HD1 PRO 2 10.445 -1.616 7.173 13 H GLU 3 HN GLU 3 7.321 -3.683 8.692 14 HA GLU 3 HA GLU 3 5.391 -5.729 8.222 15 HB2 GLU 3 HB2 GLU 3 5.971 -3.957 10.613 16 HB3 GLU 3 HB1 GLU 3 4.796 -5.274 10.640 17 HG2 GLU 3 HG2 GLU 3 6.481 -6.906 10.171 18 HG3 GLU 3 HG1 GLU 3 7.676 -5.656 9.802 19 H GLU 4 HN GLU 4 5.177 -2.229 8.803 20 HA GLU 4 HA GLU 4 2.328 -2.151 8.851 21 HB2 GLU 4 HB2 GLU 4 3.783 -0.353 9.780 22 HB3 GLU 4 HB1 GLU 4 4.269 0.062 8.136 23 HG2 GLU 4 HG2 GLU 4 2.482 1.553 8.756 24 HG3 GLU 4 HG1 GLU 4 1.821 0.405 7.597 25 H ARG 5 HN ARG 5 4.788 -1.797 6.344 26 HA ARG 5 HA ARG 5 3.091 -1.006 4.253 27 HB2 ARG 5 HB2 ARG 5 5.409 -0.778 3.877 28 HB3 ARG 5 HB1 ARG 5 5.737 -2.443 4.350 29 HG2 ARG 5 HG2 ARG 5 3.892 -2.168 2.016 30 HG3 ARG 5 HG1 ARG 5 5.542 -1.607 1.732 31 HD2 ARG 5 HD2 ARG 5 6.443 -3.750 2.484 32 HD3 ARG 5 HD1 ARG 5 4.822 -4.327 2.867 33 HE ARG 5 HE ARG 5 4.434 -4.649 0.580 34 HH11 ARG 5 HH11 ARG 5 5.150 -4.777 -1.567 35 HH12 ARG 5 HH12 ARG 5 6.647 -4.035 -2.020 36 HH21 ARG 5 HH21 ARG 5 7.317 -2.839 1.166 37 HH22 ARG 5 HH22 ARG 5 7.877 -2.935 -0.471 38 H ALA 6 HN ALA 6 4.069 -4.224 5.408 39 HA ALA 6 HA ALA 6 2.862 -5.730 3.384 40 HB1 ALA 6 HB1 ALA 6 2.968 -7.595 4.951 41 HB2 ALA 6 HB2 ALA 6 3.162 -6.477 6.301 42 HB3 ALA 6 HB3 ALA 6 4.437 -6.625 5.092 43 H GLN 7 HN GLN 7 1.579 -4.590 6.494 44 HA GLN 7 HA GLN 7 -1.001 -5.796 6.199 45 HB2 GLN 7 HB2 GLN 7 -0.061 -3.398 7.802 46 HB3 GLN 7 HB1 GLN 7 -1.668 -4.107 7.946 47 HG2 GLN 7 HG2 GLN 7 0.928 -5.609 8.391 48 HG3 GLN 7 HG1 GLN 7 -0.088 -4.960 9.680 49 HE21 GLN 7 HE21 GLN 7 0.591 -7.835 8.302 50 HE22 GLN 7 HE22 GLN 7 -0.931 -8.588 8.388 51 H LEU 8 HN LEU 8 0.274 -2.596 5.365 52 HA LEU 8 HA LEU 8 -2.177 -1.501 4.461 53 HB2 LEU 8 HB2 LEU 8 0.684 -0.803 3.847 54 HB3 LEU 8 HB1 LEU 8 -0.695 0.114 3.235 55 HG LEU 8 HG LEU 8 -0.244 -0.460 6.176 56 HD11 LEU 8 HD11 LEU 8 0.514 1.889 6.314 57 HD12 LEU 8 HD12 LEU 8 0.425 2.003 4.557 58 HD13 LEU 8 HD13 LEU 8 1.584 0.908 5.311 59 HD21 LEU 8 HD21 LEU 8 -2.502 0.119 6.035 60 HD22 LEU 8 HD22 LEU 8 -2.278 1.104 4.590 61 HD23 LEU 8 HD23 LEU 8 -1.799 1.727 6.170 62 H CYS 9 HN CYS 9 0.393 -3.297 2.867 63 HA CYS 9 HA CYS 9 -0.425 -2.992 0.213 64 HB2 CYS 9 HB2 CYS 9 1.706 -4.120 1.167 65 HB3 CYS 9 HB1 CYS 9 0.705 -5.566 1.309 66 H THR 10 HN THR 10 -1.409 -5.277 2.717 67 HA THR 10 HA THR 10 -3.125 -6.890 1.139 68 HB THR 10 HB THR 10 -3.263 -6.195 4.065 69 HG1 THR 10 HG1 THR 10 -2.269 -8.587 3.004 70 HG21 THR 10 HG21 THR 10 -4.605 -8.305 2.397 71 HG22 THR 10 HG22 THR 10 -5.346 -7.140 3.494 72 HG23 THR 10 HG23 THR 10 -4.399 -8.480 4.141 73 H ALA 11 HN ALA 11 -3.729 -3.952 3.066 74 HA ALA 11 HA ALA 11 -6.515 -3.858 2.635 75 HB1 ALA 11 HB1 ALA 11 -6.395 -1.595 3.395 76 HB2 ALA 11 HB2 ALA 11 -4.708 -1.452 2.906 77 HB3 ALA 11 HB3 ALA 11 -5.142 -2.473 4.275 78 H ALA 12 HN ALA 12 -3.803 -2.424 0.819 79 HA ALA 12 HA ALA 12 -5.418 -1.140 -1.138 80 HB1 ALA 12 HB1 ALA 12 -2.866 -0.854 -0.548 81 HB2 ALA 12 HB2 ALA 12 -3.418 -0.585 -2.197 82 HB3 ALA 12 HB3 ALA 12 -2.641 -2.108 -1.762 83 H GLU 13 HN GLU 13 -3.778 -4.280 -1.028 84 HA GLU 13 HA GLU 13 -4.467 -5.102 -3.646 85 HB2 GLU 13 HB2 GLU 13 -2.672 -6.160 -2.345 86 HB3 GLU 13 HB1 GLU 13 -3.859 -6.786 -1.189 87 HG2 GLU 13 HG2 GLU 13 -4.939 -8.088 -2.988 88 HG3 GLU 13 HG1 GLU 13 -3.825 -7.409 -4.173 89 H LYS 14 HN LYS 14 -5.990 -5.622 -0.498 90 HA LYS 14 HA LYS 14 -8.090 -7.271 -1.410 91 HB2 LYS 14 HB2 LYS 14 -7.453 -7.105 0.934 92 HB3 LYS 14 HB1 LYS 14 -7.986 -5.425 0.986 93 HG2 LYS 14 HG2 LYS 14 -10.301 -6.168 0.374 94 HG3 LYS 14 HG1 LYS 14 -9.740 -7.840 0.371 95 HD2 LYS 14 HD2 LYS 14 -9.440 -6.070 2.793 96 HD3 LYS 14 HD1 LYS 14 -10.911 -6.997 2.502 97 HE2 LYS 14 HE2 LYS 14 -9.461 -9.068 2.329 98 HE3 LYS 14 HE1 LYS 14 -8.101 -8.083 2.868 99 HZ1 LYS 14 HZ1 LYS 14 -8.885 -8.929 4.820 100 HZ2 LYS 14 HZ2 LYS 14 -10.513 -8.874 4.337 101 HZ3 LYS 14 HZ3 LYS 14 -9.700 -7.443 4.763 102 H ALA 15 HN ALA 15 -7.815 -3.765 -0.989 103 HA ALA 15 HA ALA 15 -10.481 -3.112 -1.570 104 HB1 ALA 15 HB1 ALA 15 -8.730 -1.572 -0.603 105 HB2 ALA 15 HB2 ALA 15 -9.692 -0.865 -1.902 106 HB3 ALA 15 HB3 ALA 15 -8.054 -1.432 -2.226 107 H ASP 16 HN ASP 16 -7.687 -3.589 -3.655 108 HA ASP 16 HA ASP 16 -8.836 -2.714 -6.073 109 HB2 ASP 16 HB2 ASP 16 -6.424 -3.151 -5.803 110 HB3 ASP 16 HB1 ASP 16 -6.759 -4.876 -5.643 111 H GLU 17 HN GLU 17 -8.790 -5.920 -4.519 112 HA GLU 17 HA GLU 17 -10.114 -7.304 -6.593 113 HB2 GLU 17 HB2 GLU 17 -8.860 -8.422 -4.774 114 HB3 GLU 17 HB1 GLU 17 -10.086 -7.892 -3.619 115 HG2 GLU 17 HG2 GLU 17 -11.801 -9.135 -4.844 116 HG3 GLU 17 HG1 GLU 17 -10.609 -9.644 -6.037 117 H LEU 18 HN LEU 18 -11.271 -5.586 -3.719 118 HA LEU 18 HA LEU 18 -13.986 -6.305 -3.920 119 HB2 LEU 18 HB2 LEU 18 -12.641 -3.889 -2.727 120 HB3 LEU 18 HB1 LEU 18 -14.371 -4.209 -2.579 121 HG LEU 18 HG LEU 18 -12.219 -6.179 -1.750 122 HD11 LEU 18 HD11 LEU 18 -12.999 -5.472 0.595 123 HD12 LEU 18 HD12 LEU 18 -13.676 -4.050 -0.196 124 HD13 LEU 18 HD13 LEU 18 -11.943 -4.360 -0.273 125 HD21 LEU 18 HD21 LEU 18 -14.147 -7.474 -1.981 126 HD22 LEU 18 HD22 LEU 18 -15.229 -6.131 -1.614 127 HD23 LEU 18 HD23 LEU 18 -14.341 -6.933 -0.317 128 H GLY 19 HN GLY 19 -12.154 -3.626 -5.297 129 HA2 GLY 19 HA2 GLY 19 -12.826 -2.959 -7.599 130 HA3 GLY 19 HA1 GLY 19 -14.490 -2.960 -7.015 131 H1 SER 1 HN SER 1 -11.348 -1.556 -5.974 132 HA SER 1 HA SER 1 -12.541 1.112 -5.991 133 HB2 SER 1 HB2 SER 1 -11.277 -0.050 -3.517 134 HB3 SER 1 HB1 SER 1 -11.880 1.593 -3.727 135 HG SER 1 HG SER 1 -13.652 -0.404 -4.414 136 HA PRO 2 HA PRO 2 -8.103 0.684 -7.486 137 HB2 PRO 2 HB2 PRO 2 -8.497 2.481 -9.599 138 HB3 PRO 2 HB1 PRO 2 -8.668 0.716 -9.728 139 HG2 PRO 2 HG2 PRO 2 -10.775 2.798 -9.337 140 HG3 PRO 2 HG1 PRO 2 -10.799 1.353 -10.364 141 HD2 PRO 2 HD2 PRO 2 -12.090 1.409 -8.034 142 HD3 PRO 2 HD1 PRO 2 -11.271 -0.070 -8.572 143 H GLU 3 HN GLU 3 -10.199 3.508 -7.059 144 HA GLU 3 HA GLU 3 -8.121 5.441 -6.785 145 HB2 GLU 3 HB2 GLU 3 -10.998 5.367 -5.830 146 HB3 GLU 3 HB1 GLU 3 -9.952 6.779 -5.663 147 HG2 GLU 3 HG2 GLU 3 -9.698 6.989 -8.026 148 HG3 GLU 3 HG1 GLU 3 -10.427 5.405 -8.313 149 H GLU 4 HN GLU 4 -9.894 3.396 -4.482 150 HA GLU 4 HA GLU 4 -8.665 4.510 -2.160 151 HB2 GLU 4 HB2 GLU 4 -10.795 3.216 -2.118 152 HB3 GLU 4 HB1 GLU 4 -9.885 1.761 -2.525 153 HG2 GLU 4 HG2 GLU 4 -10.155 1.778 -0.136 154 HG3 GLU 4 HG1 GLU 4 -8.476 2.186 -0.466 155 H ARG 5 HN ARG 5 -7.944 1.799 -4.311 156 HA ARG 5 HA ARG 5 -5.839 0.687 -2.825 157 HB2 ARG 5 HB2 ARG 5 -6.696 -0.616 -4.598 158 HB3 ARG 5 HB1 ARG 5 -6.530 0.698 -5.759 159 HG2 ARG 5 HG2 ARG 5 -3.968 -0.149 -4.471 160 HG3 ARG 5 HG1 ARG 5 -4.721 -1.359 -5.519 161 HD2 ARG 5 HD2 ARG 5 -4.833 0.244 -7.366 162 HD3 ARG 5 HD1 ARG 5 -4.162 1.513 -6.343 163 HE ARG 5 HE ARG 5 -2.048 0.528 -6.571 164 HH11 ARG 5 HH11 ARG 5 -0.625 -0.933 -7.560 165 HH12 ARG 5 HH12 ARG 5 -1.254 -2.306 -8.408 166 HH21 ARG 5 HH21 ARG 5 -4.568 -1.516 -7.758 167 HH22 ARG 5 HH22 ARG 5 -3.489 -2.636 -8.521 168 H ALA 6 HN ALA 6 -5.902 3.247 -5.287 169 HA ALA 6 HA ALA 6 -3.135 3.598 -5.539 170 HB1 ALA 6 HB1 ALA 6 -3.675 5.793 -6.459 171 HB2 ALA 6 HB2 ALA 6 -5.289 5.713 -5.754 172 HB3 ALA 6 HB3 ALA 6 -4.837 4.602 -7.047 173 H GLN 7 HN GLN 7 -5.476 5.129 -3.360 174 HA GLN 7 HA GLN 7 -3.578 6.829 -2.051 175 HB2 GLN 7 HB2 GLN 7 -6.268 5.739 -1.165 176 HB3 GLN 7 HB1 GLN 7 -5.355 6.950 -0.267 177 HG2 GLN 7 HG2 GLN 7 -6.249 7.253 -3.149 178 HG3 GLN 7 HG1 GLN 7 -7.083 7.959 -1.763 179 HE21 GLN 7 HE21 GLN 7 -5.131 8.926 -4.170 180 HE22 GLN 7 HE22 GLN 7 -4.189 10.092 -3.367 181 H LEU 8 HN LEU 8 -4.794 3.567 -1.365 182 HA LEU 8 HA LEU 8 -3.428 3.265 1.106 183 HB2 LEU 8 HB2 LEU 8 -4.540 1.263 -0.853 184 HB3 LEU 8 HB1 LEU 8 -3.803 0.811 0.685 185 HG LEU 8 HG LEU 8 -6.096 2.777 0.449 186 HD11 LEU 8 HD11 LEU 8 -7.515 0.917 1.239 187 HD12 LEU 8 HD12 LEU 8 -6.134 -0.170 1.124 188 HD13 LEU 8 HD13 LEU 8 -6.796 0.566 -0.334 189 HD21 LEU 8 HD21 LEU 8 -5.181 3.188 2.561 190 HD22 LEU 8 HD22 LEU 8 -4.553 1.550 2.734 191 HD23 LEU 8 HD23 LEU 8 -6.273 1.867 2.966 192 H CYS 9 HN CYS 9 -2.592 2.567 -2.233 193 HA CYS 9 HA CYS 9 -0.239 1.110 -1.809 194 HB2 CYS 9 HB2 CYS 9 -1.506 1.590 -4.015 195 HB3 CYS 9 HB1 CYS 9 -0.580 3.090 -4.057 196 H THR 10 HN THR 10 -0.846 4.592 -1.959 197 HA THR 10 HA THR 10 1.853 5.461 -1.810 198 HB THR 10 HB THR 10 -0.663 6.792 -0.828 199 HG1 THR 10 HG1 THR 10 0.737 7.316 -3.212 200 HG21 THR 10 HG21 THR 10 2.137 7.795 -1.274 201 HG22 THR 10 HG22 THR 10 1.151 7.918 0.184 202 HG23 THR 10 HG23 THR 10 0.742 8.875 -1.240 203 H ALA 11 HN ALA 11 -0.583 4.801 0.702 204 HA ALA 11 HA ALA 11 0.997 5.588 2.901 205 HB1 ALA 11 HB1 ALA 11 -0.592 4.440 4.250 206 HB2 ALA 11 HB2 ALA 11 -1.005 3.329 2.944 207 HB3 ALA 11 HB3 ALA 11 -1.501 5.018 2.853 208 H ALA 12 HN ALA 12 0.595 2.426 1.306 209 HA ALA 12 HA ALA 12 2.359 1.009 3.026 210 HB1 ALA 12 HB1 ALA 12 0.606 0.105 1.332 211 HB2 ALA 12 HB2 ALA 12 2.106 -0.788 1.544 212 HB3 ALA 12 HB3 ALA 12 1.896 0.262 0.145 213 H GLU 13 HN GLU 13 2.797 2.632 -0.097 214 HA GLU 13 HA GLU 13 5.519 1.925 -0.451 215 HB2 GLU 13 HB2 GLU 13 4.105 2.720 -2.292 216 HB3 GLU 13 HB1 GLU 13 3.982 4.315 -1.531 217 HG2 GLU 13 HG2 GLU 13 6.440 4.585 -1.710 218 HG3 GLU 13 HG1 GLU 13 6.573 2.977 -2.418 219 H LYS 14 HN LYS 14 3.941 4.759 0.954 220 HA LYS 14 HA LYS 14 6.292 6.213 1.515 221 HB2 LYS 14 HB2 LYS 14 4.086 7.237 1.472 222 HB3 LYS 14 HB1 LYS 14 3.593 6.300 2.881 223 HG2 LYS 14 HG2 LYS 14 5.447 7.373 4.198 224 HG3 LYS 14 HG1 LYS 14 5.862 8.331 2.777 225 HD2 LYS 14 HD2 LYS 14 3.096 8.380 3.973 226 HD3 LYS 14 HD1 LYS 14 4.372 9.447 4.552 227 HE2 LYS 14 HE2 LYS 14 4.669 10.230 2.158 228 HE3 LYS 14 HE1 LYS 14 3.218 9.316 1.751 229 HZ1 LYS 14 HZ1 LYS 14 2.362 11.359 2.211 230 HZ2 LYS 14 HZ2 LYS 14 3.498 11.701 3.427 231 HZ3 LYS 14 HZ3 LYS 14 2.225 10.618 3.730 232 H ALA 15 HN ALA 15 4.403 3.895 3.409 233 HA ALA 15 HA ALA 15 5.809 4.160 5.824 234 HB1 ALA 15 HB1 ALA 15 3.612 2.946 5.458 235 HB2 ALA 15 HB2 ALA 15 4.777 2.090 6.469 236 HB3 ALA 15 HB3 ALA 15 4.549 1.612 4.786 237 H ASP 16 HN ASP 16 6.386 2.159 2.989 238 HA ASP 16 HA ASP 16 8.463 0.568 4.036 239 HB2 ASP 16 HB2 ASP 16 7.328 0.074 1.903 240 HB3 ASP 16 HB1 ASP 16 8.060 1.510 1.186 241 H GLU 17 HN GLU 17 8.521 3.714 2.369 242 HA GLU 17 HA GLU 17 11.327 3.987 2.283 243 HB2 GLU 17 HB2 GLU 17 9.790 5.345 0.913 244 HB3 GLU 17 HB1 GLU 17 9.196 6.140 2.373 245 HG2 GLU 17 HG2 GLU 17 11.440 6.992 2.844 246 HG3 GLU 17 HG1 GLU 17 12.077 6.169 1.422 247 H LEU 18 HN LEU 18 8.891 4.953 4.664 248 HA LEU 18 HA LEU 18 10.587 6.423 6.361 249 HB2 LEU 18 HB2 LEU 18 8.047 4.902 6.901 250 HB3 LEU 18 HB1 LEU 18 8.856 5.898 8.114 251 HG LEU 18 HG LEU 18 8.011 6.921 5.385 252 HD11 LEU 18 HD11 LEU 18 6.237 8.125 6.817 253 HD12 LEU 18 HD12 LEU 18 6.588 6.906 8.041 254 HD13 LEU 18 HD13 LEU 18 5.975 6.418 6.461 255 HD21 LEU 18 HD21 LEU 18 9.607 8.456 6.119 256 HD22 LEU 18 HD22 LEU 18 9.278 8.154 7.825 257 HD23 LEU 18 HD23 LEU 18 8.167 9.136 6.870 258 H GLY 19 HN GLY 19 9.760 2.998 6.264 259 HA2 GLY 19 HA2 GLY 19 11.607 1.441 6.821 260 HA3 GLY 19 HA1 GLY 19 11.932 2.460 8.223 261 HB11 B74 100 HB11 0AA 100 2.071 -2.838 -0.667 262 HB12 B74 100 HB12 0AA 100 3.257 -4.017 -1.237 263 HG B74 100 HG 0AA 100 0.618 -1.649 -2.172 264 HE1 B74 100 HE1 0AA 100 3.599 -4.402 -3.594 265 HE2 B74 100 HE2 0AA 100 1.852 -1.526 -6.286 266 HZ B74 100 HZ 0AA 100 3.473 -3.363 -5.853 267 HB21 B74 100 HB21 0AA 100 -0.751 -0.529 -3.846 268 HB22 B74 100 HB22 0AA 100 -0.314 -0.541 -5.557 Start of MODEL 10 1 H1 SER 1 HN SER 1 8.323 2.770 6.044 2 HA SER 1 HA SER 1 8.088 1.310 8.595 3 HB2 SER 1 HB2 SER 1 5.765 2.674 7.218 4 HB3 SER 1 HB1 SER 1 5.689 1.689 8.676 5 HG SER 1 HG SER 1 7.568 3.563 8.971 6 HA PRO 2 HA PRO 2 7.939 -1.331 4.719 7 HB2 PRO 2 HB2 PRO 2 9.292 -3.116 6.728 8 HB3 PRO 2 HB1 PRO 2 9.680 -2.846 5.015 9 HG2 PRO 2 HG2 PRO 2 11.162 -1.766 6.936 10 HG3 PRO 2 HG1 PRO 2 10.805 -0.864 5.448 11 HD2 PRO 2 HD2 PRO 2 9.629 -0.527 8.189 12 HD3 PRO 2 HD1 PRO 2 10.000 0.705 6.958 13 H GLU 3 HN GLU 3 7.292 -2.054 8.145 14 HA GLU 3 HA GLU 3 5.645 -4.333 7.749 15 HB2 GLU 3 HB2 GLU 3 5.779 -2.284 9.972 16 HB3 GLU 3 HB1 GLU 3 4.764 -3.730 10.040 17 HG2 GLU 3 HG2 GLU 3 6.652 -5.180 9.916 18 HG3 GLU 3 HG1 GLU 3 7.729 -3.851 9.461 19 H GLU 4 HN GLU 4 4.919 -0.863 7.941 20 HA GLU 4 HA GLU 4 2.082 -1.136 7.769 21 HB2 GLU 4 HB2 GLU 4 3.969 1.125 7.125 22 HB3 GLU 4 HB1 GLU 4 2.218 1.272 6.965 23 HG2 GLU 4 HG2 GLU 4 1.907 0.754 9.306 24 HG3 GLU 4 HG1 GLU 4 3.634 0.430 9.509 25 H ARG 5 HN ARG 5 4.669 -0.828 5.371 26 HA ARG 5 HA ARG 5 3.064 -0.477 3.098 27 HB2 ARG 5 HB2 ARG 5 5.391 -0.106 2.853 28 HB3 ARG 5 HB1 ARG 5 5.801 -1.676 3.537 29 HG2 ARG 5 HG2 ARG 5 4.058 -1.826 1.102 30 HG3 ARG 5 HG1 ARG 5 5.644 -1.141 0.813 31 HD2 ARG 5 HD2 ARG 5 6.716 -3.090 1.886 32 HD3 ARG 5 HD1 ARG 5 5.144 -3.785 2.228 33 HE ARG 5 HE ARG 5 5.436 -3.212 -0.564 34 HH11 ARG 5 HH11 ARG 5 5.692 -4.992 -1.946 35 HH12 ARG 5 HH12 ARG 5 6.145 -6.531 -1.294 36 HH21 ARG 5 HH21 ARG 5 6.284 -5.398 1.981 37 HH22 ARG 5 HH22 ARG 5 6.481 -6.761 0.931 38 H ALA 6 HN ALA 6 4.285 -3.449 4.646 39 HA ALA 6 HA ALA 6 3.254 -5.260 2.763 40 HB1 ALA 6 HB1 ALA 6 3.476 -5.812 5.725 41 HB2 ALA 6 HB2 ALA 6 4.894 -5.701 4.683 42 HB3 ALA 6 HB3 ALA 6 3.678 -6.945 4.389 43 H GLN 7 HN GLN 7 1.855 -4.013 5.792 44 HA GLN 7 HA GLN 7 -0.596 -5.477 5.535 45 HB2 GLN 7 HB2 GLN 7 0.103 -2.986 7.114 46 HB3 GLN 7 HB1 GLN 7 -1.415 -3.868 7.271 47 HG2 GLN 7 HG2 GLN 7 1.327 -5.081 7.704 48 HG3 GLN 7 HG1 GLN 7 0.261 -4.531 8.999 49 HE21 GLN 7 HE21 GLN 7 1.213 -7.321 7.565 50 HE22 GLN 7 HE22 GLN 7 -0.219 -8.235 7.705 51 H LEU 8 HN LEU 8 0.384 -2.191 4.669 52 HA LEU 8 HA LEU 8 -2.147 -1.309 3.792 53 HB2 LEU 8 HB2 LEU 8 0.631 -0.378 3.162 54 HB3 LEU 8 HB1 LEU 8 -0.812 0.429 2.564 55 HG LEU 8 HG LEU 8 -0.383 -0.132 5.511 56 HD11 LEU 8 HD11 LEU 8 0.234 2.413 3.992 57 HD12 LEU 8 HD12 LEU 8 1.450 1.298 4.608 58 HD13 LEU 8 HD13 LEU 8 0.404 2.168 5.728 59 HD21 LEU 8 HD21 LEU 8 -2.329 1.499 3.883 60 HD22 LEU 8 HD22 LEU 8 -1.964 1.947 5.545 61 HD23 LEU 8 HD23 LEU 8 -2.642 0.372 5.200 62 H CYS 9 HN CYS 9 0.522 -2.914 2.180 63 HA CYS 9 HA CYS 9 -0.297 -2.628 -0.470 64 HB2 CYS 9 HB2 CYS 9 1.889 -3.612 0.368 65 HB3 CYS 9 HB1 CYS 9 1.013 -5.104 0.662 66 H THR 10 HN THR 10 -1.155 -5.122 1.936 67 HA THR 10 HA THR 10 -2.775 -6.681 0.183 68 HB THR 10 HB THR 10 -3.874 -7.346 2.457 69 HG1 THR 10 HG1 THR 10 -2.205 -5.312 3.132 70 HG21 THR 10 HG21 THR 10 -2.349 -8.847 1.504 71 HG22 THR 10 HG22 THR 10 -1.704 -8.538 3.120 72 HG23 THR 10 HG23 THR 10 -0.985 -7.743 1.717 73 H ALA 11 HN ALA 11 -3.445 -3.843 2.162 74 HA ALA 11 HA ALA 11 -6.263 -3.885 1.966 75 HB1 ALA 11 HB1 ALA 11 -4.774 -2.377 3.415 76 HB2 ALA 11 HB2 ALA 11 -6.191 -1.624 2.684 77 HB3 ALA 11 HB3 ALA 11 -4.595 -1.366 1.981 78 H ALA 12 HN ALA 12 -3.790 -2.446 -0.151 79 HA ALA 12 HA ALA 12 -5.658 -1.282 -1.967 80 HB1 ALA 12 HB1 ALA 12 -3.337 -0.494 -1.806 81 HB2 ALA 12 HB2 ALA 12 -3.702 -1.020 -3.449 82 HB3 ALA 12 HB3 ALA 12 -2.760 -2.059 -2.378 83 H GLU 13 HN GLU 13 -3.697 -4.251 -2.097 84 HA GLU 13 HA GLU 13 -4.693 -5.128 -4.597 85 HB2 GLU 13 HB2 GLU 13 -2.607 -5.986 -3.532 86 HB3 GLU 13 HB1 GLU 13 -3.599 -6.809 -2.323 87 HG2 GLU 13 HG2 GLU 13 -3.031 -8.402 -4.067 88 HG3 GLU 13 HG1 GLU 13 -4.747 -8.044 -4.188 89 H LYS 14 HN LYS 14 -5.658 -5.853 -1.261 90 HA LYS 14 HA LYS 14 -7.667 -7.747 -1.895 91 HB2 LYS 14 HB2 LYS 14 -6.678 -7.415 0.364 92 HB3 LYS 14 HB1 LYS 14 -7.541 -5.886 0.499 93 HG2 LYS 14 HG2 LYS 14 -9.697 -7.134 0.133 94 HG3 LYS 14 HG1 LYS 14 -8.762 -8.632 0.146 95 HD2 LYS 14 HD2 LYS 14 -8.633 -6.667 2.431 96 HD3 LYS 14 HD1 LYS 14 -9.868 -7.922 2.364 97 HE2 LYS 14 HE2 LYS 14 -8.005 -9.615 2.107 98 HE3 LYS 14 HE1 LYS 14 -6.862 -8.314 2.425 99 HZ1 LYS 14 HZ1 LYS 14 -7.309 -9.406 4.454 100 HZ2 LYS 14 HZ2 LYS 14 -8.989 -9.299 4.224 101 HZ3 LYS 14 HZ3 LYS 14 -8.076 -7.895 4.517 102 H ALA 15 HN ALA 15 -7.736 -4.218 -1.468 103 HA ALA 15 HA ALA 15 -10.522 -3.881 -1.623 104 HB1 ALA 15 HB1 ALA 15 -8.244 -2.042 -2.388 105 HB2 ALA 15 HB2 ALA 15 -9.139 -2.056 -0.868 106 HB3 ALA 15 HB3 ALA 15 -9.934 -1.539 -2.356 107 H ASP 16 HN ASP 16 -8.042 -4.021 -4.127 108 HA ASP 16 HA ASP 16 -9.688 -3.337 -6.324 109 HB2 ASP 16 HB2 ASP 16 -7.167 -3.438 -6.326 110 HB3 ASP 16 HB1 ASP 16 -7.306 -5.197 -6.386 111 H GLU 17 HN GLU 17 -8.928 -6.431 -4.774 112 HA GLU 17 HA GLU 17 -10.240 -8.104 -6.643 113 HB2 GLU 17 HB2 GLU 17 -9.629 -8.456 -3.700 114 HB3 GLU 17 HB1 GLU 17 -10.306 -9.729 -4.708 115 HG2 GLU 17 HG2 GLU 17 -8.381 -9.640 -6.201 116 HG3 GLU 17 HG1 GLU 17 -7.712 -8.283 -5.291 117 H LEU 18 HN LEU 18 -11.356 -6.438 -3.725 118 HA LEU 18 HA LEU 18 -13.938 -7.574 -3.620 119 HB2 LEU 18 HB2 LEU 18 -12.890 -4.926 -2.628 120 HB3 LEU 18 HB1 LEU 18 -14.501 -5.540 -2.272 121 HG LEU 18 HG LEU 18 -11.945 -7.052 -1.658 122 HD11 LEU 18 HD11 LEU 18 -13.725 -5.561 0.275 123 HD12 LEU 18 HD12 LEU 18 -12.232 -4.890 -0.377 124 HD13 LEU 18 HD13 LEU 18 -12.184 -6.340 0.624 125 HD21 LEU 18 HD21 LEU 18 -13.596 -8.683 -1.676 126 HD22 LEU 18 HD22 LEU 18 -14.881 -7.562 -1.232 127 HD23 LEU 18 HD23 LEU 18 -13.749 -8.136 -0.018 128 H GLY 19 HN GLY 19 -12.669 -4.706 -5.236 129 HA2 GLY 19 HA2 GLY 19 -13.709 -4.290 -7.480 130 HA3 GLY 19 HA1 GLY 19 -15.266 -4.420 -6.670 131 H1 SER 1 HN SER 1 -12.198 -2.682 -6.006 132 HA SER 1 HA SER 1 -13.634 -0.132 -6.100 133 HB2 SER 1 HB2 SER 1 -12.042 -0.977 -3.670 134 HB3 SER 1 HB1 SER 1 -12.888 0.550 -3.904 135 HG SER 1 HG SER 1 -14.636 -1.341 -4.378 136 HA PRO 2 HA PRO 2 -9.353 -0.284 -8.028 137 HB2 PRO 2 HB2 PRO 2 -10.850 1.624 -9.808 138 HB3 PRO 2 HB1 PRO 2 -9.720 0.321 -10.243 139 HG2 PRO 2 HG2 PRO 2 -12.341 0.024 -10.573 140 HG3 PRO 2 HG1 PRO 2 -11.333 -1.331 -10.020 141 HD2 PRO 2 HD2 PRO 2 -13.214 0.389 -8.439 142 HD3 PRO 2 HD1 PRO 2 -12.846 -1.343 -8.258 143 H GLU 3 HN GLU 3 -11.590 2.401 -7.358 144 HA GLU 3 HA GLU 3 -9.676 4.495 -7.325 145 HB2 GLU 3 HB2 GLU 3 -12.351 4.173 -5.946 146 HB3 GLU 3 HB1 GLU 3 -11.409 5.669 -5.919 147 HG2 GLU 3 HG2 GLU 3 -11.544 5.915 -8.286 148 HG3 GLU 3 HG1 GLU 3 -12.156 4.267 -8.489 149 H GLU 4 HN GLU 4 -10.905 2.342 -4.777 150 HA GLU 4 HA GLU 4 -9.463 3.549 -2.634 151 HB2 GLU 4 HB2 GLU 4 -10.615 0.794 -3.033 152 HB3 GLU 4 HB1 GLU 4 -9.810 1.279 -1.541 153 HG2 GLU 4 HG2 GLU 4 -11.392 3.076 -1.208 154 HG3 GLU 4 HG1 GLU 4 -12.149 2.762 -2.774 155 H ARG 5 HN ARG 5 -8.700 0.973 -4.942 156 HA ARG 5 HA ARG 5 -6.299 0.099 -3.783 157 HB2 ARG 5 HB2 ARG 5 -7.211 -1.233 -5.516 158 HB3 ARG 5 HB1 ARG 5 -7.350 0.137 -6.615 159 HG2 ARG 5 HG2 ARG 5 -4.556 -0.382 -5.660 160 HG3 ARG 5 HG1 ARG 5 -5.244 -1.680 -6.622 161 HD2 ARG 5 HD2 ARG 5 -5.836 -0.075 -8.409 162 HD3 ARG 5 HD1 ARG 5 -5.176 1.241 -7.461 163 HE ARG 5 HE ARG 5 -3.241 -0.836 -7.834 164 HH11 ARG 5 HH11 ARG 5 -1.531 -0.388 -9.256 165 HH12 ARG 5 HH12 ARG 5 -1.663 0.929 -10.371 166 HH21 ARG 5 HH21 ARG 5 -4.837 1.850 -9.320 167 HH22 ARG 5 HH22 ARG 5 -3.534 2.197 -10.408 168 H ALA 6 HN ALA 6 -6.929 2.640 -6.209 169 HA ALA 6 HA ALA 6 -4.258 3.359 -6.670 170 HB1 ALA 6 HB1 ALA 6 -6.571 5.302 -6.695 171 HB2 ALA 6 HB2 ALA 6 -6.354 4.084 -7.952 172 HB3 ALA 6 HB3 ALA 6 -5.123 5.320 -7.700 173 H GLN 7 HN GLN 7 -6.630 4.642 -4.350 174 HA GLN 7 HA GLN 7 -4.816 6.542 -3.203 175 HB2 GLN 7 HB2 GLN 7 -7.395 5.337 -2.166 176 HB3 GLN 7 HB1 GLN 7 -6.532 6.658 -1.378 177 HG2 GLN 7 HG2 GLN 7 -7.549 6.728 -4.232 178 HG3 GLN 7 HG1 GLN 7 -8.368 7.472 -2.857 179 HE21 GLN 7 HE21 GLN 7 -6.543 8.368 -5.402 180 HE22 GLN 7 HE22 GLN 7 -5.652 9.647 -4.713 181 H LEU 8 HN LEU 8 -5.779 3.249 -2.369 182 HA LEU 8 HA LEU 8 -4.371 3.136 0.087 183 HB2 LEU 8 HB2 LEU 8 -5.402 1.011 -1.758 184 HB3 LEU 8 HB1 LEU 8 -4.614 0.645 -0.231 185 HG LEU 8 HG LEU 8 -6.979 2.533 -0.413 186 HD11 LEU 8 HD11 LEU 8 -6.987 -0.431 0.207 187 HD12 LEU 8 HD12 LEU 8 -7.620 0.294 -1.268 188 HD13 LEU 8 HD13 LEU 8 -8.381 0.643 0.284 189 HD21 LEU 8 HD21 LEU 8 -5.468 1.167 1.812 190 HD22 LEU 8 HD22 LEU 8 -7.148 1.643 2.032 191 HD23 LEU 8 HD23 LEU 8 -5.943 2.856 1.660 192 H CYS 9 HN CYS 9 -3.523 2.403 -3.226 193 HA CYS 9 HA CYS 9 -1.138 1.008 -2.796 194 HB2 CYS 9 HB2 CYS 9 -2.335 1.370 -5.010 195 HB3 CYS 9 HB1 CYS 9 -1.609 2.967 -5.049 196 H THR 10 HN THR 10 -1.716 4.505 -3.107 197 HA THR 10 HA THR 10 0.983 5.320 -2.910 198 HB THR 10 HB THR 10 -0.165 7.488 -1.987 199 HG1 THR 10 HG1 THR 10 -2.212 5.697 -2.193 200 HG21 THR 10 HG21 THR 10 0.576 7.471 -4.224 201 HG22 THR 10 HG22 THR 10 -1.131 7.915 -4.317 202 HG23 THR 10 HG23 THR 10 -0.627 6.269 -4.703 203 H ALA 11 HN ALA 11 -1.444 4.577 -0.464 204 HA ALA 11 HA ALA 11 -0.077 5.594 1.778 205 HB1 ALA 11 HB1 ALA 11 -2.483 4.713 1.628 206 HB2 ALA 11 HB2 ALA 11 -1.579 4.308 3.087 207 HB3 ALA 11 HB3 ALA 11 -1.785 3.104 1.814 208 H ALA 12 HN ALA 12 0.028 2.397 0.217 209 HA ALA 12 HA ALA 12 1.849 1.261 2.089 210 HB1 ALA 12 HB1 ALA 12 0.405 -0.110 0.625 211 HB2 ALA 12 HB2 ALA 12 2.106 -0.526 0.421 212 HB3 ALA 12 HB3 ALA 12 1.293 0.474 -0.781 213 H GLU 13 HN GLU 13 2.281 2.639 -1.164 214 HA GLU 13 HA GLU 13 5.092 2.278 -1.238 215 HB2 GLU 13 HB2 GLU 13 3.672 2.680 -3.246 216 HB3 GLU 13 HB1 GLU 13 3.427 4.344 -2.700 217 HG2 GLU 13 HG2 GLU 13 5.234 4.371 -4.298 218 HG3 GLU 13 HG1 GLU 13 5.945 4.630 -2.714 219 H LYS 14 HN LYS 14 3.059 5.034 -0.318 220 HA LYS 14 HA LYS 14 5.171 6.855 0.185 221 HB2 LYS 14 HB2 LYS 14 2.784 7.488 -0.099 222 HB3 LYS 14 HB1 LYS 14 2.424 6.774 1.469 223 HG2 LYS 14 HG2 LYS 14 4.129 8.318 2.501 224 HG3 LYS 14 HG1 LYS 14 4.315 9.070 0.913 225 HD2 LYS 14 HD2 LYS 14 1.621 8.839 2.251 226 HD3 LYS 14 HD1 LYS 14 2.691 10.205 2.559 227 HE2 LYS 14 HE2 LYS 14 2.777 10.585 0.060 228 HE3 LYS 14 HE1 LYS 14 1.524 9.361 -0.107 229 HZ1 LYS 14 HZ1 LYS 14 0.499 11.478 -0.023 230 HZ2 LYS 14 HZ2 LYS 14 1.335 11.899 1.394 231 HZ3 LYS 14 HZ3 LYS 14 0.154 10.679 1.433 232 H ALA 15 HN ALA 15 3.455 4.520 2.241 233 HA ALA 15 HA ALA 15 4.613 5.260 4.694 234 HB1 ALA 15 HB1 ALA 15 3.553 2.607 3.700 235 HB2 ALA 15 HB2 ALA 15 2.699 3.797 4.683 236 HB3 ALA 15 HB3 ALA 15 4.048 2.890 5.369 237 H ASP 16 HN ASP 16 5.675 3.022 2.182 238 HA ASP 16 HA ASP 16 7.894 1.936 3.562 239 HB2 ASP 16 HB2 ASP 16 6.868 1.043 1.432 240 HB3 ASP 16 HB1 ASP 16 7.685 2.353 0.576 241 H GLU 17 HN GLU 17 7.532 4.774 1.469 242 HA GLU 17 HA GLU 17 10.269 5.479 1.337 243 HB2 GLU 17 HB2 GLU 17 7.747 7.137 1.101 244 HB3 GLU 17 HB1 GLU 17 9.359 7.771 0.791 245 HG2 GLU 17 HG2 GLU 17 9.724 6.127 -0.969 246 HG3 GLU 17 HG1 GLU 17 8.166 5.374 -0.619 247 H LEU 18 HN LEU 18 7.692 6.303 3.622 248 HA LEU 18 HA LEU 18 9.134 8.202 5.130 249 HB2 LEU 18 HB2 LEU 18 6.843 6.391 5.878 250 HB3 LEU 18 HB1 LEU 18 7.469 7.657 6.928 251 HG LEU 18 HG LEU 18 6.480 8.138 4.102 252 HD11 LEU 18 HD11 LEU 18 5.083 8.749 6.712 253 HD12 LEU 18 HD12 LEU 18 4.693 7.368 5.692 254 HD13 LEU 18 HD13 LEU 18 4.450 9.005 5.088 255 HD21 LEU 18 HD21 LEU 18 7.853 9.958 4.574 256 HD22 LEU 18 HD22 LEU 18 7.558 9.882 6.309 257 HD23 LEU 18 HD23 LEU 18 6.336 10.539 5.232 258 H GLY 19 HN GLY 19 8.825 4.706 5.404 259 HA2 GLY 19 HA2 GLY 19 10.948 3.591 6.134 260 HA3 GLY 19 HA1 GLY 19 10.965 4.729 7.476 261 HB11 B74 100 HB11 0AA 100 1.944 -2.367 -1.544 262 HB12 B74 100 HB12 0AA 100 3.249 -3.420 -2.106 263 HG B74 100 HG 0AA 100 0.155 -1.622 -3.042 264 HE1 B74 100 HE1 0AA 100 3.557 -3.860 -4.452 265 HE2 B74 100 HE2 0AA 100 1.362 -1.331 -7.167 266 HZ B74 100 HZ 0AA 100 3.241 -2.904 -6.728 267 HB21 B74 100 HB21 0AA 100 -1.295 -0.631 -4.665 268 HB22 B74 100 HB22 0AA 100 -0.939 -0.679 -6.396 Start of MODEL 11 1 H1 SER 1 HN SER 1 8.153 2.643 5.990 2 HA SER 1 HA SER 1 7.992 1.265 8.607 3 HB2 SER 1 HB2 SER 1 5.571 1.659 8.579 4 HB3 SER 1 HB1 SER 1 6.476 3.167 8.620 5 HG SER 1 HG SER 1 6.231 3.194 6.295 6 HA PRO 2 HA PRO 2 7.739 -1.702 4.999 7 HB2 PRO 2 HB2 PRO 2 8.974 -3.775 6.387 8 HB3 PRO 2 HB1 PRO 2 9.825 -2.589 5.376 9 HG2 PRO 2 HG2 PRO 2 9.455 -2.626 8.343 10 HG3 PRO 2 HG1 PRO 2 10.897 -2.220 7.388 11 HD2 PRO 2 HD2 PRO 2 9.382 -0.303 8.468 12 HD3 PRO 2 HD1 PRO 2 10.115 -0.072 6.869 13 H GLU 3 HN GLU 3 6.980 -2.090 8.422 14 HA GLU 3 HA GLU 3 5.296 -4.372 8.170 15 HB2 GLU 3 HB2 GLU 3 5.451 -2.148 10.221 16 HB3 GLU 3 HB1 GLU 3 4.416 -3.571 10.395 17 HG2 GLU 3 HG2 GLU 3 6.297 -5.050 10.382 18 HG3 GLU 3 HG1 GLU 3 7.389 -3.756 9.874 19 H GLU 4 HN GLU 4 4.699 -0.875 8.107 20 HA GLU 4 HA GLU 4 1.872 -1.118 7.836 21 HB2 GLU 4 HB2 GLU 4 3.788 1.127 7.193 22 HB3 GLU 4 HB1 GLU 4 2.043 1.261 6.988 23 HG2 GLU 4 HG2 GLU 4 1.662 0.822 9.330 24 HG3 GLU 4 HG1 GLU 4 3.373 0.471 9.593 25 H ARG 5 HN ARG 5 4.557 -0.892 5.568 26 HA ARG 5 HA ARG 5 3.067 -0.610 3.220 27 HB2 ARG 5 HB2 ARG 5 5.399 -0.292 3.082 28 HB3 ARG 5 HB1 ARG 5 5.743 -1.843 3.839 29 HG2 ARG 5 HG2 ARG 5 4.169 -2.015 1.311 30 HG3 ARG 5 HG1 ARG 5 5.798 -1.400 1.122 31 HD2 ARG 5 HD2 ARG 5 6.725 -3.354 2.273 32 HD3 ARG 5 HD1 ARG 5 5.112 -3.977 2.563 33 HE ARG 5 HE ARG 5 4.982 -4.629 0.308 34 HH11 ARG 5 HH11 ARG 5 5.963 -5.056 -1.696 35 HH12 ARG 5 HH12 ARG 5 7.500 -4.353 -2.070 36 HH21 ARG 5 HH21 ARG 5 7.765 -2.675 0.954 37 HH22 ARG 5 HH22 ARG 5 8.522 -3.005 -0.568 38 H ALA 6 HN ALA 6 4.138 -3.564 4.915 39 HA ALA 6 HA ALA 6 3.121 -5.375 3.029 40 HB1 ALA 6 HB1 ALA 6 3.434 -7.034 4.683 41 HB2 ALA 6 HB2 ALA 6 3.179 -5.887 6.000 42 HB3 ALA 6 HB3 ALA 6 4.655 -5.812 5.037 43 H GLN 7 HN GLN 7 1.629 -3.994 5.948 44 HA GLN 7 HA GLN 7 -0.858 -5.374 5.604 45 HB2 GLN 7 HB2 GLN 7 -0.149 -2.866 7.160 46 HB3 GLN 7 HB1 GLN 7 -1.688 -3.719 7.282 47 HG2 GLN 7 HG2 GLN 7 1.031 -4.928 7.878 48 HG3 GLN 7 HG1 GLN 7 -0.128 -4.385 9.092 49 HE21 GLN 7 HE21 GLN 7 0.978 -7.181 7.907 50 HE22 GLN 7 HE22 GLN 7 -0.446 -8.116 7.896 51 H LEU 8 HN LEU 8 0.303 -2.151 4.694 52 HA LEU 8 HA LEU 8 -2.166 -1.178 3.719 53 HB2 LEU 8 HB2 LEU 8 0.682 -0.404 3.164 54 HB3 LEU 8 HB1 LEU 8 -0.689 0.450 2.464 55 HG LEU 8 HG LEU 8 -0.385 -0.008 5.446 56 HD11 LEU 8 HD11 LEU 8 0.407 2.338 5.526 57 HD12 LEU 8 HD12 LEU 8 0.427 2.369 3.763 58 HD13 LEU 8 HD13 LEU 8 1.515 1.292 4.638 59 HD21 LEU 8 HD21 LEU 8 -1.880 2.158 5.336 60 HD22 LEU 8 HD22 LEU 8 -2.623 0.587 5.088 61 HD23 LEU 8 HD23 LEU 8 -2.238 1.604 3.702 62 H CYS 9 HN CYS 9 0.501 -2.916 2.205 63 HA CYS 9 HA CYS 9 -0.366 -2.726 -0.466 64 HB2 CYS 9 HB2 CYS 9 1.878 -3.592 0.423 65 HB3 CYS 9 HB1 CYS 9 1.053 -5.120 0.700 66 H THR 10 HN THR 10 -1.110 -5.016 2.121 67 HA THR 10 HA THR 10 -2.634 -6.856 0.616 68 HB THR 10 HB THR 10 -2.907 -6.053 3.506 69 HG1 THR 10 HG1 THR 10 -1.345 -7.447 3.882 70 HG21 THR 10 HG21 THR 10 -4.871 -7.255 2.840 71 HG22 THR 10 HG22 THR 10 -3.836 -8.386 3.713 72 HG23 THR 10 HG23 THR 10 -3.908 -8.434 1.950 73 H ALA 11 HN ALA 11 -3.558 -3.888 2.348 74 HA ALA 11 HA ALA 11 -6.334 -4.112 1.960 75 HB1 ALA 11 HB1 ALA 11 -5.286 -2.454 3.465 76 HB2 ALA 11 HB2 ALA 11 -6.389 -1.685 2.324 77 HB3 ALA 11 HB3 ALA 11 -4.647 -1.596 2.063 78 H ALA 12 HN ALA 12 -3.828 -2.561 -0.059 79 HA ALA 12 HA ALA 12 -5.623 -1.666 -2.068 80 HB1 ALA 12 HB1 ALA 12 -3.499 -1.620 -3.492 81 HB2 ALA 12 HB2 ALA 12 -2.652 -2.201 -2.058 82 HB3 ALA 12 HB3 ALA 12 -3.477 -0.645 -2.024 83 H GLU 13 HN GLU 13 -3.654 -4.596 -1.716 84 HA GLU 13 HA GLU 13 -4.298 -5.717 -4.233 85 HB2 GLU 13 HB2 GLU 13 -2.389 -6.466 -2.864 86 HB3 GLU 13 HB1 GLU 13 -3.504 -7.102 -1.642 87 HG2 GLU 13 HG2 GLU 13 -2.792 -8.939 -3.075 88 HG3 GLU 13 HG1 GLU 13 -4.479 -8.602 -3.434 89 H LYS 14 HN LYS 14 -5.696 -6.135 -1.019 90 HA LYS 14 HA LYS 14 -7.679 -8.005 -1.769 91 HB2 LYS 14 HB2 LYS 14 -6.957 -7.725 0.548 92 HB3 LYS 14 HB1 LYS 14 -7.611 -6.090 0.561 93 HG2 LYS 14 HG2 LYS 14 -9.867 -6.939 0.197 94 HG3 LYS 14 HG1 LYS 14 -9.251 -8.574 -0.041 95 HD2 LYS 14 HD2 LYS 14 -10.112 -8.483 2.194 96 HD3 LYS 14 HD1 LYS 14 -8.355 -8.463 2.331 97 HE2 LYS 14 HE2 LYS 14 -8.343 -6.074 2.701 98 HE3 LYS 14 HE1 LYS 14 -10.063 -5.960 2.331 99 HZ1 LYS 14 HZ1 LYS 14 -10.127 -6.045 4.591 100 HZ2 LYS 14 HZ2 LYS 14 -8.722 -6.992 4.721 101 HZ3 LYS 14 HZ3 LYS 14 -10.193 -7.706 4.262 102 H ALA 15 HN ALA 15 -7.599 -4.498 -1.621 103 HA ALA 15 HA ALA 15 -10.327 -3.972 -1.979 104 HB1 ALA 15 HB1 ALA 15 -7.850 -2.429 -2.752 105 HB2 ALA 15 HB2 ALA 15 -8.906 -2.160 -1.365 106 HB3 ALA 15 HB3 ALA 15 -9.476 -1.795 -2.993 107 H ASP 16 HN ASP 16 -7.778 -4.722 -4.284 108 HA ASP 16 HA ASP 16 -9.159 -4.083 -6.653 109 HB2 ASP 16 HB2 ASP 16 -7.009 -6.123 -6.061 110 HB3 ASP 16 HB1 ASP 16 -7.621 -5.823 -7.687 111 H GLU 17 HN GLU 17 -9.110 -7.045 -4.696 112 HA GLU 17 HA GLU 17 -10.646 -8.633 -6.459 113 HB2 GLU 17 HB2 GLU 17 -9.303 -9.572 -4.616 114 HB3 GLU 17 HB1 GLU 17 -10.384 -8.808 -3.446 115 HG2 GLU 17 HG2 GLU 17 -12.265 -10.105 -4.293 116 HG3 GLU 17 HG1 GLU 17 -11.250 -10.823 -5.541 117 H LEU 18 HN LEU 18 -11.504 -6.494 -3.772 118 HA LEU 18 HA LEU 18 -14.253 -7.109 -3.680 119 HB2 LEU 18 HB2 LEU 18 -12.742 -4.622 -2.906 120 HB3 LEU 18 HB1 LEU 18 -14.459 -4.852 -2.585 121 HG LEU 18 HG LEU 18 -12.282 -6.755 -1.668 122 HD11 LEU 18 HD11 LEU 18 -13.806 -4.706 -0.047 123 HD12 LEU 18 HD12 LEU 18 -12.165 -4.474 -0.642 124 HD13 LEU 18 HD13 LEU 18 -12.507 -5.754 0.518 125 HD21 LEU 18 HD21 LEU 18 -15.272 -6.661 -1.372 126 HD22 LEU 18 HD22 LEU 18 -14.324 -7.278 -0.023 127 HD23 LEU 18 HD23 LEU 18 -14.214 -8.050 -1.598 128 H GLY 19 HN GLY 19 -12.432 -4.722 -5.538 129 HA2 GLY 19 HA2 GLY 19 -13.139 -4.161 -7.784 130 HA3 GLY 19 HA1 GLY 19 -14.812 -4.321 -7.263 131 H1 SER 1 HN SER 1 -12.075 -2.619 -5.741 132 HA SER 1 HA SER 1 -13.570 -0.078 -5.999 133 HB2 SER 1 HB2 SER 1 -12.668 0.561 -3.809 134 HB3 SER 1 HB1 SER 1 -13.699 -0.862 -3.704 135 HG SER 1 HG SER 1 -11.774 -2.127 -3.773 136 HA PRO 2 HA PRO 2 -9.339 0.173 -7.993 137 HB2 PRO 2 HB2 PRO 2 -10.191 1.973 -9.944 138 HB3 PRO 2 HB1 PRO 2 -10.165 0.209 -10.137 139 HG2 PRO 2 HG2 PRO 2 -12.446 1.999 -9.416 140 HG3 PRO 2 HG1 PRO 2 -12.411 0.596 -10.505 141 HD2 PRO 2 HD2 PRO 2 -13.418 0.393 -8.039 142 HD3 PRO 2 HD1 PRO 2 -12.491 -0.945 -8.743 143 H GLU 3 HN GLU 3 -11.681 2.633 -7.054 144 HA GLU 3 HA GLU 3 -9.889 4.846 -6.986 145 HB2 GLU 3 HB2 GLU 3 -12.497 4.269 -5.555 146 HB3 GLU 3 HB1 GLU 3 -11.659 5.824 -5.478 147 HG2 GLU 3 HG2 GLU 3 -11.871 6.158 -7.837 148 HG3 GLU 3 HG1 GLU 3 -12.408 4.493 -8.087 149 H GLU 4 HN GLU 4 -10.936 2.473 -4.563 150 HA GLU 4 HA GLU 4 -9.436 3.631 -2.434 151 HB2 GLU 4 HB2 GLU 4 -10.576 0.865 -2.846 152 HB3 GLU 4 HB1 GLU 4 -9.728 1.347 -1.377 153 HG2 GLU 4 HG2 GLU 4 -11.326 3.110 -0.956 154 HG3 GLU 4 HG1 GLU 4 -12.127 2.819 -2.503 155 H ARG 5 HN ARG 5 -8.784 1.132 -4.836 156 HA ARG 5 HA ARG 5 -6.340 0.241 -3.825 157 HB2 ARG 5 HB2 ARG 5 -7.308 -1.012 -5.565 158 HB3 ARG 5 HB1 ARG 5 -7.505 0.400 -6.595 159 HG2 ARG 5 HG2 ARG 5 -4.687 -0.183 -5.816 160 HG3 ARG 5 HG1 ARG 5 -5.440 -1.408 -6.822 161 HD2 ARG 5 HD2 ARG 5 -6.068 0.283 -8.489 162 HD3 ARG 5 HD1 ARG 5 -5.378 1.548 -7.489 163 HE ARG 5 HE ARG 5 -3.229 0.850 -8.129 164 HH11 ARG 5 HH11 ARG 5 -1.844 -0.330 -9.492 165 HH12 ARG 5 HH12 ARG 5 -2.461 -1.676 -10.390 166 HH21 ARG 5 HH21 ARG 5 -5.686 -1.362 -9.150 167 HH22 ARG 5 HH22 ARG 5 -4.639 -2.261 -10.198 168 H ALA 6 HN ALA 6 -7.045 2.904 -6.087 169 HA ALA 6 HA ALA 6 -4.382 3.625 -6.576 170 HB1 ALA 6 HB1 ALA 6 -5.244 5.641 -7.467 171 HB2 ALA 6 HB2 ALA 6 -6.664 5.588 -6.424 172 HB3 ALA 6 HB3 ALA 6 -6.502 4.436 -7.750 173 H GLN 7 HN GLN 7 -6.665 4.792 -4.118 174 HA GLN 7 HA GLN 7 -4.788 6.597 -2.915 175 HB2 GLN 7 HB2 GLN 7 -7.343 5.353 -1.849 176 HB3 GLN 7 HB1 GLN 7 -6.452 6.649 -1.055 177 HG2 GLN 7 HG2 GLN 7 -7.624 6.794 -3.848 178 HG3 GLN 7 HG1 GLN 7 -8.331 7.531 -2.412 179 HE21 GLN 7 HE21 GLN 7 -6.722 8.465 -5.060 180 HE22 GLN 7 HE22 GLN 7 -5.748 9.708 -4.423 181 H LEU 8 HN LEU 8 -5.783 3.259 -2.249 182 HA LEU 8 HA LEU 8 -4.343 2.982 0.176 183 HB2 LEU 8 HB2 LEU 8 -5.379 0.989 -1.816 184 HB3 LEU 8 HB1 LEU 8 -4.570 0.511 -0.328 185 HG LEU 8 HG LEU 8 -6.958 2.375 -0.365 186 HD11 LEU 8 HD11 LEU 8 -8.269 0.367 0.297 187 HD12 LEU 8 HD12 LEU 8 -6.850 -0.627 -0.029 188 HD13 LEU 8 HD13 LEU 8 -7.629 0.254 -1.341 189 HD21 LEU 8 HD21 LEU 8 -7.093 1.278 2.031 190 HD22 LEU 8 HD22 LEU 8 -5.978 2.606 1.744 191 HD23 LEU 8 HD23 LEU 8 -5.383 0.948 1.764 192 H CYS 9 HN CYS 9 -3.538 2.393 -3.199 193 HA CYS 9 HA CYS 9 -1.061 1.114 -2.800 194 HB2 CYS 9 HB2 CYS 9 -2.396 1.355 -4.977 195 HB3 CYS 9 HB1 CYS 9 -1.675 2.952 -5.111 196 H THR 10 HN THR 10 -1.956 4.522 -3.043 197 HA THR 10 HA THR 10 0.644 5.625 -3.068 198 HB THR 10 HB THR 10 -1.915 6.767 -1.960 199 HG1 THR 10 HG1 THR 10 -2.360 7.299 -3.952 200 HG21 THR 10 HG21 THR 10 -0.056 8.037 -1.125 201 HG22 THR 10 HG22 THR 10 -0.774 8.951 -2.450 202 HG23 THR 10 HG23 THR 10 0.716 8.042 -2.711 203 H ALA 11 HN ALA 11 -1.534 4.759 -0.397 204 HA ALA 11 HA ALA 11 0.046 5.811 1.680 205 HB1 ALA 11 HB1 ALA 11 -2.284 5.020 1.970 206 HB2 ALA 11 HB2 ALA 11 -1.189 4.282 3.138 207 HB3 ALA 11 HB3 ALA 11 -1.734 3.361 1.736 208 H ALA 12 HN ALA 12 0.014 2.572 0.183 209 HA ALA 12 HA ALA 12 2.068 1.499 1.823 210 HB1 ALA 12 HB1 ALA 12 2.290 -0.179 -0.070 211 HB2 ALA 12 HB2 ALA 12 1.040 0.735 -0.915 212 HB3 ALA 12 HB3 ALA 12 0.677 -0.036 0.628 213 H GLU 13 HN GLU 13 2.082 3.080 -1.350 214 HA GLU 13 HA GLU 13 4.852 2.764 -1.851 215 HB2 GLU 13 HB2 GLU 13 3.220 3.320 -3.609 216 HB3 GLU 13 HB1 GLU 13 2.928 4.897 -2.855 217 HG2 GLU 13 HG2 GLU 13 4.513 5.192 -4.680 218 HG3 GLU 13 HG1 GLU 13 5.385 5.413 -3.171 219 H LYS 14 HN LYS 14 2.976 5.394 -0.425 220 HA LYS 14 HA LYS 14 5.159 7.130 0.041 221 HB2 LYS 14 HB2 LYS 14 2.854 7.929 -0.023 222 HB3 LYS 14 HB1 LYS 14 2.476 6.981 1.414 223 HG2 LYS 14 HG2 LYS 14 4.049 8.276 2.744 224 HG3 LYS 14 HG1 LYS 14 4.642 9.105 1.305 225 HD2 LYS 14 HD2 LYS 14 3.144 10.619 2.405 226 HD3 LYS 14 HD1 LYS 14 2.290 10.006 0.991 227 HE2 LYS 14 HE2 LYS 14 1.025 8.452 2.345 228 HE3 LYS 14 HE1 LYS 14 1.998 8.827 3.768 229 HZ1 LYS 14 HZ1 LYS 14 0.213 10.175 4.112 230 HZ2 LYS 14 HZ2 LYS 14 -0.092 10.405 2.457 231 HZ3 LYS 14 HZ3 LYS 14 1.181 11.238 3.214 232 H ALA 15 HN ALA 15 3.636 4.605 1.947 233 HA ALA 15 HA ALA 15 4.876 5.084 4.410 234 HB1 ALA 15 HB1 ALA 15 3.882 2.540 3.122 235 HB2 ALA 15 HB2 ALA 15 3.051 3.539 4.315 236 HB3 ALA 15 HB3 ALA 15 4.473 2.608 4.780 237 H ASP 16 HN ASP 16 5.981 3.371 1.543 238 HA ASP 16 HA ASP 16 8.251 2.126 2.655 239 HB2 ASP 16 HB2 ASP 16 7.658 3.121 -0.137 240 HB3 ASP 16 HB1 ASP 16 9.134 2.244 0.273 241 H GLU 17 HN GLU 17 7.794 5.367 1.272 242 HA GLU 17 HA GLU 17 10.503 6.162 1.385 243 HB2 GLU 17 HB2 GLU 17 8.799 7.345 0.049 244 HB3 GLU 17 HB1 GLU 17 7.996 7.856 1.537 245 HG2 GLU 17 HG2 GLU 17 9.998 9.071 2.230 246 HG3 GLU 17 HG1 GLU 17 10.860 8.521 0.794 247 H LEU 18 HN LEU 18 7.818 6.420 3.679 248 HA LEU 18 HA LEU 18 9.140 8.002 5.602 249 HB2 LEU 18 HB2 LEU 18 6.889 6.015 5.861 250 HB3 LEU 18 HB1 LEU 18 7.440 7.035 7.189 251 HG LEU 18 HG LEU 18 6.524 8.082 4.494 252 HD11 LEU 18 HD11 LEU 18 5.041 8.075 7.129 253 HD12 LEU 18 HD12 LEU 18 4.735 6.944 5.814 254 HD13 LEU 18 HD13 LEU 18 4.443 8.665 5.580 255 HD21 LEU 18 HD21 LEU 18 7.531 9.353 7.022 256 HD22 LEU 18 HD22 LEU 18 6.254 10.183 6.140 257 HD23 LEU 18 HD23 LEU 18 7.784 9.837 5.348 258 H GLY 19 HN GLY 19 8.942 4.503 5.165 259 HA2 GLY 19 HA2 GLY 19 10.844 3.115 5.718 260 HA3 GLY 19 HA1 GLY 19 11.193 4.187 7.070 261 HB11 B74 100 HB11 0AA 100 1.915 -2.352 -1.497 262 HB12 B74 100 HB12 0AA 100 3.244 -3.367 -2.067 263 HG B74 100 HG 0AA 100 0.247 -1.488 -2.983 264 HE1 B74 100 HE1 0AA 100 3.527 -3.854 -4.421 265 HE2 B74 100 HE2 0AA 100 1.285 -1.391 -7.149 266 HZ B74 100 HZ 0AA 100 3.174 -2.947 -6.708 267 HB21 B74 100 HB21 0AA 100 -1.334 -0.632 -4.611 268 HB22 B74 100 HB22 0AA 100 -1.020 -0.739 -6.347 Start of MODEL 12 1 H1 SER 1 HN SER 1 8.547 3.160 4.538 2 HA SER 1 HA SER 1 8.455 2.079 7.286 3 HB2 SER 1 HB2 SER 1 6.032 3.134 5.824 4 HB3 SER 1 HB1 SER 1 6.098 2.517 7.473 5 HG SER 1 HG SER 1 7.889 4.339 7.471 6 HA PRO 2 HA PRO 2 8.157 -1.102 3.823 7 HB2 PRO 2 HB2 PRO 2 9.675 -2.542 5.982 8 HB3 PRO 2 HB1 PRO 2 9.942 -2.540 4.225 9 HG2 PRO 2 HG2 PRO 2 11.539 -1.156 5.798 10 HG3 PRO 2 HG1 PRO 2 10.985 -0.462 4.260 11 HD2 PRO 2 HD2 PRO 2 10.025 0.136 7.049 12 HD3 PRO 2 HD1 PRO 2 10.299 1.250 5.689 13 H GLU 3 HN GLU 3 7.772 -1.399 7.337 14 HA GLU 3 HA GLU 3 6.121 -3.701 7.347 15 HB2 GLU 3 HB2 GLU 3 6.450 -1.410 9.296 16 HB3 GLU 3 HB1 GLU 3 5.484 -2.851 9.634 17 HG2 GLU 3 HG2 GLU 3 7.385 -4.285 9.413 18 HG3 GLU 3 HG1 GLU 3 8.378 -2.973 8.773 19 H GLU 4 HN GLU 4 5.399 -0.221 7.225 20 HA GLU 4 HA GLU 4 2.578 -0.573 7.393 21 HB2 GLU 4 HB2 GLU 4 4.253 1.692 6.288 22 HB3 GLU 4 HB1 GLU 4 2.501 1.760 6.461 23 HG2 GLU 4 HG2 GLU 4 4.414 1.190 8.743 24 HG3 GLU 4 HG1 GLU 4 3.730 2.778 8.397 25 H ARG 5 HN ARG 5 4.884 -0.377 4.744 26 HA ARG 5 HA ARG 5 3.059 -0.326 2.619 27 HB2 ARG 5 HB2 ARG 5 5.298 0.183 2.127 28 HB3 ARG 5 HB1 ARG 5 5.902 -1.263 2.930 29 HG2 ARG 5 HG2 ARG 5 4.053 -1.774 0.638 30 HG3 ARG 5 HG1 ARG 5 5.595 -1.034 0.208 31 HD2 ARG 5 HD2 ARG 5 6.799 -2.820 1.425 32 HD3 ARG 5 HD1 ARG 5 5.270 -3.579 1.837 33 HE ARG 5 HE ARG 5 6.546 -3.533 -0.807 34 HH11 ARG 5 HH11 ARG 5 5.642 -4.972 -2.323 35 HH12 ARG 5 HH12 ARG 5 4.147 -5.772 -1.961 36 HH21 ARG 5 HH21 ARG 5 3.795 -4.298 1.149 37 HH22 ARG 5 HH22 ARG 5 3.111 -5.394 -0.002 38 H ALA 6 HN ALA 6 4.574 -3.089 4.297 39 HA ALA 6 HA ALA 6 3.431 -5.097 2.684 40 HB1 ALA 6 HB1 ALA 6 5.236 -5.669 4.142 41 HB2 ALA 6 HB2 ALA 6 3.820 -6.556 4.712 42 HB3 ALA 6 HB3 ALA 6 4.350 -5.103 5.559 43 H GLN 7 HN GLN 7 2.269 -3.601 5.708 44 HA GLN 7 HA GLN 7 -0.088 -5.202 5.919 45 HB2 GLN 7 HB2 GLN 7 0.617 -2.468 7.023 46 HB3 GLN 7 HB1 GLN 7 -0.841 -3.360 7.462 47 HG2 GLN 7 HG2 GLN 7 0.518 -5.228 8.286 48 HG3 GLN 7 HG1 GLN 7 1.992 -4.388 7.799 49 HE21 GLN 7 HE21 GLN 7 0.251 -1.843 8.742 50 HE22 GLN 7 HE22 GLN 7 0.596 -1.809 10.409 51 H LEU 8 HN LEU 8 0.528 -2.007 4.455 52 HA LEU 8 HA LEU 8 -2.187 -1.519 3.753 53 HB2 LEU 8 HB2 LEU 8 0.439 -0.286 3.108 54 HB3 LEU 8 HB1 LEU 8 -0.884 0.037 1.990 55 HG LEU 8 HG LEU 8 -2.243 0.983 3.727 56 HD11 LEU 8 HD11 LEU 8 -0.292 -0.355 5.565 57 HD12 LEU 8 HD12 LEU 8 -2.038 -0.239 5.684 58 HD13 LEU 8 HD13 LEU 8 -1.037 1.142 6.110 59 HD21 LEU 8 HD21 LEU 8 -0.307 2.317 2.779 60 HD22 LEU 8 HD22 LEU 8 0.564 1.955 4.269 61 HD23 LEU 8 HD23 LEU 8 -0.932 2.886 4.326 62 H CYS 9 HN CYS 9 0.515 -3.059 2.076 63 HA CYS 9 HA CYS 9 -0.705 -3.312 -0.442 64 HB2 CYS 9 HB2 CYS 9 1.550 -4.612 0.980 65 HB3 CYS 9 HB1 CYS 9 0.862 -5.537 -0.352 66 H THR 10 HN THR 10 -0.891 -5.325 2.454 67 HA THR 10 HA THR 10 -2.345 -7.458 1.313 68 HB THR 10 HB THR 10 -2.395 -6.326 4.094 69 HG1 THR 10 HG1 THR 10 -0.426 -7.086 3.884 70 HG21 THR 10 HG21 THR 10 -4.359 -7.658 3.859 71 HG22 THR 10 HG22 THR 10 -3.167 -8.663 4.684 72 HG23 THR 10 HG23 THR 10 -3.481 -8.902 2.964 73 H ALA 11 HN ALA 11 -3.407 -4.445 2.920 74 HA ALA 11 HA ALA 11 -6.178 -4.974 2.695 75 HB1 ALA 11 HB1 ALA 11 -5.188 -3.181 4.122 76 HB2 ALA 11 HB2 ALA 11 -6.495 -2.599 3.091 77 HB3 ALA 11 HB3 ALA 11 -4.818 -2.269 2.658 78 H ALA 12 HN ALA 12 -3.935 -3.225 0.546 79 HA ALA 12 HA ALA 12 -5.918 -2.562 -1.389 80 HB1 ALA 12 HB1 ALA 12 -3.246 -2.793 -2.537 81 HB2 ALA 12 HB2 ALA 12 -3.181 -2.001 -0.968 82 HB3 ALA 12 HB3 ALA 12 -4.203 -1.340 -2.242 83 H GLU 13 HN GLU 13 -3.545 -5.167 -1.148 84 HA GLU 13 HA GLU 13 -4.140 -6.406 -3.609 85 HB2 GLU 13 HB2 GLU 13 -2.064 -6.817 -2.358 86 HB3 GLU 13 HB1 GLU 13 -2.987 -7.596 -1.058 87 HG2 GLU 13 HG2 GLU 13 -3.762 -9.322 -2.634 88 HG3 GLU 13 HG1 GLU 13 -2.934 -8.516 -3.963 89 H LYS 14 HN LYS 14 -5.278 -6.992 -0.310 90 HA LYS 14 HA LYS 14 -6.943 -9.184 -0.945 91 HB2 LYS 14 HB2 LYS 14 -6.164 -8.680 1.336 92 HB3 LYS 14 HB1 LYS 14 -7.156 -7.222 1.350 93 HG2 LYS 14 HG2 LYS 14 -9.183 -8.550 1.089 94 HG3 LYS 14 HG1 LYS 14 -8.228 -10.026 0.927 95 HD2 LYS 14 HD2 LYS 14 -7.343 -9.697 3.213 96 HD3 LYS 14 HD1 LYS 14 -8.328 -8.242 3.376 97 HE2 LYS 14 HE2 LYS 14 -9.468 -10.977 2.756 98 HE3 LYS 14 HE1 LYS 14 -9.376 -10.300 4.385 99 HZ1 LYS 14 HZ1 LYS 14 -11.183 -9.684 2.250 100 HZ2 LYS 14 HZ2 LYS 14 -10.453 -8.299 2.914 101 HZ3 LYS 14 HZ3 LYS 14 -11.321 -9.367 3.912 102 H ALA 15 HN ALA 15 -7.562 -5.704 -0.662 103 HA ALA 15 HA ALA 15 -10.342 -5.804 -1.147 104 HB1 ALA 15 HB1 ALA 15 -8.406 -3.562 -1.767 105 HB2 ALA 15 HB2 ALA 15 -9.184 -3.827 -0.207 106 HB3 ALA 15 HB3 ALA 15 -10.157 -3.414 -1.619 107 H ASP 16 HN ASP 16 -7.563 -5.569 -3.288 108 HA ASP 16 HA ASP 16 -8.927 -5.015 -5.680 109 HB2 ASP 16 HB2 ASP 16 -6.472 -4.860 -5.432 110 HB3 ASP 16 HB1 ASP 16 -6.383 -6.619 -5.297 111 H GLU 17 HN GLU 17 -8.106 -8.105 -4.117 112 HA GLU 17 HA GLU 17 -9.071 -9.785 -6.165 113 HB2 GLU 17 HB2 GLU 17 -7.603 -10.561 -4.337 114 HB3 GLU 17 HB1 GLU 17 -8.913 -10.294 -3.183 115 HG2 GLU 17 HG2 GLU 17 -10.308 -11.919 -4.355 116 HG3 GLU 17 HG1 GLU 17 -9.051 -12.165 -5.565 117 H LEU 18 HN LEU 18 -10.608 -8.348 -3.313 118 HA LEU 18 HA LEU 18 -13.087 -9.670 -3.532 119 HB2 LEU 18 HB2 LEU 18 -12.341 -7.007 -2.338 120 HB3 LEU 18 HB1 LEU 18 -13.949 -7.716 -2.202 121 HG LEU 18 HG LEU 18 -11.400 -9.113 -1.327 122 HD11 LEU 18 HD11 LEU 18 -12.371 -8.598 0.992 123 HD12 LEU 18 HD12 LEU 18 -13.385 -7.411 0.174 124 HD13 LEU 18 HD13 LEU 18 -11.631 -7.256 0.123 125 HD21 LEU 18 HD21 LEU 18 -14.327 -9.808 -1.277 126 HD22 LEU 18 HD22 LEU 18 -13.328 -10.340 0.073 127 HD23 LEU 18 HD23 LEU 18 -12.935 -10.849 -1.563 128 H GLY 19 HN GLY 19 -11.893 -6.637 -4.924 129 HA2 GLY 19 HA2 GLY 19 -12.700 -6.198 -7.251 130 HA3 GLY 19 HA1 GLY 19 -14.321 -6.510 -6.639 131 H1 SER 1 HN SER 1 -11.497 -4.420 -5.927 132 HA SER 1 HA SER 1 -13.250 -2.081 -5.868 133 HB2 SER 1 HB2 SER 1 -11.437 -2.727 -3.536 134 HB3 SER 1 HB1 SER 1 -12.549 -1.369 -3.679 135 HG SER 1 HG SER 1 -14.022 -3.440 -4.118 136 HA PRO 2 HA PRO 2 -9.046 -1.655 -7.959 137 HB2 PRO 2 HB2 PRO 2 -10.859 0.023 -9.670 138 HB3 PRO 2 HB1 PRO 2 -9.564 -1.093 -10.157 139 HG2 PRO 2 HG2 PRO 2 -12.086 -1.810 -10.424 140 HG3 PRO 2 HG1 PRO 2 -10.889 -2.977 -9.821 141 HD2 PRO 2 HD2 PRO 2 -12.953 -1.428 -8.273 142 HD3 PRO 2 HD1 PRO 2 -12.434 -3.118 -8.074 143 H GLU 3 HN GLU 3 -11.584 0.724 -7.279 144 HA GLU 3 HA GLU 3 -9.954 3.036 -7.237 145 HB2 GLU 3 HB2 GLU 3 -12.581 2.365 -5.897 146 HB3 GLU 3 HB1 GLU 3 -11.856 3.977 -5.879 147 HG2 GLU 3 HG2 GLU 3 -11.939 4.136 -8.264 148 HG3 GLU 3 HG1 GLU 3 -12.381 2.434 -8.424 149 H GLU 4 HN GLU 4 -10.929 0.743 -4.704 150 HA GLU 4 HA GLU 4 -9.692 2.199 -2.592 151 HB2 GLU 4 HB2 GLU 4 -10.445 -0.722 -2.843 152 HB3 GLU 4 HB1 GLU 4 -9.842 0.012 -1.358 153 HG2 GLU 4 HG2 GLU 4 -12.290 0.979 -2.865 154 HG3 GLU 4 HG1 GLU 4 -12.343 -0.094 -1.467 155 H ARG 5 HN ARG 5 -8.639 -0.359 -4.765 156 HA ARG 5 HA ARG 5 -6.153 -0.892 -3.590 157 HB2 ARG 5 HB2 ARG 5 -6.929 -2.422 -5.189 158 HB3 ARG 5 HB1 ARG 5 -7.270 -1.162 -6.370 159 HG2 ARG 5 HG2 ARG 5 -4.412 -1.351 -5.528 160 HG3 ARG 5 HG1 ARG 5 -5.021 -2.748 -6.414 161 HD2 ARG 5 HD2 ARG 5 -5.832 -1.254 -8.217 162 HD3 ARG 5 HD1 ARG 5 -5.190 0.136 -7.356 163 HE ARG 5 HE ARG 5 -3.640 -1.912 -8.777 164 HH11 ARG 5 HH11 ARG 5 -1.445 -1.391 -9.095 165 HH12 ARG 5 HH12 ARG 5 -0.761 -0.026 -8.277 166 HH21 ARG 5 HH21 ARG 5 -3.700 0.831 -6.668 167 HH22 ARG 5 HH22 ARG 5 -2.033 1.227 -6.912 168 H ALA 6 HN ALA 6 -7.054 1.446 -6.132 169 HA ALA 6 HA ALA 6 -4.461 2.436 -6.599 170 HB1 ALA 6 HB1 ALA 6 -6.192 2.967 -8.153 171 HB2 ALA 6 HB2 ALA 6 -5.695 4.490 -7.416 172 HB3 ALA 6 HB3 ALA 6 -7.183 3.702 -6.894 173 H GLN 7 HN GLN 7 -6.988 3.530 -4.346 174 HA GLN 7 HA GLN 7 -5.503 5.740 -3.306 175 HB2 GLN 7 HB2 GLN 7 -7.809 4.133 -2.173 176 HB3 GLN 7 HB1 GLN 7 -7.161 5.590 -1.418 177 HG2 GLN 7 HG2 GLN 7 -7.653 6.885 -3.443 178 HG3 GLN 7 HG1 GLN 7 -8.254 5.431 -4.242 179 HE21 GLN 7 HE21 GLN 7 -9.276 4.812 -1.249 180 HE22 GLN 7 HE22 GLN 7 -10.776 5.619 -1.240 181 H LEU 8 HN LEU 8 -5.817 2.336 -2.289 182 HA LEU 8 HA LEU 8 -4.322 2.703 0.127 183 HB2 LEU 8 HB2 LEU 8 -5.471 0.420 -1.377 184 HB3 LEU 8 HB1 LEU 8 -4.100 0.042 -0.340 185 HG LEU 8 HG LEU 8 -5.221 0.904 1.606 186 HD11 LEU 8 HD11 LEU 8 -7.056 2.147 -0.409 187 HD12 LEU 8 HD12 LEU 8 -6.431 2.810 1.091 188 HD13 LEU 8 HD13 LEU 8 -7.758 1.657 1.128 189 HD21 LEU 8 HD21 LEU 8 -5.844 -1.362 0.702 190 HD22 LEU 8 HD22 LEU 8 -7.276 -0.618 -0.005 191 HD23 LEU 8 HD23 LEU 8 -7.064 -0.634 1.745 192 H CYS 9 HN CYS 9 -3.512 1.761 -3.175 193 HA CYS 9 HA CYS 9 -0.861 0.952 -2.727 194 HB2 CYS 9 HB2 CYS 9 -2.489 1.796 -5.042 195 HB3 CYS 9 HB1 CYS 9 -0.760 2.065 -5.243 196 H THR 10 HN THR 10 -2.263 4.149 -3.252 197 HA THR 10 HA THR 10 0.150 5.593 -3.461 198 HB THR 10 HB THR 10 -2.526 6.397 -2.352 199 HG1 THR 10 HG1 THR 10 -2.918 6.083 -4.407 200 HG21 THR 10 HG21 THR 10 -0.948 7.994 -1.545 201 HG22 THR 10 HG22 THR 10 -1.720 8.719 -2.955 202 HG23 THR 10 HG23 THR 10 -0.101 8.030 -3.092 203 H ALA 11 HN ALA 11 -1.871 4.773 -0.631 204 HA ALA 11 HA ALA 11 -0.268 6.123 1.261 205 HB1 ALA 11 HB1 ALA 11 -2.571 5.272 1.709 206 HB2 ALA 11 HB2 ALA 11 -1.405 4.771 2.933 207 HB3 ALA 11 HB3 ALA 11 -1.930 3.628 1.697 208 H ALA 12 HN ALA 12 -0.242 2.743 0.124 209 HA ALA 12 HA ALA 12 1.927 1.942 1.786 210 HB1 ALA 12 HB1 ALA 12 1.740 0.395 -0.686 211 HB2 ALA 12 HB2 ALA 12 0.145 0.689 -0.006 212 HB3 ALA 12 HB3 ALA 12 1.378 -0.106 0.968 213 H GLU 13 HN GLU 13 1.712 3.024 -1.572 214 HA GLU 13 HA GLU 13 4.448 2.734 -2.200 215 HB2 GLU 13 HB2 GLU 13 2.689 2.944 -3.908 216 HB3 GLU 13 HB1 GLU 13 2.372 4.610 -3.392 217 HG2 GLU 13 HG2 GLU 13 4.672 5.244 -4.002 218 HG3 GLU 13 HG1 GLU 13 5.045 3.576 -4.430 219 H LYS 14 HN LYS 14 2.540 5.490 -1.075 220 HA LYS 14 HA LYS 14 4.665 7.354 -1.081 221 HB2 LYS 14 HB2 LYS 14 2.286 7.995 -1.065 222 HB3 LYS 14 HB1 LYS 14 2.129 7.354 0.571 223 HG2 LYS 14 HG2 LYS 14 3.760 8.961 1.403 224 HG3 LYS 14 HG1 LYS 14 4.065 9.544 -0.237 225 HD2 LYS 14 HD2 LYS 14 1.706 10.272 -0.409 226 HD3 LYS 14 HD1 LYS 14 1.423 9.719 1.242 227 HE2 LYS 14 HE2 LYS 14 3.520 11.771 0.498 228 HE3 LYS 14 HE1 LYS 14 1.901 12.186 1.066 229 HZ1 LYS 14 HZ1 LYS 14 4.163 11.242 2.541 230 HZ2 LYS 14 HZ2 LYS 14 2.760 10.334 2.847 231 HZ3 LYS 14 HZ3 LYS 14 2.757 12.015 3.093 232 H ALA 15 HN ALA 15 3.319 5.258 1.438 233 HA ALA 15 HA ALA 15 4.972 6.134 3.553 234 HB1 ALA 15 HB1 ALA 15 3.742 3.394 3.183 235 HB2 ALA 15 HB2 ALA 15 2.880 4.794 3.823 236 HB3 ALA 15 HB3 ALA 15 4.253 4.126 4.703 237 H ASP 16 HN ASP 16 5.370 3.672 1.084 238 HA ASP 16 HA ASP 16 7.661 2.416 2.123 239 HB2 ASP 16 HB2 ASP 16 6.318 1.492 0.266 240 HB3 ASP 16 HB1 ASP 16 6.882 2.799 -0.780 241 H GLU 17 HN GLU 17 7.286 5.217 -0.042 242 HA GLU 17 HA GLU 17 10.030 5.635 -0.535 243 HB2 GLU 17 HB2 GLU 17 8.231 6.657 -1.882 244 HB3 GLU 17 HB1 GLU 17 7.764 7.645 -0.495 245 HG2 GLU 17 HG2 GLU 17 9.969 8.694 -0.469 246 HG3 GLU 17 HG1 GLU 17 10.496 7.681 -1.812 247 H LEU 18 HN LEU 18 7.829 6.842 1.968 248 HA LEU 18 HA LEU 18 9.620 8.651 3.176 249 HB2 LEU 18 HB2 LEU 18 7.274 7.125 4.287 250 HB3 LEU 18 HB1 LEU 18 8.156 8.346 5.200 251 HG LEU 18 HG LEU 18 6.883 8.846 2.491 252 HD11 LEU 18 HD11 LEU 18 5.235 10.172 3.928 253 HD12 LEU 18 HD12 LEU 18 5.881 9.279 5.303 254 HD13 LEU 18 HD13 LEU 18 5.091 8.417 3.986 255 HD21 LEU 18 HD21 LEU 18 8.416 10.525 4.461 256 HD22 LEU 18 HD22 LEU 18 7.095 11.289 3.579 257 HD23 LEU 18 HD23 LEU 18 8.436 10.567 2.700 258 H GLY 19 HN GLY 19 9.012 5.206 3.725 259 HA2 GLY 19 HA2 GLY 19 11.079 3.898 4.248 260 HA3 GLY 19 HA1 GLY 19 11.413 5.110 5.477 261 HB11 B74 100 HB11 0AA 100 1.987 -5.301 -2.643 262 HB12 B74 100 HB12 0AA 100 0.341 -4.671 -2.545 263 HG B74 100 HG 0AA 100 0.430 -1.925 -3.109 264 HE1 B74 100 HE1 0AA 100 2.641 -5.147 -4.896 265 HE2 B74 100 HE2 0AA 100 1.790 -1.601 -7.180 266 HZ B74 100 HZ 0AA 100 2.749 -3.889 -7.037 267 HB21 B74 100 HB21 0AA 100 0.747 0.241 -6.176 268 HB22 B74 100 HB22 0AA 100 0.943 0.422 -4.430 Start of MODEL 13 1 H1 SER 1 HN SER 1 8.648 2.907 6.241 2 HA SER 1 HA SER 1 8.702 1.309 8.728 3 HB2 SER 1 HB2 SER 1 6.263 2.638 7.530 4 HB3 SER 1 HB1 SER 1 6.266 1.531 8.898 5 HG SER 1 HG SER 1 7.732 3.058 9.908 6 HA PRO 2 HA PRO 2 8.558 -1.232 4.797 7 HB2 PRO 2 HB2 PRO 2 9.951 -3.026 6.773 8 HB3 PRO 2 HB1 PRO 2 10.326 -2.729 5.060 9 HG2 PRO 2 HG2 PRO 2 11.808 -1.636 6.950 10 HG3 PRO 2 HG1 PRO 2 11.369 -0.700 5.508 11 HD2 PRO 2 HD2 PRO 2 10.229 -0.526 8.289 12 HD3 PRO 2 HD1 PRO 2 10.563 0.777 7.125 13 H GLU 3 HN GLU 3 7.989 -2.172 8.177 14 HA GLU 3 HA GLU 3 6.315 -4.402 7.604 15 HB2 GLU 3 HB2 GLU 3 7.471 -3.913 9.811 16 HB3 GLU 3 HB1 GLU 3 6.233 -2.685 10.090 17 HG2 GLU 3 HG2 GLU 3 5.348 -4.606 11.141 18 HG3 GLU 3 HG1 GLU 3 4.528 -4.566 9.576 19 H GLU 4 HN GLU 4 5.654 -0.972 8.240 20 HA GLU 4 HA GLU 4 2.847 -1.206 8.385 21 HB2 GLU 4 HB2 GLU 4 4.083 0.802 9.093 22 HB3 GLU 4 HB1 GLU 4 4.494 1.136 7.412 23 HG2 GLU 4 HG2 GLU 4 2.119 1.346 6.860 24 HG3 GLU 4 HG1 GLU 4 1.682 0.951 8.519 25 H ARG 5 HN ARG 5 5.067 -0.763 5.692 26 HA ARG 5 HA ARG 5 3.180 -0.343 3.657 27 HB2 ARG 5 HB2 ARG 5 5.450 0.080 3.177 28 HB3 ARG 5 HB1 ARG 5 5.960 -1.519 3.716 29 HG2 ARG 5 HG2 ARG 5 3.986 -1.421 1.455 30 HG3 ARG 5 HG1 ARG 5 5.624 -0.880 1.095 31 HD2 ARG 5 HD2 ARG 5 6.431 -3.089 2.160 32 HD3 ARG 5 HD1 ARG 5 4.758 -3.606 2.090 33 HE ARG 5 HE ARG 5 4.939 -3.823 -0.216 34 HH11 ARG 5 HH11 ARG 5 6.135 -3.848 -2.152 35 HH12 ARG 5 HH12 ARG 5 7.696 -3.099 -2.206 36 HH21 ARG 5 HH21 ARG 5 7.599 -2.075 1.111 37 HH22 ARG 5 HH22 ARG 5 8.526 -2.092 -0.351 38 H ALA 6 HN ALA 6 4.588 -3.354 4.952 39 HA ALA 6 HA ALA 6 3.393 -5.127 3.140 40 HB1 ALA 6 HB1 ALA 6 3.884 -5.721 6.058 41 HB2 ALA 6 HB2 ALA 6 5.183 -5.638 4.868 42 HB3 ALA 6 HB3 ALA 6 3.911 -6.849 4.704 43 H GLN 7 HN GLN 7 2.206 -3.910 6.269 44 HA GLN 7 HA GLN 7 -0.222 -5.416 6.227 45 HB2 GLN 7 HB2 GLN 7 0.542 -2.814 7.579 46 HB3 GLN 7 HB1 GLN 7 -0.990 -3.643 7.857 47 HG2 GLN 7 HG2 GLN 7 0.229 -5.657 8.593 48 HG3 GLN 7 HG1 GLN 7 1.763 -4.831 8.312 49 HE21 GLN 7 HE21 GLN 7 2.584 -4.385 10.374 50 HE22 GLN 7 HE22 GLN 7 1.696 -3.644 11.622 51 H LEU 8 HN LEU 8 0.601 -2.139 5.093 52 HA LEU 8 HA LEU 8 -2.025 -1.461 4.266 53 HB2 LEU 8 HB2 LEU 8 0.661 -0.389 3.445 54 HB3 LEU 8 HB1 LEU 8 -0.869 0.290 2.892 55 HG LEU 8 HG LEU 8 -0.104 -0.049 5.807 56 HD11 LEU 8 HD11 LEU 8 1.355 1.555 4.690 57 HD12 LEU 8 HD12 LEU 8 0.238 2.399 5.759 58 HD13 LEU 8 HD13 LEU 8 -0.044 2.387 4.018 59 HD21 LEU 8 HD21 LEU 8 -2.421 0.127 5.889 60 HD22 LEU 8 HD22 LEU 8 -2.524 1.011 4.366 61 HD23 LEU 8 HD23 LEU 8 -2.019 1.841 5.838 62 H CYS 9 HN CYS 9 0.693 -2.994 2.620 63 HA CYS 9 HA CYS 9 -0.298 -2.950 0.002 64 HB2 CYS 9 HB2 CYS 9 1.995 -3.799 1.023 65 HB3 CYS 9 HB1 CYS 9 1.182 -5.360 1.012 66 H THR 10 HN THR 10 -0.849 -5.193 2.669 67 HA THR 10 HA THR 10 -2.392 -7.105 1.271 68 HB THR 10 HB THR 10 -2.498 -6.252 4.153 69 HG1 THR 10 HG1 THR 10 -0.867 -7.572 4.446 70 HG21 THR 10 HG21 THR 10 -3.620 -8.625 2.690 71 HG22 THR 10 HG22 THR 10 -4.458 -7.503 3.763 72 HG23 THR 10 HG23 THR 10 -3.303 -8.660 4.424 73 H ALA 11 HN ALA 11 -3.299 -4.177 3.085 74 HA ALA 11 HA ALA 11 -6.086 -4.472 2.759 75 HB1 ALA 11 HB1 ALA 11 -4.901 -2.836 4.295 76 HB2 ALA 11 HB2 ALA 11 -6.257 -2.170 3.386 77 HB3 ALA 11 HB3 ALA 11 -4.603 -1.840 2.870 78 H ALA 12 HN ALA 12 -3.640 -2.791 0.785 79 HA ALA 12 HA ALA 12 -5.451 -1.807 -1.159 80 HB1 ALA 12 HB1 ALA 12 -2.946 -1.200 -0.721 81 HB2 ALA 12 HB2 ALA 12 -3.573 -1.139 -2.367 82 HB3 ALA 12 HB3 ALA 12 -2.614 -2.523 -1.838 83 H GLU 13 HN GLU 13 -3.474 -4.738 -1.014 84 HA GLU 13 HA GLU 13 -4.248 -5.755 -3.542 85 HB2 GLU 13 HB2 GLU 13 -2.240 -6.505 -2.360 86 HB3 GLU 13 HB1 GLU 13 -3.239 -7.192 -1.062 87 HG2 GLU 13 HG2 GLU 13 -4.292 -8.732 -2.685 88 HG3 GLU 13 HG1 GLU 13 -3.364 -8.012 -3.996 89 H LYS 14 HN LYS 14 -5.443 -6.327 -0.265 90 HA LYS 14 HA LYS 14 -7.411 -8.236 -0.962 91 HB2 LYS 14 HB2 LYS 14 -6.563 -7.952 1.334 92 HB3 LYS 14 HB1 LYS 14 -7.315 -6.358 1.416 93 HG2 LYS 14 HG2 LYS 14 -9.538 -7.396 1.049 94 HG3 LYS 14 HG1 LYS 14 -8.774 -8.984 0.950 95 HD2 LYS 14 HD2 LYS 14 -7.952 -8.730 3.265 96 HD3 LYS 14 HD1 LYS 14 -8.728 -7.149 3.364 97 HE2 LYS 14 HE2 LYS 14 -10.926 -8.196 2.959 98 HE3 LYS 14 HE1 LYS 14 -10.153 -9.778 2.859 99 HZ1 LYS 14 HZ1 LYS 14 -9.334 -8.475 5.216 100 HZ2 LYS 14 HZ2 LYS 14 -10.191 -9.933 5.051 101 HZ3 LYS 14 HZ3 LYS 14 -11.028 -8.456 5.139 102 H ALA 15 HN ALA 15 -7.447 -4.714 -0.668 103 HA ALA 15 HA ALA 15 -10.208 -4.319 -0.924 104 HB1 ALA 15 HB1 ALA 15 -8.845 -2.476 -0.248 105 HB2 ALA 15 HB2 ALA 15 -9.521 -2.046 -1.820 106 HB3 ALA 15 HB3 ALA 15 -7.852 -2.601 -1.700 107 H ASP 16 HN ASP 16 -7.677 -4.676 -3.347 108 HA ASP 16 HA ASP 16 -9.271 -4.111 -5.614 109 HB2 ASP 16 HB2 ASP 16 -6.786 -4.201 -5.640 110 HB3 ASP 16 HB1 ASP 16 -6.873 -5.952 -5.436 111 H GLU 17 HN GLU 17 -8.562 -7.097 -3.858 112 HA GLU 17 HA GLU 17 -9.867 -8.886 -5.611 113 HB2 GLU 17 HB2 GLU 17 -9.305 -9.027 -2.642 114 HB3 GLU 17 HB1 GLU 17 -9.973 -10.369 -3.571 115 HG2 GLU 17 HG2 GLU 17 -8.016 -10.370 -5.039 116 HG3 GLU 17 HG1 GLU 17 -7.354 -8.976 -4.186 117 H LEU 18 HN LEU 18 -11.021 -6.990 -2.855 118 HA LEU 18 HA LEU 18 -13.594 -8.125 -2.672 119 HB2 LEU 18 HB2 LEU 18 -12.558 -5.396 -1.935 120 HB3 LEU 18 HB1 LEU 18 -14.193 -5.942 -1.564 121 HG LEU 18 HG LEU 18 -11.669 -7.393 -0.712 122 HD11 LEU 18 HD11 LEU 18 -12.039 -6.449 1.485 123 HD12 LEU 18 HD12 LEU 18 -13.520 -5.664 0.939 124 HD13 LEU 18 HD13 LEU 18 -11.963 -5.133 0.318 125 HD21 LEU 18 HD21 LEU 18 -13.552 -8.280 0.987 126 HD22 LEU 18 HD22 LEU 18 -13.291 -9.044 -0.574 127 HD23 LEU 18 HD23 LEU 18 -14.612 -7.894 -0.369 128 H GLY 19 HN GLY 19 -12.349 -5.410 -4.573 129 HA2 GLY 19 HA2 GLY 19 -13.358 -5.228 -6.852 130 HA3 GLY 19 HA1 GLY 19 -14.927 -5.322 -6.058 131 H1 SER 1 HN SER 1 -11.949 -3.460 -5.355 132 HA SER 1 HA SER 1 -13.415 -0.949 -5.791 133 HB2 SER 1 HB2 SER 1 -11.911 -1.631 -3.255 134 HB3 SER 1 HB1 SER 1 -12.605 -0.061 -3.649 135 HG SER 1 HG SER 1 -14.646 -1.210 -3.837 136 HA PRO 2 HA PRO 2 -9.150 -1.221 -7.720 137 HB2 PRO 2 HB2 PRO 2 -10.652 0.671 -9.517 138 HB3 PRO 2 HB1 PRO 2 -9.532 -0.642 -9.945 139 HG2 PRO 2 HG2 PRO 2 -12.136 -0.965 -10.240 140 HG3 PRO 2 HG1 PRO 2 -11.135 -2.290 -9.617 141 HD2 PRO 2 HD2 PRO 2 -12.993 -0.463 -8.116 142 HD3 PRO 2 HD1 PRO 2 -12.667 -2.194 -7.864 143 H GLU 3 HN GLU 3 -11.271 1.597 -7.257 144 HA GLU 3 HA GLU 3 -9.203 3.547 -7.201 145 HB2 GLU 3 HB2 GLU 3 -11.682 3.977 -7.531 146 HB3 GLU 3 HB1 GLU 3 -11.872 3.717 -5.794 147 HG2 GLU 3 HG2 GLU 3 -11.591 6.054 -5.970 148 HG3 GLU 3 HG1 GLU 3 -9.984 5.468 -5.524 149 H GLU 4 HN GLU 4 -10.822 1.675 -4.654 150 HA GLU 4 HA GLU 4 -9.641 3.007 -2.471 151 HB2 GLU 4 HB2 GLU 4 -11.545 1.461 -2.253 152 HB3 GLU 4 HB1 GLU 4 -10.489 0.113 -2.673 153 HG2 GLU 4 HG2 GLU 4 -9.106 0.559 -0.710 154 HG3 GLU 4 HG1 GLU 4 -10.101 1.951 -0.302 155 H ARG 5 HN ARG 5 -8.577 0.301 -4.456 156 HA ARG 5 HA ARG 5 -6.302 -0.418 -2.990 157 HB2 ARG 5 HB2 ARG 5 -7.025 -1.886 -4.681 158 HB3 ARG 5 HB1 ARG 5 -7.053 -0.618 -5.905 159 HG2 ARG 5 HG2 ARG 5 -4.411 -1.159 -4.591 160 HG3 ARG 5 HG1 ARG 5 -5.021 -2.411 -5.673 161 HD2 ARG 5 HD2 ARG 5 -5.363 -0.537 -7.413 162 HD3 ARG 5 HD1 ARG 5 -4.404 0.474 -6.351 163 HE ARG 5 HE ARG 5 -2.498 -0.735 -6.934 164 HH11 ARG 5 HH11 ARG 5 -1.403 -2.248 -8.235 165 HH12 ARG 5 HH12 ARG 5 -2.305 -3.428 -9.126 166 HH21 ARG 5 HH21 ARG 5 -5.388 -2.306 -7.990 167 HH22 ARG 5 HH22 ARG 5 -4.566 -3.460 -8.986 168 H ALA 6 HN ALA 6 -6.717 1.950 -5.625 169 HA ALA 6 HA ALA 6 -4.031 2.694 -5.896 170 HB1 ALA 6 HB1 ALA 6 -6.362 4.586 -6.190 171 HB2 ALA 6 HB2 ALA 6 -5.995 3.338 -7.382 172 HB3 ALA 6 HB3 ALA 6 -4.824 4.614 -7.052 173 H GLN 7 HN GLN 7 -6.565 4.030 -3.795 174 HA GLN 7 HA GLN 7 -4.918 6.054 -2.642 175 HB2 GLN 7 HB2 GLN 7 -7.384 4.616 -1.625 176 HB3 GLN 7 HB1 GLN 7 -6.630 5.969 -0.781 177 HG2 GLN 7 HG2 GLN 7 -6.934 7.386 -2.778 178 HG3 GLN 7 HG1 GLN 7 -7.690 6.033 -3.622 179 HE21 GLN 7 HE21 GLN 7 -9.889 6.571 -3.727 180 HE22 GLN 7 HE22 GLN 7 -10.821 7.065 -2.391 181 H LEU 8 HN LEU 8 -5.612 2.683 -1.704 182 HA LEU 8 HA LEU 8 -4.123 2.796 0.717 183 HB2 LEU 8 HB2 LEU 8 -5.008 0.481 -0.984 184 HB3 LEU 8 HB1 LEU 8 -4.193 0.296 0.568 185 HG LEU 8 HG LEU 8 -6.752 1.873 0.165 186 HD11 LEU 8 HD11 LEU 8 -7.110 -0.496 -0.284 187 HD12 LEU 8 HD12 LEU 8 -7.843 -0.063 1.257 188 HD13 LEU 8 HD13 LEU 8 -6.305 -0.924 1.221 189 HD21 LEU 8 HD21 LEU 8 -5.920 2.713 2.165 190 HD22 LEU 8 HD22 LEU 8 -4.996 1.257 2.528 191 HD23 LEU 8 HD23 LEU 8 -6.740 1.285 2.789 192 H CYS 9 HN CYS 9 -3.329 1.897 -2.599 193 HA CYS 9 HA CYS 9 -0.786 0.806 -2.163 194 HB2 CYS 9 HB2 CYS 9 -2.369 1.626 -4.402 195 HB3 CYS 9 HB1 CYS 9 -0.770 2.316 -4.626 196 H THR 10 HN THR 10 -1.828 4.157 -2.570 197 HA THR 10 HA THR 10 0.728 5.365 -2.592 198 HB THR 10 HB THR 10 -1.908 6.406 -1.592 199 HG1 THR 10 HG1 THR 10 -2.304 6.884 -3.613 200 HG21 THR 10 HG21 THR 10 0.706 7.753 -2.205 201 HG22 THR 10 HG22 THR 10 -0.254 7.851 -0.728 202 HG23 THR 10 HG23 THR 10 -0.825 8.630 -2.203 203 H ALA 11 HN ALA 11 -1.510 4.608 0.074 204 HA ALA 11 HA ALA 11 0.074 5.736 2.116 205 HB1 ALA 11 HB1 ALA 11 -2.333 4.953 2.300 206 HB2 ALA 11 HB2 ALA 11 -1.284 4.495 3.642 207 HB3 ALA 11 HB3 ALA 11 -1.704 3.309 2.404 208 H ALA 12 HN ALA 12 -0.058 2.448 0.749 209 HA ALA 12 HA ALA 12 1.901 1.329 2.463 210 HB1 ALA 12 HB1 ALA 12 0.232 0.166 0.830 211 HB2 ALA 12 HB2 ALA 12 1.817 -0.558 1.089 212 HB3 ALA 12 HB3 ALA 12 1.508 0.390 -0.366 213 H GLU 13 HN GLU 13 2.109 2.803 -0.755 214 HA GLU 13 HA GLU 13 4.901 2.418 -1.084 215 HB2 GLU 13 HB2 GLU 13 3.392 2.882 -2.961 216 HB3 GLU 13 HB1 GLU 13 3.050 4.497 -2.312 217 HG2 GLU 13 HG2 GLU 13 5.427 5.101 -2.558 218 HG3 GLU 13 HG1 GLU 13 5.808 3.471 -3.111 219 H LYS 14 HN LYS 14 2.978 5.136 0.098 220 HA LYS 14 HA LYS 14 5.146 6.897 0.543 221 HB2 LYS 14 HB2 LYS 14 2.819 7.662 0.357 222 HB3 LYS 14 HB1 LYS 14 2.416 6.830 1.859 223 HG2 LYS 14 HG2 LYS 14 4.065 8.230 3.069 224 HG3 LYS 14 HG1 LYS 14 4.480 9.042 1.558 225 HD2 LYS 14 HD2 LYS 14 2.149 9.851 1.364 226 HD3 LYS 14 HD1 LYS 14 1.753 9.053 2.887 227 HE2 LYS 14 HE2 LYS 14 3.428 10.435 4.057 228 HE3 LYS 14 HE1 LYS 14 3.834 11.231 2.537 229 HZ1 LYS 14 HZ1 LYS 14 1.047 11.305 2.927 230 HZ2 LYS 14 HZ2 LYS 14 2.137 12.601 2.801 231 HZ3 LYS 14 HZ3 LYS 14 1.812 11.904 4.317 232 H ALA 15 HN ALA 15 3.525 4.500 2.573 233 HA ALA 15 HA ALA 15 4.755 5.137 5.010 234 HB1 ALA 15 HB1 ALA 15 2.876 3.641 4.987 235 HB2 ALA 15 HB2 ALA 15 4.263 2.728 5.586 236 HB3 ALA 15 HB3 ALA 15 3.719 2.518 3.921 237 H ASP 16 HN ASP 16 5.782 3.070 2.354 238 HA ASP 16 HA ASP 16 8.078 1.994 3.612 239 HB2 ASP 16 HB2 ASP 16 7.071 1.084 1.530 240 HB3 ASP 16 HB1 ASP 16 7.637 2.513 0.661 241 H GLU 17 HN GLU 17 7.533 4.884 1.650 242 HA GLU 17 HA GLU 17 10.223 5.718 1.444 243 HB2 GLU 17 HB2 GLU 17 7.626 7.267 1.362 244 HB3 GLU 17 HB1 GLU 17 9.199 7.987 1.018 245 HG2 GLU 17 HG2 GLU 17 9.563 6.393 -0.805 246 HG3 GLU 17 HG1 GLU 17 8.030 5.602 -0.440 247 H LEU 18 HN LEU 18 7.722 6.336 3.870 248 HA LEU 18 HA LEU 18 9.116 8.283 5.352 249 HB2 LEU 18 HB2 LEU 18 7.001 6.298 6.157 250 HB3 LEU 18 HB1 LEU 18 7.613 7.549 7.240 251 HG LEU 18 HG LEU 18 6.412 8.088 4.507 252 HD11 LEU 18 HD11 LEU 18 4.427 8.832 5.725 253 HD12 LEU 18 HD12 LEU 18 5.195 8.417 7.255 254 HD13 LEU 18 HD13 LEU 18 4.777 7.151 6.109 255 HD21 LEU 18 HD21 LEU 18 6.187 10.428 5.814 256 HD22 LEU 18 HD22 LEU 18 7.639 10.008 4.919 257 HD23 LEU 18 HD23 LEU 18 7.598 9.802 6.668 258 H GLY 19 HN GLY 19 9.072 4.752 5.567 259 HA2 GLY 19 HA2 GLY 19 11.307 3.773 6.132 260 HA3 GLY 19 HA1 GLY 19 11.335 4.885 7.495 261 HB11 B74 100 HB11 0AA 100 2.098 -2.261 -0.778 262 HB12 B74 100 HB12 0AA 100 3.529 -3.236 -1.111 263 HG B74 100 HG 0AA 100 0.650 -1.472 -2.762 264 HE1 B74 100 HE1 0AA 100 4.151 -3.818 -3.446 265 HE2 B74 100 HE2 0AA 100 3.123 -0.659 -6.172 266 HZ B74 100 HZ 0AA 100 4.551 -2.597 -5.564 267 HB21 B74 100 HB21 0AA 100 1.212 0.665 -5.792 268 HB22 B74 100 HB22 0AA 100 1.254 1.177 -4.101 Start of MODEL 14 1 H1 SER 1 HN SER 1 8.796 2.727 6.019 2 HA SER 1 HA SER 1 8.952 1.210 8.555 3 HB2 SER 1 HB2 SER 1 6.517 1.505 8.770 4 HB3 SER 1 HB1 SER 1 7.376 3.037 8.854 5 HG SER 1 HG SER 1 5.490 2.953 7.422 6 HA PRO 2 HA PRO 2 8.391 -1.445 4.724 7 HB2 PRO 2 HB2 PRO 2 9.768 -3.638 5.750 8 HB3 PRO 2 HB1 PRO 2 10.518 -2.329 4.813 9 HG2 PRO 2 HG2 PRO 2 10.407 -2.707 7.777 10 HG3 PRO 2 HG1 PRO 2 11.759 -2.176 6.758 11 HD2 PRO 2 HD2 PRO 2 10.323 -0.419 8.181 12 HD3 PRO 2 HD1 PRO 2 10.934 0.010 6.569 13 H GLU 3 HN GLU 3 8.014 -2.254 8.143 14 HA GLU 3 HA GLU 3 6.255 -4.475 7.736 15 HB2 GLU 3 HB2 GLU 3 7.551 -3.995 9.861 16 HB3 GLU 3 HB1 GLU 3 6.397 -2.698 10.182 17 HG2 GLU 3 HG2 GLU 3 5.498 -4.564 11.335 18 HG3 GLU 3 HG1 GLU 3 4.570 -4.490 9.834 19 H GLU 4 HN GLU 4 5.763 -1.008 8.283 20 HA GLU 4 HA GLU 4 2.963 -1.115 8.598 21 HB2 GLU 4 HB2 GLU 4 4.324 0.869 9.135 22 HB3 GLU 4 HB1 GLU 4 4.645 1.104 7.416 23 HG2 GLU 4 HG2 GLU 4 2.262 1.391 6.988 24 HG3 GLU 4 HG1 GLU 4 1.898 1.082 8.682 25 H ARG 5 HN ARG 5 5.037 -0.843 5.783 26 HA ARG 5 HA ARG 5 3.067 -0.457 3.820 27 HB2 ARG 5 HB2 ARG 5 5.294 -0.058 3.225 28 HB3 ARG 5 HB1 ARG 5 5.845 -1.616 3.818 29 HG2 ARG 5 HG2 ARG 5 3.800 -1.633 1.610 30 HG3 ARG 5 HG1 ARG 5 5.430 -1.124 1.184 31 HD2 ARG 5 HD2 ARG 5 6.249 -3.281 2.344 32 HD3 ARG 5 HD1 ARG 5 4.576 -3.785 2.352 33 HE ARG 5 HE ARG 5 5.254 -2.992 -0.265 34 HH11 ARG 5 HH11 ARG 5 5.647 -4.615 -1.795 35 HH12 ARG 5 HH12 ARG 5 6.049 -6.217 -1.272 36 HH21 ARG 5 HH21 ARG 5 5.873 -5.455 2.098 37 HH22 ARG 5 HH22 ARG 5 6.177 -6.691 0.923 38 H ALA 6 HN ALA 6 4.457 -3.437 5.207 39 HA ALA 6 HA ALA 6 3.246 -5.274 3.470 40 HB1 ALA 6 HB1 ALA 6 3.518 -6.900 5.319 41 HB2 ALA 6 HB2 ALA 6 3.884 -5.568 6.417 42 HB3 ALA 6 HB3 ALA 6 4.972 -5.931 5.078 43 H GLN 7 HN GLN 7 2.050 -3.880 6.531 44 HA GLN 7 HA GLN 7 -0.436 -5.319 6.483 45 HB2 GLN 7 HB2 GLN 7 0.325 -2.689 7.808 46 HB3 GLN 7 HB1 GLN 7 -1.172 -3.568 8.117 47 HG2 GLN 7 HG2 GLN 7 1.615 -4.688 8.538 48 HG3 GLN 7 HG1 GLN 7 0.576 -4.061 9.820 49 HE21 GLN 7 HE21 GLN 7 1.554 -6.932 8.529 50 HE22 GLN 7 HE22 GLN 7 0.166 -7.872 8.826 51 H LEU 8 HN LEU 8 0.532 -2.105 5.326 52 HA LEU 8 HA LEU 8 -2.040 -1.308 4.440 53 HB2 LEU 8 HB2 LEU 8 0.713 -0.391 3.641 54 HB3 LEU 8 HB1 LEU 8 -0.774 0.356 3.056 55 HG LEU 8 HG LEU 8 -0.066 0.036 5.991 56 HD11 LEU 8 HD11 LEU 8 0.457 2.423 5.940 57 HD12 LEU 8 HD12 LEU 8 0.094 2.476 4.218 58 HD13 LEU 8 HD13 LEU 8 1.477 1.552 4.794 59 HD21 LEU 8 HD21 LEU 8 -2.402 1.206 4.492 60 HD22 LEU 8 HD22 LEU 8 -1.886 2.009 5.975 61 HD23 LEU 8 HD23 LEU 8 -2.379 0.322 6.019 62 H CYS 9 HN CYS 9 0.617 -3.003 2.875 63 HA CYS 9 HA CYS 9 -0.315 -2.949 0.230 64 HB2 CYS 9 HB2 CYS 9 1.955 -3.791 1.153 65 HB3 CYS 9 HB1 CYS 9 1.122 -5.317 1.430 66 H THR 10 HN THR 10 -0.981 -5.130 2.917 67 HA THR 10 HA THR 10 -2.549 -7.043 1.550 68 HB THR 10 HB THR 10 -2.684 -6.089 4.403 69 HG1 THR 10 HG1 THR 10 -0.680 -6.918 3.926 70 HG21 THR 10 HG21 THR 10 -4.689 -7.279 3.994 71 HG22 THR 10 HG22 THR 10 -3.598 -8.440 4.750 72 HG23 THR 10 HG23 THR 10 -3.859 -8.481 3.005 73 H ALA 11 HN ALA 11 -3.418 -4.019 3.229 74 HA ALA 11 HA ALA 11 -6.206 -4.269 2.876 75 HB1 ALA 11 HB1 ALA 11 -6.341 -1.962 3.414 76 HB2 ALA 11 HB2 ALA 11 -4.727 -1.638 2.781 77 HB3 ALA 11 HB3 ALA 11 -4.920 -2.543 4.283 78 H ALA 12 HN ALA 12 -3.709 -2.772 0.810 79 HA ALA 12 HA ALA 12 -5.496 -1.904 -1.227 80 HB1 ALA 12 HB1 ALA 12 -2.529 -2.460 -1.191 81 HB2 ALA 12 HB2 ALA 12 -3.347 -0.897 -1.198 82 HB3 ALA 12 HB3 ALA 12 -3.366 -1.908 -2.643 83 H GLU 13 HN GLU 13 -3.546 -4.838 -0.818 84 HA GLU 13 HA GLU 13 -4.197 -6.033 -3.303 85 HB2 GLU 13 HB2 GLU 13 -2.284 -6.730 -1.923 86 HB3 GLU 13 HB1 GLU 13 -3.392 -7.327 -0.674 87 HG2 GLU 13 HG2 GLU 13 -4.339 -8.944 -2.275 88 HG3 GLU 13 HG1 GLU 13 -3.300 -8.315 -3.553 89 H LYS 14 HN LYS 14 -5.587 -6.321 -0.078 90 HA LYS 14 HA LYS 14 -7.540 -8.259 -0.687 91 HB2 LYS 14 HB2 LYS 14 -6.869 -7.763 1.604 92 HB3 LYS 14 HB1 LYS 14 -7.517 -6.131 1.457 93 HG2 LYS 14 HG2 LYS 14 -9.776 -7.014 1.144 94 HG3 LYS 14 HG1 LYS 14 -9.156 -8.664 1.089 95 HD2 LYS 14 HD2 LYS 14 -10.037 -8.355 3.289 96 HD3 LYS 14 HD1 LYS 14 -8.285 -8.290 3.449 97 HE2 LYS 14 HE2 LYS 14 -8.319 -5.873 3.570 98 HE3 LYS 14 HE1 LYS 14 -10.036 -5.831 3.175 99 HZ1 LYS 14 HZ1 LYS 14 -10.266 -5.788 5.390 100 HZ2 LYS 14 HZ2 LYS 14 -8.718 -6.424 5.680 101 HZ3 LYS 14 HZ3 LYS 14 -10.006 -7.461 5.292 102 H ALA 15 HN ALA 15 -7.554 -4.730 -0.814 103 HA ALA 15 HA ALA 15 -10.288 -4.358 -1.333 104 HB1 ALA 15 HB1 ALA 15 -8.503 -2.599 -0.772 105 HB2 ALA 15 HB2 ALA 15 -9.714 -2.149 -1.971 106 HB3 ALA 15 HB3 ALA 15 -8.100 -2.635 -2.489 107 H ASP 16 HN ASP 16 -7.567 -5.019 -3.479 108 HA ASP 16 HA ASP 16 -8.911 -4.661 -5.935 109 HB2 ASP 16 HB2 ASP 16 -6.564 -6.396 -5.147 110 HB3 ASP 16 HB1 ASP 16 -7.148 -6.278 -6.808 111 H GLU 17 HN GLU 17 -8.569 -7.487 -3.808 112 HA GLU 17 HA GLU 17 -9.849 -9.339 -5.518 113 HB2 GLU 17 HB2 GLU 17 -8.492 -9.996 -3.561 114 HB3 GLU 17 HB1 GLU 17 -9.717 -9.312 -2.489 115 HG2 GLU 17 HG2 GLU 17 -11.382 -10.872 -3.360 116 HG3 GLU 17 HG1 GLU 17 -10.206 -11.536 -4.493 117 H LEU 18 HN LEU 18 -11.075 -7.158 -3.005 118 HA LEU 18 HA LEU 18 -13.740 -8.077 -2.989 119 HB2 LEU 18 HB2 LEU 18 -12.573 -5.378 -2.331 120 HB3 LEU 18 HB1 LEU 18 -14.259 -5.808 -2.051 121 HG LEU 18 HG LEU 18 -11.892 -7.331 -0.920 122 HD11 LEU 18 HD11 LEU 18 -12.462 -6.252 1.204 123 HD12 LEU 18 HD12 LEU 18 -13.755 -5.354 0.409 124 HD13 LEU 18 HD13 LEU 18 -12.075 -5.043 -0.017 125 HD21 LEU 18 HD21 LEU 18 -13.618 -8.888 -0.834 126 HD22 LEU 18 HD22 LEU 18 -14.878 -7.656 -0.771 127 HD23 LEU 18 HD23 LEU 18 -13.935 -8.031 0.670 128 H GLY 19 HN GLY 19 -12.124 -5.587 -4.926 129 HA2 GLY 19 HA2 GLY 19 -12.847 -5.355 -7.262 130 HA3 GLY 19 HA1 GLY 19 -14.509 -5.509 -6.704 131 H1 SER 1 HN SER 1 -11.805 -3.552 -5.444 132 HA SER 1 HA SER 1 -13.330 -1.091 -6.041 133 HB2 SER 1 HB2 SER 1 -12.588 -0.210 -3.867 134 HB3 SER 1 HB1 SER 1 -13.626 -1.620 -3.684 135 HG SER 1 HG SER 1 -11.599 -1.575 -2.431 136 HA PRO 2 HA PRO 2 -8.931 -1.085 -7.665 137 HB2 PRO 2 HB2 PRO 2 -9.479 0.543 -9.853 138 HB3 PRO 2 HB1 PRO 2 -9.568 -1.230 -9.874 139 HG2 PRO 2 HG2 PRO 2 -11.766 0.767 -9.542 140 HG3 PRO 2 HG1 PRO 2 -11.735 -0.729 -10.496 141 HD2 PRO 2 HD2 PRO 2 -12.971 -0.618 -8.117 142 HD3 PRO 2 HD1 PRO 2 -12.113 -2.089 -8.627 143 H GLU 3 HN GLU 3 -11.221 1.580 -7.297 144 HA GLU 3 HA GLU 3 -9.257 3.657 -7.173 145 HB2 GLU 3 HB2 GLU 3 -11.728 3.987 -7.637 146 HB3 GLU 3 HB1 GLU 3 -12.012 3.684 -5.921 147 HG2 GLU 3 HG2 GLU 3 -11.831 6.041 -6.059 148 HG3 GLU 3 HG1 GLU 3 -10.242 5.517 -5.495 149 H GLU 4 HN GLU 4 -10.883 1.650 -4.740 150 HA GLU 4 HA GLU 4 -9.904 3.016 -2.479 151 HB2 GLU 4 HB2 GLU 4 -11.702 1.330 -2.386 152 HB3 GLU 4 HB1 GLU 4 -10.528 0.071 -2.775 153 HG2 GLU 4 HG2 GLU 4 -9.281 0.568 -0.742 154 HG3 GLU 4 HG1 GLU 4 -10.377 1.894 -0.365 155 H ARG 5 HN ARG 5 -8.600 0.399 -4.423 156 HA ARG 5 HA ARG 5 -6.317 -0.188 -2.907 157 HB2 ARG 5 HB2 ARG 5 -6.933 -1.702 -4.584 158 HB3 ARG 5 HB1 ARG 5 -7.036 -0.455 -5.816 159 HG2 ARG 5 HG2 ARG 5 -4.363 -0.850 -4.498 160 HG3 ARG 5 HG1 ARG 5 -4.902 -2.119 -5.593 161 HD2 ARG 5 HD2 ARG 5 -5.355 -0.234 -7.307 162 HD3 ARG 5 HD1 ARG 5 -4.440 0.802 -6.236 163 HE ARG 5 HE ARG 5 -2.927 -1.521 -6.739 164 HH11 ARG 5 HH11 ARG 5 -1.215 -1.371 -8.214 165 HH12 ARG 5 HH12 ARG 5 -1.176 -0.077 -9.364 166 HH21 ARG 5 HH21 ARG 5 -4.131 1.351 -8.268 167 HH22 ARG 5 HH22 ARG 5 -2.820 1.458 -9.397 168 H ALA 6 HN ALA 6 -6.857 2.204 -5.498 169 HA ALA 6 HA ALA 6 -4.201 3.045 -5.819 170 HB1 ALA 6 HB1 ALA 6 -5.166 5.137 -6.698 171 HB2 ALA 6 HB2 ALA 6 -6.740 4.680 -6.046 172 HB3 ALA 6 HB3 ALA 6 -6.009 3.727 -7.338 173 H GLN 7 HN GLN 7 -6.732 4.207 -3.607 174 HA GLN 7 HA GLN 7 -5.085 6.220 -2.390 175 HB2 GLN 7 HB2 GLN 7 -7.539 4.752 -1.354 176 HB3 GLN 7 HB1 GLN 7 -6.807 6.152 -0.572 177 HG2 GLN 7 HG2 GLN 7 -7.869 6.113 -3.411 178 HG3 GLN 7 HG1 GLN 7 -8.728 6.784 -2.023 179 HE21 GLN 7 HE21 GLN 7 -6.933 7.768 -4.606 180 HE22 GLN 7 HE22 GLN 7 -6.214 9.164 -3.945 181 H LEU 8 HN LEU 8 -5.788 2.827 -1.592 182 HA LEU 8 HA LEU 8 -4.317 2.805 0.845 183 HB2 LEU 8 HB2 LEU 8 -5.196 0.586 -0.986 184 HB3 LEU 8 HB1 LEU 8 -4.382 0.312 0.552 185 HG LEU 8 HG LEU 8 -6.943 1.909 0.241 186 HD11 LEU 8 HD11 LEU 8 -8.067 -0.070 1.144 187 HD12 LEU 8 HD12 LEU 8 -6.530 -0.927 1.197 188 HD13 LEU 8 HD13 LEU 8 -7.227 -0.471 -0.355 189 HD21 LEU 8 HD21 LEU 8 -5.195 1.134 2.569 190 HD22 LEU 8 HD22 LEU 8 -6.938 1.179 2.825 191 HD23 LEU 8 HD23 LEU 8 -6.093 2.626 2.292 192 H CYS 9 HN CYS 9 -3.497 2.121 -2.502 193 HA CYS 9 HA CYS 9 -0.980 0.938 -2.114 194 HB2 CYS 9 HB2 CYS 9 -2.347 1.174 -4.294 195 HB3 CYS 9 HB1 CYS 9 -1.618 2.771 -4.425 196 H THR 10 HN THR 10 -1.990 4.298 -2.380 197 HA THR 10 HA THR 10 0.550 5.531 -2.391 198 HB THR 10 HB THR 10 -2.085 6.502 -1.306 199 HG1 THR 10 HG1 THR 10 -2.228 6.035 -3.471 200 HG21 THR 10 HG21 THR 10 -0.431 7.936 -0.415 201 HG22 THR 10 HG22 THR 10 -1.044 8.764 -1.846 202 HG23 THR 10 HG23 THR 10 0.501 7.914 -1.914 203 H ALA 11 HN ALA 11 -1.619 4.607 0.278 204 HA ALA 11 HA ALA 11 -0.055 5.705 2.349 205 HB1 ALA 11 HB1 ALA 11 -1.350 4.377 3.834 206 HB2 ALA 11 HB2 ALA 11 -1.661 3.160 2.596 207 HB3 ALA 11 HB3 ALA 11 -2.432 4.743 2.490 208 H ALA 12 HN ALA 12 -0.049 2.471 0.844 209 HA ALA 12 HA ALA 12 2.025 1.394 2.463 210 HB1 ALA 12 HB1 ALA 12 0.948 0.658 -0.259 211 HB2 ALA 12 HB2 ALA 12 0.670 -0.158 1.279 212 HB3 ALA 12 HB3 ALA 12 2.255 -0.239 0.512 213 H GLU 13 HN GLU 13 2.015 2.994 -0.701 214 HA GLU 13 HA GLU 13 4.789 2.718 -1.225 215 HB2 GLU 13 HB2 GLU 13 3.128 3.243 -2.962 216 HB3 GLU 13 HB1 GLU 13 2.823 4.818 -2.207 217 HG2 GLU 13 HG2 GLU 13 5.172 5.464 -2.586 218 HG3 GLU 13 HG1 GLU 13 5.516 3.877 -3.273 219 H LYS 14 HN LYS 14 2.874 5.289 0.241 220 HA LYS 14 HA LYS 14 4.975 7.124 0.643 221 HB2 LYS 14 HB2 LYS 14 2.628 7.787 0.724 222 HB3 LYS 14 HB1 LYS 14 2.378 6.785 2.150 223 HG2 LYS 14 HG2 LYS 14 3.951 8.148 3.433 224 HG3 LYS 14 HG1 LYS 14 4.384 9.062 1.988 225 HD2 LYS 14 HD2 LYS 14 2.853 10.430 3.212 226 HD3 LYS 14 HD1 LYS 14 1.945 9.773 1.853 227 HE2 LYS 14 HE2 LYS 14 0.902 8.111 3.265 228 HE3 LYS 14 HE1 LYS 14 1.948 8.537 4.621 229 HZ1 LYS 14 HZ1 LYS 14 0.239 9.853 5.177 230 HZ2 LYS 14 HZ2 LYS 14 -0.420 9.855 3.612 231 HZ3 LYS 14 HZ3 LYS 14 0.862 10.901 3.997 232 H ALA 15 HN ALA 15 3.680 4.500 2.619 233 HA ALA 15 HA ALA 15 5.122 5.017 4.973 234 HB1 ALA 15 HB1 ALA 15 3.206 3.351 4.596 235 HB2 ALA 15 HB2 ALA 15 4.522 2.825 5.646 236 HB3 ALA 15 HB3 ALA 15 4.441 2.253 3.980 237 H ASP 16 HN ASP 16 5.966 3.217 2.060 238 HA ASP 16 HA ASP 16 8.394 2.106 2.978 239 HB2 ASP 16 HB2 ASP 16 7.438 2.877 0.216 240 HB3 ASP 16 HB1 ASP 16 8.992 2.091 0.501 241 H GLU 17 HN GLU 17 7.638 5.217 1.439 242 HA GLU 17 HA GLU 17 10.307 6.108 1.175 243 HB2 GLU 17 HB2 GLU 17 8.400 7.147 0.000 244 HB3 GLU 17 HB1 GLU 17 7.779 7.737 1.545 245 HG2 GLU 17 HG2 GLU 17 9.813 9.041 1.893 246 HG3 GLU 17 HG1 GLU 17 10.499 8.423 0.392 247 H LEU 18 HN LEU 18 7.927 6.421 3.782 248 HA LEU 18 HA LEU 18 9.418 8.151 5.434 249 HB2 LEU 18 HB2 LEU 18 7.313 6.101 6.099 250 HB3 LEU 18 HB1 LEU 18 7.983 7.228 7.277 251 HG LEU 18 HG LEU 18 6.659 8.057 4.676 252 HD11 LEU 18 HD11 LEU 18 4.748 8.688 6.073 253 HD12 LEU 18 HD12 LEU 18 5.583 8.079 7.501 254 HD13 LEU 18 HD13 LEU 18 5.087 6.967 6.230 255 HD21 LEU 18 HD21 LEU 18 7.946 9.911 5.238 256 HD22 LEU 18 HD22 LEU 18 7.939 9.536 6.961 257 HD23 LEU 18 HD23 LEU 18 6.517 10.255 6.206 258 H GLY 19 HN GLY 19 9.317 4.616 5.215 259 HA2 GLY 19 HA2 GLY 19 11.431 3.419 5.573 260 HA3 GLY 19 HA1 GLY 19 11.754 4.502 6.920 261 HB11 B74 100 HB11 0AA 100 1.986 -2.550 -0.770 262 HB12 B74 100 HB12 0AA 100 3.321 -3.551 -1.349 263 HG B74 100 HG 0AA 100 0.308 -1.678 -2.247 264 HE1 B74 100 HE1 0AA 100 3.595 -4.035 -3.695 265 HE2 B74 100 HE2 0AA 100 1.315 -1.609 -6.427 266 HZ B74 100 HZ 0AA 100 3.206 -3.163 -5.989 267 HB21 B74 100 HB21 0AA 100 -1.265 -0.806 -3.862 268 HB22 B74 100 HB22 0AA 100 -0.983 -0.956 -5.600 Start of MODEL 15 1 H1 SER 1 HN SER 1 8.881 2.513 5.572 2 HA SER 1 HA SER 1 8.931 1.130 8.178 3 HB2 SER 1 HB2 SER 1 7.564 3.146 8.408 4 HB3 SER 1 HB1 SER 1 6.598 2.652 7.019 5 HG SER 1 HG SER 1 6.768 0.600 8.672 6 HA PRO 2 HA PRO 2 7.933 -1.623 4.496 7 HB2 PRO 2 HB2 PRO 2 9.280 -3.834 5.535 8 HB3 PRO 2 HB1 PRO 2 10.003 -2.631 4.446 9 HG2 PRO 2 HG2 PRO 2 10.168 -2.818 7.425 10 HG3 PRO 2 HG1 PRO 2 11.436 -2.432 6.246 11 HD2 PRO 2 HD2 PRO 2 10.261 -0.502 7.667 12 HD3 PRO 2 HD1 PRO 2 10.701 -0.227 5.970 13 H GLU 3 HN GLU 3 7.781 -2.167 7.975 14 HA GLU 3 HA GLU 3 5.926 -4.337 7.924 15 HB2 GLU 3 HB2 GLU 3 6.626 -2.269 10.016 16 HB3 GLU 3 HB1 GLU 3 5.534 -3.628 10.310 17 HG2 GLU 3 HG2 GLU 3 7.255 -5.226 9.863 18 HG3 GLU 3 HG1 GLU 3 8.328 -3.983 9.211 19 H GLU 4 HN GLU 4 5.600 -0.814 8.099 20 HA GLU 4 HA GLU 4 2.773 -0.822 8.434 21 HB2 GLU 4 HB2 GLU 4 4.133 1.147 8.958 22 HB3 GLU 4 HB1 GLU 4 4.578 1.306 7.258 23 HG2 GLU 4 HG2 GLU 4 2.244 1.671 6.652 24 HG3 GLU 4 HG1 GLU 4 1.746 1.410 8.323 25 H ARG 5 HN ARG 5 4.915 -0.688 5.627 26 HA ARG 5 HA ARG 5 2.946 -0.323 3.662 27 HB2 ARG 5 HB2 ARG 5 5.187 0.012 3.031 28 HB3 ARG 5 HB1 ARG 5 5.710 -1.547 3.669 29 HG2 ARG 5 HG2 ARG 5 3.630 -1.655 1.508 30 HG3 ARG 5 HG1 ARG 5 5.226 -1.080 1.016 31 HD2 ARG 5 HD2 ARG 5 6.290 -3.093 1.907 32 HD3 ARG 5 HD1 ARG 5 4.749 -3.675 2.526 33 HE ARG 5 HE ARG 5 4.626 -3.184 -0.301 34 HH11 ARG 5 HH11 ARG 5 4.526 -5.018 -1.644 35 HH12 ARG 5 HH12 ARG 5 4.972 -6.570 -1.015 36 HH21 ARG 5 HH21 ARG 5 5.705 -5.365 2.155 37 HH22 ARG 5 HH22 ARG 5 5.641 -6.766 1.139 38 H ALA 6 HN ALA 6 4.300 -3.295 5.084 39 HA ALA 6 HA ALA 6 2.977 -5.100 3.411 40 HB1 ALA 6 HB1 ALA 6 4.806 -5.572 5.115 41 HB2 ALA 6 HB2 ALA 6 3.507 -6.762 5.019 42 HB3 ALA 6 HB3 ALA 6 3.532 -5.586 6.333 43 H GLN 7 HN GLN 7 1.938 -3.687 6.511 44 HA GLN 7 HA GLN 7 -0.525 -5.120 6.637 45 HB2 GLN 7 HB2 GLN 7 0.557 -3.920 8.549 46 HB3 GLN 7 HB1 GLN 7 0.126 -2.392 7.783 47 HG2 GLN 7 HG2 GLN 7 -2.259 -3.009 7.872 48 HG3 GLN 7 HG1 GLN 7 -1.830 -4.538 8.641 49 HE21 GLN 7 HE21 GLN 7 -2.513 -4.307 10.787 50 HE22 GLN 7 HE22 GLN 7 -2.109 -2.991 11.787 51 H LEU 8 HN LEU 8 0.344 -1.931 5.331 52 HA LEU 8 HA LEU 8 -2.294 -1.223 4.538 53 HB2 LEU 8 HB2 LEU 8 0.455 -0.189 4.022 54 HB3 LEU 8 HB1 LEU 8 -0.803 0.311 2.902 55 HG LEU 8 HG LEU 8 -0.400 1.851 4.908 56 HD11 LEU 8 HD11 LEU 8 -3.243 0.848 4.941 57 HD12 LEU 8 HD12 LEU 8 -2.592 1.595 3.486 58 HD13 LEU 8 HD13 LEU 8 -2.640 2.501 4.994 59 HD21 LEU 8 HD21 LEU 8 -2.064 -0.065 6.532 60 HD22 LEU 8 HD22 LEU 8 -0.994 1.226 7.066 61 HD23 LEU 8 HD23 LEU 8 -0.318 -0.282 6.471 62 H CYS 9 HN CYS 9 0.358 -2.874 2.905 63 HA CYS 9 HA CYS 9 -0.765 -2.956 0.330 64 HB2 CYS 9 HB2 CYS 9 1.311 -4.479 1.818 65 HB3 CYS 9 HB1 CYS 9 0.645 -5.275 0.394 66 H THR 10 HN THR 10 -1.231 -5.008 3.167 67 HA THR 10 HA THR 10 -2.756 -7.038 1.930 68 HB THR 10 HB THR 10 -2.909 -5.933 4.724 69 HG1 THR 10 HG1 THR 10 -1.116 -6.943 4.998 70 HG21 THR 10 HG21 THR 10 -3.923 -8.484 3.489 71 HG22 THR 10 HG22 THR 10 -4.855 -7.254 4.346 72 HG23 THR 10 HG23 THR 10 -3.717 -8.274 5.228 73 H ALA 11 HN ALA 11 -3.736 -3.985 3.505 74 HA ALA 11 HA ALA 11 -6.511 -4.379 3.139 75 HB1 ALA 11 HB1 ALA 11 -5.844 -2.647 4.623 76 HB2 ALA 11 HB2 ALA 11 -6.588 -1.830 3.250 77 HB3 ALA 11 HB3 ALA 11 -4.832 -1.887 3.398 78 H ALA 12 HN ALA 12 -4.084 -2.751 1.091 79 HA ALA 12 HA ALA 12 -5.930 -2.010 -0.956 80 HB1 ALA 12 HB1 ALA 12 -3.152 -1.642 -0.411 81 HB2 ALA 12 HB2 ALA 12 -4.107 -0.849 -1.658 82 HB3 ALA 12 HB3 ALA 12 -3.256 -2.348 -2.022 83 H GLU 13 HN GLU 13 -3.742 -4.749 -0.527 84 HA GLU 13 HA GLU 13 -4.196 -5.968 -3.023 85 HB2 GLU 13 HB2 GLU 13 -2.294 -6.528 -1.577 86 HB3 GLU 13 HB1 GLU 13 -3.397 -7.218 -0.370 87 HG2 GLU 13 HG2 GLU 13 -4.158 -8.890 -2.019 88 HG3 GLU 13 HG1 GLU 13 -3.127 -8.169 -3.251 89 H LYS 14 HN LYS 14 -5.722 -6.429 0.142 90 HA LYS 14 HA LYS 14 -7.481 -8.485 -0.670 91 HB2 LYS 14 HB2 LYS 14 -6.985 -8.045 1.676 92 HB3 LYS 14 HB1 LYS 14 -7.743 -6.458 1.564 93 HG2 LYS 14 HG2 LYS 14 -9.904 -7.536 1.003 94 HG3 LYS 14 HG1 LYS 14 -9.131 -9.121 1.085 95 HD2 LYS 14 HD2 LYS 14 -8.592 -8.726 3.466 96 HD3 LYS 14 HD1 LYS 14 -9.379 -7.148 3.377 97 HE2 LYS 14 HE2 LYS 14 -11.509 -8.233 2.778 98 HE3 LYS 14 HE1 LYS 14 -10.729 -9.813 2.847 99 HZ1 LYS 14 HZ1 LYS 14 -11.133 -9.852 5.006 100 HZ2 LYS 14 HZ2 LYS 14 -11.810 -8.295 4.953 101 HZ3 LYS 14 HZ3 LYS 14 -10.143 -8.492 5.221 102 H ALA 15 HN ALA 15 -7.844 -4.960 -0.503 103 HA ALA 15 HA ALA 15 -10.541 -4.855 -1.309 104 HB1 ALA 15 HB1 ALA 15 -9.254 -2.969 -0.281 105 HB2 ALA 15 HB2 ALA 15 -10.151 -2.508 -1.728 106 HB3 ALA 15 HB3 ALA 15 -8.410 -2.772 -1.817 107 H ASP 16 HN ASP 16 -7.537 -4.905 -3.129 108 HA ASP 16 HA ASP 16 -8.577 -4.319 -5.671 109 HB2 ASP 16 HB2 ASP 16 -6.168 -4.343 -5.164 110 HB3 ASP 16 HB1 ASP 16 -6.231 -6.095 -4.960 111 H GLU 17 HN GLU 17 -8.193 -7.419 -3.969 112 HA GLU 17 HA GLU 17 -9.047 -9.070 -6.087 113 HB2 GLU 17 HB2 GLU 17 -7.859 -9.903 -4.085 114 HB3 GLU 17 HB1 GLU 17 -9.274 -9.522 -3.100 115 HG2 GLU 17 HG2 GLU 17 -10.632 -11.073 -4.415 116 HG3 GLU 17 HG1 GLU 17 -9.255 -11.433 -5.453 117 H LEU 18 HN LEU 18 -10.793 -7.445 -3.463 118 HA LEU 18 HA LEU 18 -13.307 -8.627 -3.917 119 HB2 LEU 18 HB2 LEU 18 -12.547 -5.962 -2.741 120 HB3 LEU 18 HB1 LEU 18 -14.197 -6.584 -2.750 121 HG LEU 18 HG LEU 18 -11.824 -8.047 -1.553 122 HD11 LEU 18 HD11 LEU 18 -13.921 -6.255 -0.336 123 HD12 LEU 18 HD12 LEU 18 -12.169 -6.104 -0.230 124 HD13 LEU 18 HD13 LEU 18 -12.994 -7.409 0.619 125 HD21 LEU 18 HD21 LEU 18 -13.937 -9.153 -0.339 126 HD22 LEU 18 HD22 LEU 18 -13.383 -9.736 -1.903 127 HD23 LEU 18 HD23 LEU 18 -14.761 -8.642 -1.814 128 H GLY 19 HN GLY 19 -11.792 -5.739 -5.276 129 HA2 GLY 19 HA2 GLY 19 -12.301 -5.315 -7.668 130 HA3 GLY 19 HA1 GLY 19 -13.997 -5.570 -7.272 131 H1 SER 1 HN SER 1 -11.327 -3.640 -5.860 132 HA SER 1 HA SER 1 -12.955 -1.214 -6.192 133 HB2 SER 1 HB2 SER 1 -13.362 -2.015 -3.918 134 HB3 SER 1 HB1 SER 1 -11.624 -2.046 -3.616 135 HG SER 1 HG SER 1 -12.147 0.299 -4.627 136 HA PRO 2 HA PRO 2 -8.446 -0.849 -7.484 137 HB2 PRO 2 HB2 PRO 2 -8.998 0.839 -9.634 138 HB3 PRO 2 HB1 PRO 2 -8.885 -0.930 -9.740 139 HG2 PRO 2 HG2 PRO 2 -11.315 0.794 -9.505 140 HG3 PRO 2 HG1 PRO 2 -11.041 -0.640 -10.514 141 HD2 PRO 2 HD2 PRO 2 -12.461 -0.804 -8.257 142 HD3 PRO 2 HD1 PRO 2 -11.378 -2.126 -8.738 143 H GLU 3 HN GLU 3 -11.007 1.546 -7.113 144 HA GLU 3 HA GLU 3 -9.330 3.832 -6.788 145 HB2 GLU 3 HB2 GLU 3 -12.146 3.199 -5.888 146 HB3 GLU 3 HB1 GLU 3 -11.388 4.784 -5.690 147 HG2 GLU 3 HG2 GLU 3 -11.119 5.049 -8.052 148 HG3 GLU 3 HG1 GLU 3 -11.545 3.360 -8.353 149 H GLU 4 HN GLU 4 -10.727 1.465 -4.553 150 HA GLU 4 HA GLU 4 -9.796 2.745 -2.187 151 HB2 GLU 4 HB2 GLU 4 -11.575 1.063 -2.130 152 HB3 GLU 4 HB1 GLU 4 -10.443 -0.172 -2.683 153 HG2 GLU 4 HG2 GLU 4 -9.100 0.119 -0.670 154 HG3 GLU 4 HG1 GLU 4 -10.143 1.434 -0.135 155 H ARG 5 HN ARG 5 -8.471 0.265 -4.323 156 HA ARG 5 HA ARG 5 -6.178 -0.340 -2.828 157 HB2 ARG 5 HB2 ARG 5 -6.743 -1.799 -4.586 158 HB3 ARG 5 HB1 ARG 5 -6.869 -0.492 -5.766 159 HG2 ARG 5 HG2 ARG 5 -4.186 -0.800 -4.462 160 HG3 ARG 5 HG1 ARG 5 -4.677 -2.120 -5.527 161 HD2 ARG 5 HD2 ARG 5 -5.075 -0.553 -7.370 162 HD3 ARG 5 HD1 ARG 5 -4.682 0.812 -6.331 163 HE ARG 5 HE ARG 5 -2.532 -1.092 -6.420 164 HH11 ARG 5 HH11 ARG 5 -0.672 -0.468 -7.573 165 HH12 ARG 5 HH12 ARG 5 -0.756 0.851 -8.693 166 HH21 ARG 5 HH21 ARG 5 -4.119 1.474 -8.108 167 HH22 ARG 5 HH22 ARG 5 -2.711 1.953 -8.996 168 H ALA 6 HN ALA 6 -6.743 2.116 -5.345 169 HA ALA 6 HA ALA 6 -4.112 3.037 -5.539 170 HB1 ALA 6 HB1 ALA 6 -6.104 3.621 -7.012 171 HB2 ALA 6 HB2 ALA 6 -5.011 4.950 -6.622 172 HB3 ALA 6 HB3 ALA 6 -6.549 4.797 -5.775 173 H GLN 7 HN GLN 7 -6.749 4.124 -3.422 174 HA GLN 7 HA GLN 7 -5.250 6.192 -2.160 175 HB2 GLN 7 HB2 GLN 7 -7.740 5.980 -2.086 176 HB3 GLN 7 HB1 GLN 7 -7.555 4.583 -1.026 177 HG2 GLN 7 HG2 GLN 7 -6.364 5.979 0.622 178 HG3 GLN 7 HG1 GLN 7 -6.544 7.379 -0.437 179 HE21 GLN 7 HE21 GLN 7 -8.090 8.679 0.582 180 HE22 GLN 7 HE22 GLN 7 -9.602 8.123 1.131 181 H LEU 8 HN LEU 8 -5.766 2.760 -1.389 182 HA LEU 8 HA LEU 8 -4.341 2.860 1.086 183 HB2 LEU 8 HB2 LEU 8 -5.515 0.757 -0.667 184 HB3 LEU 8 HB1 LEU 8 -4.239 0.227 0.418 185 HG LEU 8 HG LEU 8 -6.615 0.045 1.325 186 HD11 LEU 8 HD11 LEU 8 -5.015 1.893 3.087 187 HD12 LEU 8 HD12 LEU 8 -4.390 0.293 2.696 188 HD13 LEU 8 HD13 LEU 8 -5.938 0.456 3.517 189 HD21 LEU 8 HD21 LEU 8 -6.500 2.991 1.922 190 HD22 LEU 8 HD22 LEU 8 -7.891 1.917 1.814 191 HD23 LEU 8 HD23 LEU 8 -7.096 2.469 0.347 192 H CYS 9 HN CYS 9 -3.451 2.140 -2.247 193 HA CYS 9 HA CYS 9 -0.854 1.165 -1.763 194 HB2 CYS 9 HB2 CYS 9 -2.377 2.213 -4.059 195 HB3 CYS 9 HB1 CYS 9 -0.642 2.474 -4.197 196 H THR 10 HN THR 10 -2.121 4.443 -2.060 197 HA THR 10 HA THR 10 0.337 5.825 -2.132 198 HB THR 10 HB THR 10 -2.302 6.644 -0.943 199 HG1 THR 10 HG1 THR 10 -2.898 6.874 -2.923 200 HG21 THR 10 HG21 THR 10 0.135 8.215 -1.760 201 HG22 THR 10 HG22 THR 10 -0.618 8.151 -0.166 202 HG23 THR 10 HG23 THR 10 -1.447 8.950 -1.503 203 H ALA 11 HN ALA 11 -1.706 4.845 0.623 204 HA ALA 11 HA ALA 11 -0.077 6.004 2.609 205 HB1 ALA 11 HB1 ALA 11 -2.268 5.299 3.226 206 HB2 ALA 11 HB2 ALA 11 -1.156 4.239 4.093 207 HB3 ALA 11 HB3 ALA 11 -1.977 3.663 2.642 208 H ALA 12 HN ALA 12 -0.100 2.729 1.190 209 HA ALA 12 HA ALA 12 2.066 1.760 2.773 210 HB1 ALA 12 HB1 ALA 12 0.263 0.697 0.856 211 HB2 ALA 12 HB2 ALA 12 1.433 -0.201 1.817 212 HB3 ALA 12 HB3 ALA 12 1.876 0.386 0.215 213 H GLU 13 HN GLU 13 1.845 3.180 -0.457 214 HA GLU 13 HA GLU 13 4.557 2.852 -1.174 215 HB2 GLU 13 HB2 GLU 13 2.775 3.359 -2.799 216 HB3 GLU 13 HB1 GLU 13 2.568 4.967 -2.082 217 HG2 GLU 13 HG2 GLU 13 4.901 5.523 -2.659 218 HG3 GLU 13 HG1 GLU 13 5.146 3.904 -3.308 219 H LYS 14 HN LYS 14 2.807 5.533 0.341 220 HA LYS 14 HA LYS 14 5.020 7.281 0.516 221 HB2 LYS 14 HB2 LYS 14 2.719 8.060 0.733 222 HB3 LYS 14 HB1 LYS 14 2.517 7.124 2.212 223 HG2 LYS 14 HG2 LYS 14 4.315 8.449 3.288 224 HG3 LYS 14 HG1 LYS 14 4.532 9.362 1.792 225 HD2 LYS 14 HD2 LYS 14 2.202 10.174 1.962 226 HD3 LYS 14 HD1 LYS 14 2.004 9.272 3.466 227 HE2 LYS 14 HE2 LYS 14 3.820 10.575 4.500 228 HE3 LYS 14 HE1 LYS 14 4.041 11.470 2.997 229 HZ1 LYS 14 HZ1 LYS 14 2.466 12.851 3.664 230 HZ2 LYS 14 HZ2 LYS 14 2.189 11.932 5.066 231 HZ3 LYS 14 HZ3 LYS 14 1.341 11.584 3.635 232 H ALA 15 HN ALA 15 3.664 4.907 2.777 233 HA ALA 15 HA ALA 15 5.431 5.418 4.911 234 HB1 ALA 15 HB1 ALA 15 3.300 4.100 5.052 235 HB2 ALA 15 HB2 ALA 15 4.681 3.315 5.818 236 HB3 ALA 15 HB3 ALA 15 4.127 2.777 4.233 237 H ASP 16 HN ASP 16 5.646 3.294 2.120 238 HA ASP 16 HA ASP 16 7.934 1.848 2.872 239 HB2 ASP 16 HB2 ASP 16 6.500 1.223 0.972 240 HB3 ASP 16 HB1 ASP 16 7.040 2.656 0.095 241 H GLU 17 HN GLU 17 7.597 4.922 1.115 242 HA GLU 17 HA GLU 17 10.335 5.293 0.566 243 HB2 GLU 17 HB2 GLU 17 8.528 6.552 -0.556 244 HB3 GLU 17 HB1 GLU 17 8.169 7.372 0.966 245 HG2 GLU 17 HG2 GLU 17 10.425 8.313 1.015 246 HG3 GLU 17 HG1 GLU 17 10.838 7.463 -0.472 247 H LEU 18 HN LEU 18 8.292 6.234 3.306 248 HA LEU 18 HA LEU 18 10.185 7.834 4.637 249 HB2 LEU 18 HB2 LEU 18 7.866 6.222 5.675 250 HB3 LEU 18 HB1 LEU 18 8.814 7.315 6.681 251 HG LEU 18 HG LEU 18 7.396 8.136 4.128 252 HD11 LEU 18 HD11 LEU 18 6.590 8.274 7.029 253 HD12 LEU 18 HD12 LEU 18 5.695 7.582 5.679 254 HD13 LEU 18 HD13 LEU 18 5.881 9.328 5.809 255 HD21 LEU 18 HD21 LEU 18 7.733 10.442 5.446 256 HD22 LEU 18 HD22 LEU 18 8.999 9.796 4.414 257 HD23 LEU 18 HD23 LEU 18 9.091 9.569 6.159 258 H GLY 19 HN GLY 19 9.529 4.365 4.784 259 HA2 GLY 19 HA2 GLY 19 11.527 2.922 5.060 260 HA3 GLY 19 HA1 GLY 19 12.034 4.001 6.355 261 HB11 B74 100 HB11 0AA 100 1.596 -4.937 -1.864 262 HB12 B74 100 HB12 0AA 100 0.123 -3.976 -1.724 263 HG B74 100 HG 0AA 100 0.229 -1.530 -2.434 264 HE1 B74 100 HE1 0AA 100 2.909 -4.597 -3.779 265 HE2 B74 100 HE2 0AA 100 2.186 -1.138 -6.240 266 HZ B74 100 HZ 0AA 100 3.256 -3.358 -5.905 267 HB21 B74 100 HB21 0AA 100 0.736 0.558 -5.510 268 HB22 B74 100 HB22 0AA 100 1.057 0.930 -3.815 Start of MODEL 16 1 H1 SER 1 HN SER 1 8.580 2.233 5.705 2 HA SER 1 HA SER 1 8.724 1.313 8.516 3 HB2 SER 1 HB2 SER 1 6.277 1.717 8.710 4 HB3 SER 1 HB1 SER 1 7.225 3.194 8.588 5 HG SER 1 HG SER 1 6.712 3.239 6.364 6 HA PRO 2 HA PRO 2 8.127 -2.118 5.418 7 HB2 PRO 2 HB2 PRO 2 9.347 -3.534 7.768 8 HB3 PRO 2 HB1 PRO 2 9.727 -3.681 6.038 9 HG2 PRO 2 HG2 PRO 2 11.338 -2.349 7.674 10 HG3 PRO 2 HG1 PRO 2 11.032 -1.766 6.026 11 HD2 PRO 2 HD2 PRO 2 9.939 -0.741 8.627 12 HD3 PRO 2 HD1 PRO 2 10.402 0.160 7.164 13 H GLU 3 HN GLU 3 7.504 -2.076 8.927 14 HA GLU 3 HA GLU 3 5.644 -4.212 8.999 15 HB2 GLU 3 HB2 GLU 3 6.025 -1.785 10.771 16 HB3 GLU 3 HB1 GLU 3 4.897 -3.092 11.141 17 HG2 GLU 3 HG2 GLU 3 6.650 -4.699 11.277 18 HG3 GLU 3 HG1 GLU 3 7.820 -3.584 10.557 19 H GLU 4 HN GLU 4 5.212 -0.710 8.585 20 HA GLU 4 HA GLU 4 2.361 -0.818 8.431 21 HB2 GLU 4 HB2 GLU 4 4.376 1.224 7.501 22 HB3 GLU 4 HB1 GLU 4 2.637 1.446 7.343 23 HG2 GLU 4 HG2 GLU 4 2.331 1.255 9.735 24 HG3 GLU 4 HG1 GLU 4 4.035 0.860 9.965 25 H ARG 5 HN ARG 5 4.984 -1.034 6.074 26 HA ARG 5 HA ARG 5 3.431 -0.871 3.746 27 HB2 ARG 5 HB2 ARG 5 5.789 -0.732 3.531 28 HB3 ARG 5 HB1 ARG 5 6.037 -2.249 4.390 29 HG2 ARG 5 HG2 ARG 5 4.328 -2.521 1.960 30 HG3 ARG 5 HG1 ARG 5 5.980 -2.011 1.625 31 HD2 ARG 5 HD2 ARG 5 6.870 -3.900 2.913 32 HD3 ARG 5 HD1 ARG 5 5.237 -4.414 3.320 33 HE ARG 5 HE ARG 5 5.431 -4.237 0.510 34 HH11 ARG 5 HH11 ARG 5 5.731 -6.133 -0.695 35 HH12 ARG 5 HH12 ARG 5 6.370 -7.547 0.074 36 HH21 ARG 5 HH21 ARG 5 6.663 -6.043 3.185 37 HH22 ARG 5 HH22 ARG 5 6.899 -7.498 2.273 38 H ALA 6 HN ALA 6 4.404 -3.711 5.678 39 HA ALA 6 HA ALA 6 3.232 -5.654 4.030 40 HB1 ALA 6 HB1 ALA 6 3.670 -5.633 7.025 41 HB2 ALA 6 HB2 ALA 6 4.779 -6.258 5.804 42 HB3 ALA 6 HB3 ALA 6 3.237 -7.066 6.093 43 H GLN 7 HN GLN 7 1.924 -3.882 6.819 44 HA GLN 7 HA GLN 7 -0.651 -5.155 6.693 45 HB2 GLN 7 HB2 GLN 7 0.243 -4.086 8.745 46 HB3 GLN 7 HB1 GLN 7 0.114 -2.513 7.958 47 HG2 GLN 7 HG2 GLN 7 -2.289 -2.750 7.742 48 HG3 GLN 7 HG1 GLN 7 -2.220 -4.403 8.355 49 HE21 GLN 7 HE21 GLN 7 -3.837 -2.520 9.697 50 HE22 GLN 7 HE22 GLN 7 -3.133 -2.154 11.202 51 H LEU 8 HN LEU 8 0.617 -2.050 5.525 52 HA LEU 8 HA LEU 8 -1.822 -1.062 4.515 53 HB2 LEU 8 HB2 LEU 8 1.042 -0.429 3.858 54 HB3 LEU 8 HB1 LEU 8 -0.319 0.424 3.131 55 HG LEU 8 HG LEU 8 0.049 0.157 6.134 56 HD11 LEU 8 HD11 LEU 8 1.946 1.381 5.099 57 HD12 LEU 8 HD12 LEU 8 0.936 2.433 6.092 58 HD13 LEU 8 HD13 LEU 8 0.792 2.475 4.337 59 HD21 LEU 8 HD21 LEU 8 -1.842 1.652 4.327 60 HD22 LEU 8 HD22 LEU 8 -1.424 2.333 5.899 61 HD23 LEU 8 HD23 LEU 8 -2.180 0.751 5.804 62 H CYS 9 HN CYS 9 0.775 -2.920 3.030 63 HA CYS 9 HA CYS 9 -0.228 -2.859 0.399 64 HB2 CYS 9 HB2 CYS 9 2.099 -3.586 1.202 65 HB3 CYS 9 HB1 CYS 9 1.366 -5.150 1.541 66 H THR 10 HN THR 10 -0.841 -4.999 3.142 67 HA THR 10 HA THR 10 -2.324 -6.993 1.788 68 HB THR 10 HB THR 10 -2.606 -5.978 4.613 69 HG1 THR 10 HG1 THR 10 -0.544 -6.953 3.681 70 HG21 THR 10 HG21 THR 10 -3.520 -8.284 5.011 71 HG22 THR 10 HG22 THR 10 -3.561 -8.502 3.261 72 HG23 THR 10 HG23 THR 10 -4.556 -7.259 4.018 73 H ALA 11 HN ALA 11 -3.326 -3.936 3.311 74 HA ALA 11 HA ALA 11 -6.099 -4.241 2.897 75 HB1 ALA 11 HB1 ALA 11 -5.041 -2.501 4.345 76 HB2 ALA 11 HB2 ALA 11 -6.231 -1.836 3.224 77 HB3 ALA 11 HB3 ALA 11 -4.508 -1.664 2.887 78 H ALA 12 HN ALA 12 -3.567 -2.767 0.870 79 HA ALA 12 HA ALA 12 -5.326 -1.996 -1.241 80 HB1 ALA 12 HB1 ALA 12 -2.400 -2.626 -1.601 81 HB2 ALA 12 HB2 ALA 12 -2.926 -1.169 -0.763 82 HB3 ALA 12 HB3 ALA 12 -3.381 -1.428 -2.446 83 H GLU 13 HN GLU 13 -3.279 -4.839 -0.658 84 HA GLU 13 HA GLU 13 -3.765 -6.105 -3.142 85 HB2 GLU 13 HB2 GLU 13 -1.901 -6.728 -1.650 86 HB3 GLU 13 HB1 GLU 13 -3.055 -7.339 -0.452 87 HG2 GLU 13 HG2 GLU 13 -2.211 -9.210 -1.793 88 HG3 GLU 13 HG1 GLU 13 -3.905 -8.955 -2.192 89 H LYS 14 HN LYS 14 -5.310 -6.409 0.036 90 HA LYS 14 HA LYS 14 -7.170 -8.410 -0.686 91 HB2 LYS 14 HB2 LYS 14 -6.648 -7.913 1.641 92 HB3 LYS 14 HB1 LYS 14 -7.324 -6.296 1.457 93 HG2 LYS 14 HG2 LYS 14 -9.542 -7.209 1.038 94 HG3 LYS 14 HG1 LYS 14 -8.898 -8.851 0.967 95 HD2 LYS 14 HD2 LYS 14 -9.878 -8.596 3.141 96 HD3 LYS 14 HD1 LYS 14 -8.131 -8.526 3.368 97 HE2 LYS 14 HE2 LYS 14 -8.173 -6.121 3.538 98 HE3 LYS 14 HE1 LYS 14 -9.868 -6.064 3.058 99 HZ1 LYS 14 HZ1 LYS 14 -10.462 -7.207 5.062 100 HZ2 LYS 14 HZ2 LYS 14 -9.527 -5.846 5.460 101 HZ3 LYS 14 HZ3 LYS 14 -8.834 -7.396 5.496 102 H ALA 15 HN ALA 15 -7.313 -4.877 -0.709 103 HA ALA 15 HA ALA 15 -10.021 -4.615 -1.414 104 HB1 ALA 15 HB1 ALA 15 -7.619 -2.840 -1.870 105 HB2 ALA 15 HB2 ALA 15 -8.881 -2.663 -0.652 106 HB3 ALA 15 HB3 ALA 15 -9.249 -2.367 -2.351 107 H ASP 16 HN ASP 16 -7.116 -5.061 -3.356 108 HA ASP 16 HA ASP 16 -8.235 -4.592 -5.895 109 HB2 ASP 16 HB2 ASP 16 -5.950 -6.362 -4.998 110 HB3 ASP 16 HB1 ASP 16 -6.362 -6.106 -6.694 111 H GLU 17 HN GLU 17 -7.979 -7.593 -3.956 112 HA GLU 17 HA GLU 17 -9.132 -9.288 -5.909 113 HB2 GLU 17 HB2 GLU 17 -7.825 -10.071 -3.939 114 HB3 GLU 17 HB1 GLU 17 -9.160 -9.578 -2.896 115 HG2 GLU 17 HG2 GLU 17 -9.391 -11.917 -3.326 116 HG3 GLU 17 HG1 GLU 17 -10.663 -11.106 -4.231 117 H LEU 18 HN LEU 18 -10.489 -7.399 -3.231 118 HA LEU 18 HA LEU 18 -13.129 -8.364 -3.408 119 HB2 LEU 18 HB2 LEU 18 -12.023 -5.742 -2.417 120 HB3 LEU 18 HB1 LEU 18 -13.719 -6.200 -2.262 121 HG LEU 18 HG LEU 18 -11.411 -7.870 -1.218 122 HD11 LEU 18 HD11 LEU 18 -11.507 -5.751 -0.014 123 HD12 LEU 18 HD12 LEU 18 -12.115 -7.047 1.015 124 HD13 LEU 18 HD13 LEU 18 -13.242 -5.946 0.227 125 HD21 LEU 18 HD21 LEU 18 -13.511 -8.700 0.215 126 HD22 LEU 18 HD22 LEU 18 -13.178 -9.372 -1.373 127 HD23 LEU 18 HD23 LEU 18 -14.409 -8.125 -1.191 128 H GLY 19 HN GLY 19 -11.513 -5.647 -4.975 129 HA2 GLY 19 HA2 GLY 19 -12.080 -5.053 -7.250 130 HA3 GLY 19 HA1 GLY 19 -13.747 -5.515 -6.920 131 H1 SER 1 HN SER 1 -11.242 -3.194 -5.853 132 HA SER 1 HA SER 1 -13.240 -1.057 -5.893 133 HB2 SER 1 HB2 SER 1 -12.535 -0.297 -3.629 134 HB3 SER 1 HB1 SER 1 -13.415 -1.822 -3.615 135 HG SER 1 HG SER 1 -11.386 -2.885 -3.531 136 HA PRO 2 HA PRO 2 -9.096 -0.042 -7.772 137 HB2 PRO 2 HB2 PRO 2 -10.972 1.838 -9.173 138 HB3 PRO 2 HB1 PRO 2 -9.652 0.853 -9.842 139 HG2 PRO 2 HG2 PRO 2 -12.183 0.137 -10.185 140 HG3 PRO 2 HG1 PRO 2 -10.932 -1.081 -9.869 141 HD2 PRO 2 HD2 PRO 2 -13.019 0.012 -8.010 142 HD3 PRO 2 HD1 PRO 2 -12.359 -1.636 -8.122 143 H GLU 3 HN GLU 3 -11.709 2.132 -6.697 144 HA GLU 3 HA GLU 3 -10.140 4.457 -6.324 145 HB2 GLU 3 HB2 GLU 3 -12.698 3.505 -5.011 146 HB3 GLU 3 HB1 GLU 3 -12.008 5.109 -4.746 147 HG2 GLU 3 HG2 GLU 3 -12.223 5.685 -7.054 148 HG3 GLU 3 HG1 GLU 3 -12.595 4.013 -7.501 149 H GLU 4 HN GLU 4 -11.018 1.832 -4.089 150 HA GLU 4 HA GLU 4 -9.621 2.920 -1.849 151 HB2 GLU 4 HB2 GLU 4 -10.534 0.124 -2.525 152 HB3 GLU 4 HB1 GLU 4 -9.746 0.537 -1.003 153 HG2 GLU 4 HG2 GLU 4 -11.485 2.125 -0.460 154 HG3 GLU 4 HG1 GLU 4 -12.242 1.905 -2.039 155 H ARG 5 HN ARG 5 -8.744 0.740 -4.489 156 HA ARG 5 HA ARG 5 -6.254 -0.087 -3.514 157 HB2 ARG 5 HB2 ARG 5 -7.147 -1.207 -5.405 158 HB3 ARG 5 HB1 ARG 5 -7.341 0.296 -6.300 159 HG2 ARG 5 HG2 ARG 5 -4.537 -0.215 -5.436 160 HG3 ARG 5 HG1 ARG 5 -5.172 -1.416 -6.565 161 HD2 ARG 5 HD2 ARG 5 -5.842 0.359 -8.130 162 HD3 ARG 5 HD1 ARG 5 -5.266 1.588 -7.009 163 HE ARG 5 HE ARG 5 -3.141 -0.197 -7.521 164 HH11 ARG 5 HH11 ARG 5 -1.535 0.396 -9.007 165 HH12 ARG 5 HH12 ARG 5 -1.867 1.621 -10.187 166 HH21 ARG 5 HH21 ARG 5 -5.116 2.158 -9.100 167 HH22 ARG 5 HH22 ARG 5 -3.896 2.619 -10.240 168 H ALA 6 HN ALA 6 -7.107 2.703 -5.570 169 HA ALA 6 HA ALA 6 -4.501 3.666 -5.939 170 HB1 ALA 6 HB1 ALA 6 -7.131 5.155 -5.814 171 HB2 ALA 6 HB2 ALA 6 -6.358 4.504 -7.258 172 HB3 ALA 6 HB3 ALA 6 -5.621 5.853 -6.394 173 H GLN 7 HN GLN 7 -6.916 4.443 -3.455 174 HA GLN 7 HA GLN 7 -5.216 6.295 -2.064 175 HB2 GLN 7 HB2 GLN 7 -7.689 6.319 -1.881 176 HB3 GLN 7 HB1 GLN 7 -7.623 4.770 -1.039 177 HG2 GLN 7 HG2 GLN 7 -6.337 5.739 0.771 178 HG3 GLN 7 HG1 GLN 7 -6.196 7.271 -0.094 179 HE21 GLN 7 HE21 GLN 7 -7.356 7.270 2.476 180 HE22 GLN 7 HE22 GLN 7 -9.024 7.579 2.337 181 H LEU 8 HN LEU 8 -6.001 2.859 -1.631 182 HA LEU 8 HA LEU 8 -4.554 2.522 0.779 183 HB2 LEU 8 HB2 LEU 8 -5.485 0.585 -1.322 184 HB3 LEU 8 HB1 LEU 8 -4.651 0.077 0.144 185 HG LEU 8 HG LEU 8 -7.150 1.798 0.180 186 HD11 LEU 8 HD11 LEU 8 -7.605 -0.408 -0.855 187 HD12 LEU 8 HD12 LEU 8 -8.372 -0.255 0.724 188 HD13 LEU 8 HD13 LEU 8 -6.892 -1.194 0.552 189 HD21 LEU 8 HD21 LEU 8 -5.446 0.448 2.262 190 HD22 LEU 8 HD22 LEU 8 -7.176 0.639 2.552 191 HD23 LEU 8 HD23 LEU 8 -6.173 2.053 2.275 192 H CYS 9 HN CYS 9 -3.704 2.060 -2.604 193 HA CYS 9 HA CYS 9 -1.161 0.923 -2.185 194 HB2 CYS 9 HB2 CYS 9 -2.510 1.068 -4.370 195 HB3 CYS 9 HB1 CYS 9 -1.848 2.692 -4.528 196 H THR 10 HN THR 10 -2.267 4.267 -2.399 197 HA THR 10 HA THR 10 0.252 5.541 -2.498 198 HB THR 10 HB THR 10 -2.316 6.490 -1.236 199 HG1 THR 10 HG1 THR 10 -2.093 5.876 -3.607 200 HG21 THR 10 HG21 THR 10 -1.328 8.753 -1.745 201 HG22 THR 10 HG22 THR 10 0.195 7.930 -2.086 202 HG23 THR 10 HG23 THR 10 -0.504 7.858 -0.468 203 H ALA 11 HN ALA 11 -1.763 4.542 0.261 204 HA ALA 11 HA ALA 11 -0.118 5.605 2.289 205 HB1 ALA 11 HB1 ALA 11 -2.414 4.761 2.671 206 HB2 ALA 11 HB2 ALA 11 -1.254 4.014 3.771 207 HB3 ALA 11 HB3 ALA 11 -1.847 3.118 2.372 208 H ALA 12 HN ALA 12 -0.135 2.405 0.719 209 HA ALA 12 HA ALA 12 2.034 1.349 2.241 210 HB1 ALA 12 HB1 ALA 12 1.254 0.495 -0.547 211 HB2 ALA 12 HB2 ALA 12 0.319 0.039 0.877 212 HB3 ALA 12 HB3 ALA 12 1.999 -0.478 0.720 213 H GLU 13 HN GLU 13 1.795 2.974 -0.909 214 HA GLU 13 HA GLU 13 4.529 2.707 -1.610 215 HB2 GLU 13 HB2 GLU 13 2.775 3.266 -3.247 216 HB3 GLU 13 HB1 GLU 13 2.511 4.825 -2.446 217 HG2 GLU 13 HG2 GLU 13 3.983 5.179 -4.356 218 HG3 GLU 13 HG1 GLU 13 4.949 5.369 -2.900 219 H LYS 14 HN LYS 14 2.715 5.293 -0.007 220 HA LYS 14 HA LYS 14 4.879 7.084 0.294 221 HB2 LYS 14 HB2 LYS 14 2.566 7.813 0.513 222 HB3 LYS 14 HB1 LYS 14 2.364 6.782 1.927 223 HG2 LYS 14 HG2 LYS 14 4.007 8.076 3.176 224 HG3 LYS 14 HG1 LYS 14 4.436 8.997 1.735 225 HD2 LYS 14 HD2 LYS 14 2.979 10.396 3.024 226 HD3 LYS 14 HD1 LYS 14 2.024 9.794 1.670 227 HE2 LYS 14 HE2 LYS 14 0.967 8.129 3.064 228 HE3 LYS 14 HE1 LYS 14 2.052 8.490 4.407 229 HZ1 LYS 14 HZ1 LYS 14 1.110 10.685 4.545 230 HZ2 LYS 14 HZ2 LYS 14 -0.127 9.525 4.648 231 HZ3 LYS 14 HZ3 LYS 14 0.116 10.386 3.204 232 H ALA 15 HN ALA 15 3.569 4.533 2.362 233 HA ALA 15 HA ALA 15 5.199 4.997 4.607 234 HB1 ALA 15 HB1 ALA 15 3.815 2.525 3.563 235 HB2 ALA 15 HB2 ALA 15 3.322 3.566 4.899 236 HB3 ALA 15 HB3 ALA 15 4.732 2.525 5.067 237 H ASP 16 HN ASP 16 5.708 3.137 1.666 238 HA ASP 16 HA ASP 16 8.061 1.791 2.427 239 HB2 ASP 16 HB2 ASP 16 7.046 2.709 -0.271 240 HB3 ASP 16 HB1 ASP 16 8.508 1.741 -0.074 241 H GLU 17 HN GLU 17 7.558 4.981 0.877 242 HA GLU 17 HA GLU 17 10.309 5.577 0.563 243 HB2 GLU 17 HB2 GLU 17 8.463 6.748 -0.625 244 HB3 GLU 17 HB1 GLU 17 7.980 7.482 0.907 245 HG2 GLU 17 HG2 GLU 17 9.354 9.050 -0.263 246 HG3 GLU 17 HG1 GLU 17 10.306 8.448 1.085 247 H LEU 18 HN LEU 18 7.968 6.221 3.147 248 HA LEU 18 HA LEU 18 9.620 7.854 4.742 249 HB2 LEU 18 HB2 LEU 18 7.311 6.051 5.454 250 HB3 LEU 18 HB1 LEU 18 8.087 7.139 6.605 251 HG LEU 18 HG LEU 18 6.913 8.040 3.958 252 HD11 LEU 18 HD11 LEU 18 5.132 7.191 5.385 253 HD12 LEU 18 HD12 LEU 18 5.063 8.952 5.345 254 HD13 LEU 18 HD13 LEU 18 5.745 8.129 6.746 255 HD21 LEU 18 HD21 LEU 18 6.949 10.265 5.429 256 HD22 LEU 18 HD22 LEU 18 8.383 9.743 4.559 257 HD23 LEU 18 HD23 LEU 18 8.238 9.418 6.285 258 H GLY 19 HN GLY 19 9.140 4.359 4.659 259 HA2 GLY 19 HA2 GLY 19 10.992 2.872 5.074 260 HA3 GLY 19 HA1 GLY 19 11.637 4.039 6.223 261 HB11 B74 100 HB11 0AA 100 1.882 -2.341 -0.734 262 HB12 B74 100 HB12 0AA 100 3.309 -3.236 -1.268 263 HG B74 100 HG 0AA 100 0.196 -1.613 -2.261 264 HE1 B74 100 HE1 0AA 100 3.603 -3.869 -3.602 265 HE2 B74 100 HE2 0AA 100 1.256 -1.613 -6.426 266 HZ B74 100 HZ 0AA 100 3.214 -3.065 -5.925 267 HB21 B74 100 HB21 0AA 100 -1.386 -0.860 -3.919 268 HB22 B74 100 HB22 0AA 100 -1.066 -1.019 -5.650 Start of MODEL 17 1 H1 SER 1 HN SER 1 8.768 2.820 5.511 2 HA SER 1 HA SER 1 8.955 1.019 7.828 3 HB2 SER 1 HB2 SER 1 6.590 1.339 8.358 4 HB3 SER 1 HB1 SER 1 7.462 2.861 8.509 5 HG SER 1 HG SER 1 5.474 3.021 7.317 6 HA PRO 2 HA PRO 2 8.151 -0.994 3.650 7 HB2 PRO 2 HB2 PRO 2 9.850 -3.002 5.116 8 HB3 PRO 2 HB1 PRO 2 9.917 -2.499 3.411 9 HG2 PRO 2 HG2 PRO 2 11.726 -1.625 5.123 10 HG3 PRO 2 HG1 PRO 2 11.045 -0.525 3.907 11 HD2 PRO 2 HD2 PRO 2 10.428 -0.702 6.847 12 HD3 PRO 2 HD1 PRO 2 10.558 0.737 5.808 13 H GLU 3 HN GLU 3 8.157 -2.334 6.945 14 HA GLU 3 HA GLU 3 6.398 -4.511 6.449 15 HB2 GLU 3 HB2 GLU 3 7.092 -2.970 8.954 16 HB3 GLU 3 HB1 GLU 3 6.064 -4.408 8.948 17 HG2 GLU 3 HG2 GLU 3 7.825 -5.771 8.068 18 HG3 GLU 3 HG1 GLU 3 8.829 -4.358 7.728 19 H GLU 4 HN GLU 4 5.873 -1.162 7.469 20 HA GLU 4 HA GLU 4 3.089 -1.448 7.949 21 HB2 GLU 4 HB2 GLU 4 4.407 0.460 8.786 22 HB3 GLU 4 HB1 GLU 4 4.641 1.011 7.127 23 HG2 GLU 4 HG2 GLU 4 2.254 1.309 6.839 24 HG3 GLU 4 HG1 GLU 4 1.942 0.636 8.435 25 H ARG 5 HN ARG 5 5.004 -0.581 5.112 26 HA ARG 5 HA ARG 5 2.892 0.048 3.364 27 HB2 ARG 5 HB2 ARG 5 5.055 0.680 2.697 28 HB3 ARG 5 HB1 ARG 5 5.727 -0.924 2.989 29 HG2 ARG 5 HG2 ARG 5 3.535 -0.807 0.953 30 HG3 ARG 5 HG1 ARG 5 5.018 0.008 0.504 31 HD2 ARG 5 HD2 ARG 5 6.324 -2.028 0.936 32 HD3 ARG 5 HD1 ARG 5 4.869 -2.868 1.458 33 HE ARG 5 HE ARG 5 4.263 -3.122 -0.778 34 HH11 ARG 5 HH11 ARG 5 4.641 -2.912 -3.018 35 HH12 ARG 5 HH12 ARG 5 5.848 -1.806 -3.584 36 HH21 ARG 5 HH21 ARG 5 6.728 -0.732 -0.403 37 HH22 ARG 5 HH22 ARG 5 7.031 -0.569 -2.100 38 H ALA 6 HN ALA 6 4.538 -3.040 4.038 39 HA ALA 6 HA ALA 6 3.196 -4.559 2.106 40 HB1 ALA 6 HB1 ALA 6 5.182 -5.321 3.385 41 HB2 ALA 6 HB2 ALA 6 3.869 -6.499 3.407 42 HB3 ALA 6 HB3 ALA 6 4.167 -5.483 4.818 43 H GLN 7 HN GLN 7 2.347 -3.885 5.498 44 HA GLN 7 HA GLN 7 -0.005 -5.495 5.518 45 HB2 GLN 7 HB2 GLN 7 1.162 -4.643 7.551 46 HB3 GLN 7 HB1 GLN 7 0.608 -3.018 7.152 47 HG2 GLN 7 HG2 GLN 7 -1.740 -3.793 7.268 48 HG3 GLN 7 HG1 GLN 7 -1.172 -5.409 7.696 49 HE21 GLN 7 HE21 GLN 7 -1.218 -5.774 9.906 50 HE22 GLN 7 HE22 GLN 7 -1.004 -4.580 11.101 51 H LEU 8 HN LEU 8 0.544 -2.041 4.832 52 HA LEU 8 HA LEU 8 -2.177 -1.375 4.472 53 HB2 LEU 8 HB2 LEU 8 0.348 -0.111 3.462 54 HB3 LEU 8 HB1 LEU 8 -1.248 0.576 3.169 55 HG LEU 8 HG LEU 8 -0.168 -0.096 5.922 56 HD11 LEU 8 HD11 LEU 8 -0.292 2.547 4.460 57 HD12 LEU 8 HD12 LEU 8 1.171 1.634 4.815 58 HD13 LEU 8 HD13 LEU 8 0.225 2.324 6.131 59 HD21 LEU 8 HD21 LEU 8 -2.470 0.062 6.245 60 HD22 LEU 8 HD22 LEU 8 -2.709 1.134 4.867 61 HD23 LEU 8 HD23 LEU 8 -2.053 1.765 6.375 62 H CYS 9 HN CYS 9 0.302 -2.521 2.242 63 HA CYS 9 HA CYS 9 -1.173 -2.198 -0.118 64 HB2 CYS 9 HB2 CYS 9 1.057 -2.630 -0.545 65 HB3 CYS 9 HB1 CYS 9 1.172 -3.855 0.707 66 H THR 10 HN THR 10 -1.112 -4.767 2.280 67 HA THR 10 HA THR 10 -2.589 -6.722 0.869 68 HB THR 10 HB THR 10 -2.587 -6.094 3.817 69 HG1 THR 10 HG1 THR 10 -0.645 -6.877 2.304 70 HG21 THR 10 HG21 THR 10 -4.424 -7.543 3.387 71 HG22 THR 10 HG22 THR 10 -3.115 -8.563 3.986 72 HG23 THR 10 HG23 THR 10 -3.472 -8.511 2.260 73 H ALA 11 HN ALA 11 -3.653 -4.046 2.960 74 HA ALA 11 HA ALA 11 -6.413 -4.632 2.733 75 HB1 ALA 11 HB1 ALA 11 -5.633 -3.052 4.396 76 HB2 ALA 11 HB2 ALA 11 -6.741 -2.225 3.302 77 HB3 ALA 11 HB3 ALA 11 -5.001 -1.987 3.140 78 H ALA 12 HN ALA 12 -4.238 -2.601 0.775 79 HA ALA 12 HA ALA 12 -6.222 -1.672 -1.030 80 HB1 ALA 12 HB1 ALA 12 -4.464 -0.763 -2.267 81 HB2 ALA 12 HB2 ALA 12 -3.360 -2.063 -1.839 82 HB3 ALA 12 HB3 ALA 12 -3.780 -0.842 -0.645 83 H GLU 13 HN GLU 13 -4.036 -4.444 -1.092 84 HA GLU 13 HA GLU 13 -4.669 -5.354 -3.689 85 HB2 GLU 13 HB2 GLU 13 -2.681 -6.096 -2.448 86 HB3 GLU 13 HB1 GLU 13 -3.710 -6.915 -1.262 87 HG2 GLU 13 HG2 GLU 13 -4.597 -8.377 -3.033 88 HG3 GLU 13 HG1 GLU 13 -3.648 -7.519 -4.245 89 H LYS 14 HN LYS 14 -5.951 -6.133 -0.501 90 HA LYS 14 HA LYS 14 -7.815 -8.083 -1.356 91 HB2 LYS 14 HB2 LYS 14 -7.127 -7.930 0.962 92 HB3 LYS 14 HB1 LYS 14 -7.766 -6.295 1.095 93 HG2 LYS 14 HG2 LYS 14 -10.045 -7.131 0.673 94 HG3 LYS 14 HG1 LYS 14 -9.422 -8.760 0.417 95 HD2 LYS 14 HD2 LYS 14 -8.907 -7.335 3.027 96 HD3 LYS 14 HD1 LYS 14 -10.456 -8.127 2.743 97 HE2 LYS 14 HE2 LYS 14 -7.740 -9.474 2.558 98 HE3 LYS 14 HE1 LYS 14 -8.889 -9.650 3.882 99 HZ1 LYS 14 HZ1 LYS 14 -10.510 -10.321 2.017 100 HZ2 LYS 14 HZ2 LYS 14 -9.365 -11.455 2.556 101 HZ3 LYS 14 HZ3 LYS 14 -9.108 -10.608 1.106 102 H ALA 15 HN ALA 15 -8.012 -4.569 -0.945 103 HA ALA 15 HA ALA 15 -10.770 -4.285 -1.390 104 HB1 ALA 15 HB1 ALA 15 -9.164 -2.514 -0.565 105 HB2 ALA 15 HB2 ALA 15 -10.306 -1.971 -1.795 106 HB3 ALA 15 HB3 ALA 15 -8.636 -2.327 -2.237 107 H ASP 16 HN ASP 16 -8.049 -4.451 -3.624 108 HA ASP 16 HA ASP 16 -9.473 -3.845 -5.990 109 HB2 ASP 16 HB2 ASP 16 -7.019 -3.863 -5.864 110 HB3 ASP 16 HB1 ASP 16 -7.039 -5.612 -5.654 111 H GLU 17 HN GLU 17 -8.824 -6.880 -4.304 112 HA GLU 17 HA GLU 17 -9.938 -8.627 -6.216 113 HB2 GLU 17 HB2 GLU 17 -9.630 -8.859 -3.216 114 HB3 GLU 17 HB1 GLU 17 -10.178 -10.183 -4.240 115 HG2 GLU 17 HG2 GLU 17 -7.572 -8.703 -4.670 116 HG3 GLU 17 HG1 GLU 17 -7.702 -10.206 -3.756 117 H LEU 18 HN LEU 18 -11.366 -6.857 -3.502 118 HA LEU 18 HA LEU 18 -13.922 -8.044 -3.602 119 HB2 LEU 18 HB2 LEU 18 -13.009 -5.338 -2.656 120 HB3 LEU 18 HB1 LEU 18 -14.663 -5.915 -2.472 121 HG LEU 18 HG LEU 18 -12.220 -7.387 -1.439 122 HD11 LEU 18 HD11 LEU 18 -12.312 -5.444 -0.129 123 HD12 LEU 18 HD12 LEU 18 -13.245 -6.600 0.811 124 HD13 LEU 18 HD13 LEU 18 -14.070 -5.384 -0.161 125 HD21 LEU 18 HD21 LEU 18 -14.261 -8.340 0.034 126 HD22 LEU 18 HD22 LEU 18 -13.833 -9.044 -1.518 127 HD23 LEU 18 HD23 LEU 18 -15.178 -7.911 -1.410 128 H GLY 19 HN GLY 19 -12.558 -5.230 -5.271 129 HA2 GLY 19 HA2 GLY 19 -13.397 -5.034 -7.640 130 HA3 GLY 19 HA1 GLY 19 -15.013 -5.080 -6.945 131 H1 SER 1 HN SER 1 -11.979 -3.280 -6.237 132 HA SER 1 HA SER 1 -13.328 -0.757 -6.763 133 HB2 SER 1 HB2 SER 1 -12.847 0.152 -4.542 134 HB3 SER 1 HB1 SER 1 -13.908 -1.247 -4.412 135 HG SER 1 HG SER 1 -12.080 -1.235 -2.942 136 HA PRO 2 HA PRO 2 -8.806 -1.229 -7.995 137 HB2 PRO 2 HB2 PRO 2 -9.983 0.462 -10.189 138 HB3 PRO 2 HB1 PRO 2 -8.815 -0.874 -10.298 139 HG2 PRO 2 HG2 PRO 2 -11.336 -1.256 -10.983 140 HG3 PRO 2 HG1 PRO 2 -10.461 -2.501 -10.068 141 HD2 PRO 2 HD2 PRO 2 -12.521 -0.538 -9.091 142 HD3 PRO 2 HD1 PRO 2 -12.270 -2.236 -8.622 143 H GLU 3 HN GLU 3 -10.974 1.585 -8.110 144 HA GLU 3 HA GLU 3 -8.978 3.594 -7.920 145 HB2 GLU 3 HB2 GLU 3 -11.909 3.544 -7.189 146 HB3 GLU 3 HB1 GLU 3 -10.912 5.003 -7.120 147 HG2 GLU 3 HG2 GLU 3 -10.445 4.900 -9.465 148 HG3 GLU 3 HG1 GLU 3 -11.133 3.279 -9.593 149 H GLU 4 HN GLU 4 -10.866 1.839 -5.490 150 HA GLU 4 HA GLU 4 -9.942 3.336 -3.265 151 HB2 GLU 4 HB2 GLU 4 -11.917 1.862 -3.171 152 HB3 GLU 4 HB1 GLU 4 -10.866 0.461 -3.375 153 HG2 GLU 4 HG2 GLU 4 -9.718 0.957 -1.307 154 HG3 GLU 4 HG1 GLU 4 -10.627 2.451 -1.114 155 H ARG 5 HN ARG 5 -8.770 0.434 -4.896 156 HA ARG 5 HA ARG 5 -6.670 -0.199 -3.139 157 HB2 ARG 5 HB2 ARG 5 -7.297 -1.847 -4.689 158 HB3 ARG 5 HB1 ARG 5 -7.221 -0.738 -6.057 159 HG2 ARG 5 HG2 ARG 5 -4.650 -1.104 -4.567 160 HG3 ARG 5 HG1 ARG 5 -5.231 -2.523 -5.422 161 HD2 ARG 5 HD2 ARG 5 -5.391 -1.244 -7.520 162 HD3 ARG 5 HD1 ARG 5 -4.854 0.210 -6.688 163 HE ARG 5 HE ARG 5 -2.672 -0.612 -6.743 164 HH11 ARG 5 HH11 ARG 5 -1.097 -2.137 -7.380 165 HH12 ARG 5 HH12 ARG 5 -1.592 -3.714 -7.900 166 HH21 ARG 5 HH21 ARG 5 -4.975 -3.088 -7.442 167 HH22 ARG 5 HH22 ARG 5 -3.792 -4.253 -7.934 168 H ALA 6 HN ALA 6 -6.761 1.861 -6.045 169 HA ALA 6 HA ALA 6 -4.024 2.451 -6.123 170 HB1 ALA 6 HB1 ALA 6 -5.658 2.974 -7.927 171 HB2 ALA 6 HB2 ALA 6 -4.638 4.349 -7.503 172 HB3 ALA 6 HB3 ALA 6 -6.302 4.273 -6.924 173 H GLN 7 HN GLN 7 -6.691 4.101 -4.455 174 HA GLN 7 HA GLN 7 -5.099 6.206 -3.387 175 HB2 GLN 7 HB2 GLN 7 -7.584 6.251 -3.511 176 HB3 GLN 7 HB1 GLN 7 -7.646 5.001 -2.269 177 HG2 GLN 7 HG2 GLN 7 -6.452 6.491 -0.702 178 HG3 GLN 7 HG1 GLN 7 -6.389 7.742 -1.945 179 HE21 GLN 7 HE21 GLN 7 -8.011 9.265 -1.697 180 HE22 GLN 7 HE22 GLN 7 -9.554 8.956 -1.048 181 H LEU 8 HN LEU 8 -6.044 3.010 -2.112 182 HA LEU 8 HA LEU 8 -4.846 3.374 0.430 183 HB2 LEU 8 HB2 LEU 8 -5.582 0.914 -1.120 184 HB3 LEU 8 HB1 LEU 8 -4.913 0.851 0.509 185 HG LEU 8 HG LEU 8 -7.375 2.450 -0.245 186 HD11 LEU 8 HD11 LEU 8 -7.144 -0.283 1.025 187 HD12 LEU 8 HD12 LEU 8 -7.706 0.046 -0.611 188 HD13 LEU 8 HD13 LEU 8 -8.644 0.608 0.771 189 HD21 LEU 8 HD21 LEU 8 -6.713 3.367 1.788 190 HD22 LEU 8 HD22 LEU 8 -5.877 1.907 2.312 191 HD23 LEU 8 HD23 LEU 8 -7.635 1.998 2.396 192 H CYS 9 HN CYS 9 -3.661 2.085 -2.626 193 HA CYS 9 HA CYS 9 -1.210 1.100 -1.690 194 HB2 CYS 9 HB2 CYS 9 -1.659 0.397 -3.845 195 HB3 CYS 9 HB1 CYS 9 -2.271 1.966 -4.344 196 H THR 10 HN THR 10 -2.213 4.321 -2.680 197 HA THR 10 HA THR 10 0.305 5.577 -2.776 198 HB THR 10 HB THR 10 -2.332 6.703 -1.847 199 HG1 THR 10 HG1 THR 10 -1.691 5.713 -4.145 200 HG21 THR 10 HG21 THR 10 -0.642 8.264 -1.270 201 HG22 THR 10 HG22 THR 10 -1.306 8.827 -2.805 202 HG23 THR 10 HG23 THR 10 0.235 7.969 -2.772 203 H ALA 11 HN ALA 11 -1.905 5.071 -0.028 204 HA ALA 11 HA ALA 11 -0.290 6.413 1.862 205 HB1 ALA 11 HB1 ALA 11 -2.605 5.822 2.349 206 HB2 ALA 11 HB2 ALA 11 -1.536 5.080 3.539 207 HB3 ALA 11 HB3 ALA 11 -2.213 4.106 2.234 208 H ALA 12 HN ALA 12 -0.424 3.019 0.802 209 HA ALA 12 HA ALA 12 1.574 2.065 2.578 210 HB1 ALA 12 HB1 ALA 12 1.433 0.054 1.414 211 HB2 ALA 12 HB2 ALA 12 1.123 0.846 -0.126 212 HB3 ALA 12 HB3 ALA 12 -0.145 0.765 1.093 213 H GLU 13 HN GLU 13 1.691 3.314 -0.726 214 HA GLU 13 HA GLU 13 4.433 2.818 -1.200 215 HB2 GLU 13 HB2 GLU 13 2.828 3.314 -2.994 216 HB3 GLU 13 HB1 GLU 13 2.612 4.956 -2.367 217 HG2 GLU 13 HG2 GLU 13 4.992 5.430 -2.770 218 HG3 GLU 13 HG1 GLU 13 5.253 3.774 -3.310 219 H LYS 14 HN LYS 14 2.687 5.618 0.041 220 HA LYS 14 HA LYS 14 4.937 7.304 0.351 221 HB2 LYS 14 HB2 LYS 14 2.694 8.204 0.305 222 HB3 LYS 14 HB1 LYS 14 2.237 7.284 1.734 223 HG2 LYS 14 HG2 LYS 14 3.895 8.518 3.080 224 HG3 LYS 14 HG1 LYS 14 4.447 9.378 1.644 225 HD2 LYS 14 HD2 LYS 14 1.559 9.534 2.509 226 HD3 LYS 14 HD1 LYS 14 2.775 10.561 3.265 227 HE2 LYS 14 HE2 LYS 14 2.196 10.437 0.286 228 HE3 LYS 14 HE1 LYS 14 1.697 11.724 1.380 229 HZ1 LYS 14 HZ1 LYS 14 4.197 11.812 1.950 230 HZ2 LYS 14 HZ2 LYS 14 3.648 12.542 0.517 231 HZ3 LYS 14 HZ3 LYS 14 4.403 11.021 0.465 232 H ALA 15 HN ALA 15 3.370 4.962 2.499 233 HA ALA 15 HA ALA 15 4.836 5.525 4.829 234 HB1 ALA 15 HB1 ALA 15 2.781 4.048 4.590 235 HB2 ALA 15 HB2 ALA 15 4.057 3.420 5.634 236 HB3 ALA 15 HB3 ALA 15 3.867 2.792 3.997 237 H ASP 16 HN ASP 16 5.526 3.442 2.076 238 HA ASP 16 HA ASP 16 7.851 2.219 3.127 239 HB2 ASP 16 HB2 ASP 16 6.675 1.394 1.135 240 HB3 ASP 16 HB1 ASP 16 7.177 2.825 0.241 241 H GLU 17 HN GLU 17 7.321 5.180 1.274 242 HA GLU 17 HA GLU 17 10.027 5.874 0.880 243 HB2 GLU 17 HB2 GLU 17 7.526 7.568 1.063 244 HB3 GLU 17 HB1 GLU 17 9.101 8.207 0.599 245 HG2 GLU 17 HG2 GLU 17 7.749 5.892 -0.810 246 HG3 GLU 17 HG1 GLU 17 7.634 7.568 -1.348 247 H LEU 18 HN LEU 18 7.763 6.547 3.519 248 HA LEU 18 HA LEU 18 9.397 8.345 4.947 249 HB2 LEU 18 HB2 LEU 18 7.223 6.473 5.853 250 HB3 LEU 18 HB1 LEU 18 8.005 7.633 6.924 251 HG LEU 18 HG LEU 18 6.635 8.372 4.321 252 HD11 LEU 18 HD11 LEU 18 4.875 7.664 5.691 253 HD12 LEU 18 HD12 LEU 18 4.952 9.389 6.028 254 HD13 LEU 18 HD13 LEU 18 5.653 8.236 7.163 255 HD21 LEU 18 HD21 LEU 18 6.667 10.658 5.734 256 HD22 LEU 18 HD22 LEU 18 8.023 10.184 4.721 257 HD23 LEU 18 HD23 LEU 18 8.087 9.905 6.460 258 H GLY 19 HN GLY 19 9.133 4.814 5.040 259 HA2 GLY 19 HA2 GLY 19 11.385 3.728 5.374 260 HA3 GLY 19 HA1 GLY 19 11.517 4.726 6.816 261 HB11 B74 100 HB11 0AA 100 -1.124 -4.534 -3.235 262 HB12 B74 100 HB12 0AA 100 -1.402 -3.241 -2.084 263 HG B74 100 HG 0AA 100 -0.100 -1.211 -2.084 264 HE1 B74 100 HE1 0AA 100 0.594 -4.356 -4.938 265 HE2 B74 100 HE2 0AA 100 1.796 -0.327 -5.834 266 HZ B74 100 HZ 0AA 100 1.552 -2.697 -6.516 267 HB21 B74 100 HB21 0AA 100 2.200 1.100 -3.612 268 HB22 B74 100 HB22 0AA 100 0.918 0.925 -2.424 Start of MODEL 18 1 H1 SER 1 HN SER 1 8.450 2.942 5.715 2 HA SER 1 HA SER 1 8.413 1.428 8.257 3 HB2 SER 1 HB2 SER 1 6.025 1.806 8.468 4 HB3 SER 1 HB1 SER 1 6.845 3.364 8.395 5 HG SER 1 HG SER 1 5.042 3.276 6.985 6 HA PRO 2 HA PRO 2 7.912 -1.056 4.268 7 HB2 PRO 2 HB2 PRO 2 9.431 -3.214 5.174 8 HB3 PRO 2 HB1 PRO 2 10.070 -1.854 4.228 9 HG2 PRO 2 HG2 PRO 2 10.141 -2.297 7.184 10 HG3 PRO 2 HG1 PRO 2 11.406 -1.674 6.104 11 HD2 PRO 2 HD2 PRO 2 9.971 -0.011 7.640 12 HD3 PRO 2 HD1 PRO 2 10.452 0.462 5.997 13 H GLU 3 HN GLU 3 7.704 -1.950 7.666 14 HA GLU 3 HA GLU 3 6.082 -4.269 7.316 15 HB2 GLU 3 HB2 GLU 3 6.533 -2.407 9.656 16 HB3 GLU 3 HB1 GLU 3 5.571 -3.888 9.756 17 HG2 GLU 3 HG2 GLU 3 7.458 -5.245 9.132 18 HG3 GLU 3 HG1 GLU 3 8.421 -3.818 8.745 19 H GLU 4 HN GLU 4 5.369 -0.846 7.885 20 HA GLU 4 HA GLU 4 2.556 -1.208 8.133 21 HB2 GLU 4 HB2 GLU 4 3.774 0.815 8.925 22 HB3 GLU 4 HB1 GLU 4 4.099 1.247 7.246 23 HG2 GLU 4 HG2 GLU 4 2.155 2.483 7.988 24 HG3 GLU 4 HG1 GLU 4 1.624 1.263 6.837 25 H ARG 5 HN ARG 5 4.753 -0.503 5.479 26 HA ARG 5 HA ARG 5 2.870 -0.082 3.443 27 HB2 ARG 5 HB2 ARG 5 5.090 0.551 3.006 28 HB3 ARG 5 HB1 ARG 5 5.728 -1.018 3.486 29 HG2 ARG 5 HG2 ARG 5 3.804 -1.093 1.200 30 HG3 ARG 5 HG1 ARG 5 5.312 -0.268 0.875 31 HD2 ARG 5 HD2 ARG 5 6.592 -2.221 1.627 32 HD3 ARG 5 HD1 ARG 5 5.104 -3.070 2.012 33 HE ARG 5 HE ARG 5 5.022 -2.248 -0.695 34 HH11 ARG 5 HH11 ARG 5 5.399 -3.797 -2.298 35 HH12 ARG 5 HH12 ARG 5 6.242 -5.258 -1.907 36 HH21 ARG 5 HH21 ARG 5 6.678 -4.430 1.428 37 HH22 ARG 5 HH22 ARG 5 6.966 -5.617 0.200 38 H ALA 6 HN ALA 6 4.440 -3.069 4.575 39 HA ALA 6 HA ALA 6 3.408 -4.760 2.591 40 HB1 ALA 6 HB1 ALA 6 4.128 -5.334 5.477 41 HB2 ALA 6 HB2 ALA 6 5.165 -5.533 4.063 42 HB3 ALA 6 HB3 ALA 6 3.763 -6.579 4.284 43 H GLN 7 HN GLN 7 2.093 -3.833 5.768 44 HA GLN 7 HA GLN 7 -0.263 -5.444 5.570 45 HB2 GLN 7 HB2 GLN 7 0.294 -2.912 7.155 46 HB3 GLN 7 HB1 GLN 7 -1.133 -3.925 7.363 47 HG2 GLN 7 HG2 GLN 7 1.732 -4.857 7.716 48 HG3 GLN 7 HG1 GLN 7 0.627 -4.456 9.031 49 HE21 GLN 7 HE21 GLN 7 1.888 -7.091 7.574 50 HE22 GLN 7 HE22 GLN 7 0.576 -8.171 7.702 51 H LEU 8 HN LEU 8 0.461 -2.077 4.698 52 HA LEU 8 HA LEU 8 -2.167 -1.371 3.922 53 HB2 LEU 8 HB2 LEU 8 0.513 -0.250 3.153 54 HB3 LEU 8 HB1 LEU 8 -1.012 0.442 2.608 55 HG LEU 8 HG LEU 8 -0.317 -0.012 5.522 56 HD11 LEU 8 HD11 LEU 8 1.229 1.597 4.564 57 HD12 LEU 8 HD12 LEU 8 0.056 2.450 5.569 58 HD13 LEU 8 HD13 LEU 8 -0.103 2.472 3.814 59 HD21 LEU 8 HD21 LEU 8 -2.176 1.904 5.603 60 HD22 LEU 8 HD22 LEU 8 -2.636 0.211 5.510 61 HD23 LEU 8 HD23 LEU 8 -2.647 1.205 4.054 62 H CYS 9 HN CYS 9 0.553 -2.780 2.166 63 HA CYS 9 HA CYS 9 -0.461 -2.592 -0.439 64 HB2 CYS 9 HB2 CYS 9 1.854 -3.481 0.542 65 HB3 CYS 9 HB1 CYS 9 1.063 -5.044 0.372 66 H THR 10 HN THR 10 -0.904 -5.045 2.061 67 HA THR 10 HA THR 10 -2.443 -6.894 0.574 68 HB THR 10 HB THR 10 -2.467 -6.234 3.512 69 HG1 THR 10 HG1 THR 10 -1.251 -8.464 3.100 70 HG21 THR 10 HG21 THR 10 -3.533 -8.605 1.981 71 HG22 THR 10 HG22 THR 10 -4.445 -7.488 2.998 72 HG23 THR 10 HG23 THR 10 -3.286 -8.598 3.728 73 H ALA 11 HN ALA 11 -3.393 -4.121 2.600 74 HA ALA 11 HA ALA 11 -6.176 -4.488 2.346 75 HB1 ALA 11 HB1 ALA 11 -6.269 -1.993 2.809 76 HB2 ALA 11 HB2 ALA 11 -4.505 -2.006 2.789 77 HB3 ALA 11 HB3 ALA 11 -5.380 -2.947 3.997 78 H ALA 12 HN ALA 12 -3.857 -2.621 0.383 79 HA ALA 12 HA ALA 12 -5.767 -1.594 -1.448 80 HB1 ALA 12 HB1 ALA 12 -3.948 -0.757 -2.629 81 HB2 ALA 12 HB2 ALA 12 -2.950 -2.178 -2.311 82 HB3 ALA 12 HB3 ALA 12 -3.219 -0.991 -1.042 83 H GLU 13 HN GLU 13 -3.682 -4.450 -1.509 84 HA GLU 13 HA GLU 13 -4.443 -5.390 -4.064 85 HB2 GLU 13 HB2 GLU 13 -2.398 -6.068 -2.831 86 HB3 GLU 13 HB1 GLU 13 -3.409 -6.962 -1.678 87 HG2 GLU 13 HG2 GLU 13 -3.568 -7.466 -4.664 88 HG3 GLU 13 HG1 GLU 13 -2.376 -8.280 -3.658 89 H LYS 14 HN LYS 14 -5.593 -6.161 -0.811 90 HA LYS 14 HA LYS 14 -7.491 -8.128 -1.564 91 HB2 LYS 14 HB2 LYS 14 -6.649 -7.898 0.733 92 HB3 LYS 14 HB1 LYS 14 -7.418 -6.321 0.872 93 HG2 LYS 14 HG2 LYS 14 -9.632 -7.375 0.518 94 HG3 LYS 14 HG1 LYS 14 -8.850 -8.950 0.355 95 HD2 LYS 14 HD2 LYS 14 -7.989 -8.770 2.654 96 HD3 LYS 14 HD1 LYS 14 -8.745 -7.185 2.821 97 HE2 LYS 14 HE2 LYS 14 -10.179 -8.895 3.832 98 HE3 LYS 14 HE1 LYS 14 -10.963 -8.224 2.401 99 HZ1 LYS 14 HZ1 LYS 14 -10.959 -10.724 2.618 100 HZ2 LYS 14 HZ2 LYS 14 -9.293 -10.665 2.289 101 HZ3 LYS 14 HZ3 LYS 14 -10.411 -10.102 1.139 102 H ALA 15 HN ALA 15 -7.666 -4.621 -1.156 103 HA ALA 15 HA ALA 15 -10.448 -4.323 -1.422 104 HB1 ALA 15 HB1 ALA 15 -9.980 -2.000 -1.907 105 HB2 ALA 15 HB2 ALA 15 -8.318 -2.385 -2.354 106 HB3 ALA 15 HB3 ALA 15 -8.839 -2.546 -0.678 107 H ASP 16 HN ASP 16 -7.865 -4.523 -3.811 108 HA ASP 16 HA ASP 16 -9.393 -3.905 -6.106 109 HB2 ASP 16 HB2 ASP 16 -6.919 -4.023 -6.097 110 HB3 ASP 16 HB1 ASP 16 -7.016 -5.770 -5.891 111 H GLU 17 HN GLU 17 -8.702 -6.952 -4.439 112 HA GLU 17 HA GLU 17 -9.998 -8.673 -6.264 113 HB2 GLU 17 HB2 GLU 17 -9.451 -8.913 -3.301 114 HB3 GLU 17 HB1 GLU 17 -10.159 -10.215 -4.250 115 HG2 GLU 17 HG2 GLU 17 -8.199 -10.213 -5.738 116 HG3 GLU 17 HG1 GLU 17 -7.490 -8.889 -4.810 117 H LEU 18 HN LEU 18 -11.188 -6.888 -3.442 118 HA LEU 18 HA LEU 18 -13.772 -8.019 -3.389 119 HB2 LEU 18 HB2 LEU 18 -12.765 -5.339 -2.455 120 HB3 LEU 18 HB1 LEU 18 -14.398 -5.928 -2.152 121 HG LEU 18 HG LEU 18 -11.867 -7.385 -1.337 122 HD11 LEU 18 HD11 LEU 18 -12.053 -5.330 -0.083 123 HD12 LEU 18 HD12 LEU 18 -12.531 -6.662 0.964 124 HD13 LEU 18 HD13 LEU 18 -13.759 -5.629 0.234 125 HD21 LEU 18 HD21 LEU 18 -14.804 -7.970 -1.091 126 HD22 LEU 18 HD22 LEU 18 -13.756 -8.436 0.247 127 HD23 LEU 18 HD23 LEU 18 -13.458 -9.073 -1.366 128 H GLY 19 HN GLY 19 -12.456 -5.205 -5.092 129 HA2 GLY 19 HA2 GLY 19 -13.382 -4.844 -7.373 130 HA3 GLY 19 HA1 GLY 19 -14.979 -5.036 -6.662 131 H1 SER 1 HN SER 1 -12.060 -3.148 -5.837 132 HA SER 1 HA SER 1 -13.586 -0.641 -6.030 133 HB2 SER 1 HB2 SER 1 -12.869 0.074 -3.824 134 HB3 SER 1 HB1 SER 1 -13.739 -1.451 -3.670 135 HG SER 1 HG SER 1 -11.766 -1.464 -2.505 136 HA PRO 2 HA PRO 2 -9.165 -0.743 -7.705 137 HB2 PRO 2 HB2 PRO 2 -9.761 0.828 -9.937 138 HB3 PRO 2 HB1 PRO 2 -9.758 -0.948 -9.916 139 HG2 PRO 2 HG2 PRO 2 -12.061 0.940 -9.659 140 HG3 PRO 2 HG1 PRO 2 -11.944 -0.586 -10.560 141 HD2 PRO 2 HD2 PRO 2 -13.210 -0.477 -8.199 142 HD3 PRO 2 HD1 PRO 2 -12.243 -1.898 -8.644 143 H GLU 3 HN GLU 3 -11.513 1.858 -7.379 144 HA GLU 3 HA GLU 3 -9.649 4.016 -7.355 145 HB2 GLU 3 HB2 GLU 3 -12.466 3.716 -6.293 146 HB3 GLU 3 HB1 GLU 3 -11.574 5.243 -6.284 147 HG2 GLU 3 HG2 GLU 3 -11.365 5.222 -8.680 148 HG3 GLU 3 HG1 GLU 3 -12.005 3.580 -8.773 149 H GLU 4 HN GLU 4 -11.099 2.001 -4.827 150 HA GLU 4 HA GLU 4 -9.947 3.455 -2.664 151 HB2 GLU 4 HB2 GLU 4 -11.888 1.917 -2.417 152 HB3 GLU 4 HB1 GLU 4 -10.825 0.556 -2.772 153 HG2 GLU 4 HG2 GLU 4 -11.042 0.746 -0.369 154 HG3 GLU 4 HG1 GLU 4 -9.411 1.232 -0.812 155 H ARG 5 HN ARG 5 -9.006 0.653 -4.576 156 HA ARG 5 HA ARG 5 -6.684 -0.064 -3.181 157 HB2 ARG 5 HB2 ARG 5 -7.513 -1.606 -4.749 158 HB3 ARG 5 HB1 ARG 5 -7.594 -0.403 -6.030 159 HG2 ARG 5 HG2 ARG 5 -4.863 -0.855 -4.908 160 HG3 ARG 5 HG1 ARG 5 -5.551 -2.222 -5.761 161 HD2 ARG 5 HD2 ARG 5 -5.988 -0.821 -7.732 162 HD3 ARG 5 HD1 ARG 5 -5.343 0.583 -6.897 163 HE ARG 5 HE ARG 5 -3.392 -1.463 -6.880 164 HH11 ARG 5 HH11 ARG 5 -1.662 -1.315 -8.330 165 HH12 ARG 5 HH12 ARG 5 -1.805 -0.335 -9.749 166 HH21 ARG 5 HH21 ARG 5 -5.039 0.688 -9.041 167 HH22 ARG 5 HH22 ARG 5 -3.715 0.798 -10.152 168 H ALA 6 HN ALA 6 -7.157 2.206 -5.885 169 HA ALA 6 HA ALA 6 -4.456 2.796 -6.327 170 HB1 ALA 6 HB1 ALA 6 -6.922 4.516 -6.684 171 HB2 ALA 6 HB2 ALA 6 -6.126 3.527 -7.908 172 HB3 ALA 6 HB3 ALA 6 -5.320 4.960 -7.271 173 H GLN 7 HN GLN 7 -6.818 4.301 -4.141 174 HA GLN 7 HA GLN 7 -5.025 6.287 -3.129 175 HB2 GLN 7 HB2 GLN 7 -7.521 5.048 -1.915 176 HB3 GLN 7 HB1 GLN 7 -6.682 6.452 -1.257 177 HG2 GLN 7 HG2 GLN 7 -7.865 6.281 -4.045 178 HG3 GLN 7 HG1 GLN 7 -8.612 7.106 -2.678 179 HE21 GLN 7 HE21 GLN 7 -6.964 7.822 -5.406 180 HE22 GLN 7 HE22 GLN 7 -6.094 9.192 -4.887 181 H LEU 8 HN LEU 8 -5.872 2.998 -2.073 182 HA LEU 8 HA LEU 8 -4.365 3.045 0.331 183 HB2 LEU 8 HB2 LEU 8 -5.325 0.777 -1.395 184 HB3 LEU 8 HB1 LEU 8 -4.485 0.541 0.135 185 HG LEU 8 HG LEU 8 -6.994 2.209 -0.154 186 HD11 LEU 8 HD11 LEU 8 -7.493 -0.097 -0.734 187 HD12 LEU 8 HD12 LEU 8 -8.130 0.245 0.874 188 HD13 LEU 8 HD13 LEU 8 -6.636 -0.671 0.694 189 HD21 LEU 8 HD21 LEU 8 -6.989 1.508 2.419 190 HD22 LEU 8 HD22 LEU 8 -6.060 2.893 1.870 191 HD23 LEU 8 HD23 LEU 8 -5.254 1.351 2.150 192 H CYS 9 HN CYS 9 -3.596 2.135 -2.990 193 HA CYS 9 HA CYS 9 -1.102 0.931 -2.559 194 HB2 CYS 9 HB2 CYS 9 -2.665 1.582 -4.769 195 HB3 CYS 9 HB1 CYS 9 -1.231 2.563 -5.013 196 H THR 10 HN THR 10 -2.002 4.306 -3.050 197 HA THR 10 HA THR 10 0.578 5.458 -3.052 198 HB THR 10 HB THR 10 -2.064 6.573 -2.135 199 HG1 THR 10 HG1 THR 10 -1.441 7.569 -4.411 200 HG21 THR 10 HG21 THR 10 0.544 7.918 -2.830 201 HG22 THR 10 HG22 THR 10 -0.315 7.978 -1.291 202 HG23 THR 10 HG23 THR 10 -0.997 8.771 -2.711 203 H ALA 11 HN ALA 11 -1.719 4.831 -0.400 204 HA ALA 11 HA ALA 11 -0.169 6.017 1.632 205 HB1 ALA 11 HB1 ALA 11 -1.445 4.423 3.150 206 HB2 ALA 11 HB2 ALA 11 -2.196 3.771 1.693 207 HB3 ALA 11 HB3 ALA 11 -2.443 5.462 2.132 208 H ALA 12 HN ALA 12 -0.272 2.686 0.377 209 HA ALA 12 HA ALA 12 1.674 1.634 2.153 210 HB1 ALA 12 HB1 ALA 12 1.553 -0.314 0.878 211 HB2 ALA 12 HB2 ALA 12 1.333 0.565 -0.636 212 HB3 ALA 12 HB3 ALA 12 0.002 0.436 0.508 213 H GLU 13 HN GLU 13 1.883 2.989 -1.114 214 HA GLU 13 HA GLU 13 4.657 2.578 -1.482 215 HB2 GLU 13 HB2 GLU 13 3.013 3.045 -3.292 216 HB3 GLU 13 HB1 GLU 13 2.878 4.713 -2.714 217 HG2 GLU 13 HG2 GLU 13 5.558 3.484 -3.425 218 HG3 GLU 13 HG1 GLU 13 4.536 4.226 -4.651 219 H LYS 14 HN LYS 14 2.802 5.352 -0.330 220 HA LYS 14 HA LYS 14 4.987 7.119 0.031 221 HB2 LYS 14 HB2 LYS 14 2.656 7.881 -0.108 222 HB3 LYS 14 HB1 LYS 14 2.279 7.054 1.399 223 HG2 LYS 14 HG2 LYS 14 3.925 8.475 2.585 224 HG3 LYS 14 HG1 LYS 14 4.317 9.283 1.063 225 HD2 LYS 14 HD2 LYS 14 1.993 10.078 0.877 226 HD3 LYS 14 HD1 LYS 14 1.586 9.257 2.385 227 HE2 LYS 14 HE2 LYS 14 2.028 11.627 2.826 228 HE3 LYS 14 HE1 LYS 14 3.287 10.635 3.564 229 HZ1 LYS 14 HZ1 LYS 14 4.058 12.626 2.252 230 HZ2 LYS 14 HZ2 LYS 14 3.563 11.795 0.854 231 HZ3 LYS 14 HZ3 LYS 14 4.780 11.147 1.846 232 H ALA 15 HN ALA 15 3.404 4.765 2.138 233 HA ALA 15 HA ALA 15 4.722 5.416 4.533 234 HB1 ALA 15 HB1 ALA 15 4.004 3.256 5.316 235 HB2 ALA 15 HB2 ALA 15 3.843 2.654 3.668 236 HB3 ALA 15 HB3 ALA 15 2.734 3.885 4.271 237 H ASP 16 HN ASP 16 5.629 3.323 1.847 238 HA ASP 16 HA ASP 16 7.936 2.166 3.004 239 HB2 ASP 16 HB2 ASP 16 6.897 1.356 0.905 240 HB3 ASP 16 HB1 ASP 16 7.434 2.820 0.089 241 H GLU 17 HN GLU 17 7.417 5.110 1.106 242 HA GLU 17 HA GLU 17 10.118 5.901 0.901 243 HB2 GLU 17 HB2 GLU 17 7.543 7.485 0.874 244 HB3 GLU 17 HB1 GLU 17 9.117 8.214 0.577 245 HG2 GLU 17 HG2 GLU 17 9.485 6.676 -1.311 246 HG3 GLU 17 HG1 GLU 17 7.918 5.922 -1.005 247 H LEU 18 HN LEU 18 7.650 6.535 3.369 248 HA LEU 18 HA LEU 18 9.153 8.383 4.881 249 HB2 LEU 18 HB2 LEU 18 6.952 6.491 5.685 250 HB3 LEU 18 HB1 LEU 18 7.633 7.708 6.762 251 HG LEU 18 HG LEU 18 6.411 8.304 4.052 252 HD11 LEU 18 HD11 LEU 18 4.689 7.508 5.539 253 HD12 LEU 18 HD12 LEU 18 4.546 9.259 5.431 254 HD13 LEU 18 HD13 LEU 18 5.288 8.521 6.849 255 HD21 LEU 18 HD21 LEU 18 7.700 9.973 6.192 256 HD22 LEU 18 HD22 LEU 18 6.322 10.657 5.330 257 HD23 LEU 18 HD23 LEU 18 7.754 10.156 4.441 258 H GLY 19 HN GLY 19 8.928 4.850 5.012 259 HA2 GLY 19 HA2 GLY 19 11.078 3.704 5.527 260 HA3 GLY 19 HA1 GLY 19 11.251 4.823 6.873 261 HB11 B74 100 HB11 0AA 100 2.182 -1.848 -1.113 262 HB12 B74 100 HB12 0AA 100 3.532 -2.928 -1.469 263 HG B74 100 HG 0AA 100 0.629 -1.249 -3.269 264 HE1 B74 100 HE1 0AA 100 4.543 -2.908 -3.663 265 HE2 B74 100 HE2 0AA 100 3.331 0.351 -6.192 266 HZ B74 100 HZ 0AA 100 4.984 -1.401 -5.578 267 HB21 B74 100 HB21 0AA 100 1.188 1.316 -5.952 268 HB22 B74 100 HB22 0AA 100 1.007 1.641 -4.227 Start of MODEL 19 1 H1 SER 1 HN SER 1 8.686 3.211 5.830 2 HA SER 1 HA SER 1 8.654 1.482 8.213 3 HB2 SER 1 HB2 SER 1 6.137 1.895 8.267 4 HB3 SER 1 HB1 SER 1 7.169 3.177 8.889 5 HG SER 1 HG SER 1 5.885 3.005 6.370 6 HA PRO 2 HA PRO 2 7.889 -0.620 4.057 7 HB2 PRO 2 HB2 PRO 2 9.469 -2.837 4.638 8 HB3 PRO 2 HB1 PRO 2 10.052 -1.376 3.812 9 HG2 PRO 2 HG2 PRO 2 10.281 -2.130 6.696 10 HG3 PRO 2 HG1 PRO 2 11.491 -1.405 5.621 11 HD2 PRO 2 HD2 PRO 2 10.154 0.091 7.393 12 HD3 PRO 2 HD1 PRO 2 10.556 0.734 5.787 13 H GLU 3 HN GLU 3 7.791 -1.697 7.392 14 HA GLU 3 HA GLU 3 6.245 -4.061 7.011 15 HB2 GLU 3 HB2 GLU 3 6.595 -2.192 9.360 16 HB3 GLU 3 HB1 GLU 3 5.685 -3.708 9.440 17 HG2 GLU 3 HG2 GLU 3 7.615 -4.999 8.869 18 HG3 GLU 3 HG1 GLU 3 8.535 -3.554 8.442 19 H GLU 4 HN GLU 4 5.436 -0.657 7.570 20 HA GLU 4 HA GLU 4 2.631 -1.091 7.804 21 HB2 GLU 4 HB2 GLU 4 4.236 1.351 7.042 22 HB3 GLU 4 HB1 GLU 4 2.480 1.358 7.212 23 HG2 GLU 4 HG2 GLU 4 2.649 0.616 9.517 24 HG3 GLU 4 HG1 GLU 4 4.399 0.465 9.378 25 H ARG 5 HN ARG 5 4.804 -0.464 5.100 26 HA ARG 5 HA ARG 5 2.868 -0.072 3.112 27 HB2 ARG 5 HB2 ARG 5 5.101 0.448 2.589 28 HB3 ARG 5 HB1 ARG 5 5.695 -1.126 3.106 29 HG2 ARG 5 HG2 ARG 5 3.697 -1.187 0.879 30 HG3 ARG 5 HG1 ARG 5 5.250 -0.450 0.488 31 HD2 ARG 5 HD2 ARG 5 6.447 -2.454 1.234 32 HD3 ARG 5 HD1 ARG 5 4.941 -3.203 1.737 33 HE ARG 5 HE ARG 5 4.468 -3.684 -0.504 34 HH11 ARG 5 HH11 ARG 5 5.065 -3.808 -2.705 35 HH12 ARG 5 HH12 ARG 5 6.416 -2.887 -3.277 36 HH21 ARG 5 HH21 ARG 5 7.106 -1.484 -0.178 37 HH22 ARG 5 HH22 ARG 5 7.575 -1.570 -1.843 38 H ALA 6 HN ALA 6 4.443 -3.098 4.193 39 HA ALA 6 HA ALA 6 3.097 -4.775 2.375 40 HB1 ALA 6 HB1 ALA 6 5.023 -5.619 3.491 41 HB2 ALA 6 HB2 ALA 6 3.660 -6.579 4.065 42 HB3 ALA 6 HB3 ALA 6 4.328 -5.299 5.080 43 H GLN 7 HN GLN 7 2.282 -3.751 5.661 44 HA GLN 7 HA GLN 7 -0.007 -5.377 5.979 45 HB2 GLN 7 HB2 GLN 7 0.783 -2.731 7.205 46 HB3 GLN 7 HB1 GLN 7 -0.640 -3.645 7.708 47 HG2 GLN 7 HG2 GLN 7 0.732 -5.544 8.342 48 HG3 GLN 7 HG1 GLN 7 2.175 -4.772 7.682 49 HE21 GLN 7 HE21 GLN 7 1.553 -5.598 10.542 50 HE22 GLN 7 HE22 GLN 7 1.761 -4.177 11.453 51 H LEU 8 HN LEU 8 0.424 -2.138 4.615 52 HA LEU 8 HA LEU 8 -2.423 -1.835 4.117 53 HB2 LEU 8 HB2 LEU 8 0.022 -0.163 3.768 54 HB3 LEU 8 HB1 LEU 8 -1.372 0.210 2.756 55 HG LEU 8 HG LEU 8 -2.788 0.484 4.712 56 HD11 LEU 8 HD11 LEU 8 -2.054 -1.096 6.296 57 HD12 LEU 8 HD12 LEU 8 -1.555 0.435 7.011 58 HD13 LEU 8 HD13 LEU 8 -0.377 -0.575 6.178 59 HD21 LEU 8 HD21 LEU 8 -0.193 1.905 5.312 60 HD22 LEU 8 HD22 LEU 8 -1.837 2.490 5.563 61 HD23 LEU 8 HD23 LEU 8 -1.202 2.328 3.927 62 H CYS 9 HN CYS 9 0.291 -3.203 2.507 63 HA CYS 9 HA CYS 9 -0.471 -2.817 -0.184 64 HB2 CYS 9 HB2 CYS 9 1.757 -3.713 0.660 65 HB3 CYS 9 HB1 CYS 9 0.947 -5.263 0.878 66 H THR 10 HN THR 10 -1.177 -5.448 2.117 67 HA THR 10 HA THR 10 -2.725 -7.002 0.300 68 HB THR 10 HB THR 10 -1.756 -7.725 2.557 69 HG1 THR 10 HG1 THR 10 -3.377 -8.828 1.197 70 HG21 THR 10 HG21 THR 10 -2.933 -7.280 4.539 71 HG22 THR 10 HG22 THR 10 -4.393 -6.800 3.673 72 HG23 THR 10 HG23 THR 10 -2.995 -5.731 3.703 73 H ALA 11 HN ALA 11 -3.554 -4.395 2.535 74 HA ALA 11 HA ALA 11 -6.350 -4.619 2.310 75 HB1 ALA 11 HB1 ALA 11 -6.410 -2.292 3.060 76 HB2 ALA 11 HB2 ALA 11 -4.697 -2.112 2.684 77 HB3 ALA 11 HB3 ALA 11 -5.207 -3.197 3.978 78 H ALA 12 HN ALA 12 -3.999 -2.747 0.385 79 HA ALA 12 HA ALA 12 -5.927 -1.575 -1.339 80 HB1 ALA 12 HB1 ALA 12 -3.462 -0.918 -0.966 81 HB2 ALA 12 HB2 ALA 12 -4.102 -0.808 -2.605 82 HB3 ALA 12 HB3 ALA 12 -3.089 -2.176 -2.145 83 H GLU 13 HN GLU 13 -3.896 -4.482 -1.643 84 HA GLU 13 HA GLU 13 -4.804 -5.197 -4.242 85 HB2 GLU 13 HB2 GLU 13 -2.703 -6.047 -3.280 86 HB3 GLU 13 HB1 GLU 13 -3.619 -6.950 -2.069 87 HG2 GLU 13 HG2 GLU 13 -4.712 -8.253 -3.840 88 HG3 GLU 13 HG1 GLU 13 -3.873 -7.314 -5.073 89 H LYS 14 HN LYS 14 -5.798 -6.133 -0.996 90 HA LYS 14 HA LYS 14 -7.708 -8.073 -1.723 91 HB2 LYS 14 HB2 LYS 14 -6.818 -7.852 0.558 92 HB3 LYS 14 HB1 LYS 14 -7.609 -6.286 0.727 93 HG2 LYS 14 HG2 LYS 14 -9.815 -7.371 0.394 94 HG3 LYS 14 HG1 LYS 14 -9.012 -8.932 0.213 95 HD2 LYS 14 HD2 LYS 14 -8.120 -8.734 2.510 96 HD3 LYS 14 HD1 LYS 14 -8.940 -7.181 2.687 97 HE2 LYS 14 HE2 LYS 14 -11.116 -8.277 2.315 98 HE3 LYS 14 HE1 LYS 14 -10.304 -9.832 2.130 99 HZ1 LYS 14 HZ1 LYS 14 -10.928 -8.361 4.520 100 HZ2 LYS 14 HZ2 LYS 14 -9.320 -8.911 4.469 101 HZ3 LYS 14 HZ3 LYS 14 -10.604 -10.014 4.317 102 H ALA 15 HN ALA 15 -7.936 -4.566 -1.236 103 HA ALA 15 HA ALA 15 -10.726 -4.351 -1.447 104 HB1 ALA 15 HB1 ALA 15 -9.513 -2.460 -0.654 105 HB2 ALA 15 HB2 ALA 15 -10.189 -1.981 -2.210 106 HB3 ALA 15 HB3 ALA 15 -8.490 -2.431 -2.089 107 H ASP 16 HN ASP 16 -8.188 -4.367 -3.890 108 HA ASP 16 HA ASP 16 -9.814 -3.757 -6.122 109 HB2 ASP 16 HB2 ASP 16 -7.349 -3.683 -6.186 110 HB3 ASP 16 HB1 ASP 16 -7.299 -5.440 -6.025 111 H GLU 17 HN GLU 17 -8.938 -6.813 -4.572 112 HA GLU 17 HA GLU 17 -10.125 -8.550 -6.449 113 HB2 GLU 17 HB2 GLU 17 -9.586 -8.839 -3.488 114 HB3 GLU 17 HB1 GLU 17 -10.188 -10.158 -4.491 115 HG2 GLU 17 HG2 GLU 17 -8.222 -9.984 -5.944 116 HG3 GLU 17 HG1 GLU 17 -7.628 -8.615 -5.003 117 H LEU 18 HN LEU 18 -11.420 -6.906 -3.595 118 HA LEU 18 HA LEU 18 -13.939 -8.173 -3.541 119 HB2 LEU 18 HB2 LEU 18 -13.043 -5.458 -2.610 120 HB3 LEU 18 HB1 LEU 18 -14.647 -6.113 -2.287 121 HG LEU 18 HG LEU 18 -12.058 -7.498 -1.517 122 HD11 LEU 18 HD11 LEU 18 -12.555 -5.277 -0.355 123 HD12 LEU 18 HD12 LEU 18 -12.371 -6.678 0.696 124 HD13 LEU 18 HD13 LEU 18 -13.979 -6.067 0.316 125 HD21 LEU 18 HD21 LEU 18 -13.637 -9.211 -1.522 126 HD22 LEU 18 HD22 LEU 18 -14.983 -8.126 -1.175 127 HD23 LEU 18 HD23 LEU 18 -13.870 -8.595 0.110 128 H GLY 19 HN GLY 19 -12.785 -5.279 -5.219 129 HA2 GLY 19 HA2 GLY 19 -13.819 -5.039 -7.518 130 HA3 GLY 19 HA1 GLY 19 -15.368 -5.117 -6.684 131 H1 SER 1 HN SER 1 -12.395 -3.418 -5.712 132 HA SER 1 HA SER 1 -13.689 -0.817 -6.177 133 HB2 SER 1 HB2 SER 1 -12.801 -0.137 -3.882 134 HB3 SER 1 HB1 SER 1 -14.237 -1.154 -3.910 135 HG SER 1 HG SER 1 -11.564 -1.841 -3.331 136 HA PRO 2 HA PRO 2 -9.159 -1.219 -7.445 137 HB2 PRO 2 HB2 PRO 2 -9.480 0.176 -9.834 138 HB3 PRO 2 HB1 PRO 2 -9.603 -1.589 -9.675 139 HG2 PRO 2 HG2 PRO 2 -11.783 0.454 -9.743 140 HG3 PRO 2 HG1 PRO 2 -11.697 -1.128 -10.539 141 HD2 PRO 2 HD2 PRO 2 -13.137 -0.787 -8.307 142 HD3 PRO 2 HD1 PRO 2 -12.235 -2.292 -8.581 143 H GLU 3 HN GLU 3 -11.435 1.448 -7.348 144 HA GLU 3 HA GLU 3 -9.561 3.588 -7.430 145 HB2 GLU 3 HB2 GLU 3 -12.336 3.335 -6.262 146 HB3 GLU 3 HB1 GLU 3 -11.437 4.856 -6.327 147 HG2 GLU 3 HG2 GLU 3 -11.323 4.789 -8.715 148 HG3 GLU 3 HG1 GLU 3 -11.923 3.129 -8.759 149 H GLU 4 HN GLU 4 -10.947 1.650 -4.807 150 HA GLU 4 HA GLU 4 -9.756 3.151 -2.704 151 HB2 GLU 4 HB2 GLU 4 -10.745 0.300 -2.843 152 HB3 GLU 4 HB1 GLU 4 -10.119 1.037 -1.366 153 HG2 GLU 4 HG2 GLU 4 -11.800 2.787 -1.470 154 HG3 GLU 4 HG1 GLU 4 -12.390 2.176 -3.013 155 H ARG 5 HN ARG 5 -8.696 0.401 -4.639 156 HA ARG 5 HA ARG 5 -6.379 -0.236 -3.208 157 HB2 ARG 5 HB2 ARG 5 -7.104 -1.763 -4.840 158 HB3 ARG 5 HB1 ARG 5 -7.215 -0.529 -6.090 159 HG2 ARG 5 HG2 ARG 5 -4.489 -0.898 -4.922 160 HG3 ARG 5 HG1 ARG 5 -5.110 -2.271 -5.841 161 HD2 ARG 5 HD2 ARG 5 -5.532 -0.835 -7.787 162 HD3 ARG 5 HD1 ARG 5 -4.998 0.577 -6.892 163 HE ARG 5 HE ARG 5 -2.782 -0.102 -7.204 164 HH11 ARG 5 HH11 ARG 5 -1.203 -1.440 -8.168 165 HH12 ARG 5 HH12 ARG 5 -1.672 -2.959 -8.856 166 HH21 ARG 5 HH21 ARG 5 -5.027 -2.585 -8.049 167 HH22 ARG 5 HH22 ARG 5 -3.841 -3.608 -8.788 168 H ALA 6 HN ALA 6 -6.816 1.993 -5.969 169 HA ALA 6 HA ALA 6 -4.130 2.799 -6.123 170 HB1 ALA 6 HB1 ALA 6 -5.547 3.311 -7.956 171 HB2 ALA 6 HB2 ALA 6 -5.116 4.864 -7.240 172 HB3 ALA 6 HB3 ALA 6 -6.700 4.156 -6.925 173 H GLN 7 HN GLN 7 -6.851 4.098 -4.284 174 HA GLN 7 HA GLN 7 -5.505 6.359 -3.240 175 HB2 GLN 7 HB2 GLN 7 -7.850 4.750 -2.220 176 HB3 GLN 7 HB1 GLN 7 -7.291 6.239 -1.457 177 HG2 GLN 7 HG2 GLN 7 -7.691 7.500 -3.490 178 HG3 GLN 7 HG1 GLN 7 -8.075 6.023 -4.378 179 HE21 GLN 7 HE21 GLN 7 -9.822 8.438 -3.777 180 HE22 GLN 7 HE22 GLN 7 -11.194 7.792 -3.006 181 H LEU 8 HN LEU 8 -5.757 3.010 -2.118 182 HA LEU 8 HA LEU 8 -4.256 3.598 0.311 183 HB2 LEU 8 HB2 LEU 8 -5.696 1.258 -0.841 184 HB3 LEU 8 HB1 LEU 8 -4.384 0.911 0.285 185 HG LEU 8 HG LEU 8 -5.415 2.311 1.994 186 HD11 LEU 8 HD11 LEU 8 -6.461 4.096 0.879 187 HD12 LEU 8 HD12 LEU 8 -7.837 3.137 1.423 188 HD13 LEU 8 HD13 LEU 8 -7.294 3.031 -0.250 189 HD21 LEU 8 HD21 LEU 8 -7.614 0.619 0.802 190 HD22 LEU 8 HD22 LEU 8 -7.266 0.913 2.506 191 HD23 LEU 8 HD23 LEU 8 -6.183 -0.093 1.547 192 H CYS 9 HN CYS 9 -3.585 2.769 -2.942 193 HA CYS 9 HA CYS 9 -1.216 1.258 -2.611 194 HB2 CYS 9 HB2 CYS 9 -2.552 1.618 -4.766 195 HB3 CYS 9 HB1 CYS 9 -1.727 3.170 -4.889 196 H THR 10 HN THR 10 -1.765 4.752 -3.013 197 HA THR 10 HA THR 10 0.969 5.512 -2.924 198 HB THR 10 HB THR 10 -1.029 6.909 -3.705 199 HG1 THR 10 HG1 THR 10 1.178 7.639 -3.242 200 HG21 THR 10 HG21 THR 10 -2.324 8.091 -2.140 201 HG22 THR 10 HG22 THR 10 -1.179 7.796 -0.831 202 HG23 THR 10 HG23 THR 10 -2.205 6.489 -1.415 203 H ALA 11 HN ALA 11 -1.491 5.070 -0.431 204 HA ALA 11 HA ALA 11 -0.018 6.175 1.699 205 HB1 ALA 11 HB1 ALA 11 -1.476 4.838 3.150 206 HB2 ALA 11 HB2 ALA 11 -1.994 3.884 1.761 207 HB3 ALA 11 HB3 ALA 11 -2.409 5.595 1.860 208 H ALA 12 HN ALA 12 -0.165 2.846 0.433 209 HA ALA 12 HA ALA 12 1.640 1.752 2.330 210 HB1 ALA 12 HB1 ALA 12 0.007 0.547 0.725 211 HB2 ALA 12 HB2 ALA 12 1.570 -0.205 1.040 212 HB3 ALA 12 HB3 ALA 12 1.305 0.681 -0.462 213 H GLU 13 HN GLU 13 2.097 3.001 -0.968 214 HA GLU 13 HA GLU 13 4.885 2.459 -1.094 215 HB2 GLU 13 HB2 GLU 13 3.491 2.823 -3.094 216 HB3 GLU 13 HB1 GLU 13 3.259 4.509 -2.623 217 HG2 GLU 13 HG2 GLU 13 5.677 4.906 -2.773 218 HG3 GLU 13 HG1 GLU 13 5.948 3.210 -3.166 219 H LYS 14 HN LYS 14 3.014 5.301 -0.186 220 HA LYS 14 HA LYS 14 5.170 7.083 0.181 221 HB2 LYS 14 HB2 LYS 14 2.832 7.822 -0.001 222 HB3 LYS 14 HB1 LYS 14 2.451 7.036 1.531 223 HG2 LYS 14 HG2 LYS 14 4.087 8.499 2.684 224 HG3 LYS 14 HG1 LYS 14 4.478 9.268 1.144 225 HD2 LYS 14 HD2 LYS 14 2.135 10.036 0.941 226 HD3 LYS 14 HD1 LYS 14 1.759 9.278 2.490 227 HE2 LYS 14 HE2 LYS 14 3.418 10.716 3.608 228 HE3 LYS 14 HE1 LYS 14 3.809 11.473 2.063 229 HZ1 LYS 14 HZ1 LYS 14 1.577 11.927 3.809 230 HZ2 LYS 14 HZ2 LYS 14 1.113 11.679 2.194 231 HZ3 LYS 14 HZ3 LYS 14 2.213 12.914 2.584 232 H ALA 15 HN ALA 15 3.560 4.800 2.372 233 HA ALA 15 HA ALA 15 4.878 5.568 4.731 234 HB1 ALA 15 HB1 ALA 15 2.995 4.127 4.930 235 HB2 ALA 15 HB2 ALA 15 4.383 3.160 5.426 236 HB3 ALA 15 HB3 ALA 15 3.691 2.950 3.819 237 H ASP 16 HN ASP 16 5.764 3.299 2.186 238 HA ASP 16 HA ASP 16 8.069 2.233 3.425 239 HB2 ASP 16 HB2 ASP 16 7.014 1.226 1.433 240 HB3 ASP 16 HB1 ASP 16 7.528 2.614 0.471 241 H GLU 17 HN GLU 17 7.570 5.049 1.343 242 HA GLU 17 HA GLU 17 10.276 5.777 1.025 243 HB2 GLU 17 HB2 GLU 17 7.727 7.403 0.980 244 HB3 GLU 17 HB1 GLU 17 9.306 8.072 0.571 245 HG2 GLU 17 HG2 GLU 17 9.573 6.416 -1.216 246 HG3 GLU 17 HG1 GLU 17 8.029 5.681 -0.785 247 H LEU 18 HN LEU 18 7.888 6.580 3.511 248 HA LEU 18 HA LEU 18 9.420 8.501 4.894 249 HB2 LEU 18 HB2 LEU 18 7.242 6.639 5.810 250 HB3 LEU 18 HB1 LEU 18 7.926 7.907 6.826 251 HG LEU 18 HG LEU 18 6.691 8.396 4.098 252 HD11 LEU 18 HD11 LEU 18 5.119 7.554 5.924 253 HD12 LEU 18 HD12 LEU 18 4.710 9.112 5.208 254 HD13 LEU 18 HD13 LEU 18 5.489 9.044 6.787 255 HD21 LEU 18 HD21 LEU 18 8.024 10.271 4.447 256 HD22 LEU 18 HD22 LEU 18 7.941 10.145 6.203 257 HD23 LEU 18 HD23 LEU 18 6.572 10.786 5.296 258 H GLY 19 HN GLY 19 9.189 4.984 5.210 259 HA2 GLY 19 HA2 GLY 19 11.425 3.934 5.762 260 HA3 GLY 19 HA1 GLY 19 11.448 5.024 7.145 261 HB11 B74 100 HB11 0AA 100 1.559 -2.342 -1.222 262 HB12 B74 100 HB12 0AA 100 2.993 -3.179 -1.820 263 HG B74 100 HG 0AA 100 -0.061 -1.422 -2.709 264 HE1 B74 100 HE1 0AA 100 3.176 -3.839 -4.196 265 HE2 B74 100 HE2 0AA 100 0.935 -1.339 -6.897 266 HZ B74 100 HZ 0AA 100 2.783 -2.953 -6.486 267 HB21 B74 100 HB21 0AA 100 -1.566 -0.415 -4.280 268 HB22 B74 100 HB22 0AA 100 -1.352 -0.611 -6.022 Start of MODEL 20 1 H1 SER 1 HN SER 1 8.555 2.752 5.439 2 HA SER 1 HA SER 1 8.628 1.321 8.026 3 HB2 SER 1 HB2 SER 1 6.194 2.684 6.854 4 HB3 SER 1 HB1 SER 1 6.212 1.654 8.283 5 HG SER 1 HG SER 1 7.935 3.222 8.994 6 HA PRO 2 HA PRO 2 8.163 -1.457 4.285 7 HB2 PRO 2 HB2 PRO 2 9.598 -3.192 6.286 8 HB3 PRO 2 HB1 PRO 2 9.888 -3.001 4.542 9 HG2 PRO 2 HG2 PRO 2 11.502 -1.875 6.328 10 HG3 PRO 2 HG1 PRO 2 11.076 -1.027 4.823 11 HD2 PRO 2 HD2 PRO 2 10.076 -0.546 7.612 12 HD3 PRO 2 HD1 PRO 2 10.386 0.620 6.304 13 H GLU 3 HN GLU 3 7.713 -2.060 7.770 14 HA GLU 3 HA GLU 3 6.013 -4.319 7.552 15 HB2 GLU 3 HB2 GLU 3 6.281 -2.185 9.685 16 HB3 GLU 3 HB1 GLU 3 5.278 -3.631 9.864 17 HG2 GLU 3 HG2 GLU 3 7.158 -5.083 9.685 18 HG3 GLU 3 HG1 GLU 3 8.203 -3.770 9.118 19 H GLU 4 HN GLU 4 5.332 -0.829 7.692 20 HA GLU 4 HA GLU 4 2.486 -1.102 7.647 21 HB2 GLU 4 HB2 GLU 4 4.340 1.163 6.917 22 HB3 GLU 4 HB1 GLU 4 2.588 1.307 6.858 23 HG2 GLU 4 HG2 GLU 4 4.129 0.464 9.314 24 HG3 GLU 4 HG1 GLU 4 3.581 2.110 9.004 25 H ARG 5 HN ARG 5 4.971 -0.795 5.149 26 HA ARG 5 HA ARG 5 3.293 -0.422 2.940 27 HB2 ARG 5 HB2 ARG 5 5.624 -0.129 2.609 28 HB3 ARG 5 HB1 ARG 5 6.006 -1.710 3.288 29 HG2 ARG 5 HG2 ARG 5 4.171 -1.821 0.920 30 HG3 ARG 5 HG1 ARG 5 5.761 -1.174 0.564 31 HD2 ARG 5 HD2 ARG 5 6.827 -3.145 1.608 32 HD3 ARG 5 HD1 ARG 5 5.251 -3.803 2.006 33 HE ARG 5 HE ARG 5 5.414 -3.250 -0.788 34 HH11 ARG 5 HH11 ARG 5 5.647 -5.019 -2.189 35 HH12 ARG 5 HH12 ARG 5 6.189 -6.542 -1.568 36 HH21 ARG 5 HH21 ARG 5 6.482 -5.408 1.696 37 HH22 ARG 5 HH22 ARG 5 6.662 -6.762 0.632 38 H ALA 6 HN ALA 6 4.490 -3.430 4.450 39 HA ALA 6 HA ALA 6 3.255 -5.194 2.619 40 HB1 ALA 6 HB1 ALA 6 3.922 -5.656 5.539 41 HB2 ALA 6 HB2 ALA 6 5.050 -5.857 4.197 42 HB3 ALA 6 HB3 ALA 6 3.638 -6.906 4.327 43 H GLN 7 HN GLN 7 2.201 -3.939 5.783 44 HA GLN 7 HA GLN 7 -0.298 -5.345 5.799 45 HB2 GLN 7 HB2 GLN 7 0.650 -2.856 7.257 46 HB3 GLN 7 HB1 GLN 7 -0.899 -3.642 7.561 47 HG2 GLN 7 HG2 GLN 7 0.265 -5.741 8.124 48 HG3 GLN 7 HG1 GLN 7 1.819 -4.962 7.814 49 HE21 GLN 7 HE21 GLN 7 2.729 -4.754 9.883 50 HE22 GLN 7 HE22 GLN 7 1.944 -4.013 11.203 51 H LEU 8 HN LEU 8 0.660 -2.094 4.753 52 HA LEU 8 HA LEU 8 -1.929 -1.161 4.132 53 HB2 LEU 8 HB2 LEU 8 0.783 -0.311 3.160 54 HB3 LEU 8 HB1 LEU 8 -0.713 0.520 2.755 55 HG LEU 8 HG LEU 8 0.068 -0.020 5.625 56 HD11 LEU 8 HD11 LEU 8 0.603 2.434 3.950 57 HD12 LEU 8 HD12 LEU 8 1.831 1.339 4.569 58 HD13 LEU 8 HD13 LEU 8 0.871 2.316 5.678 59 HD21 LEU 8 HD21 LEU 8 -1.427 2.078 5.855 60 HD22 LEU 8 HD22 LEU 8 -2.195 0.531 5.573 61 HD23 LEU 8 HD23 LEU 8 -2.003 1.667 4.241 62 H CYS 9 HN CYS 9 0.532 -2.839 2.273 63 HA CYS 9 HA CYS 9 -0.689 -2.646 -0.251 64 HB2 CYS 9 HB2 CYS 9 1.405 -4.323 0.991 65 HB3 CYS 9 HB1 CYS 9 0.611 -5.070 -0.383 66 H THR 10 HN THR 10 -1.136 -4.897 2.428 67 HA THR 10 HA THR 10 -2.782 -6.789 1.117 68 HB THR 10 HB THR 10 -2.859 -5.864 3.979 69 HG1 THR 10 HG1 THR 10 -0.857 -6.657 3.541 70 HG21 THR 10 HG21 THR 10 -4.864 -7.086 3.464 71 HG22 THR 10 HG22 THR 10 -3.790 -8.158 4.361 72 HG23 THR 10 HG23 THR 10 -3.936 -8.319 2.610 73 H ALA 11 HN ALA 11 -3.572 -3.747 2.786 74 HA ALA 11 HA ALA 11 -6.394 -3.956 2.547 75 HB1 ALA 11 HB1 ALA 11 -6.445 -1.626 3.054 76 HB2 ALA 11 HB2 ALA 11 -4.826 -1.374 2.399 77 HB3 ALA 11 HB3 ALA 11 -5.040 -2.264 3.906 78 H ALA 12 HN ALA 12 -3.945 -2.508 0.384 79 HA ALA 12 HA ALA 12 -5.824 -1.638 -1.592 80 HB1 ALA 12 HB1 ALA 12 -2.951 -2.306 -2.184 81 HB2 ALA 12 HB2 ALA 12 -3.364 -0.894 -1.223 82 HB3 ALA 12 HB3 ALA 12 -3.959 -1.035 -2.874 83 H GLU 13 HN GLU 13 -3.786 -4.521 -1.235 84 HA GLU 13 HA GLU 13 -4.459 -5.714 -3.710 85 HB2 GLU 13 HB2 GLU 13 -2.504 -6.397 -2.381 86 HB3 GLU 13 HB1 GLU 13 -3.583 -7.028 -1.111 87 HG2 GLU 13 HG2 GLU 13 -4.541 -8.641 -2.707 88 HG3 GLU 13 HG1 GLU 13 -3.569 -7.969 -4.016 89 H LYS 14 HN LYS 14 -5.813 -6.045 -0.451 90 HA LYS 14 HA LYS 14 -7.727 -8.024 -1.073 91 HB2 LYS 14 HB2 LYS 14 -7.068 -7.490 1.231 92 HB3 LYS 14 HB1 LYS 14 -7.796 -5.898 1.077 93 HG2 LYS 14 HG2 LYS 14 -10.011 -6.947 0.682 94 HG3 LYS 14 HG1 LYS 14 -9.269 -8.547 0.785 95 HD2 LYS 14 HD2 LYS 14 -8.586 -8.062 3.111 96 HD3 LYS 14 HD1 LYS 14 -9.343 -6.472 2.997 97 HE2 LYS 14 HE2 LYS 14 -11.528 -7.538 2.572 98 HE3 LYS 14 HE1 LYS 14 -10.773 -9.128 2.681 99 HZ1 LYS 14 HZ1 LYS 14 -11.072 -7.107 4.823 100 HZ2 LYS 14 HZ2 LYS 14 -10.019 -8.434 4.958 101 HZ3 LYS 14 HZ3 LYS 14 -11.691 -8.686 4.785 102 H ALA 15 HN ALA 15 -7.870 -4.481 -1.058 103 HA ALA 15 HA ALA 15 -10.606 -4.218 -1.632 104 HB1 ALA 15 HB1 ALA 15 -8.367 -2.362 -2.465 105 HB2 ALA 15 HB2 ALA 15 -9.129 -2.358 -0.875 106 HB3 ALA 15 HB3 ALA 15 -10.071 -1.942 -2.307 107 H ASP 16 HN ASP 16 -7.807 -4.613 -3.724 108 HA ASP 16 HA ASP 16 -9.067 -4.130 -6.196 109 HB2 ASP 16 HB2 ASP 16 -6.618 -4.294 -5.926 110 HB3 ASP 16 HB1 ASP 16 -6.777 -6.021 -5.588 111 H GLU 17 HN GLU 17 -8.654 -7.132 -4.326 112 HA GLU 17 HA GLU 17 -9.845 -8.846 -6.215 113 HB2 GLU 17 HB2 GLU 17 -8.453 -9.526 -4.205 114 HB3 GLU 17 HB1 GLU 17 -9.877 -9.209 -3.210 115 HG2 GLU 17 HG2 GLU 17 -9.992 -11.047 -5.609 116 HG3 GLU 17 HG1 GLU 17 -9.526 -11.633 -4.018 117 H LEU 18 HN LEU 18 -11.175 -6.965 -3.535 118 HA LEU 18 HA LEU 18 -13.794 -7.999 -3.612 119 HB2 LEU 18 HB2 LEU 18 -12.721 -5.336 -2.716 120 HB3 LEU 18 HB1 LEU 18 -14.400 -5.813 -2.508 121 HG LEU 18 HG LEU 18 -12.051 -7.437 -1.480 122 HD11 LEU 18 HD11 LEU 18 -13.914 -5.740 0.178 123 HD12 LEU 18 HD12 LEU 18 -12.388 -5.111 -0.429 124 HD13 LEU 18 HD13 LEU 18 -12.397 -6.485 0.666 125 HD21 LEU 18 HD21 LEU 18 -15.051 -7.707 -1.375 126 HD22 LEU 18 HD22 LEU 18 -14.124 -8.235 0.020 127 HD23 LEU 18 HD23 LEU 18 -13.815 -8.948 -1.549 128 H GLY 19 HN GLY 19 -12.278 -5.301 -5.302 129 HA2 GLY 19 HA2 GLY 19 -13.018 -4.947 -7.633 130 HA3 GLY 19 HA1 GLY 19 -14.672 -5.146 -7.073 131 H1 SER 1 HN SER 1 -11.875 -3.233 -5.902 132 HA SER 1 HA SER 1 -13.481 -0.778 -6.247 133 HB2 SER 1 HB2 SER 1 -11.970 -1.531 -3.735 134 HB3 SER 1 HB1 SER 1 -12.778 0.004 -4.036 135 HG SER 1 HG SER 1 -14.688 -1.437 -4.456 136 HA PRO 2 HA PRO 2 -9.156 -0.613 -8.059 137 HB2 PRO 2 HB2 PRO 2 -10.755 1.226 -9.829 138 HB3 PRO 2 HB1 PRO 2 -9.516 0.028 -10.269 139 HG2 PRO 2 HG2 PRO 2 -12.093 -0.473 -10.662 140 HG3 PRO 2 HG1 PRO 2 -10.995 -1.756 -10.107 141 HD2 PRO 2 HD2 PRO 2 -13.046 -0.222 -8.547 142 HD3 PRO 2 HD1 PRO 2 -12.535 -1.918 -8.383 143 H GLU 3 HN GLU 3 -11.571 1.917 -7.396 144 HA GLU 3 HA GLU 3 -9.801 4.127 -7.295 145 HB2 GLU 3 HB2 GLU 3 -12.460 3.605 -5.945 146 HB3 GLU 3 HB1 GLU 3 -11.623 5.162 -5.893 147 HG2 GLU 3 HG2 GLU 3 -11.742 5.413 -8.266 148 HG3 GLU 3 HG1 GLU 3 -12.265 3.735 -8.478 149 H GLU 4 HN GLU 4 -10.945 1.880 -4.779 150 HA GLU 4 HA GLU 4 -9.562 3.140 -2.623 151 HB2 GLU 4 HB2 GLU 4 -10.613 0.341 -3.022 152 HB3 GLU 4 HB1 GLU 4 -9.863 0.876 -1.524 153 HG2 GLU 4 HG2 GLU 4 -12.223 2.252 -2.806 154 HG3 GLU 4 HG1 GLU 4 -12.353 1.062 -1.512 155 H ARG 5 HN ARG 5 -8.706 0.583 -4.918 156 HA ARG 5 HA ARG 5 -6.304 -0.239 -3.745 157 HB2 ARG 5 HB2 ARG 5 -7.150 -1.553 -5.525 158 HB3 ARG 5 HB1 ARG 5 -7.297 -0.158 -6.596 159 HG2 ARG 5 HG2 ARG 5 -4.513 -0.632 -5.592 160 HG3 ARG 5 HG1 ARG 5 -5.148 -1.927 -6.594 161 HD2 ARG 5 HD2 ARG 5 -5.745 -0.301 -8.361 162 HD3 ARG 5 HD1 ARG 5 -5.135 1.011 -7.374 163 HE ARG 5 HE ARG 5 -3.127 -0.986 -7.717 164 HH11 ARG 5 HH11 ARG 5 -1.425 -0.515 -9.140 165 HH12 ARG 5 HH12 ARG 5 -1.603 0.758 -10.302 166 HH21 ARG 5 HH21 ARG 5 -4.822 1.576 -9.307 167 HH22 ARG 5 HH22 ARG 5 -3.526 1.941 -10.397 168 H ALA 6 HN ALA 6 -6.947 2.343 -6.121 169 HA ALA 6 HA ALA 6 -4.262 3.157 -6.436 170 HB1 ALA 6 HB1 ALA 6 -6.789 4.810 -6.698 171 HB2 ALA 6 HB2 ALA 6 -6.089 3.813 -7.973 172 HB3 ALA 6 HB3 ALA 6 -5.210 5.218 -7.369 173 H GLN 7 HN GLN 7 -6.857 4.333 -4.301 174 HA GLN 7 HA GLN 7 -5.251 6.348 -3.039 175 HB2 GLN 7 HB2 GLN 7 -7.805 4.948 -2.182 176 HB3 GLN 7 HB1 GLN 7 -7.079 6.296 -1.306 177 HG2 GLN 7 HG2 GLN 7 -7.235 7.700 -3.333 178 HG3 GLN 7 HG1 GLN 7 -7.978 6.353 -4.201 179 HE21 GLN 7 HE21 GLN 7 -10.144 6.980 -4.444 180 HE22 GLN 7 HE22 GLN 7 -11.141 7.497 -3.161 181 H LEU 8 HN LEU 8 -6.024 2.974 -2.259 182 HA LEU 8 HA LEU 8 -4.777 2.944 0.282 183 HB2 LEU 8 HB2 LEU 8 -5.495 0.755 -1.638 184 HB3 LEU 8 HB1 LEU 8 -4.800 0.458 -0.053 185 HG LEU 8 HG LEU 8 -7.289 2.143 -0.410 186 HD11 LEU 8 HD11 LEU 8 -7.074 -0.813 0.175 187 HD12 LEU 8 HD12 LEU 8 -7.712 -0.117 -1.309 188 HD13 LEU 8 HD13 LEU 8 -8.556 0.123 0.221 189 HD21 LEU 8 HD21 LEU 8 -7.571 1.233 2.005 190 HD22 LEU 8 HD22 LEU 8 -6.443 2.542 1.725 191 HD23 LEU 8 HD23 LEU 8 -5.842 0.897 1.919 192 H CYS 9 HN CYS 9 -3.657 2.234 -2.964 193 HA CYS 9 HA CYS 9 -1.138 1.168 -2.284 194 HB2 CYS 9 HB2 CYS 9 -2.439 2.230 -4.696 195 HB3 CYS 9 HB1 CYS 9 -0.715 2.491 -4.706 196 H THR 10 HN THR 10 -2.275 4.482 -2.659 197 HA THR 10 HA THR 10 0.216 5.808 -2.627 198 HB THR 10 HB THR 10 -2.424 6.715 -1.507 199 HG1 THR 10 HG1 THR 10 -2.593 6.223 -3.680 200 HG21 THR 10 HG21 THR 10 -0.645 8.114 -0.682 201 HG22 THR 10 HG22 THR 10 -1.479 8.988 -1.966 202 HG23 THR 10 HG23 THR 10 0.072 8.210 -2.290 203 H ALA 11 HN ALA 11 -1.893 4.727 0.020 204 HA ALA 11 HA ALA 11 -0.382 5.847 2.137 205 HB1 ALA 11 HB1 ALA 11 -1.626 4.390 3.569 206 HB2 ALA 11 HB2 ALA 11 -1.930 3.251 2.256 207 HB3 ALA 11 HB3 ALA 11 -2.717 4.830 2.255 208 H ALA 12 HN ALA 12 -0.261 2.637 0.565 209 HA ALA 12 HA ALA 12 1.862 1.619 2.182 210 HB1 ALA 12 HB1 ALA 12 1.317 0.724 -0.638 211 HB2 ALA 12 HB2 ALA 12 0.201 0.336 0.662 212 HB3 ALA 12 HB3 ALA 12 1.868 -0.228 0.739 213 H GLU 13 HN GLU 13 1.743 3.209 -0.989 214 HA GLU 13 HA GLU 13 4.511 3.013 -1.559 215 HB2 GLU 13 HB2 GLU 13 2.831 3.509 -3.285 216 HB3 GLU 13 HB1 GLU 13 2.481 5.070 -2.507 217 HG2 GLU 13 HG2 GLU 13 4.794 5.801 -2.902 218 HG3 GLU 13 HG1 GLU 13 5.214 4.224 -3.567 219 H LYS 14 HN LYS 14 2.553 5.548 -0.037 220 HA LYS 14 HA LYS 14 4.637 7.416 0.327 221 HB2 LYS 14 HB2 LYS 14 2.269 8.030 0.489 222 HB3 LYS 14 HB1 LYS 14 2.102 7.035 1.929 223 HG2 LYS 14 HG2 LYS 14 3.783 8.443 3.097 224 HG3 LYS 14 HG1 LYS 14 3.982 9.411 1.632 225 HD2 LYS 14 HD2 LYS 14 1.603 10.062 1.754 226 HD3 LYS 14 HD1 LYS 14 1.417 9.098 3.219 227 HE2 LYS 14 HE2 LYS 14 3.108 10.486 4.356 228 HE3 LYS 14 HE1 LYS 14 3.307 11.448 2.891 229 HZ1 LYS 14 HZ1 LYS 14 0.916 11.236 4.624 230 HZ2 LYS 14 HZ2 LYS 14 0.844 11.881 3.054 231 HZ3 LYS 14 HZ3 LYS 14 1.809 12.625 4.238 232 H ALA 15 HN ALA 15 3.350 4.836 2.390 233 HA ALA 15 HA ALA 15 4.908 5.374 4.665 234 HB1 ALA 15 HB1 ALA 15 3.896 2.690 3.709 235 HB2 ALA 15 HB2 ALA 15 2.944 3.850 4.636 236 HB3 ALA 15 HB3 ALA 15 4.370 3.102 5.357 237 H ASP 16 HN ASP 16 5.544 3.452 1.790 238 HA ASP 16 HA ASP 16 7.929 2.216 2.639 239 HB2 ASP 16 HB2 ASP 16 6.697 1.549 0.603 240 HB3 ASP 16 HB1 ASP 16 7.148 3.075 -0.161 241 H GLU 17 HN GLU 17 7.348 5.323 0.999 242 HA GLU 17 HA GLU 17 10.056 6.024 0.665 243 HB2 GLU 17 HB2 GLU 17 8.047 7.107 -0.452 244 HB3 GLU 17 HB1 GLU 17 7.753 7.948 1.072 245 HG2 GLU 17 HG2 GLU 17 10.434 8.055 -0.321 246 HG3 GLU 17 HG1 GLU 17 9.148 9.199 -0.688 247 H LEU 18 HN LEU 18 7.743 6.598 3.285 248 HA LEU 18 HA LEU 18 9.355 8.305 4.843 249 HB2 LEU 18 HB2 LEU 18 7.140 6.410 5.596 250 HB3 LEU 18 HB1 LEU 18 7.893 7.515 6.739 251 HG LEU 18 HG LEU 18 6.635 8.399 4.121 252 HD11 LEU 18 HD11 LEU 18 5.479 8.701 6.892 253 HD12 LEU 18 HD12 LEU 18 5.031 7.382 5.820 254 HD13 LEU 18 HD13 LEU 18 4.694 9.046 5.356 255 HD21 LEU 18 HD21 LEU 18 7.972 9.793 6.435 256 HD22 LEU 18 HD22 LEU 18 6.627 10.603 5.644 257 HD23 LEU 18 HD23 LEU 18 8.040 10.151 4.712 258 H GLY 19 HN GLY 19 9.033 4.794 4.757 259 HA2 GLY 19 HA2 GLY 19 11.121 3.522 5.114 260 HA3 GLY 19 HA1 GLY 19 11.465 4.589 6.468 261 HB11 B74 100 HB11 0AA 100 1.978 -4.855 -2.600 262 HB12 B74 100 HB12 0AA 100 0.334 -4.211 -2.542 263 HG B74 100 HG 0AA 100 0.396 -1.496 -3.027 264 HE1 B74 100 HE1 0AA 100 2.811 -4.588 -4.787 265 HE2 B74 100 HE2 0AA 100 1.889 -1.036 -7.040 266 HZ B74 100 HZ 0AA 100 2.939 -3.284 -6.901 267 HB21 B74 100 HB21 0AA 100 0.615 0.680 -6.089 268 HB22 B74 100 HB22 0AA 100 0.995 0.953 -4.387
Contact the webmaster for help, if required. Thursday, March 28, 2024 1:52:38 PM GMT (wattos1)