NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
505642 | 2yth | 10187 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 13.825 -12.089 -1.755 2 HA2 GLY 1 1HA GLY 1 14.060 -11.149 -3.939 3 HA3 GLY 1 2HA GLY 1 14.068 -12.776 -4.602 4 H SER 2 H SER 2 11.811 -13.811 -3.301 5 HA SER 2 HA SER 2 9.768 -13.102 -5.030 6 HB2 SER 2 1HB SER 2 10.037 -15.128 -3.364 7 HB3 SER 2 2HB SER 2 9.080 -14.104 -2.293 8 HG SER 2 HG SER 2 8.181 -14.400 -4.911 9 H SER 3 H SER 3 7.630 -12.164 -4.457 10 HA SER 3 HA SER 3 7.695 -9.524 -3.884 11 HB2 SER 3 1HB SER 3 5.443 -11.394 -3.108 12 HB3 SER 3 2HB SER 3 5.304 -9.651 -3.335 13 HG SER 3 HG SER 3 5.654 -11.679 -5.235 14 H GLY 4 H GLY 4 7.783 -8.203 -2.145 15 HA2 GLY 4 1HA GLY 4 8.206 -9.507 0.461 16 HA3 GLY 4 2HA GLY 4 8.818 -7.924 0.005 17 H SER 5 H SER 5 7.063 -6.275 -0.496 18 HA SER 5 HA SER 5 5.250 -6.239 1.757 19 HB2 SER 5 1HB SER 5 6.139 -4.244 -0.292 20 HB3 SER 5 2HB SER 5 4.661 -3.939 0.620 21 HG SER 5 HG SER 5 5.795 -3.680 2.410 22 H SER 6 H SER 6 3.674 -7.761 1.315 23 HA SER 6 HA SER 6 2.311 -8.013 -1.136 24 HB2 SER 6 1HB SER 6 2.381 -9.707 0.752 25 HB3 SER 6 2HB SER 6 1.179 -8.714 1.577 26 HG SER 6 HG SER 6 -0.117 -9.978 0.463 27 H GLY 7 H GLY 7 0.822 -6.768 -2.056 28 HA2 GLY 7 1HA GLY 7 -0.471 -4.702 -0.402 29 HA3 GLY 7 2HA GLY 7 -0.226 -4.604 -2.140 30 H SER 8 H SER 8 -1.505 -7.345 -0.314 31 HA SER 8 HA SER 8 -4.069 -6.970 -1.719 32 HB2 SER 8 1HB SER 8 -2.745 -9.582 -0.948 33 HB3 SER 8 2HB SER 8 -4.306 -9.418 -1.752 34 HG SER 8 HG SER 8 -2.012 -9.630 -2.919 35 H GLY 9 H GLY 9 -5.071 -5.870 -0.035 36 HA2 GLY 9 1HA GLY 9 -5.550 -7.502 2.383 37 HA3 GLY 9 2HA GLY 9 -5.337 -5.759 2.455 38 H GLU 10 H GLU 10 -7.424 -5.794 3.553 39 HA GLU 10 HA GLU 10 -9.708 -6.255 1.770 40 HB2 GLU 10 1HB GLU 10 -9.528 -7.233 4.161 41 HB3 GLU 10 2HB GLU 10 -9.912 -5.603 4.696 42 HG2 GLU 10 1HG GLU 10 -11.925 -5.810 3.086 43 HG3 GLU 10 2HG GLU 10 -11.606 -7.541 3.183 44 H LYS 11 H LYS 11 -8.597 -3.853 4.160 45 HA LYS 11 HA LYS 11 -10.430 -1.851 3.534 46 HB2 LYS 11 1HB LYS 11 -7.592 -1.579 4.540 47 HB3 LYS 11 2HB LYS 11 -8.789 -0.291 4.552 48 HG2 LYS 11 1HG LYS 11 -9.173 -2.911 5.976 49 HG3 LYS 11 2HG LYS 11 -8.456 -1.485 6.731 50 HD2 LYS 11 1HD LYS 11 -10.437 -0.345 6.777 51 HD3 LYS 11 2HD LYS 11 -11.066 -1.163 5.345 52 HE2 LYS 11 1HE LYS 11 -10.636 -2.682 7.886 53 HE3 LYS 11 2HE LYS 11 -12.079 -1.691 7.680 54 HZ1 LYS 11 3HZ LYS 11 -11.705 -3.252 5.375 55 HZ2 LYS 11 1HZ LYS 11 -12.984 -3.296 6.481 56 HZ3 LYS 11 2HZ LYS 11 -11.622 -4.267 6.725 57 HA PRO 12 HA PRO 12 -9.180 -0.436 -0.448 58 HB2 PRO 12 1HB PRO 12 -10.303 2.035 -0.376 59 HB3 PRO 12 2HB PRO 12 -11.249 0.555 -0.574 60 HG2 PRO 12 1HG PRO 12 -10.768 2.178 1.894 61 HG3 PRO 12 2HG PRO 12 -12.273 1.440 1.317 62 HD2 PRO 12 1HD PRO 12 -10.754 0.322 3.260 63 HD3 PRO 12 2HD PRO 12 -11.703 -0.646 2.114 64 H PHE 13 H PHE 13 -8.628 1.632 2.371 65 HA PHE 13 HA PHE 13 -6.603 3.179 1.003 66 HB2 PHE 13 1HB PHE 13 -7.201 3.225 3.958 67 HB3 PHE 13 2HB PHE 13 -6.477 4.495 2.977 68 HD1 PHE 13 HD1 PHE 13 -7.842 5.910 1.566 69 HD2 PHE 13 HD2 PHE 13 -9.584 2.850 3.958 70 HE1 PHE 13 HE1 PHE 13 -10.062 6.915 1.229 71 HE2 PHE 13 HE2 PHE 13 -11.807 3.850 3.624 72 HZ PHE 13 HZ PHE 13 -12.049 5.884 2.258 73 H GLN 14 H GLN 14 -4.842 1.967 0.527 74 HA GLN 14 HA GLN 14 -3.470 0.678 2.793 75 HB2 GLN 14 1HB GLN 14 -3.582 -0.226 -0.087 76 HB3 GLN 14 2HB GLN 14 -2.516 -0.921 1.126 77 HG2 GLN 14 1HG GLN 14 -4.411 -1.674 2.417 78 HG3 GLN 14 2HG GLN 14 -5.520 -0.891 1.293 79 HE21 GLN 14 1HE2 GLN 14 -2.731 -3.082 1.070 80 HE22 GLN 14 2HE2 GLN 14 -3.487 -4.208 -0.000 81 H CYS 15 H CYS 15 -1.339 1.113 3.070 82 HA CYS 15 HA CYS 15 -0.244 3.442 1.976 83 HB2 CYS 15 1HB CYS 15 0.375 2.030 4.122 84 HB3 CYS 15 2HB CYS 15 1.553 1.302 3.036 85 H GLU 16 H GLU 16 2.148 3.277 1.034 86 HA GLU 16 HA GLU 16 1.980 1.518 -1.325 87 HB2 GLU 16 1HB GLU 16 1.855 4.160 -1.484 88 HB3 GLU 16 2HB GLU 16 3.604 4.021 -1.371 89 HG2 GLU 16 1HG GLU 16 3.122 4.080 -3.661 90 HG3 GLU 16 2HG GLU 16 3.467 2.390 -3.297 91 H GLU 17 H GLU 17 3.929 2.661 1.302 92 HA GLU 17 HA GLU 17 6.294 1.270 0.286 93 HB2 GLU 17 1HB GLU 17 6.496 3.580 1.231 94 HB3 GLU 17 2HB GLU 17 6.018 2.932 2.794 95 HG2 GLU 17 1HG GLU 17 8.301 2.965 2.982 96 HG3 GLU 17 2HG GLU 17 8.016 1.312 2.438 97 H CYS 18 H CYS 18 3.731 0.932 2.557 98 HA CYS 18 HA CYS 18 4.933 -1.576 3.507 99 HB2 CYS 18 1HB CYS 18 4.240 -1.179 5.758 100 HB3 CYS 18 2HB CYS 18 5.113 0.256 5.231 101 H GLY 19 H GLY 19 2.483 -0.174 1.865 102 HA2 GLY 19 1HA GLY 19 0.273 -0.711 1.434 103 HA3 GLY 19 2HA GLY 19 0.936 -2.338 1.402 104 H LYS 20 H LYS 20 0.576 -0.164 4.174 105 HA LYS 20 HA LYS 20 -0.503 -2.205 5.815 106 HB2 LYS 20 1HB LYS 20 -0.019 0.719 6.075 107 HB3 LYS 20 2HB LYS 20 -1.162 -0.011 7.194 108 HG2 LYS 20 1HG LYS 20 1.472 -1.332 6.829 109 HG3 LYS 20 2HG LYS 20 1.408 0.173 7.751 110 HD2 LYS 20 1HD LYS 20 -0.308 -0.812 9.209 111 HD3 LYS 20 2HD LYS 20 -0.205 -2.321 8.298 112 HE2 LYS 20 1HE LYS 20 1.207 -2.805 10.030 113 HE3 LYS 20 2HE LYS 20 2.354 -2.105 8.889 114 HZ1 LYS 20 3HZ LYS 20 1.614 -1.191 11.475 115 HZ2 LYS 20 1HZ LYS 20 1.357 0.019 10.321 116 HZ3 LYS 20 2HZ LYS 20 2.887 -0.681 10.484 117 H ARG 21 H ARG 21 -2.610 -1.386 7.164 118 HA ARG 21 HA ARG 21 -4.709 -0.815 5.181 119 HB2 ARG 21 1HB ARG 21 -4.778 -2.907 7.363 120 HB3 ARG 21 2HB ARG 21 -6.168 -2.431 6.396 121 HG2 ARG 21 1HG ARG 21 -5.397 -3.481 4.516 122 HG3 ARG 21 2HG ARG 21 -3.705 -3.340 4.999 123 HD2 ARG 21 1HD ARG 21 -4.164 -5.610 5.251 124 HD3 ARG 21 2HD ARG 21 -4.318 -4.968 6.886 125 HE ARG 21 HE ARG 21 -6.846 -4.850 5.860 126 HH11 ARG 21 1HH1 ARG 21 -4.472 -7.360 6.289 127 HH12 ARG 21 2HH1 ARG 21 -5.647 -8.618 6.486 128 HH21 ARG 21 1HH2 ARG 21 -8.402 -6.498 6.117 129 HH22 ARG 21 2HH2 ARG 21 -7.882 -8.127 6.387 130 H PHE 22 H PHE 22 -6.333 0.524 5.828 131 HA PHE 22 HA PHE 22 -6.619 1.238 8.627 132 HB2 PHE 22 1HB PHE 22 -6.031 3.388 6.586 133 HB3 PHE 22 2HB PHE 22 -6.246 3.596 8.321 134 HD1 PHE 22 HD1 PHE 22 -4.502 2.914 9.882 135 HD2 PHE 22 HD2 PHE 22 -3.962 2.598 5.672 136 HE1 PHE 22 HE1 PHE 22 -2.078 2.652 10.216 137 HE2 PHE 22 HE2 PHE 22 -1.538 2.334 5.999 138 HZ PHE 22 HZ PHE 22 -0.593 2.360 8.273 139 H THR 23 H THR 23 -8.545 2.446 9.068 140 HA THR 23 HA THR 23 -10.715 1.718 7.349 141 HB THR 23 HB THR 23 -12.161 2.787 8.999 142 HG1 THR 23 HG1 THR 23 -11.304 4.469 9.962 143 HG21 THR 23 3HG2 THR 23 -10.124 0.806 9.696 144 HG22 THR 23 1HG2 THR 23 -11.869 0.772 9.949 145 HG23 THR 23 2HG2 THR 23 -10.828 1.620 11.093 146 H GLN 24 H GLN 24 -9.582 4.885 8.549 147 HA GLN 24 HA GLN 24 -10.943 6.166 6.294 148 HB2 GLN 24 1HB GLN 24 -9.862 7.208 8.904 149 HB3 GLN 24 2HB GLN 24 -10.325 8.288 7.596 150 HG2 GLN 24 1HG GLN 24 -12.565 7.776 7.784 151 HG3 GLN 24 2HG GLN 24 -12.252 6.233 8.577 152 HE21 GLN 24 1HE2 GLN 24 -12.944 9.525 8.993 153 HE22 GLN 24 2HE2 GLN 24 -12.841 9.578 10.716 154 H ASN 25 H ASN 25 -9.769 8.110 5.359 155 HA ASN 25 HA ASN 25 -7.230 7.213 4.361 156 HB2 ASN 25 1HB ASN 25 -7.347 9.532 3.189 157 HB3 ASN 25 2HB ASN 25 -8.499 8.284 2.722 158 HD21 ASN 25 1HD2 ASN 25 -8.057 11.371 4.144 159 HD22 ASN 25 2HD2 ASN 25 -9.727 11.747 4.381 160 H SER 26 H SER 26 -8.329 10.016 6.257 161 HA SER 26 HA SER 26 -6.100 11.467 6.618 162 HB2 SER 26 1HB SER 26 -8.153 12.048 7.758 163 HB3 SER 26 2HB SER 26 -8.038 10.617 8.782 164 HG SER 26 HG SER 26 -7.294 12.494 9.854 165 H HIS 27 H HIS 27 -6.808 8.443 8.333 166 HA HIS 27 HA HIS 27 -4.526 8.393 9.956 167 HB2 HIS 27 1HB HIS 27 -6.246 6.173 8.850 168 HB3 HIS 27 2HB HIS 27 -4.927 5.883 9.979 169 HD1 HIS 27 HD1 HIS 27 -6.575 5.027 11.780 170 HD2 HIS 27 HD2 HIS 27 -7.226 8.959 10.607 171 HE1 HIS 27 HE1 HIS 27 -8.149 5.987 13.490 172 H LEU 28 H LEU 28 -5.067 7.211 6.672 173 HA LEU 28 HA LEU 28 -2.529 5.956 6.406 174 HB2 LEU 28 1HB LEU 28 -4.244 5.224 4.963 175 HB3 LEU 28 2HB LEU 28 -4.607 6.867 4.438 176 HG LEU 28 HG LEU 28 -2.334 6.882 3.331 177 HD11 LEU 28 1HD1 LEU 28 -1.836 4.661 4.764 178 HD12 LEU 28 2HD1 LEU 28 -1.006 5.064 3.261 179 HD13 LEU 28 3HD1 LEU 28 -2.363 3.937 3.244 180 HD21 LEU 28 3HD2 LEU 28 -4.291 4.817 2.331 181 HD22 LEU 28 1HD2 LEU 28 -3.124 5.727 1.372 182 HD23 LEU 28 2HD2 LEU 28 -4.479 6.560 2.134 183 H HIS 29 H HIS 29 -3.775 8.893 4.803 184 HA HIS 29 HA HIS 29 -1.522 9.863 3.666 185 HB2 HIS 29 1HB HIS 29 -3.847 11.217 4.961 186 HB3 HIS 29 2HB HIS 29 -2.481 12.204 4.448 187 HD1 HIS 29 HD1 HIS 29 -2.863 13.161 2.215 188 HD2 HIS 29 HD2 HIS 29 -4.593 9.402 2.584 189 HE1 HIS 29 HE1 HIS 29 -3.948 12.700 -0.006 190 H SER 30 H SER 30 -2.487 10.515 7.033 191 HA SER 30 HA SER 30 -0.097 11.906 7.682 192 HB2 SER 30 1HB SER 30 -2.272 10.664 9.366 193 HB3 SER 30 2HB SER 30 -0.885 11.491 10.076 194 HG SER 30 HG SER 30 -1.510 13.371 8.997 195 H HIS 31 H HIS 31 -1.159 8.562 8.065 196 HA HIS 31 HA HIS 31 0.877 7.592 9.679 197 HB2 HIS 31 1HB HIS 31 -0.778 6.026 9.341 198 HB3 HIS 31 2HB HIS 31 -0.911 6.380 7.621 199 HD1 HIS 31 HD1 HIS 31 1.137 4.400 10.071 200 HD2 HIS 31 HD2 HIS 31 0.689 4.839 5.964 201 HE1 HIS 31 HE1 HIS 31 2.444 2.512 9.046 202 H GLN 32 H GLN 32 0.978 8.611 6.389 203 HA GLN 32 HA GLN 32 3.183 7.155 5.457 204 HB2 GLN 32 1HB GLN 32 2.346 9.964 4.716 205 HB3 GLN 32 2HB GLN 32 3.428 8.936 3.786 206 HG2 GLN 32 1HG GLN 32 1.497 7.289 3.654 207 HG3 GLN 32 2HG GLN 32 0.485 8.605 4.248 208 HE21 GLN 32 1HE2 GLN 32 0.206 7.307 1.750 209 HE22 GLN 32 2HE2 GLN 32 0.488 8.479 0.512 210 H ARG 33 H ARG 33 3.005 9.500 7.878 211 HA ARG 33 HA ARG 33 5.439 10.854 7.614 212 HB2 ARG 33 1HB ARG 33 3.682 10.185 9.952 213 HB3 ARG 33 2HB ARG 33 5.237 10.963 10.212 214 HG2 ARG 33 1HG ARG 33 4.580 12.850 8.883 215 HG3 ARG 33 2HG ARG 33 3.074 12.051 8.426 216 HD2 ARG 33 1HD ARG 33 2.604 11.956 10.953 217 HD3 ARG 33 2HD ARG 33 3.886 13.159 11.092 218 HE ARG 33 HE ARG 33 1.224 13.606 10.206 219 HH11 ARG 33 1HH1 ARG 33 4.519 14.612 9.706 220 HH12 ARG 33 2HH1 ARG 33 4.088 16.195 9.149 221 HH21 ARG 33 1HH2 ARG 33 0.644 15.687 9.474 222 HH22 ARG 33 2HH2 ARG 33 1.884 16.805 9.018 223 H VAL 34 H VAL 34 4.691 7.666 8.834 224 HA VAL 34 HA VAL 34 7.101 7.155 10.199 225 HB VAL 34 HB VAL 34 6.510 4.852 10.168 226 HG11 VAL 34 1HG1 VAL 34 4.902 5.374 11.608 227 HG12 VAL 34 2HG1 VAL 34 4.564 6.882 10.757 228 HG13 VAL 34 3HG1 VAL 34 3.763 5.391 10.262 229 HG21 VAL 34 3HG2 VAL 34 4.878 3.881 8.680 230 HG22 VAL 34 1HG2 VAL 34 4.536 5.458 7.970 231 HG23 VAL 34 2HG2 VAL 34 6.112 4.704 7.726 232 H HIS 35 H HIS 35 6.462 7.526 6.893 233 HA HIS 35 HA HIS 35 8.948 6.117 6.177 234 HB2 HIS 35 1HB HIS 35 6.733 6.917 4.285 235 HB3 HIS 35 2HB HIS 35 8.088 5.841 3.956 236 HD1 HIS 35 HD1 HIS 35 8.047 3.584 5.572 237 HD2 HIS 35 HD2 HIS 35 4.468 5.597 4.936 238 HE1 HIS 35 HE1 HIS 35 6.236 1.934 6.145 239 H THR 36 H THR 36 8.436 8.930 7.210 240 HA THR 36 HA THR 36 8.709 10.924 5.383 241 HB THR 36 HB THR 36 10.456 11.881 7.150 242 HG1 THR 36 HG1 THR 36 9.930 10.872 9.216 243 HG21 THR 36 3HG2 THR 36 8.695 13.015 8.021 244 HG22 THR 36 1HG2 THR 36 7.761 11.551 8.323 245 HG23 THR 36 2HG2 THR 36 7.827 12.235 6.699 246 H GLY 37 H GLY 37 10.620 12.137 4.642 247 HA2 GLY 37 1HA GLY 37 13.050 12.089 4.276 248 HA3 GLY 37 2HA GLY 37 12.908 10.346 4.100 249 H GLU 38 H GLU 38 11.531 9.589 2.263 250 HA GLU 38 HA GLU 38 12.471 10.614 -0.155 251 HB2 GLU 38 1HB GLU 38 11.389 8.307 0.439 252 HB3 GLU 38 2HB GLU 38 9.889 9.100 -0.023 253 HG2 GLU 38 1HG GLU 38 11.166 9.725 -2.182 254 HG3 GLU 38 2HG GLU 38 12.265 8.433 -1.703 255 H LYS 39 H LYS 39 12.080 12.646 -0.783 256 HA LYS 39 HA LYS 39 9.279 13.563 -0.801 257 HB2 LYS 39 1HB LYS 39 10.715 14.820 0.787 258 HB3 LYS 39 2HB LYS 39 11.761 15.273 -0.552 259 HG2 LYS 39 1HG LYS 39 10.396 17.131 -0.221 260 HG3 LYS 39 2HG LYS 39 9.678 16.304 -1.605 261 HD2 LYS 39 1HD LYS 39 7.828 16.789 -0.295 262 HD3 LYS 39 2HD LYS 39 8.205 15.132 0.180 263 HE2 LYS 39 1HE LYS 39 9.182 15.824 2.204 264 HE3 LYS 39 2HE LYS 39 9.294 17.501 1.672 265 HZ1 LYS 39 3HZ LYS 39 7.277 16.372 3.164 266 HZ2 LYS 39 1HZ LYS 39 6.602 16.597 1.629 267 HZ3 LYS 39 2HZ LYS 39 7.276 17.909 2.457 268 HA PRO 40 HA PRO 40 10.795 13.292 -5.178 269 HB2 PRO 40 1HB PRO 40 8.520 12.163 -6.138 270 HB3 PRO 40 2HB PRO 40 9.845 11.218 -5.449 271 HG2 PRO 40 1HG PRO 40 7.276 12.083 -4.180 272 HG3 PRO 40 2HG PRO 40 8.094 10.513 -4.090 273 HD2 PRO 40 1HD PRO 40 8.248 12.351 -2.108 274 HD3 PRO 40 2HD PRO 40 9.578 11.237 -2.482 275 H SER 41 H SER 41 10.728 15.421 -5.729 276 HA SER 41 HA SER 41 8.380 17.025 -5.546 277 HB2 SER 41 1HB SER 41 9.690 18.768 -6.552 278 HB3 SER 41 2HB SER 41 10.751 17.885 -5.455 279 HG SER 41 HG SER 41 11.164 16.621 -7.569 280 H GLY 42 H GLY 42 9.307 14.653 -7.715 281 HA2 GLY 42 1HA GLY 42 7.508 15.766 -9.779 282 HA3 GLY 42 2HA GLY 42 8.951 14.848 -10.183 283 HA PRO 43 HA PRO 43 5.110 12.100 -9.780 284 HB2 PRO 43 1HB PRO 43 4.835 11.484 -12.410 285 HB3 PRO 43 2HB PRO 43 4.032 12.868 -11.658 286 HG2 PRO 43 1HG PRO 43 6.541 12.791 -13.290 287 HG3 PRO 43 2HG PRO 43 5.200 13.949 -13.354 288 HD2 PRO 43 1HD PRO 43 7.527 14.484 -12.077 289 HD3 PRO 43 2HD PRO 43 5.966 15.130 -11.529 290 H SER 44 H SER 44 5.005 9.791 -10.410 291 HA SER 44 HA SER 44 7.714 8.680 -10.731 292 HB2 SER 44 1HB SER 44 7.001 6.776 -9.427 293 HB3 SER 44 2HB SER 44 6.576 8.240 -8.542 294 HG SER 44 HG SER 44 4.461 7.968 -9.109 295 H SER 45 H SER 45 8.006 6.831 -12.025 296 HA SER 45 HA SER 45 6.150 6.687 -14.254 297 HB2 SER 45 1HB SER 45 8.941 5.710 -13.755 298 HB3 SER 45 2HB SER 45 7.995 5.012 -15.069 299 HG SER 45 HG SER 45 9.371 7.201 -15.173 300 H GLY 46 H GLY 46 7.822 4.252 -12.241 301 HA2 GLY 46 1HA GLY 46 5.381 2.597 -12.434 302 HA3 GLY 46 2HA GLY 46 6.988 1.906 -12.601 Start of MODEL 2 1 H1 GLY 1 H GLY 1 3.742 -14.423 -15.372 2 HA2 GLY 1 1HA GLY 1 4.086 -12.198 -14.736 3 HA3 GLY 1 2HA GLY 1 3.203 -11.677 -16.164 4 H SER 2 H SER 2 2.651 -13.395 -13.091 5 HA SER 2 HA SER 2 -0.124 -12.809 -13.012 6 HB2 SER 2 1HB SER 2 1.712 -13.534 -10.716 7 HB3 SER 2 2HB SER 2 -0.048 -13.652 -10.723 8 HG SER 2 HG SER 2 1.365 -15.601 -11.247 9 H SER 3 H SER 3 2.584 -11.507 -11.089 10 HA SER 3 HA SER 3 2.790 -9.583 -9.879 11 HB2 SER 3 1HB SER 3 2.812 -8.788 -12.296 12 HB3 SER 3 2HB SER 3 1.126 -8.326 -12.064 13 HG SER 3 HG SER 3 1.901 -6.558 -11.255 14 H GLY 4 H GLY 4 0.718 -11.182 -8.957 15 HA2 GLY 4 1HA GLY 4 -0.617 -10.297 -7.041 16 HA3 GLY 4 2HA GLY 4 -1.321 -9.180 -8.201 17 H SER 5 H SER 5 -3.266 -9.722 -8.902 18 HA SER 5 HA SER 5 -5.073 -10.943 -9.552 19 HB2 SER 5 1HB SER 5 -3.185 -13.298 -9.755 20 HB3 SER 5 2HB SER 5 -4.744 -13.110 -10.558 21 HG SER 5 HG SER 5 -2.285 -12.151 -11.268 22 H SER 6 H SER 6 -4.658 -10.587 -6.840 23 HA SER 6 HA SER 6 -6.315 -12.623 -5.753 24 HB2 SER 6 1HB SER 6 -4.217 -13.879 -5.675 25 HB3 SER 6 2HB SER 6 -3.438 -12.556 -4.808 26 HG SER 6 HG SER 6 -5.224 -14.473 -3.902 27 H GLY 7 H GLY 7 -7.067 -12.125 -3.640 28 HA2 GLY 7 1HA GLY 7 -7.439 -9.431 -3.094 29 HA3 GLY 7 2HA GLY 7 -7.668 -10.722 -1.924 30 H SER 8 H SER 8 -5.824 -8.024 -2.777 31 HA SER 8 HA SER 8 -3.836 -8.687 -0.704 32 HB2 SER 8 1HB SER 8 -3.513 -7.375 -3.373 33 HB3 SER 8 2HB SER 8 -2.451 -6.886 -2.053 34 HG SER 8 HG SER 8 -2.408 -9.452 -1.935 35 H GLY 9 H GLY 9 -4.949 -7.714 0.979 36 HA2 GLY 9 1HA GLY 9 -4.942 -5.777 2.358 37 HA3 GLY 9 2HA GLY 9 -4.913 -4.781 0.911 38 H GLU 10 H GLU 10 -6.898 -6.540 3.150 39 HA GLU 10 HA GLU 10 -9.354 -6.580 1.920 40 HB2 GLU 10 1HB GLU 10 -8.699 -5.992 4.809 41 HB3 GLU 10 2HB GLU 10 -10.322 -6.323 4.221 42 HG2 GLU 10 1HG GLU 10 -9.289 -8.501 3.296 43 HG3 GLU 10 2HG GLU 10 -7.980 -8.164 4.427 44 H LYS 11 H LYS 11 -8.084 -3.928 3.937 45 HA LYS 11 HA LYS 11 -10.228 -2.165 3.264 46 HB2 LYS 11 1HB LYS 11 -7.545 -1.627 4.549 47 HB3 LYS 11 2HB LYS 11 -8.841 -0.446 4.415 48 HG2 LYS 11 1HG LYS 11 -10.284 -2.046 5.713 49 HG3 LYS 11 2HG LYS 11 -8.823 -2.990 6.014 50 HD2 LYS 11 1HD LYS 11 -7.801 -0.875 6.946 51 HD3 LYS 11 2HD LYS 11 -9.415 -0.164 6.872 52 HE2 LYS 11 1HE LYS 11 -8.854 -1.080 9.101 53 HE3 LYS 11 2HE LYS 11 -10.271 -1.839 8.377 54 HZ1 LYS 11 3HZ LYS 11 -9.188 -3.804 8.089 55 HZ2 LYS 11 1HZ LYS 11 -8.372 -3.256 9.466 56 HZ3 LYS 11 2HZ LYS 11 -7.661 -3.092 7.941 57 HA PRO 12 HA PRO 12 -8.754 -0.597 -0.579 58 HB2 PRO 12 1HB PRO 12 -10.070 1.777 -0.599 59 HB3 PRO 12 2HB PRO 12 -10.876 0.229 -0.882 60 HG2 PRO 12 1HG PRO 12 -10.738 1.864 1.623 61 HG3 PRO 12 2HG PRO 12 -12.125 1.015 0.916 62 HD2 PRO 12 1HD PRO 12 -10.696 0.002 2.980 63 HD3 PRO 12 2HD PRO 12 -11.464 -1.028 1.755 64 H PHE 13 H PHE 13 -8.636 1.514 2.265 65 HA PHE 13 HA PHE 13 -6.606 3.202 1.081 66 HB2 PHE 13 1HB PHE 13 -7.475 3.230 3.966 67 HB3 PHE 13 2HB PHE 13 -6.791 4.549 3.021 68 HD1 PHE 13 HD1 PHE 13 -8.204 5.337 0.985 69 HD2 PHE 13 HD2 PHE 13 -9.757 3.108 4.262 70 HE1 PHE 13 HE1 PHE 13 -10.471 6.126 0.443 71 HE2 PHE 13 HE2 PHE 13 -12.026 3.893 3.725 72 HZ PHE 13 HZ PHE 13 -12.385 5.403 1.813 73 H GLN 14 H GLN 14 -4.739 2.081 0.787 74 HA GLN 14 HA GLN 14 -3.469 1.000 3.213 75 HB2 GLN 14 1HB GLN 14 -3.289 -0.108 0.407 76 HB3 GLN 14 2HB GLN 14 -2.349 -0.681 1.777 77 HG2 GLN 14 1HG GLN 14 -4.704 -1.018 2.864 78 HG3 GLN 14 2HG GLN 14 -5.244 -1.025 1.187 79 HE21 GLN 14 1HE2 GLN 14 -3.222 -2.303 -0.084 80 HE22 GLN 14 2HE2 GLN 14 -3.091 -3.929 0.483 81 H CYS 15 H CYS 15 -1.077 0.946 3.087 82 HA CYS 15 HA CYS 15 -0.092 3.485 2.203 83 HB2 CYS 15 1HB CYS 15 0.602 1.965 4.260 84 HB3 CYS 15 2HB CYS 15 1.753 1.315 3.098 85 H GLU 16 H GLU 16 2.292 3.324 1.193 86 HA GLU 16 HA GLU 16 2.009 1.708 -1.255 87 HB2 GLU 16 1HB GLU 16 1.974 4.358 -1.252 88 HB3 GLU 16 2HB GLU 16 3.719 4.152 -1.197 89 HG2 GLU 16 1HG GLU 16 3.583 2.754 -3.226 90 HG3 GLU 16 2HG GLU 16 1.853 3.080 -3.299 91 H GLU 17 H GLU 17 4.021 2.551 1.416 92 HA GLU 17 HA GLU 17 6.292 1.096 0.251 93 HB2 GLU 17 1HB GLU 17 6.730 3.372 1.133 94 HB3 GLU 17 2HB GLU 17 6.210 2.833 2.724 95 HG2 GLU 17 1HG GLU 17 8.465 2.631 2.944 96 HG3 GLU 17 2HG GLU 17 8.064 1.014 2.366 97 H CYS 18 H CYS 18 3.808 0.893 2.606 98 HA CYS 18 HA CYS 18 4.946 -1.642 3.567 99 HB2 CYS 18 1HB CYS 18 4.396 -1.191 5.813 100 HB3 CYS 18 2HB CYS 18 5.137 0.297 5.233 101 H GLY 19 H GLY 19 2.547 -0.250 1.884 102 HA2 GLY 19 1HA GLY 19 0.286 -0.696 1.549 103 HA3 GLY 19 2HA GLY 19 0.930 -2.328 1.438 104 H LYS 20 H LYS 20 0.238 -0.037 4.084 105 HA LYS 20 HA LYS 20 -0.640 -2.178 5.795 106 HB2 LYS 20 1HB LYS 20 -0.242 0.759 6.059 107 HB3 LYS 20 2HB LYS 20 -1.366 -0.006 7.175 108 HG2 LYS 20 1HG LYS 20 1.305 -1.251 6.815 109 HG3 LYS 20 2HG LYS 20 1.198 0.253 7.734 110 HD2 LYS 20 1HD LYS 20 -0.167 -0.702 9.367 111 HD3 LYS 20 2HD LYS 20 -0.636 -2.046 8.322 112 HE2 LYS 20 1HE LYS 20 2.203 -1.663 9.218 113 HE3 LYS 20 2HE LYS 20 1.028 -2.512 10.220 114 HZ1 LYS 20 3HZ LYS 20 0.669 -4.080 8.431 115 HZ2 LYS 20 1HZ LYS 20 2.312 -4.029 8.831 116 HZ3 LYS 20 2HZ LYS 20 1.757 -3.250 7.437 117 H ARG 21 H ARG 21 -2.774 -1.441 7.135 118 HA ARG 21 HA ARG 21 -4.883 -0.997 5.125 119 HB2 ARG 21 1HB ARG 21 -4.870 -2.940 7.439 120 HB3 ARG 21 2HB ARG 21 -6.303 -2.543 6.499 121 HG2 ARG 21 1HG ARG 21 -5.578 -3.682 4.650 122 HG3 ARG 21 2HG ARG 21 -3.874 -3.499 5.071 123 HD2 ARG 21 1HD ARG 21 -4.461 -5.792 5.382 124 HD3 ARG 21 2HD ARG 21 -4.256 -5.066 6.976 125 HE ARG 21 HE ARG 21 -6.971 -5.082 5.997 126 HH11 ARG 21 1HH1 ARG 21 -4.531 -6.791 7.798 127 HH12 ARG 21 2HH1 ARG 21 -5.670 -7.740 8.693 128 HH21 ARG 21 1HH2 ARG 21 -8.482 -6.326 7.169 129 HH22 ARG 21 2HH2 ARG 21 -7.918 -7.475 8.334 130 H PHE 22 H PHE 22 -5.924 0.832 5.512 131 HA PHE 22 HA PHE 22 -6.447 1.592 8.307 132 HB2 PHE 22 1HB PHE 22 -5.865 3.576 6.107 133 HB3 PHE 22 2HB PHE 22 -6.007 3.895 7.833 134 HD1 PHE 22 HD1 PHE 22 -4.227 3.174 9.374 135 HD2 PHE 22 HD2 PHE 22 -3.836 2.789 5.154 136 HE1 PHE 22 HE1 PHE 22 -1.797 2.882 9.629 137 HE2 PHE 22 HE2 PHE 22 -1.406 2.496 5.402 138 HZ PHE 22 HZ PHE 22 -0.384 2.541 7.642 139 H THR 23 H THR 23 -8.458 2.376 8.757 140 HA THR 23 HA THR 23 -10.513 1.869 6.811 141 HB THR 23 HB THR 23 -12.063 2.648 8.632 142 HG1 THR 23 HG1 THR 23 -10.721 2.631 10.753 143 HG21 THR 23 3HG2 THR 23 -11.368 0.272 8.332 144 HG22 THR 23 1HG2 THR 23 -11.776 0.686 9.996 145 HG23 THR 23 2HG2 THR 23 -10.086 0.543 9.512 146 H GLN 24 H GLN 24 -9.219 4.729 8.461 147 HA GLN 24 HA GLN 24 -10.844 6.439 6.716 148 HB2 GLN 24 1HB GLN 24 -10.624 6.649 9.342 149 HB3 GLN 24 2HB GLN 24 -9.163 7.536 8.926 150 HG2 GLN 24 1HG GLN 24 -10.690 9.231 9.052 151 HG3 GLN 24 2HG GLN 24 -10.752 8.848 7.332 152 HE21 GLN 24 1HE2 GLN 24 -12.528 7.664 6.532 153 HE22 GLN 24 2HE2 GLN 24 -14.029 7.619 7.385 154 H ASN 25 H ASN 25 -9.952 7.846 5.280 155 HA ASN 25 HA ASN 25 -7.456 7.301 4.175 156 HB2 ASN 25 1HB ASN 25 -7.756 9.338 2.866 157 HB3 ASN 25 2HB ASN 25 -9.278 8.457 2.972 158 HD21 ASN 25 1HD2 ASN 25 -11.004 9.384 3.941 159 HD22 ASN 25 2HD2 ASN 25 -11.011 10.996 4.565 160 H SER 26 H SER 26 -8.422 9.801 6.485 161 HA SER 26 HA SER 26 -6.101 11.295 6.593 162 HB2 SER 26 1HB SER 26 -8.057 12.024 7.788 163 HB3 SER 26 2HB SER 26 -8.037 10.583 8.804 164 HG SER 26 HG SER 26 -6.513 12.891 8.960 165 H HIS 27 H HIS 27 -6.933 8.484 8.620 166 HA HIS 27 HA HIS 27 -4.682 8.278 10.152 167 HB2 HIS 27 1HB HIS 27 -6.570 6.269 9.017 168 HB3 HIS 27 2HB HIS 27 -5.094 5.676 9.774 169 HD1 HIS 27 HD1 HIS 27 -5.490 5.059 12.122 170 HD2 HIS 27 HD2 HIS 27 -7.830 8.295 10.976 171 HE1 HIS 27 HE1 HIS 27 -6.825 5.679 14.161 172 H LEU 28 H LEU 28 -5.084 7.245 6.802 173 HA LEU 28 HA LEU 28 -2.478 6.065 6.625 174 HB2 LEU 28 1HB LEU 28 -4.050 5.162 5.155 175 HB3 LEU 28 2HB LEU 28 -4.624 6.749 4.650 176 HG LEU 28 HG LEU 28 -2.334 7.036 3.553 177 HD11 LEU 28 1HD1 LEU 28 -1.701 4.474 2.887 178 HD12 LEU 28 2HD1 LEU 28 -2.134 4.306 4.588 179 HD13 LEU 28 3HD1 LEU 28 -0.869 5.437 4.108 180 HD21 LEU 28 3HD2 LEU 28 -3.508 6.660 1.709 181 HD22 LEU 28 1HD2 LEU 28 -4.740 5.857 2.683 182 HD23 LEU 28 2HD2 LEU 28 -3.425 4.917 1.975 183 H HIS 29 H HIS 29 -3.905 8.921 5.025 184 HA HIS 29 HA HIS 29 -1.768 10.022 3.816 185 HB2 HIS 29 1HB HIS 29 -3.831 11.491 5.469 186 HB3 HIS 29 2HB HIS 29 -2.735 12.269 4.330 187 HD1 HIS 29 HD1 HIS 29 -5.949 12.095 4.183 188 HD2 HIS 29 HD2 HIS 29 -3.208 9.928 1.935 189 HE1 HIS 29 HE1 HIS 29 -7.180 11.409 2.100 190 H SER 30 H SER 30 -2.485 10.296 7.278 191 HA SER 30 HA SER 30 -0.130 11.848 7.819 192 HB2 SER 30 1HB SER 30 -2.137 12.093 9.209 193 HB3 SER 30 2HB SER 30 -2.007 10.407 9.711 194 HG SER 30 HG SER 30 -0.858 11.233 11.271 195 H HIS 31 H HIS 31 -1.112 8.478 8.307 196 HA HIS 31 HA HIS 31 1.069 7.535 9.714 197 HB2 HIS 31 1HB HIS 31 -0.624 5.970 9.480 198 HB3 HIS 31 2HB HIS 31 -0.815 6.281 7.757 199 HD1 HIS 31 HD1 HIS 31 1.205 4.293 10.191 200 HD2 HIS 31 HD2 HIS 31 0.882 4.813 6.081 201 HE1 HIS 31 HE1 HIS 31 2.536 2.420 9.170 202 H GLN 32 H GLN 32 0.797 8.313 6.318 203 HA GLN 32 HA GLN 32 2.950 6.988 5.232 204 HB2 GLN 32 1HB GLN 32 1.662 9.622 4.646 205 HB3 GLN 32 2HB GLN 32 3.144 9.191 3.805 206 HG2 GLN 32 1HG GLN 32 2.127 7.250 2.860 207 HG3 GLN 32 2HG GLN 32 0.684 7.464 3.849 208 HE21 GLN 32 1HE2 GLN 32 0.393 7.194 1.186 209 HE22 GLN 32 2HE2 GLN 32 -0.066 8.697 0.468 210 H ARG 33 H ARG 33 2.946 9.608 7.483 211 HA ARG 33 HA ARG 33 5.461 10.724 7.043 212 HB2 ARG 33 1HB ARG 33 3.845 10.381 9.567 213 HB3 ARG 33 2HB ARG 33 5.367 11.261 9.529 214 HG2 ARG 33 1HG ARG 33 4.198 12.571 7.580 215 HG3 ARG 33 2HG ARG 33 2.730 11.979 8.359 216 HD2 ARG 33 1HD ARG 33 4.911 13.392 9.872 217 HD3 ARG 33 2HD ARG 33 3.583 14.255 9.098 218 HE ARG 33 HE ARG 33 2.270 12.468 10.592 219 HH11 ARG 33 1HH1 ARG 33 4.906 14.614 11.346 220 HH12 ARG 33 2HH1 ARG 33 4.455 14.794 13.009 221 HH21 ARG 33 1HH2 ARG 33 1.666 12.697 12.780 222 HH22 ARG 33 2HH2 ARG 33 2.613 13.702 13.824 223 H VAL 34 H VAL 34 4.537 7.735 8.586 224 HA VAL 34 HA VAL 34 6.839 7.166 10.047 225 HB VAL 34 HB VAL 34 6.180 4.889 10.048 226 HG11 VAL 34 1HG1 VAL 34 3.437 5.615 9.786 227 HG12 VAL 34 2HG1 VAL 34 4.384 5.382 11.257 228 HG13 VAL 34 3HG1 VAL 34 4.316 6.970 10.493 229 HG21 VAL 34 3HG2 VAL 34 4.516 5.487 7.602 230 HG22 VAL 34 1HG2 VAL 34 6.022 4.569 7.634 231 HG23 VAL 34 2HG2 VAL 34 4.589 3.941 8.448 232 H HIS 35 H HIS 35 6.489 7.513 6.708 233 HA HIS 35 HA HIS 35 9.013 6.068 6.233 234 HB2 HIS 35 1HB HIS 35 6.938 6.669 4.127 235 HB3 HIS 35 2HB HIS 35 8.310 5.571 4.011 236 HD1 HIS 35 HD1 HIS 35 8.125 3.457 5.787 237 HD2 HIS 35 HD2 HIS 35 4.618 5.421 4.736 238 HE1 HIS 35 HE1 HIS 35 6.265 1.866 6.362 239 H THR 36 H THR 36 7.405 9.063 6.192 240 HA THR 36 HA THR 36 8.337 10.626 4.252 241 HB THR 36 HB THR 36 7.150 11.472 6.264 242 HG1 THR 36 HG1 THR 36 7.784 13.280 5.375 243 HG21 THR 36 3HG2 THR 36 9.178 10.362 7.698 244 HG22 THR 36 1HG2 THR 36 8.071 11.586 8.319 245 HG23 THR 36 2HG2 THR 36 9.651 12.061 7.694 246 H GLY 37 H GLY 37 10.214 10.973 3.268 247 HA2 GLY 37 1HA GLY 37 12.471 10.971 2.838 248 HA3 GLY 37 2HA GLY 37 12.614 11.662 4.447 249 H GLU 38 H GLU 38 12.810 8.757 2.538 250 HA GLU 38 HA GLU 38 13.541 7.138 4.842 251 HB2 GLU 38 1HB GLU 38 13.445 6.386 1.915 252 HB3 GLU 38 2HB GLU 38 13.626 5.278 3.267 253 HG2 GLU 38 1HG GLU 38 11.422 5.598 3.977 254 HG3 GLU 38 2HG GLU 38 11.232 7.059 3.010 255 H LYS 39 H LYS 39 15.556 7.014 5.545 256 HA LYS 39 HA LYS 39 17.828 7.077 5.645 257 HB2 LYS 39 1HB LYS 39 17.476 5.272 3.887 258 HB3 LYS 39 2HB LYS 39 17.811 6.510 2.682 259 HG2 LYS 39 1HG LYS 39 19.838 5.377 3.005 260 HG3 LYS 39 2HG LYS 39 20.004 6.896 3.890 261 HD2 LYS 39 1HD LYS 39 20.851 5.246 5.336 262 HD3 LYS 39 2HD LYS 39 19.230 5.599 5.941 263 HE2 LYS 39 1HE LYS 39 18.409 3.633 4.626 264 HE3 LYS 39 2HE LYS 39 20.091 3.244 4.268 265 HZ1 LYS 39 3HZ LYS 39 20.470 3.135 6.701 266 HZ2 LYS 39 1HZ LYS 39 19.400 1.956 6.130 267 HZ3 LYS 39 2HZ LYS 39 18.806 3.316 6.941 268 HA PRO 40 HA PRO 40 17.653 11.314 3.542 269 HB2 PRO 40 1HB PRO 40 17.361 12.793 5.800 270 HB3 PRO 40 2HB PRO 40 15.989 12.172 4.874 271 HG2 PRO 40 1HG PRO 40 17.241 11.082 7.365 272 HG3 PRO 40 2HG PRO 40 15.524 11.249 6.957 273 HD2 PRO 40 1HD PRO 40 16.849 8.896 6.752 274 HD3 PRO 40 2HD PRO 40 15.517 9.339 5.666 275 H SER 41 H SER 41 19.888 10.737 3.165 276 HA SER 41 HA SER 41 21.786 11.261 5.305 277 HB2 SER 41 1HB SER 41 22.097 9.343 3.729 278 HB3 SER 41 2HB SER 41 22.340 10.507 2.427 279 HG SER 41 HG SER 41 24.272 10.960 3.175 280 H GLY 42 H GLY 42 20.253 13.495 4.528 281 HA2 GLY 42 1HA GLY 42 21.528 15.683 4.604 282 HA3 GLY 42 2HA GLY 42 22.239 15.141 3.091 283 HA PRO 43 HA PRO 43 17.556 16.095 2.242 284 HB2 PRO 43 1HB PRO 43 16.300 17.566 4.147 285 HB3 PRO 43 2HB PRO 43 16.302 15.799 4.144 286 HG2 PRO 43 1HG PRO 43 18.004 17.693 5.719 287 HG3 PRO 43 2HG PRO 43 17.204 16.202 6.250 288 HD2 PRO 43 1HD PRO 43 19.840 16.302 5.639 289 HD3 PRO 43 2HD PRO 43 18.850 14.854 5.365 290 H SER 44 H SER 44 20.085 18.015 3.222 291 HA SER 44 HA SER 44 20.779 20.136 2.766 292 HB2 SER 44 1HB SER 44 20.410 20.899 0.565 293 HB3 SER 44 2HB SER 44 20.273 19.145 0.444 294 HG SER 44 HG SER 44 18.394 19.552 -0.395 295 H SER 45 H SER 45 18.771 19.990 4.695 296 HA SER 45 HA SER 45 16.880 22.128 4.106 297 HB2 SER 45 1HB SER 45 17.192 20.148 6.341 298 HB3 SER 45 2HB SER 45 16.200 21.587 6.571 299 HG SER 45 HG SER 45 15.231 19.518 5.670 300 H GLY 46 H GLY 46 16.763 24.069 5.261 301 HA2 GLY 46 1HA GLY 46 19.330 25.050 6.168 302 HA3 GLY 46 2HA GLY 46 17.861 25.993 5.970 Start of MODEL 3 1 H1 GLY 1 H GLY 1 -7.960 -12.844 16.782 2 HA2 GLY 1 1HA GLY 1 -5.982 -14.325 17.660 3 HA3 GLY 1 2HA GLY 1 -6.924 -14.237 19.142 4 H SER 2 H SER 2 -7.273 -15.060 15.697 5 HA SER 2 HA SER 2 -8.522 -17.562 16.365 6 HB2 SER 2 1HB SER 2 -10.410 -15.916 16.545 7 HB3 SER 2 2HB SER 2 -10.175 -15.538 14.838 8 HG SER 2 HG SER 2 -11.756 -17.303 15.620 9 H SER 3 H SER 3 -7.623 -18.931 14.990 10 HA SER 3 HA SER 3 -6.472 -18.033 12.511 11 HB2 SER 3 1HB SER 3 -5.372 -19.755 13.910 12 HB3 SER 3 2HB SER 3 -6.727 -20.844 13.611 13 HG SER 3 HG SER 3 -4.574 -20.389 12.086 14 H GLY 4 H GLY 4 -8.082 -17.417 11.115 15 HA2 GLY 4 1HA GLY 4 -9.877 -19.587 10.220 16 HA3 GLY 4 2HA GLY 4 -10.441 -17.932 10.389 17 H SER 5 H SER 5 -11.054 -18.355 8.095 18 HA SER 5 HA SER 5 -8.935 -17.354 6.361 19 HB2 SER 5 1HB SER 5 -9.129 -19.046 4.718 20 HB3 SER 5 2HB SER 5 -9.025 -19.915 6.249 21 HG SER 5 HG SER 5 -11.179 -20.337 6.161 22 H SER 6 H SER 6 -10.020 -17.147 4.011 23 HA SER 6 HA SER 6 -11.372 -15.697 2.856 24 HB2 SER 6 1HB SER 6 -13.584 -16.515 2.582 25 HB3 SER 6 2HB SER 6 -12.608 -17.932 2.967 26 HG SER 6 HG SER 6 -13.297 -17.522 5.213 27 H GLY 7 H GLY 7 -10.494 -14.501 5.201 28 HA2 GLY 7 1HA GLY 7 -12.537 -13.444 6.828 29 HA3 GLY 7 2HA GLY 7 -10.940 -12.743 6.607 30 H SER 8 H SER 8 -13.997 -11.900 6.522 31 HA SER 8 HA SER 8 -13.863 -10.346 4.038 32 HB2 SER 8 1HB SER 8 -16.271 -9.901 4.436 33 HB3 SER 8 2HB SER 8 -15.915 -11.626 4.347 34 HG SER 8 HG SER 8 -16.571 -11.835 6.329 35 H GLY 9 H GLY 9 -13.609 -8.190 4.031 36 HA2 GLY 9 1HA GLY 9 -14.325 -6.116 5.346 37 HA3 GLY 9 2HA GLY 9 -13.420 -6.860 6.655 38 H GLU 10 H GLU 10 -12.888 -6.176 3.192 39 HA GLU 10 HA GLU 10 -10.098 -5.603 3.712 40 HB2 GLU 10 1HB GLU 10 -10.723 -6.832 1.689 41 HB3 GLU 10 2HB GLU 10 -11.702 -5.474 1.152 42 HG2 GLU 10 1HG GLU 10 -9.565 -4.106 1.207 43 HG3 GLU 10 2HG GLU 10 -8.716 -5.642 1.371 44 H LYS 11 H LYS 11 -9.068 -3.617 3.236 45 HA LYS 11 HA LYS 11 -10.873 -1.288 3.327 46 HB2 LYS 11 1HB LYS 11 -8.123 -1.618 4.540 47 HB3 LYS 11 2HB LYS 11 -9.032 -0.113 4.522 48 HG2 LYS 11 1HG LYS 11 -10.853 -1.358 5.765 49 HG3 LYS 11 2HG LYS 11 -9.673 -2.651 5.992 50 HD2 LYS 11 1HD LYS 11 -8.165 -0.682 6.862 51 HD3 LYS 11 2HD LYS 11 -9.721 0.106 7.131 52 HE2 LYS 11 1HE LYS 11 -10.440 -1.857 8.452 53 HE3 LYS 11 2HE LYS 11 -8.837 -2.558 8.238 54 HZ1 LYS 11 3HZ LYS 11 -8.799 0.129 9.267 55 HZ2 LYS 11 1HZ LYS 11 -7.980 -1.248 9.809 56 HZ3 LYS 11 2HZ LYS 11 -9.577 -0.970 10.290 57 HA PRO 12 HA PRO 12 -9.074 -0.101 -0.530 58 HB2 PRO 12 1HB PRO 12 -9.940 2.472 -0.558 59 HB3 PRO 12 2HB PRO 12 -11.004 1.096 -0.877 60 HG2 PRO 12 1HG PRO 12 -10.640 2.664 1.647 61 HG3 PRO 12 2HG PRO 12 -12.138 2.084 0.897 62 HD2 PRO 12 1HD PRO 12 -10.969 0.818 2.986 63 HD3 PRO 12 2HD PRO 12 -11.877 -0.049 1.731 64 H PHE 13 H PHE 13 -8.722 2.084 2.256 65 HA PHE 13 HA PHE 13 -6.450 3.437 1.193 66 HB2 PHE 13 1HB PHE 13 -7.258 3.273 4.099 67 HB3 PHE 13 2HB PHE 13 -6.310 4.535 3.319 68 HD1 PHE 13 HD1 PHE 13 -7.554 5.724 1.303 69 HD2 PHE 13 HD2 PHE 13 -9.474 3.687 4.510 70 HE1 PHE 13 HE1 PHE 13 -9.609 7.012 0.886 71 HE2 PHE 13 HE2 PHE 13 -11.532 4.971 4.098 72 HZ PHE 13 HZ PHE 13 -11.602 6.635 2.284 73 H GLN 14 H GLN 14 -4.535 2.518 0.906 74 HA GLN 14 HA GLN 14 -3.374 0.946 3.072 75 HB2 GLN 14 1HB GLN 14 -3.443 -0.043 0.216 76 HB3 GLN 14 2HB GLN 14 -2.650 -0.836 1.571 77 HG2 GLN 14 1HG GLN 14 -5.076 -0.752 2.594 78 HG3 GLN 14 2HG GLN 14 -5.534 -0.659 0.895 79 HE21 GLN 14 1HE2 GLN 14 -2.987 -2.422 2.621 80 HE22 GLN 14 2HE2 GLN 14 -3.437 -3.986 2.041 81 H CYS 15 H CYS 15 -1.210 1.222 3.300 82 HA CYS 15 HA CYS 15 0.043 3.430 2.143 83 HB2 CYS 15 1HB CYS 15 0.622 2.079 4.295 84 HB3 CYS 15 2HB CYS 15 1.624 1.114 3.216 85 H GLU 16 H GLU 16 2.284 3.202 1.036 86 HA GLU 16 HA GLU 16 1.972 1.347 -1.232 87 HB2 GLU 16 1HB GLU 16 1.883 3.985 -1.481 88 HB3 GLU 16 2HB GLU 16 3.632 3.816 -1.462 89 HG2 GLU 16 1HG GLU 16 3.395 2.154 -3.324 90 HG3 GLU 16 2HG GLU 16 1.694 2.608 -3.414 91 H GLU 17 H GLU 17 4.052 2.504 1.271 92 HA GLU 17 HA GLU 17 6.349 1.059 0.172 93 HB2 GLU 17 1HB GLU 17 6.186 2.840 2.610 94 HB3 GLU 17 2HB GLU 17 7.653 2.157 1.923 95 HG2 GLU 17 1HG GLU 17 5.915 3.859 0.210 96 HG3 GLU 17 2HG GLU 17 6.948 4.622 1.417 97 H CYS 18 H CYS 18 3.883 0.807 2.548 98 HA CYS 18 HA CYS 18 5.101 -1.683 3.524 99 HB2 CYS 18 1HB CYS 18 4.644 -1.208 5.775 100 HB3 CYS 18 2HB CYS 18 5.291 0.306 5.151 101 H GLY 19 H GLY 19 2.671 -0.423 1.837 102 HA2 GLY 19 1HA GLY 19 0.408 -0.902 1.559 103 HA3 GLY 19 2HA GLY 19 1.068 -2.530 1.523 104 H LYS 20 H LYS 20 0.123 -0.057 3.911 105 HA LYS 20 HA LYS 20 -0.653 -2.148 5.780 106 HB2 LYS 20 1HB LYS 20 -0.202 0.788 5.931 107 HB3 LYS 20 2HB LYS 20 -1.335 0.087 7.079 108 HG2 LYS 20 1HG LYS 20 1.311 -1.220 6.759 109 HG3 LYS 20 2HG LYS 20 1.235 0.319 7.621 110 HD2 LYS 20 1HD LYS 20 -0.706 -1.834 8.325 111 HD3 LYS 20 2HD LYS 20 0.958 -1.958 8.902 112 HE2 LYS 20 1HE LYS 20 0.791 0.133 10.044 113 HE3 LYS 20 2HE LYS 20 -0.771 0.477 9.301 114 HZ1 LYS 20 3HZ LYS 20 -0.863 -1.998 10.666 115 HZ2 LYS 20 1HZ LYS 20 -1.788 -0.605 10.925 116 HZ3 LYS 20 2HZ LYS 20 -0.303 -0.792 11.713 117 H ARG 21 H ARG 21 -2.765 -1.242 7.107 118 HA ARG 21 HA ARG 21 -4.873 -0.755 5.116 119 HB2 ARG 21 1HB ARG 21 -4.761 -2.927 7.196 120 HB3 ARG 21 2HB ARG 21 -6.292 -2.359 6.543 121 HG2 ARG 21 1HG ARG 21 -5.922 -3.281 4.491 122 HG3 ARG 21 2HG ARG 21 -4.167 -3.162 4.632 123 HD2 ARG 21 1HD ARG 21 -4.435 -5.419 4.879 124 HD3 ARG 21 2HD ARG 21 -4.541 -4.911 6.564 125 HE ARG 21 HE ARG 21 -6.774 -5.480 6.574 126 HH11 ARG 21 1HH1 ARG 21 -5.537 -5.570 3.321 127 HH12 ARG 21 2HH1 ARG 21 -6.938 -6.355 2.671 128 HH21 ARG 21 1HH2 ARG 21 -8.624 -6.513 5.730 129 HH22 ARG 21 2HH2 ARG 21 -8.693 -6.890 4.041 130 H PHE 22 H PHE 22 -6.398 0.679 5.713 131 HA PHE 22 HA PHE 22 -6.752 1.355 8.522 132 HB2 PHE 22 1HB PHE 22 -6.096 3.496 6.491 133 HB3 PHE 22 2HB PHE 22 -6.364 3.717 8.217 134 HD1 PHE 22 HD2 PHE 22 -4.033 2.492 5.668 135 HD2 PHE 22 HD1 PHE 22 -4.651 3.219 9.817 136 HE1 PHE 22 HE2 PHE 22 -1.623 2.208 6.074 137 HE2 PHE 22 HE1 PHE 22 -2.242 2.937 10.228 138 HZ PHE 22 HZ PHE 22 -0.724 2.430 8.356 139 H THR 23 H THR 23 -8.725 2.352 8.986 140 HA THR 23 HA THR 23 -10.826 1.775 7.136 141 HB THR 23 HB THR 23 -10.989 3.321 9.730 142 HG1 THR 23 HG1 THR 23 -10.165 1.216 10.059 143 HG21 THR 23 3HG2 THR 23 -13.138 1.794 8.261 144 HG22 THR 23 1HG2 THR 23 -12.929 3.542 8.169 145 HG23 THR 23 2HG2 THR 23 -13.329 2.782 9.709 146 H GLN 24 H GLN 24 -9.496 4.784 8.492 147 HA GLN 24 HA GLN 24 -10.961 6.290 6.439 148 HB2 GLN 24 1HB GLN 24 -9.746 7.117 9.071 149 HB3 GLN 24 2HB GLN 24 -10.297 8.284 7.876 150 HG2 GLN 24 1HG GLN 24 -12.168 6.152 8.768 151 HG3 GLN 24 2HG GLN 24 -11.848 7.515 9.839 152 HE21 GLN 24 1HE2 GLN 24 -13.702 8.622 9.724 153 HE22 GLN 24 2HE2 GLN 24 -14.387 9.255 8.270 154 H ASN 25 H ASN 25 -9.877 7.955 5.261 155 HA ASN 25 HA ASN 25 -7.347 7.180 4.275 156 HB2 ASN 25 1HB ASN 25 -7.438 9.312 3.001 157 HB3 ASN 25 2HB ASN 25 -8.917 8.366 2.856 158 HD21 ASN 25 1HD2 ASN 25 -7.694 11.380 3.385 159 HD22 ASN 25 2HD2 ASN 25 -9.071 12.119 4.123 160 H SER 26 H SER 26 -8.369 9.679 6.547 161 HA SER 26 HA SER 26 -6.117 11.195 6.824 162 HB2 SER 26 1HB SER 26 -8.186 11.612 8.081 163 HB3 SER 26 2HB SER 26 -7.877 10.189 9.075 164 HG SER 26 HG SER 26 -5.721 11.468 9.365 165 H HIS 27 H HIS 27 -6.777 8.132 8.513 166 HA HIS 27 HA HIS 27 -4.467 7.936 10.011 167 HB2 HIS 27 1HB HIS 27 -6.581 6.356 9.767 168 HB3 HIS 27 2HB HIS 27 -5.507 5.466 8.692 169 HD1 HIS 27 HD1 HIS 27 -6.534 4.334 11.418 170 HD2 HIS 27 HD2 HIS 27 -2.858 6.176 10.822 171 HE1 HIS 27 HE1 HIS 27 -5.050 3.484 13.261 172 H LEU 28 H LEU 28 -4.982 7.082 6.624 173 HA LEU 28 HA LEU 28 -2.403 5.940 6.237 174 HB2 LEU 28 1HB LEU 28 -4.032 5.257 4.711 175 HB3 LEU 28 2HB LEU 28 -4.570 6.908 4.408 176 HG LEU 28 HG LEU 28 -2.286 7.254 3.303 177 HD11 LEU 28 1HD1 LEU 28 -2.348 4.262 3.059 178 HD12 LEU 28 2HD1 LEU 28 -1.393 5.091 4.288 179 HD13 LEU 28 3HD1 LEU 28 -1.071 5.379 2.578 180 HD21 LEU 28 3HD2 LEU 28 -3.146 5.861 1.248 181 HD22 LEU 28 1HD2 LEU 28 -4.023 7.284 1.810 182 HD23 LEU 28 2HD2 LEU 28 -4.582 5.672 2.256 183 H HIS 29 H HIS 29 -3.727 8.905 4.762 184 HA HIS 29 HA HIS 29 -1.530 10.071 3.770 185 HB2 HIS 29 1HB HIS 29 -3.901 11.222 5.170 186 HB3 HIS 29 2HB HIS 29 -2.572 12.302 4.760 187 HD1 HIS 29 HD1 HIS 29 -5.368 12.567 3.450 188 HD2 HIS 29 HD2 HIS 29 -2.171 10.490 1.798 189 HE1 HIS 29 HE1 HIS 29 -5.819 12.496 0.977 190 H SER 30 H SER 30 -2.500 10.393 7.183 191 HA SER 30 HA SER 30 -0.150 11.806 7.938 192 HB2 SER 30 1HB SER 30 -2.022 12.137 9.338 193 HB3 SER 30 2HB SER 30 -2.322 10.406 9.489 194 HG SER 30 HG SER 30 0.139 11.353 10.379 195 H HIS 31 H HIS 31 -1.128 8.415 8.083 196 HA HIS 31 HA HIS 31 0.957 7.390 9.602 197 HB2 HIS 31 1HB HIS 31 -0.720 5.847 9.171 198 HB3 HIS 31 2HB HIS 31 -0.798 6.254 7.460 199 HD1 HIS 31 HD1 HIS 31 0.905 4.021 9.879 200 HD2 HIS 31 HD2 HIS 31 1.166 4.987 5.847 201 HE1 HIS 31 HE1 HIS 31 2.344 2.233 8.852 202 H GLN 32 H GLN 32 0.901 8.421 6.273 203 HA GLN 32 HA GLN 32 3.164 7.139 5.286 204 HB2 GLN 32 1HB GLN 32 2.139 9.909 4.641 205 HB3 GLN 32 2HB GLN 32 3.311 9.017 3.680 206 HG2 GLN 32 1HG GLN 32 1.723 7.427 3.014 207 HG3 GLN 32 2HG GLN 32 0.581 7.926 4.261 208 HE21 GLN 32 1HE2 GLN 32 -0.129 7.687 1.596 209 HE22 GLN 32 2HE2 GLN 32 -0.493 9.255 0.967 210 H ARG 33 H ARG 33 2.878 9.773 7.516 211 HA ARG 33 HA ARG 33 5.288 11.077 7.287 212 HB2 ARG 33 1HB ARG 33 3.511 10.453 9.609 213 HB3 ARG 33 2HB ARG 33 5.080 11.187 9.913 214 HG2 ARG 33 1HG ARG 33 4.516 13.155 8.840 215 HG3 ARG 33 2HG ARG 33 3.226 12.394 7.907 216 HD2 ARG 33 1HD ARG 33 2.062 13.620 9.495 217 HD3 ARG 33 2HD ARG 33 2.110 12.006 10.202 218 HE ARG 33 HE ARG 33 4.326 13.496 11.097 219 HH11 ARG 33 1HH1 ARG 33 0.869 13.300 11.466 220 HH12 ARG 33 2HH1 ARG 33 0.873 13.946 13.074 221 HH21 ARG 33 1HH2 ARG 33 4.344 14.348 13.213 222 HH22 ARG 33 2HH2 ARG 33 2.850 14.542 14.066 223 H VAL 34 H VAL 34 4.614 7.992 8.863 224 HA VAL 34 HA VAL 34 7.046 7.572 10.141 225 HB VAL 34 HB VAL 34 6.561 5.182 10.036 226 HG11 VAL 34 1HG1 VAL 34 4.529 5.198 11.250 227 HG12 VAL 34 2HG1 VAL 34 5.306 6.749 11.571 228 HG13 VAL 34 3HG1 VAL 34 3.965 6.653 10.429 229 HG21 VAL 34 3HG2 VAL 34 4.160 4.856 8.797 230 HG22 VAL 34 1HG2 VAL 34 4.950 6.020 7.733 231 HG23 VAL 34 2HG2 VAL 34 5.722 4.472 8.076 232 H HIS 35 H HIS 35 6.181 7.237 6.769 233 HA HIS 35 HA HIS 35 8.774 6.051 6.132 234 HB2 HIS 35 1HB HIS 35 6.420 6.677 4.337 235 HB3 HIS 35 2HB HIS 35 7.876 5.813 3.854 236 HD1 HIS 35 HD1 HIS 35 8.275 3.620 5.665 237 HD2 HIS 35 HD2 HIS 35 4.427 4.934 4.812 238 HE1 HIS 35 HE1 HIS 35 6.764 1.691 6.233 239 H THR 36 H THR 36 7.947 9.000 6.874 240 HA THR 36 HA THR 36 8.288 10.851 4.989 241 HB THR 36 HB THR 36 10.039 11.937 6.686 242 HG1 THR 36 HG1 THR 36 10.180 10.905 8.547 243 HG21 THR 36 3HG2 THR 36 8.245 13.180 7.130 244 HG22 THR 36 1HG2 THR 36 7.540 11.879 8.088 245 HG23 THR 36 2HG2 THR 36 7.240 11.957 6.352 246 H GLY 37 H GLY 37 11.197 9.536 6.593 247 HA2 GLY 37 1HA GLY 37 13.148 10.517 4.992 248 HA3 GLY 37 2HA GLY 37 13.228 8.905 5.686 249 H GLU 38 H GLU 38 12.216 7.146 4.430 250 HA GLU 38 HA GLU 38 13.240 6.696 2.012 251 HB2 GLU 38 1HB GLU 38 10.587 5.869 3.136 252 HB3 GLU 38 2HB GLU 38 11.034 5.390 1.504 253 HG2 GLU 38 1HG GLU 38 12.670 4.809 3.961 254 HG3 GLU 38 2HG GLU 38 11.534 3.684 3.219 255 H LYS 39 H LYS 39 13.048 7.359 -0.043 256 HA LYS 39 HA LYS 39 11.028 9.413 -0.615 257 HB2 LYS 39 1HB LYS 39 12.481 10.223 -2.333 258 HB3 LYS 39 2HB LYS 39 13.456 9.979 -0.890 259 HG2 LYS 39 1HG LYS 39 14.105 7.740 -1.860 260 HG3 LYS 39 2HG LYS 39 13.351 8.277 -3.363 261 HD2 LYS 39 1HD LYS 39 15.431 9.942 -1.984 262 HD3 LYS 39 2HD LYS 39 15.885 8.628 -3.071 263 HE2 LYS 39 1HE LYS 39 13.958 10.781 -3.894 264 HE3 LYS 39 2HE LYS 39 15.702 10.981 -4.059 265 HZ1 LYS 39 3HZ LYS 39 14.183 9.943 -5.958 266 HZ2 LYS 39 1HZ LYS 39 14.573 8.521 -5.128 267 HZ3 LYS 39 2HZ LYS 39 15.803 9.506 -5.744 268 HA PRO 40 HA PRO 40 8.870 6.749 -3.371 269 HB2 PRO 40 1HB PRO 40 7.762 8.602 -5.017 270 HB3 PRO 40 2HB PRO 40 7.202 8.329 -3.363 271 HG2 PRO 40 1HG PRO 40 9.028 10.453 -4.418 272 HG3 PRO 40 2HG PRO 40 7.699 10.598 -3.253 273 HD2 PRO 40 1HD PRO 40 10.296 10.490 -2.494 274 HD3 PRO 40 2HD PRO 40 8.983 9.825 -1.501 275 H SER 41 H SER 41 9.929 5.520 -4.795 276 HA SER 41 HA SER 41 12.021 6.302 -6.444 277 HB2 SER 41 1HB SER 41 10.084 3.996 -6.730 278 HB3 SER 41 2HB SER 41 11.535 4.183 -7.713 279 HG SER 41 HG SER 41 12.715 3.554 -6.084 280 H GLY 42 H GLY 42 12.195 7.095 -8.480 281 HA2 GLY 42 1HA GLY 42 11.334 7.445 -10.702 282 HA3 GLY 42 2HA GLY 42 9.714 7.481 -10.021 283 HA PRO 43 HA PRO 43 11.289 11.838 -10.717 284 HB2 PRO 43 1HB PRO 43 9.243 12.620 -12.320 285 HB3 PRO 43 2HB PRO 43 10.713 11.860 -12.941 286 HG2 PRO 43 1HG PRO 43 8.035 10.638 -12.395 287 HG3 PRO 43 2HG PRO 43 9.115 10.395 -13.781 288 HD2 PRO 43 1HD PRO 43 8.951 8.629 -11.735 289 HD3 PRO 43 2HD PRO 43 10.454 8.908 -12.638 290 H SER 44 H SER 44 10.249 13.819 -10.033 291 HA SER 44 HA SER 44 8.911 13.705 -7.657 292 HB2 SER 44 1HB SER 44 8.700 15.891 -9.743 293 HB3 SER 44 2HB SER 44 8.255 16.062 -8.045 294 HG SER 44 HG SER 44 10.507 16.675 -8.872 295 H SER 45 H SER 45 6.691 14.422 -7.106 296 HA SER 45 HA SER 45 4.757 12.723 -8.074 297 HB2 SER 45 1HB SER 45 4.342 15.456 -6.837 298 HB3 SER 45 2HB SER 45 3.104 14.209 -6.987 299 HG SER 45 HG SER 45 5.217 14.407 -5.222 300 H GLY 46 H GLY 46 5.074 16.189 -8.874 301 HA2 GLY 46 1HA GLY 46 4.509 15.812 -11.620 302 HA3 GLY 46 2HA GLY 46 3.043 16.299 -10.782 Start of MODEL 4 1 H1 GLY 1 H GLY 1 -12.230 -28.019 -3.409 2 HA2 GLY 1 1HA GLY 1 -14.292 -26.209 -2.326 3 HA3 GLY 1 2HA GLY 1 -12.945 -26.859 -1.403 4 H SER 2 H SER 2 -13.290 -24.244 -1.189 5 HA SER 2 HA SER 2 -10.858 -23.154 -2.104 6 HB2 SER 2 1HB SER 2 -12.020 -23.051 -4.267 7 HB3 SER 2 2HB SER 2 -13.328 -22.130 -3.526 8 HG SER 2 HG SER 2 -12.168 -20.401 -3.738 9 H SER 3 H SER 3 -10.402 -21.145 -1.171 10 HA SER 3 HA SER 3 -12.437 -20.180 0.732 11 HB2 SER 3 1HB SER 3 -9.433 -20.132 1.103 12 HB3 SER 3 2HB SER 3 -10.644 -19.620 2.279 13 HG SER 3 HG SER 3 -10.320 -22.251 1.257 14 H GLY 4 H GLY 4 -12.333 -19.173 -1.852 15 HA2 GLY 4 1HA GLY 4 -10.974 -16.575 -1.550 16 HA3 GLY 4 2HA GLY 4 -11.469 -17.285 -3.080 17 H SER 5 H SER 5 -13.021 -16.422 0.016 18 HA SER 5 HA SER 5 -15.484 -15.753 -1.295 19 HB2 SER 5 1HB SER 5 -15.016 -16.601 1.171 20 HB3 SER 5 2HB SER 5 -14.905 -14.873 1.503 21 HG SER 5 HG SER 5 -17.101 -16.361 0.551 22 H SER 6 H SER 6 -13.061 -13.859 0.508 23 HA SER 6 HA SER 6 -14.231 -11.355 -0.228 24 HB2 SER 6 1HB SER 6 -12.983 -11.560 1.857 25 HB3 SER 6 2HB SER 6 -11.524 -11.998 0.968 26 HG SER 6 HG SER 6 -11.525 -9.790 1.528 27 H GLY 7 H GLY 7 -11.138 -12.916 -1.095 28 HA2 GLY 7 1HA GLY 7 -10.057 -12.941 -3.147 29 HA3 GLY 7 2HA GLY 7 -11.376 -11.993 -3.818 30 H SER 8 H SER 8 -11.274 -9.751 -3.783 31 HA SER 8 HA SER 8 -8.763 -8.589 -4.064 32 HB2 SER 8 1HB SER 8 -11.456 -7.339 -3.498 33 HB3 SER 8 2HB SER 8 -10.011 -6.395 -3.861 34 HG SER 8 HG SER 8 -10.632 -6.697 -5.851 35 H GLY 9 H GLY 9 -8.253 -6.453 -2.729 36 HA2 GLY 9 1HA GLY 9 -7.211 -7.224 -0.285 37 HA3 GLY 9 2HA GLY 9 -7.502 -5.556 -0.753 38 H GLU 10 H GLU 10 -7.810 -5.553 1.698 39 HA GLU 10 HA GLU 10 -10.577 -6.285 2.379 40 HB2 GLU 10 1HB GLU 10 -8.166 -5.807 4.132 41 HB3 GLU 10 2HB GLU 10 -9.796 -6.008 4.758 42 HG2 GLU 10 1HG GLU 10 -8.060 -8.017 3.378 43 HG3 GLU 10 2HG GLU 10 -8.812 -8.110 4.970 44 H LYS 11 H LYS 11 -8.170 -3.702 2.745 45 HA LYS 11 HA LYS 11 -10.384 -1.807 3.181 46 HB2 LYS 11 1HB LYS 11 -7.493 -1.585 4.038 47 HB3 LYS 11 2HB LYS 11 -8.720 -0.351 4.289 48 HG2 LYS 11 1HG LYS 11 -9.980 -2.324 5.492 49 HG3 LYS 11 2HG LYS 11 -8.342 -2.961 5.657 50 HD2 LYS 11 1HD LYS 11 -7.795 -0.558 6.511 51 HD3 LYS 11 2HD LYS 11 -9.534 -0.465 6.796 52 HE2 LYS 11 1HE LYS 11 -7.855 -2.740 7.817 53 HE3 LYS 11 2HE LYS 11 -8.078 -1.250 8.734 54 HZ1 LYS 11 3HZ LYS 11 -10.379 -2.816 7.734 55 HZ2 LYS 11 1HZ LYS 11 -10.352 -1.648 8.958 56 HZ3 LYS 11 2HZ LYS 11 -9.649 -3.163 9.220 57 HA PRO 12 HA PRO 12 -9.383 0.113 -0.651 58 HB2 PRO 12 1HB PRO 12 -10.390 2.588 -0.176 59 HB3 PRO 12 2HB PRO 12 -11.411 1.177 -0.478 60 HG2 PRO 12 1HG PRO 12 -10.667 2.454 2.125 61 HG3 PRO 12 2HG PRO 12 -12.243 1.845 1.588 62 HD2 PRO 12 1HD PRO 12 -10.623 0.439 3.241 63 HD3 PRO 12 2HD PRO 12 -11.701 -0.344 2.067 64 H PHE 13 H PHE 13 -8.660 2.006 2.277 65 HA PHE 13 HA PHE 13 -6.520 3.413 0.905 66 HB2 PHE 13 1HB PHE 13 -7.137 3.646 3.839 67 HB3 PHE 13 2HB PHE 13 -6.434 4.849 2.762 68 HD1 PHE 13 HD1 PHE 13 -7.887 5.956 1.056 69 HD2 PHE 13 HD2 PHE 13 -9.461 3.498 4.154 70 HE1 PHE 13 HE1 PHE 13 -10.113 6.945 0.706 71 HE2 PHE 13 HE2 PHE 13 -11.689 4.483 3.808 72 HZ PHE 13 HZ PHE 13 -12.017 6.208 2.082 73 H GLN 14 H GLN 14 -4.638 2.404 0.677 74 HA GLN 14 HA GLN 14 -3.473 1.074 3.015 75 HB2 GLN 14 1HB GLN 14 -3.546 -0.083 0.224 76 HB3 GLN 14 2HB GLN 14 -2.615 -0.742 1.562 77 HG2 GLN 14 1HG GLN 14 -4.798 -0.978 2.802 78 HG3 GLN 14 2HG GLN 14 -5.600 -0.605 1.278 79 HE21 GLN 14 1HE2 GLN 14 -2.942 -2.683 2.390 80 HE22 GLN 14 2HE2 GLN 14 -3.469 -4.096 1.548 81 H CYS 15 H CYS 15 -1.277 1.292 3.229 82 HA CYS 15 HA CYS 15 -0.037 3.494 2.024 83 HB2 CYS 15 1HB CYS 15 0.510 2.137 4.224 84 HB3 CYS 15 2HB CYS 15 1.616 1.276 3.158 85 H GLU 16 H GLU 16 2.265 3.193 1.001 86 HA GLU 16 HA GLU 16 1.982 1.279 -1.222 87 HB2 GLU 16 1HB GLU 16 1.915 3.913 -1.553 88 HB3 GLU 16 2HB GLU 16 3.662 3.726 -1.505 89 HG2 GLU 16 1HG GLU 16 3.687 2.384 -3.421 90 HG3 GLU 16 2HG GLU 16 1.954 2.076 -3.331 91 H GLU 17 H GLU 17 4.033 2.546 1.263 92 HA GLU 17 HA GLU 17 6.361 1.097 0.261 93 HB2 GLU 17 1HB GLU 17 6.288 2.618 2.847 94 HB3 GLU 17 2HB GLU 17 7.654 2.311 1.783 95 HG2 GLU 17 1HG GLU 17 7.300 4.487 1.281 96 HG3 GLU 17 2HG GLU 17 6.203 3.758 0.109 97 H CYS 18 H CYS 18 3.839 0.821 2.597 98 HA CYS 18 HA CYS 18 5.024 -1.697 3.540 99 HB2 CYS 18 1HB CYS 18 4.345 -1.263 5.809 100 HB3 CYS 18 2HB CYS 18 5.311 0.101 5.254 101 H GLY 19 H GLY 19 2.590 -0.331 1.896 102 HA2 GLY 19 1HA GLY 19 0.321 -0.787 1.613 103 HA3 GLY 19 2HA GLY 19 0.981 -2.409 1.463 104 H LYS 20 H LYS 20 -0.110 -0.082 3.922 105 HA LYS 20 HA LYS 20 -0.887 -2.328 5.639 106 HB2 LYS 20 1HB LYS 20 -0.157 0.506 6.103 107 HB3 LYS 20 2HB LYS 20 -1.397 -0.159 7.158 108 HG2 LYS 20 1HG LYS 20 0.338 -2.119 7.412 109 HG3 LYS 20 2HG LYS 20 1.481 -0.863 6.929 110 HD2 LYS 20 1HD LYS 20 1.493 -0.623 9.219 111 HD3 LYS 20 2HD LYS 20 0.250 0.543 8.761 112 HE2 LYS 20 1HE LYS 20 -0.647 -0.669 10.573 113 HE3 LYS 20 2HE LYS 20 -1.433 -1.314 9.132 114 HZ1 LYS 20 3HZ LYS 20 0.032 -3.196 9.172 115 HZ2 LYS 20 1HZ LYS 20 -0.695 -3.046 10.693 116 HZ3 LYS 20 2HZ LYS 20 0.908 -2.557 10.470 117 H ARG 21 H ARG 21 -2.910 -1.415 7.100 118 HA ARG 21 HA ARG 21 -5.007 -0.665 5.173 119 HB2 ARG 21 1HB ARG 21 -5.253 -2.684 7.410 120 HB3 ARG 21 2HB ARG 21 -6.547 -2.185 6.329 121 HG2 ARG 21 1HG ARG 21 -5.739 -3.392 4.573 122 HG3 ARG 21 2HG ARG 21 -4.066 -3.280 5.123 123 HD2 ARG 21 1HD ARG 21 -4.293 -5.034 6.599 124 HD3 ARG 21 2HD ARG 21 -6.036 -4.813 6.754 125 HE ARG 21 HE ARG 21 -5.578 -5.576 4.139 126 HH11 ARG 21 1HH1 ARG 21 -5.071 -6.905 7.316 127 HH12 ARG 21 2HH1 ARG 21 -5.231 -8.550 6.796 128 HH21 ARG 21 1HH2 ARG 21 -5.791 -7.737 3.442 129 HH22 ARG 21 2HH2 ARG 21 -5.639 -9.022 4.592 130 H PHE 22 H PHE 22 -6.420 0.870 5.812 131 HA PHE 22 HA PHE 22 -6.556 1.617 8.632 132 HB2 PHE 22 1HB PHE 22 -6.003 3.654 6.467 133 HB3 PHE 22 2HB PHE 22 -6.144 3.961 8.195 134 HD1 PHE 22 HD2 PHE 22 -4.026 2.584 5.545 135 HD2 PHE 22 HD1 PHE 22 -4.341 3.453 9.700 136 HE1 PHE 22 HE2 PHE 22 -1.602 2.248 5.796 137 HE2 PHE 22 HE1 PHE 22 -1.917 3.119 9.957 138 HZ PHE 22 HZ PHE 22 -0.544 2.514 8.004 139 H THR 23 H THR 23 -8.644 1.536 9.103 140 HA THR 23 HA THR 23 -10.809 1.289 7.551 141 HB THR 23 HB THR 23 -12.085 2.687 9.319 142 HG1 THR 23 HG1 THR 23 -9.738 3.534 9.897 143 HG21 THR 23 3HG2 THR 23 -12.257 0.817 10.631 144 HG22 THR 23 1HG2 THR 23 -10.519 0.523 10.632 145 HG23 THR 23 2HG2 THR 23 -11.482 0.110 9.214 146 H GLN 24 H GLN 24 -9.196 4.348 8.254 147 HA GLN 24 HA GLN 24 -10.826 5.600 6.144 148 HB2 GLN 24 1HB GLN 24 -9.985 6.677 8.817 149 HB3 GLN 24 2HB GLN 24 -10.318 7.769 7.479 150 HG2 GLN 24 1HG GLN 24 -12.334 5.698 8.187 151 HG3 GLN 24 2HG GLN 24 -12.181 7.132 9.200 152 HE21 GLN 24 1HE2 GLN 24 -13.200 8.917 8.592 153 HE22 GLN 24 2HE2 GLN 24 -13.932 9.180 7.049 154 H ASN 25 H ASN 25 -9.741 7.548 5.177 155 HA ASN 25 HA ASN 25 -7.099 6.811 4.343 156 HB2 ASN 25 1HB ASN 25 -7.321 9.098 3.108 157 HB3 ASN 25 2HB ASN 25 -8.332 7.747 2.606 158 HD21 ASN 25 1HD2 ASN 25 -8.244 10.905 3.894 159 HD22 ASN 25 2HD2 ASN 25 -9.949 11.136 4.052 160 H SER 26 H SER 26 -8.486 9.540 6.148 161 HA SER 26 HA SER 26 -6.459 11.217 6.567 162 HB2 SER 26 1HB SER 26 -8.564 11.505 7.731 163 HB3 SER 26 2HB SER 26 -8.251 10.085 8.728 164 HG SER 26 HG SER 26 -7.610 11.727 9.985 165 H HIS 27 H HIS 27 -6.798 8.148 8.331 166 HA HIS 27 HA HIS 27 -4.523 8.327 9.913 167 HB2 HIS 27 1HB HIS 27 -6.452 6.517 9.751 168 HB3 HIS 27 2HB HIS 27 -5.266 5.677 8.756 169 HD1 HIS 27 HD1 HIS 27 -6.393 5.253 11.892 170 HD2 HIS 27 HD2 HIS 27 -2.585 6.182 10.513 171 HE1 HIS 27 HE1 HIS 27 -4.822 4.536 13.720 172 H LEU 28 H LEU 28 -4.873 7.036 6.628 173 HA LEU 28 HA LEU 28 -2.217 6.162 6.323 174 HB2 LEU 28 1HB LEU 28 -3.785 5.339 4.787 175 HB3 LEU 28 2HB LEU 28 -4.366 6.954 4.387 176 HG LEU 28 HG LEU 28 -2.147 7.373 3.286 177 HD11 LEU 28 1HD1 LEU 28 -0.720 5.534 2.759 178 HD12 LEU 28 2HD1 LEU 28 -1.828 4.387 3.511 179 HD13 LEU 28 3HD1 LEU 28 -0.956 5.552 4.507 180 HD21 LEU 28 3HD2 LEU 28 -3.847 5.120 2.221 181 HD22 LEU 28 1HD2 LEU 28 -2.705 6.076 1.275 182 HD23 LEU 28 2HD2 LEU 28 -4.125 6.846 1.984 183 H HIS 29 H HIS 29 -3.786 9.187 5.288 184 HA HIS 29 HA HIS 29 -1.767 10.483 4.029 185 HB2 HIS 29 1HB HIS 29 -3.703 11.633 6.046 186 HB3 HIS 29 2HB HIS 29 -2.692 12.611 4.987 187 HD1 HIS 29 HD1 HIS 29 -5.768 12.775 4.858 188 HD2 HIS 29 HD2 HIS 29 -3.448 10.328 2.430 189 HE1 HIS 29 HE1 HIS 29 -7.167 12.332 2.815 190 H SER 30 H SER 30 -2.293 10.667 7.555 191 HA SER 30 HA SER 30 0.200 11.956 8.036 192 HB2 SER 30 1HB SER 30 -1.950 11.950 9.494 193 HB3 SER 30 2HB SER 30 -1.319 10.435 10.140 194 HG SER 30 HG SER 30 0.426 12.603 10.017 195 H HIS 31 H HIS 31 -0.958 8.631 8.515 196 HA HIS 31 HA HIS 31 1.224 7.475 9.695 197 HB2 HIS 31 1HB HIS 31 -0.518 5.989 9.440 198 HB3 HIS 31 2HB HIS 31 -0.834 6.478 7.778 199 HD1 HIS 31 HD1 HIS 31 1.244 4.151 9.825 200 HD2 HIS 31 HD2 HIS 31 0.670 5.130 5.828 201 HE1 HIS 31 HE1 HIS 31 2.394 2.337 8.516 202 H GLN 32 H GLN 32 0.855 8.457 6.354 203 HA GLN 32 HA GLN 32 2.957 7.098 5.166 204 HB2 GLN 32 1HB GLN 32 1.649 9.738 4.637 205 HB3 GLN 32 2HB GLN 32 3.086 9.290 3.728 206 HG2 GLN 32 1HG GLN 32 1.784 7.089 3.269 207 HG3 GLN 32 2HG GLN 32 0.375 8.051 3.712 208 HE21 GLN 32 1HE2 GLN 32 -0.565 8.154 1.736 209 HE22 GLN 32 2HE2 GLN 32 0.134 8.956 0.375 210 H ARG 33 H ARG 33 2.995 9.975 7.177 211 HA ARG 33 HA ARG 33 5.623 10.813 6.675 212 HB2 ARG 33 1HB ARG 33 3.787 11.137 9.037 213 HB3 ARG 33 2HB ARG 33 5.417 11.796 9.045 214 HG2 ARG 33 1HG ARG 33 4.857 13.074 6.996 215 HG3 ARG 33 2HG ARG 33 3.197 12.489 7.136 216 HD2 ARG 33 1HD ARG 33 3.192 14.619 8.133 217 HD3 ARG 33 2HD ARG 33 3.207 13.475 9.476 218 HE ARG 33 HE ARG 33 5.828 14.335 8.693 219 HH11 ARG 33 1HH1 ARG 33 3.029 15.119 10.608 220 HH12 ARG 33 2HH1 ARG 33 3.909 16.106 11.727 221 HH21 ARG 33 1HH2 ARG 33 6.998 15.632 10.160 222 HH22 ARG 33 2HH2 ARG 33 6.167 16.398 11.471 223 H VAL 34 H VAL 34 4.493 8.013 8.179 224 HA VAL 34 HA VAL 34 6.521 7.615 10.123 225 HB VAL 34 HB VAL 34 4.259 6.384 9.861 226 HG11 VAL 34 1HG1 VAL 34 4.863 5.639 7.512 227 HG12 VAL 34 2HG1 VAL 34 5.944 4.468 8.271 228 HG13 VAL 34 3HG1 VAL 34 4.210 4.402 8.587 229 HG21 VAL 34 3HG2 VAL 34 6.768 5.645 11.034 230 HG22 VAL 34 1HG2 VAL 34 5.132 5.367 11.632 231 HG23 VAL 34 2HG2 VAL 34 5.886 4.197 10.548 232 H HIS 35 H HIS 35 6.580 7.541 6.745 233 HA HIS 35 HA HIS 35 9.033 5.909 6.750 234 HB2 HIS 35 1HB HIS 35 7.253 6.477 4.375 235 HB3 HIS 35 2HB HIS 35 8.594 5.338 4.452 236 HD1 HIS 35 HD1 HIS 35 8.177 3.293 6.234 237 HD2 HIS 35 HD2 HIS 35 4.837 5.359 4.880 238 HE1 HIS 35 HE1 HIS 35 6.217 1.793 6.717 239 H THR 36 H THR 36 8.309 8.947 7.044 240 HA THR 36 HA THR 36 9.122 10.579 5.102 241 HB THR 36 HB THR 36 10.610 11.728 6.997 242 HG1 THR 36 HG1 THR 36 10.360 9.752 8.314 243 HG21 THR 36 3HG2 THR 36 7.622 11.529 6.775 244 HG22 THR 36 1HG2 THR 36 8.685 12.839 6.263 245 HG23 THR 36 2HG2 THR 36 8.382 12.569 7.979 246 H GLY 37 H GLY 37 10.719 10.605 3.669 247 HA2 GLY 37 1HA GLY 37 13.430 10.569 4.224 248 HA3 GLY 37 2HA GLY 37 12.989 8.902 3.885 249 H GLU 38 H GLU 38 11.568 8.704 1.822 250 HA GLU 38 HA GLU 38 13.143 9.523 -0.359 251 HB2 GLU 38 1HB GLU 38 11.413 7.563 -0.100 252 HB3 GLU 38 2HB GLU 38 10.275 8.751 -0.721 253 HG2 GLU 38 1HG GLU 38 11.077 7.443 -2.545 254 HG3 GLU 38 2HG GLU 38 11.752 9.065 -2.686 255 H LYS 39 H LYS 39 13.196 11.357 -1.471 256 HA LYS 39 HA LYS 39 10.911 13.204 -1.235 257 HB2 LYS 39 1HB LYS 39 12.536 15.048 -1.516 258 HB3 LYS 39 2HB LYS 39 12.838 14.098 -0.067 259 HG2 LYS 39 1HG LYS 39 14.961 14.265 -0.842 260 HG3 LYS 39 2HG LYS 39 14.469 12.802 -1.699 261 HD2 LYS 39 1HD LYS 39 14.317 13.877 -3.723 262 HD3 LYS 39 2HD LYS 39 13.983 15.446 -2.986 263 HE2 LYS 39 1HE LYS 39 16.153 15.653 -3.834 264 HE3 LYS 39 2HE LYS 39 16.385 15.343 -2.114 265 HZ1 LYS 39 3HZ LYS 39 16.476 12.876 -2.969 266 HZ2 LYS 39 1HZ LYS 39 17.850 13.863 -2.988 267 HZ3 LYS 39 2HZ LYS 39 16.963 13.622 -4.407 268 HA PRO 40 HA PRO 40 10.522 12.964 -5.615 269 HB2 PRO 40 1HB PRO 40 9.186 15.287 -6.046 270 HB3 PRO 40 2HB PRO 40 8.428 13.863 -5.326 271 HG2 PRO 40 1HG PRO 40 9.519 16.308 -3.988 272 HG3 PRO 40 2HG PRO 40 8.015 15.429 -3.657 273 HD2 PRO 40 1HD PRO 40 10.241 15.127 -2.146 274 HD3 PRO 40 2HD PRO 40 9.088 13.806 -2.421 275 H SER 41 H SER 41 11.519 13.694 -7.458 276 HA SER 41 HA SER 41 13.837 15.318 -7.137 277 HB2 SER 41 1HB SER 41 13.758 13.451 -8.742 278 HB3 SER 41 2HB SER 41 12.528 14.305 -9.675 279 HG SER 41 HG SER 41 14.743 14.542 -10.438 280 H GLY 42 H GLY 42 13.178 17.363 -6.471 281 HA2 GLY 42 1HA GLY 42 13.074 19.591 -7.427 282 HA3 GLY 42 2HA GLY 42 11.919 18.973 -8.599 283 HA PRO 43 HA PRO 43 9.528 19.252 -4.402 284 HB2 PRO 43 1HB PRO 43 10.812 20.481 -2.350 285 HB3 PRO 43 2HB PRO 43 10.906 18.739 -2.636 286 HG2 PRO 43 1HG PRO 43 12.860 20.886 -3.367 287 HG3 PRO 43 2HG PRO 43 13.167 19.279 -2.682 288 HD2 PRO 43 1HD PRO 43 13.482 19.826 -5.316 289 HD3 PRO 43 2HD PRO 43 12.967 18.232 -4.726 290 H SER 44 H SER 44 8.160 20.926 -3.781 291 HA SER 44 HA SER 44 8.987 23.682 -4.095 292 HB2 SER 44 1HB SER 44 7.021 22.369 -5.968 293 HB3 SER 44 2HB SER 44 7.018 24.109 -5.681 294 HG SER 44 HG SER 44 8.451 24.082 -7.231 295 H SER 45 H SER 45 7.068 25.176 -3.665 296 HA SER 45 HA SER 45 5.063 23.950 -1.920 297 HB2 SER 45 1HB SER 45 6.691 24.553 -0.306 298 HB3 SER 45 2HB SER 45 7.032 26.087 -1.107 299 HG SER 45 HG SER 45 5.213 25.543 0.789 300 H GLY 46 H GLY 46 3.200 25.258 -1.554 301 HA2 GLY 46 1HA GLY 46 1.743 27.035 -1.965 302 HA3 GLY 46 2HA GLY 46 2.975 27.781 -2.972 Start of MODEL 5 1 H1 GLY 1 H GLY 1 -6.938 -20.955 -7.814 2 HA2 GLY 1 1HA GLY 1 -5.424 -18.432 -7.967 3 HA3 GLY 1 2HA GLY 1 -7.041 -18.527 -8.649 4 H SER 2 H SER 2 -5.600 -19.697 -5.607 5 HA SER 2 HA SER 2 -7.937 -18.923 -4.128 6 HB2 SER 2 1HB SER 2 -6.587 -19.703 -2.150 7 HB3 SER 2 2HB SER 2 -6.783 -20.910 -3.420 8 HG SER 2 HG SER 2 -4.701 -20.615 -4.034 9 H SER 3 H SER 3 -8.213 -17.217 -2.770 10 HA SER 3 HA SER 3 -6.818 -14.844 -3.241 11 HB2 SER 3 1HB SER 3 -9.034 -14.681 -2.388 12 HB3 SER 3 2HB SER 3 -8.647 -15.684 -0.990 13 HG SER 3 HG SER 3 -8.736 -13.282 -0.726 14 H GLY 4 H GLY 4 -6.804 -16.773 -0.232 15 HA2 GLY 4 1HA GLY 4 -5.139 -17.139 1.310 16 HA3 GLY 4 2HA GLY 4 -3.989 -16.679 0.064 17 H SER 5 H SER 5 -5.334 -15.835 3.012 18 HA SER 5 HA SER 5 -3.760 -13.464 3.198 19 HB2 SER 5 1HB SER 5 -5.576 -12.434 1.994 20 HB3 SER 5 2HB SER 5 -6.768 -13.178 3.060 21 HG SER 5 HG SER 5 -4.824 -11.613 4.276 22 H SER 6 H SER 6 -3.538 -12.731 5.321 23 HA SER 6 HA SER 6 -4.427 -14.648 7.330 24 HB2 SER 6 1HB SER 6 -2.010 -13.834 7.101 25 HB3 SER 6 2HB SER 6 -2.574 -12.311 7.788 26 HG SER 6 HG SER 6 -3.217 -13.436 9.636 27 H GLY 7 H GLY 7 -6.643 -13.980 7.377 28 HA2 GLY 7 1HA GLY 7 -7.981 -12.919 9.147 29 HA3 GLY 7 2HA GLY 7 -7.030 -11.465 8.881 30 H SER 8 H SER 8 -9.877 -11.642 8.815 31 HA SER 8 HA SER 8 -10.460 -11.251 5.959 32 HB2 SER 8 1HB SER 8 -12.420 -11.602 8.240 33 HB3 SER 8 2HB SER 8 -12.801 -11.574 6.518 34 HG SER 8 HG SER 8 -12.679 -13.705 7.235 35 H GLY 9 H GLY 9 -9.691 -9.153 5.721 36 HA2 GLY 9 1HA GLY 9 -11.480 -7.067 6.220 37 HA3 GLY 9 2HA GLY 9 -10.263 -7.023 7.487 38 H GLU 10 H GLU 10 -10.991 -6.311 4.213 39 HA GLU 10 HA GLU 10 -8.228 -5.370 3.799 40 HB2 GLU 10 1HB GLU 10 -10.195 -6.643 1.958 41 HB3 GLU 10 2HB GLU 10 -9.117 -5.425 1.292 42 HG2 GLU 10 1HG GLU 10 -7.189 -6.686 1.927 43 HG3 GLU 10 2HG GLU 10 -8.179 -7.840 2.819 44 H LYS 11 H LYS 11 -8.199 -3.260 4.249 45 HA LYS 11 HA LYS 11 -10.486 -1.570 3.740 46 HB2 LYS 11 1HB LYS 11 -7.856 -1.270 5.096 47 HB3 LYS 11 2HB LYS 11 -8.613 0.191 4.476 48 HG2 LYS 11 1HG LYS 11 -9.494 0.184 6.564 49 HG3 LYS 11 2HG LYS 11 -10.713 -0.798 5.749 50 HD2 LYS 11 1HD LYS 11 -8.350 -2.178 6.915 51 HD3 LYS 11 2HD LYS 11 -9.586 -1.569 8.019 52 HE2 LYS 11 1HE LYS 11 -11.237 -2.767 6.411 53 HE3 LYS 11 2HE LYS 11 -9.809 -3.657 5.886 54 HZ1 LYS 11 3HZ LYS 11 -9.967 -3.562 8.720 55 HZ2 LYS 11 1HZ LYS 11 -9.894 -4.908 7.698 56 HZ3 LYS 11 2HZ LYS 11 -11.388 -4.208 8.070 57 HA PRO 12 HA PRO 12 -9.347 -0.058 -0.222 58 HB2 PRO 12 1HB PRO 12 -10.320 2.474 -0.099 59 HB3 PRO 12 2HB PRO 12 -11.359 1.051 -0.238 60 HG2 PRO 12 1HG PRO 12 -10.648 2.647 2.193 61 HG3 PRO 12 2HG PRO 12 -12.224 1.996 1.703 62 HD2 PRO 12 1HD PRO 12 -10.666 0.794 3.564 63 HD3 PRO 12 2HD PRO 12 -11.732 -0.119 2.476 64 H PHE 13 H PHE 13 -8.555 2.032 2.531 65 HA PHE 13 HA PHE 13 -6.499 3.421 1.045 66 HB2 PHE 13 1HB PHE 13 -7.007 3.558 4.018 67 HB3 PHE 13 2HB PHE 13 -6.192 4.748 3.008 68 HD1 PHE 13 HD1 PHE 13 -7.603 5.867 1.167 69 HD2 PHE 13 HD2 PHE 13 -9.261 3.779 4.484 70 HE1 PHE 13 HE1 PHE 13 -9.733 7.055 0.845 71 HE2 PHE 13 HE2 PHE 13 -11.394 4.963 4.167 72 HZ PHE 13 HZ PHE 13 -11.633 6.603 2.346 73 H GLN 14 H GLN 14 -4.768 2.204 0.555 74 HA GLN 14 HA GLN 14 -3.445 0.779 2.769 75 HB2 GLN 14 1HB GLN 14 -3.663 0.006 -0.139 76 HB3 GLN 14 2HB GLN 14 -2.512 -0.734 0.966 77 HG2 GLN 14 1HG GLN 14 -4.513 -1.308 2.421 78 HG3 GLN 14 2HG GLN 14 -5.506 -0.869 1.032 79 HE21 GLN 14 1HE2 GLN 14 -2.775 -2.921 1.957 80 HE22 GLN 14 2HE2 GLN 14 -3.170 -4.226 0.896 81 H CYS 15 H CYS 15 -1.229 0.964 2.952 82 HA CYS 15 HA CYS 15 -0.068 3.349 1.945 83 HB2 CYS 15 1HB CYS 15 0.448 2.008 4.127 84 HB3 CYS 15 2HB CYS 15 1.564 1.113 3.102 85 H GLU 16 H GLU 16 2.196 3.269 0.924 86 HA GLU 16 HA GLU 16 2.122 1.367 -1.325 87 HB2 GLU 16 1HB GLU 16 2.736 4.273 -1.171 88 HB3 GLU 16 2HB GLU 16 3.661 3.313 -2.317 89 HG2 GLU 16 1HG GLU 16 0.679 3.672 -2.221 90 HG3 GLU 16 2HG GLU 16 1.794 4.245 -3.460 91 H GLU 17 H GLU 17 3.983 2.659 1.272 92 HA GLU 17 HA GLU 17 6.451 1.443 0.286 93 HB2 GLU 17 1HB GLU 17 5.886 3.177 2.695 94 HB3 GLU 17 2HB GLU 17 7.464 2.500 2.320 95 HG2 GLU 17 1HG GLU 17 5.907 4.446 0.634 96 HG3 GLU 17 2HG GLU 17 7.341 4.798 1.596 97 H CYS 18 H CYS 18 3.920 0.946 2.600 98 HA CYS 18 HA CYS 18 5.217 -1.556 3.428 99 HB2 CYS 18 1HB CYS 18 4.602 -1.239 5.722 100 HB3 CYS 18 2HB CYS 18 5.457 0.209 5.201 101 H GLY 19 H GLY 19 2.680 -0.176 1.924 102 HA2 GLY 19 1HA GLY 19 0.431 -0.713 1.656 103 HA3 GLY 19 2HA GLY 19 1.144 -2.301 1.416 104 H LYS 20 H LYS 20 -0.147 -0.131 3.900 105 HA LYS 20 HA LYS 20 -0.753 -2.482 5.560 106 HB2 LYS 20 1HB LYS 20 -0.113 0.352 6.156 107 HB3 LYS 20 2HB LYS 20 -1.300 -0.419 7.200 108 HG2 LYS 20 1HG LYS 20 0.494 -2.314 7.344 109 HG3 LYS 20 2HG LYS 20 1.594 -1.026 6.847 110 HD2 LYS 20 1HD LYS 20 0.832 0.340 8.740 111 HD3 LYS 20 2HD LYS 20 -0.244 -0.966 9.241 112 HE2 LYS 20 1HE LYS 20 1.694 -1.139 10.589 113 HE3 LYS 20 2HE LYS 20 1.800 -2.433 9.397 114 HZ1 LYS 20 3HZ LYS 20 3.897 -1.554 9.309 115 HZ2 LYS 20 1HZ LYS 20 3.385 0.030 9.611 116 HZ3 LYS 20 2HZ LYS 20 3.149 -0.658 8.084 117 H ARG 21 H ARG 21 -2.784 -1.753 7.079 118 HA ARG 21 HA ARG 21 -4.939 -1.064 5.190 119 HB2 ARG 21 1HB ARG 21 -4.873 -3.081 7.428 120 HB3 ARG 21 2HB ARG 21 -6.381 -2.496 6.740 121 HG2 ARG 21 1HG ARG 21 -6.064 -3.588 4.757 122 HG3 ARG 21 2HG ARG 21 -4.306 -3.570 4.903 123 HD2 ARG 21 1HD ARG 21 -6.184 -5.258 6.553 124 HD3 ARG 21 2HD ARG 21 -5.247 -5.827 5.172 125 HE ARG 21 HE ARG 21 -3.595 -4.633 7.167 126 HH11 ARG 21 1HH1 ARG 21 -5.302 -7.545 6.315 127 HH12 ARG 21 2HH1 ARG 21 -4.261 -8.580 7.236 128 HH21 ARG 21 1HH2 ARG 21 -2.218 -5.984 8.383 129 HH22 ARG 21 2HH2 ARG 21 -2.508 -7.691 8.412 130 H PHE 22 H PHE 22 -6.424 0.430 5.794 131 HA PHE 22 HA PHE 22 -6.604 1.308 8.551 132 HB2 PHE 22 1HB PHE 22 -5.887 3.315 6.410 133 HB3 PHE 22 2HB PHE 22 -6.040 3.606 8.140 134 HD1 PHE 22 HD2 PHE 22 -3.942 2.180 5.502 135 HD2 PHE 22 HD1 PHE 22 -4.286 2.993 9.666 136 HE1 PHE 22 HE2 PHE 22 -1.539 1.736 5.785 137 HE2 PHE 22 HE1 PHE 22 -1.883 2.551 9.955 138 HZ PHE 22 HZ PHE 22 -0.506 1.920 8.013 139 H THR 23 H THR 23 -8.563 2.183 9.046 140 HA THR 23 HA THR 23 -10.548 2.187 6.889 141 HB THR 23 HB THR 23 -11.274 2.433 9.786 142 HG1 THR 23 HG1 THR 23 -10.007 0.646 9.905 143 HG21 THR 23 3HG2 THR 23 -12.555 1.383 7.284 144 HG22 THR 23 1HG2 THR 23 -13.152 2.602 8.409 145 HG23 THR 23 2HG2 THR 23 -13.144 0.901 8.875 146 H GLN 24 H GLN 24 -8.732 4.396 7.165 147 HA GLN 24 HA GLN 24 -10.635 6.532 7.159 148 HB2 GLN 24 1HB GLN 24 -8.836 6.139 9.496 149 HB3 GLN 24 2HB GLN 24 -9.061 7.782 8.912 150 HG2 GLN 24 1HG GLN 24 -11.608 7.080 9.012 151 HG3 GLN 24 2HG GLN 24 -10.990 5.944 10.210 152 HE21 GLN 24 1HE2 GLN 24 -11.789 9.195 9.516 153 HE22 GLN 24 2HE2 GLN 24 -11.403 9.860 11.063 154 H ASN 25 H ASN 25 -10.013 7.417 5.297 155 HA ASN 25 HA ASN 25 -7.644 7.299 3.991 156 HB2 ASN 25 1HB ASN 25 -8.393 9.016 2.627 157 HB3 ASN 25 2HB ASN 25 -9.899 8.482 3.368 158 HD21 ASN 25 1HD2 ASN 25 -7.808 11.071 2.834 159 HD22 ASN 25 2HD2 ASN 25 -8.582 12.230 3.855 160 H SER 26 H SER 26 -8.509 9.645 6.496 161 HA SER 26 HA SER 26 -6.219 11.244 6.352 162 HB2 SER 26 1HB SER 26 -8.185 10.642 8.542 163 HB3 SER 26 2HB SER 26 -6.773 11.647 8.865 164 HG SER 26 HG SER 26 -9.057 12.363 7.739 165 H HIS 27 H HIS 27 -6.899 8.447 8.445 166 HA HIS 27 HA HIS 27 -4.581 8.338 9.903 167 HB2 HIS 27 1HB HIS 27 -6.331 6.149 8.805 168 HB3 HIS 27 2HB HIS 27 -4.924 5.782 9.798 169 HD1 HIS 27 HD1 HIS 27 -5.938 5.069 11.957 170 HD2 HIS 27 HD2 HIS 27 -7.614 8.590 10.522 171 HE1 HIS 27 HE1 HIS 27 -7.474 5.874 13.778 172 H LEU 28 H LEU 28 -5.109 7.202 6.602 173 HA LEU 28 HA LEU 28 -2.589 5.960 6.279 174 HB2 LEU 28 1HB LEU 28 -4.189 5.309 4.732 175 HB3 LEU 28 2HB LEU 28 -4.697 6.966 4.413 176 HG LEU 28 HG LEU 28 -2.538 7.326 3.217 177 HD11 LEU 28 1HD1 LEU 28 -1.073 5.730 4.076 178 HD12 LEU 28 2HD1 LEU 28 -1.442 5.138 2.457 179 HD13 LEU 28 3HD1 LEU 28 -2.228 4.415 3.860 180 HD21 LEU 28 3HD2 LEU 28 -4.194 5.054 2.128 181 HD22 LEU 28 1HD2 LEU 28 -3.219 6.198 1.205 182 HD23 LEU 28 2HD2 LEU 28 -4.656 6.755 2.063 183 H HIS 29 H HIS 29 -3.775 9.089 5.034 184 HA HIS 29 HA HIS 29 -1.442 10.048 3.948 185 HB2 HIS 29 1HB HIS 29 -3.797 11.381 5.225 186 HB3 HIS 29 2HB HIS 29 -2.404 12.359 4.770 187 HD1 HIS 29 HD1 HIS 29 -2.040 12.811 2.290 188 HD2 HIS 29 HD2 HIS 29 -5.208 10.232 3.048 189 HE1 HIS 29 HE1 HIS 29 -3.259 12.581 0.102 190 H SER 30 H SER 30 -2.545 10.451 7.307 191 HA SER 30 HA SER 30 -0.176 11.805 8.136 192 HB2 SER 30 1HB SER 30 -1.070 11.600 10.388 193 HB3 SER 30 2HB SER 30 -2.369 12.053 9.284 194 HG SER 30 HG SER 30 -2.252 9.405 9.365 195 H HIS 31 H HIS 31 -0.959 8.534 7.604 196 HA HIS 31 HA HIS 31 1.007 7.470 9.445 197 HB2 HIS 31 1HB HIS 31 -0.699 5.942 9.260 198 HB3 HIS 31 2HB HIS 31 -1.005 6.326 7.569 199 HD1 HIS 31 HD1 HIS 31 0.893 4.034 9.763 200 HD2 HIS 31 HD2 HIS 31 0.710 4.989 5.724 201 HE1 HIS 31 HE1 HIS 31 2.117 2.184 8.579 202 H GLN 32 H GLN 32 0.852 8.494 6.159 203 HA GLN 32 HA GLN 32 2.943 6.972 5.060 204 HB2 GLN 32 1HB GLN 32 1.723 9.627 4.376 205 HB3 GLN 32 2HB GLN 32 3.140 9.052 3.509 206 HG2 GLN 32 1HG GLN 32 1.961 7.112 2.745 207 HG3 GLN 32 2HG GLN 32 0.568 7.512 3.748 208 HE21 GLN 32 1HE2 GLN 32 -0.411 7.227 1.537 209 HE22 GLN 32 2HE2 GLN 32 -0.544 8.643 0.556 210 H ARG 33 H ARG 33 2.937 9.747 7.144 211 HA ARG 33 HA ARG 33 5.569 10.651 6.649 212 HB2 ARG 33 1HB ARG 33 3.817 10.916 9.097 213 HB3 ARG 33 2HB ARG 33 5.346 11.758 8.879 214 HG2 ARG 33 1HG ARG 33 4.314 12.698 6.737 215 HG3 ARG 33 2HG ARG 33 2.775 12.129 7.387 216 HD2 ARG 33 1HD ARG 33 3.309 13.431 9.477 217 HD3 ARG 33 2HD ARG 33 4.661 14.141 8.595 218 HE ARG 33 HE ARG 33 2.520 14.592 6.983 219 HH11 ARG 33 1HH1 ARG 33 3.236 15.268 10.322 220 HH12 ARG 33 2HH1 ARG 33 2.258 16.698 10.378 221 HH21 ARG 33 1HH2 ARG 33 1.229 16.472 7.044 222 HH22 ARG 33 2HH2 ARG 33 1.116 17.381 8.513 223 H VAL 34 H VAL 34 4.334 7.937 8.334 224 HA VAL 34 HA VAL 34 6.261 7.493 10.289 225 HB VAL 34 HB VAL 34 4.092 6.161 9.721 226 HG11 VAL 34 1HG1 VAL 34 4.988 5.483 7.470 227 HG12 VAL 34 2HG1 VAL 34 6.107 4.416 8.321 228 HG13 VAL 34 3HG1 VAL 34 4.366 4.166 8.463 229 HG21 VAL 34 3HG2 VAL 34 4.933 5.392 11.662 230 HG22 VAL 34 1HG2 VAL 34 5.483 4.037 10.676 231 HG23 VAL 34 2HG2 VAL 34 6.587 5.360 11.052 232 H HIS 35 H HIS 35 6.509 7.296 6.863 233 HA HIS 35 HA HIS 35 9.091 5.902 7.076 234 HB2 HIS 35 1HB HIS 35 7.654 6.411 4.487 235 HB3 HIS 35 2HB HIS 35 8.838 5.164 4.866 236 HD1 HIS 35 HD1 HIS 35 7.937 3.218 6.509 237 HD2 HIS 35 HD2 HIS 35 5.056 5.629 4.736 238 HE1 HIS 35 HE1 HIS 35 5.773 1.958 6.737 239 H THR 36 H THR 36 8.376 8.826 7.518 240 HA THR 36 HA THR 36 9.373 10.415 5.452 241 HB THR 36 HB THR 36 8.185 11.399 7.329 242 HG1 THR 36 HG1 THR 36 10.177 12.447 6.177 243 HG21 THR 36 3HG2 THR 36 8.663 10.964 9.464 244 HG22 THR 36 1HG2 THR 36 10.340 11.462 9.251 245 HG23 THR 36 2HG2 THR 36 9.861 9.804 8.892 246 H GLY 37 H GLY 37 11.405 11.387 5.106 247 HA2 GLY 37 1HA GLY 37 13.695 10.515 6.647 248 HA3 GLY 37 2HA GLY 37 13.622 9.855 5.020 249 H GLU 38 H GLU 38 12.696 11.951 3.548 250 HA GLU 38 HA GLU 38 15.033 13.629 3.444 251 HB2 GLU 38 1HB GLU 38 13.650 12.666 1.468 252 HB3 GLU 38 2HB GLU 38 12.579 14.030 1.760 253 HG2 GLU 38 1HG GLU 38 14.768 15.428 1.617 254 HG3 GLU 38 2HG GLU 38 15.393 14.009 0.778 255 H LYS 39 H LYS 39 15.228 15.723 4.021 256 HA LYS 39 HA LYS 39 13.027 16.889 5.544 257 HB2 LYS 39 1HB LYS 39 14.685 18.457 6.394 258 HB3 LYS 39 2HB LYS 39 15.261 16.805 6.575 259 HG2 LYS 39 1HG LYS 39 17.147 17.773 5.767 260 HG3 LYS 39 2HG LYS 39 16.386 17.319 4.241 261 HD2 LYS 39 1HD LYS 39 15.302 19.676 4.379 262 HD3 LYS 39 2HD LYS 39 16.604 20.016 5.522 263 HE2 LYS 39 1HE LYS 39 17.204 18.795 2.856 264 HE3 LYS 39 2HE LYS 39 16.947 20.533 3.002 265 HZ1 LYS 39 3HZ LYS 39 18.871 20.817 4.127 266 HZ2 LYS 39 1HZ LYS 39 19.317 19.421 3.282 267 HZ3 LYS 39 2HZ LYS 39 18.802 19.308 4.889 268 HA PRO 40 HA PRO 40 11.883 19.806 2.465 269 HB2 PRO 40 1HB PRO 40 11.024 21.855 4.025 270 HB3 PRO 40 2HB PRO 40 10.115 20.352 3.827 271 HG2 PRO 40 1HG PRO 40 11.925 21.190 6.059 272 HG3 PRO 40 2HG PRO 40 10.349 20.382 6.141 273 HD2 PRO 40 1HD PRO 40 12.687 19.044 6.410 274 HD3 PRO 40 2HD PRO 40 11.246 18.310 5.678 275 H SER 41 H SER 41 13.178 20.999 1.230 276 HA SER 41 HA SER 41 15.558 22.200 2.189 277 HB2 SER 41 1HB SER 41 15.928 22.908 -0.063 278 HB3 SER 41 2HB SER 41 15.144 21.332 -0.158 279 HG SER 41 HG SER 41 14.051 22.607 -1.564 280 H GLY 42 H GLY 42 16.136 24.453 2.126 281 HA2 GLY 42 1HA GLY 42 14.355 26.122 3.485 282 HA3 GLY 42 2HA GLY 42 15.815 26.660 2.667 283 HA PRO 43 HA PRO 43 11.715 27.784 0.389 284 HB2 PRO 43 1HB PRO 43 11.042 30.120 1.598 285 HB3 PRO 43 2HB PRO 43 10.413 28.552 2.120 286 HG2 PRO 43 1HG PRO 43 12.659 30.169 3.264 287 HG3 PRO 43 2HG PRO 43 11.373 29.286 4.107 288 HD2 PRO 43 1HD PRO 43 13.878 28.298 3.831 289 HD3 PRO 43 2HD PRO 43 12.441 27.257 3.877 290 H SER 44 H SER 44 12.923 28.271 -1.402 291 HA SER 44 HA SER 44 14.056 30.985 -1.498 292 HB2 SER 44 1HB SER 44 15.279 28.428 -2.538 293 HB3 SER 44 2HB SER 44 15.789 30.019 -3.100 294 HG SER 44 HG SER 44 16.151 30.494 -0.806 295 H SER 45 H SER 45 12.169 31.736 -2.500 296 HA SER 45 HA SER 45 11.201 30.514 -4.921 297 HB2 SER 45 1HB SER 45 9.587 31.590 -3.487 298 HB3 SER 45 2HB SER 45 10.487 33.105 -3.530 299 HG SER 45 HG SER 45 9.069 33.473 -5.078 300 H GLY 46 H GLY 46 11.400 31.265 -7.010 301 HA2 GLY 46 1HA GLY 46 13.568 33.223 -7.416 302 HA3 GLY 46 2HA GLY 46 13.149 31.939 -8.540 Start of MODEL 6 1 H1 GLY 1 H GLY 1 -9.517 -10.357 5.458 2 HA2 GLY 1 1HA GLY 1 -9.264 -13.237 4.940 3 HA3 GLY 1 2HA GLY 1 -8.160 -12.486 6.083 4 H SER 2 H SER 2 -8.813 -13.483 7.930 5 HA SER 2 HA SER 2 -11.500 -12.782 8.879 6 HB2 SER 2 1HB SER 2 -11.827 -15.008 9.816 7 HB3 SER 2 2HB SER 2 -11.544 -15.131 8.080 8 HG SER 2 HG SER 2 -9.304 -15.273 9.713 9 H SER 3 H SER 3 -11.048 -11.406 10.480 10 HA SER 3 HA SER 3 -9.624 -12.355 12.793 11 HB2 SER 3 1HB SER 3 -7.685 -11.589 11.642 12 HB3 SER 3 2HB SER 3 -8.498 -10.120 11.103 13 HG SER 3 HG SER 3 -7.654 -10.795 13.719 14 H GLY 4 H GLY 4 -10.743 -11.680 14.493 15 HA2 GLY 4 1HA GLY 4 -12.762 -9.657 14.226 16 HA3 GLY 4 2HA GLY 4 -12.364 -10.549 15.688 17 H SER 5 H SER 5 -11.009 -8.022 13.574 18 HA SER 5 HA SER 5 -10.548 -6.328 15.873 19 HB2 SER 5 1HB SER 5 -8.162 -6.067 15.534 20 HB3 SER 5 2HB SER 5 -8.517 -7.777 15.775 21 HG SER 5 HG SER 5 -7.445 -6.517 13.617 22 H SER 6 H SER 6 -9.523 -4.204 15.147 23 HA SER 6 HA SER 6 -11.076 -2.831 13.435 24 HB2 SER 6 1HB SER 6 -8.241 -2.485 14.276 25 HB3 SER 6 2HB SER 6 -8.818 -1.483 12.944 26 HG SER 6 HG SER 6 -9.830 -0.316 14.353 27 H GLY 7 H GLY 7 -11.718 -3.663 11.518 28 HA2 GLY 7 1HA GLY 7 -11.116 -3.403 9.132 29 HA3 GLY 7 2HA GLY 7 -9.595 -4.189 9.528 30 H SER 8 H SER 8 -13.104 -4.715 9.495 31 HA SER 8 HA SER 8 -12.829 -7.572 9.628 32 HB2 SER 8 1HB SER 8 -15.273 -7.597 9.301 33 HB3 SER 8 2HB SER 8 -14.806 -6.461 10.566 34 HG SER 8 HG SER 8 -15.840 -5.977 8.021 35 H GLY 9 H GLY 9 -11.471 -8.034 7.844 36 HA2 GLY 9 1HA GLY 9 -11.836 -9.225 5.731 37 HA3 GLY 9 2HA GLY 9 -12.877 -7.894 5.249 38 H GLU 10 H GLU 10 -12.003 -6.097 4.322 39 HA GLU 10 HA GLU 10 -9.101 -5.789 4.289 40 HB2 GLU 10 1HB GLU 10 -9.036 -5.581 1.846 41 HB3 GLU 10 2HB GLU 10 -9.567 -7.182 2.340 42 HG2 GLU 10 1HG GLU 10 -11.850 -6.642 1.838 43 HG3 GLU 10 2HG GLU 10 -11.420 -4.966 1.502 44 H LYS 11 H LYS 11 -8.403 -3.699 3.516 45 HA LYS 11 HA LYS 11 -10.522 -1.659 3.710 46 HB2 LYS 11 1HB LYS 11 -7.695 -1.664 4.747 47 HB3 LYS 11 2HB LYS 11 -8.594 -0.168 4.523 48 HG2 LYS 11 1HG LYS 11 -9.421 -2.465 6.287 49 HG3 LYS 11 2HG LYS 11 -8.697 -0.950 6.830 50 HD2 LYS 11 1HD LYS 11 -10.633 0.250 5.796 51 HD3 LYS 11 2HD LYS 11 -11.373 -1.323 5.490 52 HE2 LYS 11 1HE LYS 11 -11.172 -1.777 7.955 53 HE3 LYS 11 2HE LYS 11 -10.695 -0.091 8.155 54 HZ1 LYS 11 3HZ LYS 11 -13.273 -1.059 7.041 55 HZ2 LYS 11 1HZ LYS 11 -12.815 0.566 7.160 56 HZ3 LYS 11 2HZ LYS 11 -13.043 -0.353 8.561 57 HA PRO 12 HA PRO 12 -9.363 -0.303 -0.314 58 HB2 PRO 12 1HB PRO 12 -10.275 2.251 -0.189 59 HB3 PRO 12 2HB PRO 12 -11.348 0.854 -0.333 60 HG2 PRO 12 1HG PRO 12 -10.604 2.428 2.102 61 HG3 PRO 12 2HG PRO 12 -12.193 1.817 1.608 62 HD2 PRO 12 1HD PRO 12 -10.669 0.575 3.470 63 HD3 PRO 12 2HD PRO 12 -11.754 -0.311 2.379 64 H PHE 13 H PHE 13 -8.658 1.988 2.325 65 HA PHE 13 HA PHE 13 -6.497 3.204 0.869 66 HB2 PHE 13 1HB PHE 13 -7.135 3.500 3.807 67 HB3 PHE 13 2HB PHE 13 -6.204 4.604 2.800 68 HD1 PHE 13 HD1 PHE 13 -7.317 6.052 1.185 69 HD2 PHE 13 HD2 PHE 13 -9.530 3.491 3.766 70 HE1 PHE 13 HE1 PHE 13 -9.364 7.320 0.682 71 HE2 PHE 13 HE2 PHE 13 -11.581 4.755 3.266 72 HZ PHE 13 HZ PHE 13 -11.500 6.672 1.722 73 H GLN 14 H GLN 14 -4.576 2.287 0.640 74 HA GLN 14 HA GLN 14 -3.385 0.897 2.928 75 HB2 GLN 14 1HB GLN 14 -3.417 -0.186 0.106 76 HB3 GLN 14 2HB GLN 14 -2.553 -0.895 1.464 77 HG2 GLN 14 1HG GLN 14 -4.894 -0.979 2.577 78 HG3 GLN 14 2HG GLN 14 -5.486 -0.811 0.925 79 HE21 GLN 14 1HE2 GLN 14 -2.876 -2.623 2.514 80 HE22 GLN 14 2HE2 GLN 14 -3.287 -4.152 1.822 81 H CYS 15 H CYS 15 -1.235 1.242 3.194 82 HA CYS 15 HA CYS 15 -0.011 3.445 2.024 83 HB2 CYS 15 1HB CYS 15 0.571 2.003 4.169 84 HB3 CYS 15 2HB CYS 15 1.692 1.222 3.060 85 H GLU 16 H GLU 16 2.282 3.212 0.969 86 HA GLU 16 HA GLU 16 2.028 1.337 -1.291 87 HB2 GLU 16 1HB GLU 16 2.749 4.227 -1.190 88 HB3 GLU 16 2HB GLU 16 3.548 3.221 -2.390 89 HG2 GLU 16 1HG GLU 16 1.510 4.394 -3.202 90 HG3 GLU 16 2HG GLU 16 1.481 2.643 -3.405 91 H GLU 17 H GLU 17 3.997 2.535 1.249 92 HA GLU 17 HA GLU 17 6.397 1.260 0.155 93 HB2 GLU 17 1HB GLU 17 5.984 3.090 2.521 94 HB3 GLU 17 2HB GLU 17 7.520 2.321 2.148 95 HG2 GLU 17 1HG GLU 17 7.361 3.430 -0.123 96 HG3 GLU 17 2HG GLU 17 6.040 4.383 0.550 97 H CYS 18 H CYS 18 3.940 0.862 2.550 98 HA CYS 18 HA CYS 18 5.235 -1.628 3.422 99 HB2 CYS 18 1HB CYS 18 4.604 -1.249 5.715 100 HB3 CYS 18 2HB CYS 18 5.510 0.153 5.154 101 H GLY 19 H GLY 19 2.675 -0.265 1.924 102 HA2 GLY 19 1HA GLY 19 0.435 -0.820 1.661 103 HA3 GLY 19 2HA GLY 19 1.137 -2.422 1.498 104 H LYS 20 H LYS 20 -0.256 -0.141 3.801 105 HA LYS 20 HA LYS 20 -0.822 -2.394 5.609 106 HB2 LYS 20 1HB LYS 20 -0.227 0.480 6.048 107 HB3 LYS 20 2HB LYS 20 -1.406 -0.255 7.127 108 HG2 LYS 20 1HG LYS 20 0.471 -2.113 7.311 109 HG3 LYS 20 2HG LYS 20 1.504 -0.753 6.867 110 HD2 LYS 20 1HD LYS 20 1.487 -0.653 9.187 111 HD3 LYS 20 2HD LYS 20 0.237 0.510 8.738 112 HE2 LYS 20 1HE LYS 20 -0.769 -0.720 10.432 113 HE3 LYS 20 2HE LYS 20 -1.384 -1.481 8.966 114 HZ1 LYS 20 3HZ LYS 20 -0.717 -3.339 10.014 115 HZ2 LYS 20 1HZ LYS 20 0.410 -2.538 10.989 116 HZ3 LYS 20 2HZ LYS 20 0.802 -2.930 9.391 117 H ARG 21 H ARG 21 -2.873 -1.545 7.073 118 HA ARG 21 HA ARG 21 -5.009 -0.922 5.141 119 HB2 ARG 21 1HB ARG 21 -5.074 -2.924 7.405 120 HB3 ARG 21 2HB ARG 21 -6.481 -2.435 6.471 121 HG2 ARG 21 1HG ARG 21 -5.764 -3.528 4.567 122 HG3 ARG 21 2HG ARG 21 -4.077 -3.534 5.084 123 HD2 ARG 21 1HD ARG 21 -6.078 -5.014 6.717 124 HD3 ARG 21 2HD ARG 21 -5.556 -5.715 5.185 125 HE ARG 21 HE ARG 21 -4.018 -5.489 7.603 126 HH11 ARG 21 1HH1 ARG 21 -3.880 -5.790 4.137 127 HH12 ARG 21 2HH1 ARG 21 -2.295 -6.491 4.131 128 HH21 ARG 21 1HH2 ARG 21 -1.931 -6.411 7.607 129 HH22 ARG 21 2HH2 ARG 21 -1.188 -6.844 6.105 130 H PHE 22 H PHE 22 -6.471 0.583 5.737 131 HA PHE 22 HA PHE 22 -6.527 1.469 8.532 132 HB2 PHE 22 1HB PHE 22 -6.247 3.321 6.155 133 HB3 PHE 22 2HB PHE 22 -6.473 3.827 7.826 134 HD1 PHE 22 HD2 PHE 22 -4.142 2.235 5.465 135 HD2 PHE 22 HD1 PHE 22 -4.663 3.873 9.359 136 HE1 PHE 22 HE2 PHE 22 -1.704 2.217 5.795 137 HE2 PHE 22 HE1 PHE 22 -2.225 3.859 9.694 138 HZ PHE 22 HZ PHE 22 -0.742 3.029 7.912 139 H THR 23 H THR 23 -8.431 2.724 9.082 140 HA THR 23 HA THR 23 -10.753 1.818 7.561 141 HB THR 23 HB THR 23 -10.881 1.361 9.915 142 HG1 THR 23 HG1 THR 23 -12.861 1.974 9.069 143 HG21 THR 23 3HG2 THR 23 -9.630 3.929 10.153 144 HG22 THR 23 1HG2 THR 23 -9.852 2.685 11.383 145 HG23 THR 23 2HG2 THR 23 -11.104 3.899 11.120 146 H GLN 24 H GLN 24 -8.821 4.533 7.765 147 HA GLN 24 HA GLN 24 -10.800 6.123 6.350 148 HB2 GLN 24 1HB GLN 24 -10.802 6.577 8.935 149 HB3 GLN 24 2HB GLN 24 -9.338 7.484 8.579 150 HG2 GLN 24 1HG GLN 24 -10.471 9.030 7.257 151 HG3 GLN 24 2HG GLN 24 -11.872 7.976 7.064 152 HE21 GLN 24 1HE2 GLN 24 -12.840 10.136 7.694 153 HE22 GLN 24 2HE2 GLN 24 -13.119 10.390 9.380 154 H ASN 25 H ASN 25 -9.911 7.709 5.015 155 HA ASN 25 HA ASN 25 -7.370 7.183 3.968 156 HB2 ASN 25 1HB ASN 25 -7.805 8.859 2.436 157 HB3 ASN 25 2HB ASN 25 -9.437 8.471 2.972 158 HD21 ASN 25 1HD2 ASN 25 -10.301 9.809 4.744 159 HD22 ASN 25 2HD2 ASN 25 -9.884 11.486 4.773 160 H SER 26 H SER 26 -8.470 9.806 6.099 161 HA SER 26 HA SER 26 -6.150 11.272 6.300 162 HB2 SER 26 1HB SER 26 -8.277 10.686 8.360 163 HB3 SER 26 2HB SER 26 -6.959 11.820 8.656 164 HG SER 26 HG SER 26 -8.017 13.234 7.537 165 H HIS 27 H HIS 27 -7.084 8.424 8.203 166 HA HIS 27 HA HIS 27 -4.957 8.310 9.959 167 HB2 HIS 27 1HB HIS 27 -6.694 6.214 8.707 168 HB3 HIS 27 2HB HIS 27 -5.329 5.725 9.707 169 HD1 HIS 27 HD1 HIS 27 -8.744 6.039 10.061 170 HD2 HIS 27 HD2 HIS 27 -5.562 7.533 12.276 171 HE1 HIS 27 HE1 HIS 27 -9.689 6.549 12.335 172 H LEU 28 H LEU 28 -5.076 7.446 6.573 173 HA LEU 28 HA LEU 28 -2.500 6.152 6.591 174 HB2 LEU 28 1HB LEU 28 -4.001 5.323 4.990 175 HB3 LEU 28 2HB LEU 28 -4.442 6.940 4.444 176 HG LEU 28 HG LEU 28 -2.064 7.121 3.556 177 HD11 LEU 28 1HD1 LEU 28 -1.206 4.742 2.964 178 HD12 LEU 28 2HD1 LEU 28 -2.147 4.248 4.371 179 HD13 LEU 28 3HD1 LEU 28 -0.850 5.430 4.549 180 HD21 LEU 28 3HD2 LEU 28 -3.047 6.734 1.604 181 HD22 LEU 28 1HD2 LEU 28 -4.411 6.028 2.470 182 HD23 LEU 28 2HD2 LEU 28 -3.088 4.999 1.921 183 H HIS 29 H HIS 29 -3.791 9.165 5.191 184 HA HIS 29 HA HIS 29 -1.559 10.241 4.073 185 HB2 HIS 29 1HB HIS 29 -3.909 11.431 5.464 186 HB3 HIS 29 2HB HIS 29 -2.556 12.495 5.091 187 HD1 HIS 29 HD1 HIS 29 -3.823 13.812 3.305 188 HD2 HIS 29 HD2 HIS 29 -3.647 9.731 2.546 189 HE1 HIS 29 HE1 HIS 29 -4.618 13.534 0.935 190 H SER 30 H SER 30 -2.444 10.397 7.507 191 HA SER 30 HA SER 30 -0.092 11.848 8.249 192 HB2 SER 30 1HB SER 30 -0.826 11.441 10.558 193 HB3 SER 30 2HB SER 30 -2.170 11.999 9.562 194 HG SER 30 HG SER 30 -3.125 10.274 10.286 195 H HIS 31 H HIS 31 -1.013 8.472 8.107 196 HA HIS 31 HA HIS 31 1.128 7.431 9.633 197 HB2 HIS 31 1HB HIS 31 -0.526 5.857 9.367 198 HB3 HIS 31 2HB HIS 31 -0.849 6.320 7.699 199 HD1 HIS 31 HD1 HIS 31 1.360 4.136 9.781 200 HD2 HIS 31 HD2 HIS 31 0.684 4.994 5.772 201 HE1 HIS 31 HE1 HIS 31 2.590 2.359 8.496 202 H GLN 32 H GLN 32 0.917 8.634 6.411 203 HA GLN 32 HA GLN 32 3.053 7.254 5.217 204 HB2 GLN 32 1HB GLN 32 1.684 9.863 4.691 205 HB3 GLN 32 2HB GLN 32 3.166 9.480 3.826 206 HG2 GLN 32 1HG GLN 32 2.202 7.798 2.626 207 HG3 GLN 32 2HG GLN 32 1.004 7.447 3.871 208 HE21 GLN 32 1HE2 GLN 32 -0.226 7.420 1.721 209 HE22 GLN 32 2HE2 GLN 32 -0.998 8.902 1.281 210 H ARG 33 H ARG 33 3.043 9.501 7.734 211 HA ARG 33 HA ARG 33 5.507 10.821 7.244 212 HB2 ARG 33 1HB ARG 33 3.678 10.499 9.570 213 HB3 ARG 33 2HB ARG 33 5.327 11.015 9.897 214 HG2 ARG 33 1HG ARG 33 3.774 12.900 9.667 215 HG3 ARG 33 2HG ARG 33 5.056 12.931 8.454 216 HD2 ARG 33 1HD ARG 33 3.530 11.974 6.807 217 HD3 ARG 33 2HD ARG 33 2.252 11.907 8.020 218 HE ARG 33 HE ARG 33 3.047 14.179 6.496 219 HH11 ARG 33 1HH1 ARG 33 1.786 13.189 9.587 220 HH12 ARG 33 2HH1 ARG 33 0.990 14.697 9.891 221 HH21 ARG 33 1HH2 ARG 33 2.003 16.169 6.886 222 HH22 ARG 33 2HH2 ARG 33 1.113 16.391 8.354 223 H VAL 34 H VAL 34 4.645 7.761 8.671 224 HA VAL 34 HA VAL 34 6.939 7.186 10.136 225 HB VAL 34 HB VAL 34 6.384 4.844 9.896 226 HG11 VAL 34 1HG1 VAL 34 3.955 4.934 10.522 227 HG12 VAL 34 2HG1 VAL 34 5.003 6.019 11.439 228 HG13 VAL 34 3HG1 VAL 34 3.991 6.656 10.142 229 HG21 VAL 34 3HG2 VAL 34 5.175 5.769 7.407 230 HG22 VAL 34 1HG2 VAL 34 5.773 4.171 7.852 231 HG23 VAL 34 2HG2 VAL 34 4.145 4.665 8.317 232 H HIS 35 H HIS 35 6.484 7.386 6.728 233 HA HIS 35 HA HIS 35 9.135 6.182 6.279 234 HB2 HIS 35 1HB HIS 35 7.054 6.626 4.145 235 HB3 HIS 35 2HB HIS 35 8.464 5.572 4.091 236 HD1 HIS 35 HD1 HIS 35 8.322 3.411 5.697 237 HD2 HIS 35 HD2 HIS 35 4.756 5.420 4.983 238 HE1 HIS 35 HE1 HIS 35 6.503 1.802 6.347 239 H THR 36 H THR 36 8.042 9.045 6.913 240 HA THR 36 HA THR 36 8.616 10.706 4.730 241 HB THR 36 HB THR 36 7.432 11.469 6.770 242 HG1 THR 36 HG1 THR 36 8.133 13.175 5.625 243 HG21 THR 36 3HG2 THR 36 8.348 11.488 8.822 244 HG22 THR 36 1HG2 THR 36 9.897 12.086 8.229 245 HG23 THR 36 2HG2 THR 36 9.525 10.364 8.144 246 H GLY 37 H GLY 37 10.689 8.744 6.484 247 HA2 GLY 37 1HA GLY 37 12.966 8.527 5.677 248 HA3 GLY 37 2HA GLY 37 13.011 10.274 5.498 249 H GLU 38 H GLU 38 13.095 7.616 7.782 250 HA GLU 38 HA GLU 38 13.357 9.141 10.137 251 HB2 GLU 38 1HB GLU 38 12.790 6.777 10.209 252 HB3 GLU 38 2HB GLU 38 14.342 6.356 9.499 253 HG2 GLU 38 1HG GLU 38 15.515 6.955 11.444 254 HG3 GLU 38 2HG GLU 38 14.124 7.803 12.116 255 H LYS 39 H LYS 39 15.087 10.000 11.175 256 HA LYS 39 HA LYS 39 17.788 9.450 10.329 257 HB2 LYS 39 1HB LYS 39 18.314 11.810 9.789 258 HB3 LYS 39 2HB LYS 39 17.189 11.085 8.648 259 HG2 LYS 39 1HG LYS 39 16.154 13.076 8.968 260 HG3 LYS 39 2HG LYS 39 15.406 12.160 10.279 261 HD2 LYS 39 1HD LYS 39 17.415 13.033 11.681 262 HD3 LYS 39 2HD LYS 39 17.552 14.244 10.404 263 HE2 LYS 39 1HE LYS 39 16.199 15.113 12.206 264 HE3 LYS 39 2HE LYS 39 15.193 14.861 10.781 265 HZ1 LYS 39 3HZ LYS 39 15.266 12.565 12.483 266 HZ2 LYS 39 1HZ LYS 39 13.934 13.406 11.866 267 HZ3 LYS 39 2HZ LYS 39 14.681 13.931 13.290 268 HA PRO 40 HA PRO 40 18.389 10.327 14.610 269 HB2 PRO 40 1HB PRO 40 21.099 10.483 14.598 270 HB3 PRO 40 2HB PRO 40 20.225 8.952 14.471 271 HG2 PRO 40 1HG PRO 40 21.466 10.609 12.309 272 HG3 PRO 40 2HG PRO 40 21.503 8.851 12.531 273 HD2 PRO 40 1HD PRO 40 19.829 10.063 10.782 274 HD3 PRO 40 2HD PRO 40 19.399 8.566 11.635 275 H SER 41 H SER 41 20.463 12.217 12.400 276 HA SER 41 HA SER 41 20.984 14.359 14.070 277 HB2 SER 41 1HB SER 41 21.511 15.630 12.070 278 HB3 SER 41 2HB SER 41 22.059 13.968 11.856 279 HG SER 41 HG SER 41 20.688 15.172 10.148 280 H GLY 42 H GLY 42 19.434 15.346 15.226 281 HA2 GLY 42 1HA GLY 42 17.649 17.147 13.991 282 HA3 GLY 42 2HA GLY 42 16.765 15.704 14.467 283 HA PRO 43 HA PRO 43 18.467 17.558 18.588 284 HB2 PRO 43 1HB PRO 43 19.762 19.939 18.431 285 HB3 PRO 43 2HB PRO 43 20.592 18.384 18.301 286 HG2 PRO 43 1HG PRO 43 19.715 20.250 16.131 287 HG3 PRO 43 2HG PRO 43 21.239 19.358 16.291 288 HD2 PRO 43 1HD PRO 43 19.227 18.528 14.680 289 HD3 PRO 43 2HD PRO 43 20.319 17.396 15.504 290 H SER 44 H SER 44 17.060 19.434 16.058 291 HA SER 44 HA SER 44 16.085 21.699 17.067 292 HB2 SER 44 1HB SER 44 14.297 19.661 15.720 293 HB3 SER 44 2HB SER 44 14.059 21.408 15.757 294 HG SER 44 HG SER 44 16.482 20.992 14.818 295 H SER 45 H SER 45 15.267 22.268 18.959 296 HA SER 45 HA SER 45 14.203 20.381 20.808 297 HB2 SER 45 1HB SER 45 15.375 22.289 21.679 298 HB3 SER 45 2HB SER 45 14.304 23.404 20.831 299 HG SER 45 HG SER 45 13.088 23.334 22.529 300 H GLY 46 H GLY 46 12.709 23.178 19.162 301 HA2 GLY 46 1HA GLY 46 10.407 21.962 18.286 302 HA3 GLY 46 2HA GLY 46 10.064 22.416 19.949 Start of MODEL 7 1 H1 GLY 1 H GLY 1 -0.227 -26.796 3.976 2 HA2 GLY 1 1HA GLY 1 -1.285 -24.579 5.003 3 HA3 GLY 1 2HA GLY 1 -0.132 -23.886 3.872 4 H SER 2 H SER 2 -3.235 -25.187 4.269 5 HA SER 2 HA SER 2 -3.609 -25.628 1.402 6 HB2 SER 2 1HB SER 2 -4.487 -27.252 3.157 7 HB3 SER 2 2HB SER 2 -5.672 -26.014 3.574 8 HG SER 2 HG SER 2 -6.018 -27.781 1.786 9 H SER 3 H SER 3 -5.399 -24.640 0.283 10 HA SER 3 HA SER 3 -6.377 -22.143 1.479 11 HB2 SER 3 1HB SER 3 -4.355 -21.830 -0.093 12 HB3 SER 3 2HB SER 3 -5.475 -22.238 -1.393 13 HG SER 3 HG SER 3 -5.311 -19.955 0.160 14 H GLY 4 H GLY 4 -8.443 -21.580 0.941 15 HA2 GLY 4 1HA GLY 4 -9.817 -22.795 -1.281 16 HA3 GLY 4 2HA GLY 4 -10.321 -23.432 0.278 17 H SER 5 H SER 5 -10.132 -21.067 1.792 18 HA SER 5 HA SER 5 -12.652 -19.937 1.331 19 HB2 SER 5 1HB SER 5 -10.346 -19.318 3.109 20 HB3 SER 5 2HB SER 5 -11.556 -18.054 2.883 21 HG SER 5 HG SER 5 -12.484 -20.624 3.413 22 H SER 6 H SER 6 -13.352 -18.191 0.230 23 HA SER 6 HA SER 6 -11.330 -16.571 -1.175 24 HB2 SER 6 1HB SER 6 -12.657 -18.208 -2.616 25 HB3 SER 6 2HB SER 6 -14.067 -17.201 -2.283 26 HG SER 6 HG SER 6 -12.417 -16.829 -4.199 27 H GLY 7 H GLY 7 -12.265 -15.816 1.310 28 HA2 GLY 7 1HA GLY 7 -13.827 -13.425 0.596 29 HA3 GLY 7 2HA GLY 7 -14.311 -14.398 1.977 30 H SER 8 H SER 8 -11.758 -12.354 0.671 31 HA SER 8 HA SER 8 -10.799 -11.920 3.425 32 HB2 SER 8 1HB SER 8 -9.239 -11.697 0.839 33 HB3 SER 8 2HB SER 8 -8.604 -11.357 2.449 34 HG SER 8 HG SER 8 -8.045 -13.416 2.172 35 H GLY 9 H GLY 9 -11.210 -9.974 4.222 36 HA2 GLY 9 1HA GLY 9 -12.428 -7.910 2.754 37 HA3 GLY 9 2HA GLY 9 -11.727 -7.742 4.357 38 H GLU 10 H GLU 10 -11.700 -6.033 1.858 39 HA GLU 10 HA GLU 10 -8.808 -5.534 1.887 40 HB2 GLU 10 1HB GLU 10 -10.549 -6.039 -0.475 41 HB3 GLU 10 2HB GLU 10 -9.303 -4.809 -0.629 42 HG2 GLU 10 1HG GLU 10 -7.577 -6.347 -0.287 43 HG3 GLU 10 2HG GLU 10 -8.672 -7.561 0.370 44 H LYS 11 H LYS 11 -8.355 -3.501 2.395 45 HA LYS 11 HA LYS 11 -10.507 -1.527 2.378 46 HB2 LYS 11 1HB LYS 11 -7.736 -1.411 3.585 47 HB3 LYS 11 2HB LYS 11 -8.972 -0.171 3.759 48 HG2 LYS 11 1HG LYS 11 -10.424 -1.990 4.788 49 HG3 LYS 11 2HG LYS 11 -8.946 -2.950 4.887 50 HD2 LYS 11 1HD LYS 11 -7.980 -0.806 6.030 51 HD3 LYS 11 2HD LYS 11 -9.681 -0.436 6.325 52 HE2 LYS 11 1HE LYS 11 -8.519 -3.110 7.031 53 HE3 LYS 11 2HE LYS 11 -8.379 -1.734 8.125 54 HZ1 LYS 11 3HZ LYS 11 -10.566 -1.788 8.619 55 HZ2 LYS 11 1HZ LYS 11 -10.418 -3.415 8.177 56 HZ3 LYS 11 2HZ LYS 11 -11.035 -2.292 7.074 57 HA PRO 12 HA PRO 12 -9.016 0.563 -1.197 58 HB2 PRO 12 1HB PRO 12 -10.034 3.033 -0.714 59 HB3 PRO 12 2HB PRO 12 -11.033 1.663 -1.213 60 HG2 PRO 12 1HG PRO 12 -10.591 2.787 1.526 61 HG3 PRO 12 2HG PRO 12 -12.099 2.241 0.771 62 HD2 PRO 12 1HD PRO 12 -10.716 0.717 2.530 63 HD3 PRO 12 2HD PRO 12 -11.654 0.020 1.194 64 H PHE 13 H PHE 13 -8.421 1.923 1.997 65 HA PHE 13 HA PHE 13 -6.217 3.539 0.959 66 HB2 PHE 13 1HB PHE 13 -7.107 3.403 3.834 67 HB3 PHE 13 2HB PHE 13 -6.232 4.697 3.021 68 HD1 PHE 13 HD1 PHE 13 -7.450 6.043 1.258 69 HD2 PHE 13 HD2 PHE 13 -9.437 3.423 3.961 70 HE1 PHE 13 HE1 PHE 13 -9.574 7.204 0.816 71 HE2 PHE 13 HE2 PHE 13 -11.564 4.579 3.522 72 HZ PHE 13 HZ PHE 13 -11.635 6.471 1.948 73 H GLN 14 H GLN 14 -4.536 2.187 0.554 74 HA GLN 14 HA GLN 14 -3.445 0.737 2.867 75 HB2 GLN 14 1HB GLN 14 -3.720 -0.250 0.032 76 HB3 GLN 14 2HB GLN 14 -2.604 -0.976 1.181 77 HG2 GLN 14 1HG GLN 14 -4.734 -1.156 2.683 78 HG3 GLN 14 2HG GLN 14 -5.579 -1.019 1.142 79 HE21 GLN 14 1HE2 GLN 14 -2.696 -2.709 2.348 80 HE22 GLN 14 2HE2 GLN 14 -3.122 -4.252 1.699 81 H CYS 15 H CYS 15 -1.373 1.164 3.294 82 HA CYS 15 HA CYS 15 0.041 3.223 2.145 83 HB2 CYS 15 1HB CYS 15 0.458 1.755 4.311 84 HB3 CYS 15 2HB CYS 15 1.583 0.916 3.248 85 H GLU 16 H GLU 16 2.249 3.011 1.072 86 HA GLU 16 HA GLU 16 2.054 1.064 -1.132 87 HB2 GLU 16 1HB GLU 16 2.759 3.955 -1.075 88 HB3 GLU 16 2HB GLU 16 3.616 2.934 -2.221 89 HG2 GLU 16 1HG GLU 16 0.676 3.495 -2.065 90 HG3 GLU 16 2HG GLU 16 1.789 3.819 -3.393 91 H GLU 17 H GLU 17 4.000 2.347 1.398 92 HA GLU 17 HA GLU 17 6.409 1.032 0.383 93 HB2 GLU 17 1HB GLU 17 6.493 3.374 1.309 94 HB3 GLU 17 2HB GLU 17 6.116 2.695 2.886 95 HG2 GLU 17 1HG GLU 17 8.408 2.888 2.957 96 HG3 GLU 17 2HG GLU 17 8.183 1.205 2.482 97 H CYS 18 H CYS 18 3.918 0.693 2.760 98 HA CYS 18 HA CYS 18 5.182 -1.795 3.681 99 HB2 CYS 18 1HB CYS 18 4.696 -1.368 5.948 100 HB3 CYS 18 2HB CYS 18 5.371 0.143 5.347 101 H GLY 19 H GLY 19 2.685 -0.493 2.081 102 HA2 GLY 19 1HA GLY 19 0.440 -1.025 1.797 103 HA3 GLY 19 2HA GLY 19 1.125 -2.642 1.723 104 H LYS 20 H LYS 20 -0.252 -0.236 3.914 105 HA LYS 20 HA LYS 20 -0.858 -2.379 5.830 106 HB2 LYS 20 1HB LYS 20 -0.545 0.590 6.086 107 HB3 LYS 20 2HB LYS 20 -1.503 -0.290 7.269 108 HG2 LYS 20 1HG LYS 20 1.215 -1.307 6.646 109 HG3 LYS 20 2HG LYS 20 1.074 0.163 7.612 110 HD2 LYS 20 1HD LYS 20 1.025 -1.400 9.279 111 HD3 LYS 20 2HD LYS 20 -0.701 -1.296 8.922 112 HE2 LYS 20 1HE LYS 20 0.934 -3.250 7.391 113 HE3 LYS 20 2HE LYS 20 0.567 -3.619 9.075 114 HZ1 LYS 20 3HZ LYS 20 -1.577 -3.998 8.607 115 HZ2 LYS 20 1HZ LYS 20 -1.040 -4.204 7.016 116 HZ3 LYS 20 2HZ LYS 20 -1.689 -2.721 7.504 117 H ARG 21 H ARG 21 -2.983 -1.518 7.161 118 HA ARG 21 HA ARG 21 -5.072 -1.044 5.141 119 HB2 ARG 21 1HB ARG 21 -5.042 -3.084 7.363 120 HB3 ARG 21 2HB ARG 21 -6.523 -2.581 6.559 121 HG2 ARG 21 1HG ARG 21 -6.009 -3.665 4.624 122 HG3 ARG 21 2HG ARG 21 -4.269 -3.499 4.863 123 HD2 ARG 21 1HD ARG 21 -5.820 -5.200 6.752 124 HD3 ARG 21 2HD ARG 21 -5.478 -5.824 5.139 125 HE ARG 21 HE ARG 21 -3.599 -5.435 7.288 126 HH11 ARG 21 1HH1 ARG 21 -4.014 -5.785 3.849 127 HH12 ARG 21 2HH1 ARG 21 -2.394 -6.337 3.578 128 HH21 ARG 21 1HH2 ARG 21 -1.464 -6.160 6.945 129 HH22 ARG 21 2HH2 ARG 21 -0.944 -6.550 5.340 130 H PHE 22 H PHE 22 -6.485 0.517 5.625 131 HA PHE 22 HA PHE 22 -6.986 1.257 8.391 132 HB2 PHE 22 1HB PHE 22 -6.125 3.401 6.455 133 HB3 PHE 22 2HB PHE 22 -6.325 3.525 8.200 134 HD1 PHE 22 HD1 PHE 22 -4.694 2.366 9.699 135 HD2 PHE 22 HD2 PHE 22 -4.081 2.740 5.504 136 HE1 PHE 22 HE1 PHE 22 -2.301 1.884 10.010 137 HE2 PHE 22 HE2 PHE 22 -1.688 2.257 5.807 138 HZ PHE 22 HZ PHE 22 -0.795 1.828 8.062 139 H THR 23 H THR 23 -9.026 1.945 8.701 140 HA THR 23 HA THR 23 -10.870 1.808 6.516 141 HB THR 23 HB THR 23 -11.523 1.020 8.737 142 HG1 THR 23 HG1 THR 23 -12.923 3.055 7.426 143 HG21 THR 23 3HG2 THR 23 -11.558 2.297 10.637 144 HG22 THR 23 1HG2 THR 23 -11.810 3.802 9.755 145 HG23 THR 23 2HG2 THR 23 -10.209 3.063 9.800 146 H GLN 24 H GLN 24 -9.439 4.385 8.438 147 HA GLN 24 HA GLN 24 -10.921 6.372 6.862 148 HB2 GLN 24 1HB GLN 24 -9.630 6.420 9.559 149 HB3 GLN 24 2HB GLN 24 -9.805 7.926 8.669 150 HG2 GLN 24 1HG GLN 24 -12.213 7.580 8.535 151 HG3 GLN 24 2HG GLN 24 -12.045 6.057 9.409 152 HE21 GLN 24 1HE2 GLN 24 -10.631 6.422 11.498 153 HE22 GLN 24 2HE2 GLN 24 -11.182 7.717 12.500 154 H ASN 25 H ASN 25 -9.886 7.898 5.638 155 HA ASN 25 HA ASN 25 -7.356 7.248 4.580 156 HB2 ASN 25 1HB ASN 25 -7.578 9.676 3.629 157 HB3 ASN 25 2HB ASN 25 -8.688 8.422 3.084 158 HD21 ASN 25 1HD2 ASN 25 -8.314 11.267 5.048 159 HD22 ASN 25 2HD2 ASN 25 -9.999 11.588 5.258 160 H SER 26 H SER 26 -8.392 9.772 6.847 161 HA SER 26 HA SER 26 -6.144 11.256 7.164 162 HB2 SER 26 1HB SER 26 -7.977 10.241 9.347 163 HB3 SER 26 2HB SER 26 -6.805 11.542 9.558 164 HG SER 26 HG SER 26 -8.393 12.751 8.893 165 H HIS 27 H HIS 27 -6.770 8.102 8.659 166 HA HIS 27 HA HIS 27 -4.499 7.899 10.240 167 HB2 HIS 27 1HB HIS 27 -5.962 5.711 8.749 168 HB3 HIS 27 2HB HIS 27 -4.793 5.440 10.038 169 HD1 HIS 27 HD1 HIS 27 -7.721 4.475 10.272 170 HD2 HIS 27 HD2 HIS 27 -6.301 8.078 11.776 171 HE1 HIS 27 HE1 HIS 27 -9.316 5.112 12.109 172 H LEU 28 H LEU 28 -4.938 6.954 6.844 173 HA LEU 28 HA LEU 28 -2.293 5.995 6.492 174 HB2 LEU 28 1HB LEU 28 -3.894 5.219 4.965 175 HB3 LEU 28 2HB LEU 28 -4.468 6.847 4.610 176 HG LEU 28 HG LEU 28 -2.273 7.275 3.475 177 HD11 LEU 28 1HD1 LEU 28 -1.935 4.356 4.081 178 HD12 LEU 28 2HD1 LEU 28 -0.816 5.684 4.381 179 HD13 LEU 28 3HD1 LEU 28 -1.106 5.132 2.732 180 HD21 LEU 28 3HD2 LEU 28 -3.811 6.936 1.860 181 HD22 LEU 28 1HD2 LEU 28 -4.394 5.435 2.579 182 HD23 LEU 28 2HD2 LEU 28 -2.915 5.435 1.618 183 H HIS 29 H HIS 29 -3.850 9.022 5.428 184 HA HIS 29 HA HIS 29 -1.861 10.343 4.201 185 HB2 HIS 29 1HB HIS 29 -3.959 11.273 6.110 186 HB3 HIS 29 2HB HIS 29 -2.729 12.423 5.596 187 HD1 HIS 29 HD1 HIS 29 -4.645 13.754 4.383 188 HD2 HIS 29 HD2 HIS 29 -3.920 9.950 2.878 189 HE1 HIS 29 HE1 HIS 29 -5.796 13.684 2.148 190 H SER 30 H SER 30 -2.307 10.679 7.726 191 HA SER 30 HA SER 30 0.191 11.880 8.179 192 HB2 SER 30 1HB SER 30 -1.742 11.960 9.757 193 HB3 SER 30 2HB SER 30 -1.442 10.268 10.155 194 HG SER 30 HG SER 30 0.833 11.221 10.555 195 H HIS 31 H HIS 31 -0.843 8.511 8.239 196 HA HIS 31 HA HIS 31 1.399 7.343 9.390 197 HB2 HIS 31 1HB HIS 31 -0.593 6.044 8.976 198 HB3 HIS 31 2HB HIS 31 -0.442 6.285 7.238 199 HD1 HIS 31 HD1 HIS 31 1.587 4.696 10.041 200 HD2 HIS 31 HD2 HIS 31 0.786 4.226 5.991 201 HE1 HIS 31 HE1 HIS 31 2.785 2.592 9.358 202 H GLN 32 H GLN 32 0.841 8.386 6.074 203 HA GLN 32 HA GLN 32 3.003 7.204 4.807 204 HB2 GLN 32 1HB GLN 32 1.588 9.818 4.338 205 HB3 GLN 32 2HB GLN 32 2.912 9.290 3.308 206 HG2 GLN 32 1HG GLN 32 1.688 7.317 2.669 207 HG3 GLN 32 2HG GLN 32 0.392 7.720 3.793 208 HE21 GLN 32 1HE2 GLN 32 0.783 7.485 0.730 209 HE22 GLN 32 2HE2 GLN 32 -0.047 8.876 0.130 210 H ARG 33 H ARG 33 2.871 10.156 6.732 211 HA ARG 33 HA ARG 33 5.449 11.110 6.179 212 HB2 ARG 33 1HB ARG 33 3.450 11.527 8.343 213 HB3 ARG 33 2HB ARG 33 5.104 12.033 8.663 214 HG2 ARG 33 1HG ARG 33 4.147 13.951 7.818 215 HG3 ARG 33 2HG ARG 33 4.914 13.253 6.390 216 HD2 ARG 33 1HD ARG 33 2.734 12.218 5.798 217 HD3 ARG 33 2HD ARG 33 2.004 13.070 7.158 218 HE ARG 33 HE ARG 33 2.817 14.200 4.622 219 HH11 ARG 33 1HH1 ARG 33 1.933 14.808 7.934 220 HH12 ARG 33 2HH1 ARG 33 1.475 16.454 7.647 221 HH21 ARG 33 1HH2 ARG 33 2.218 16.366 4.231 222 HH22 ARG 33 2HH2 ARG 33 1.637 17.339 5.540 223 H VAL 34 H VAL 34 4.361 8.483 8.127 224 HA VAL 34 HA VAL 34 6.480 8.271 9.953 225 HB VAL 34 HB VAL 34 4.807 6.065 8.742 226 HG11 VAL 34 1HG1 VAL 34 6.838 5.169 9.718 227 HG12 VAL 34 2HG1 VAL 34 6.546 6.070 11.207 228 HG13 VAL 34 3HG1 VAL 34 5.451 4.771 10.732 229 HG21 VAL 34 3HG2 VAL 34 4.450 7.316 11.447 230 HG22 VAL 34 1HG2 VAL 34 3.669 7.976 10.010 231 HG23 VAL 34 2HG2 VAL 34 3.315 6.328 10.528 232 H HIS 35 H HIS 35 6.278 7.534 6.578 233 HA HIS 35 HA HIS 35 8.806 6.053 6.659 234 HB2 HIS 35 1HB HIS 35 6.938 6.501 4.323 235 HB3 HIS 35 2HB HIS 35 8.327 5.420 4.358 236 HD1 HIS 35 HD1 HIS 35 8.056 3.545 6.455 237 HD2 HIS 35 HD2 HIS 35 4.635 5.172 4.750 238 HE1 HIS 35 HE1 HIS 35 6.197 1.950 7.025 239 H THR 36 H THR 36 8.286 9.074 6.903 240 HA THR 36 HA THR 36 9.097 10.554 4.773 241 HB THR 36 HB THR 36 10.380 11.992 6.492 242 HG1 THR 36 HG1 THR 36 8.986 10.499 8.424 243 HG21 THR 36 3HG2 THR 36 8.395 13.004 6.253 244 HG22 THR 36 1HG2 THR 36 7.926 12.175 7.737 245 HG23 THR 36 2HG2 THR 36 7.531 11.469 6.169 246 H GLY 37 H GLY 37 11.321 9.035 7.120 247 HA2 GLY 37 1HA GLY 37 13.151 8.017 5.343 248 HA3 GLY 37 2HA GLY 37 13.642 9.688 5.577 249 H GLU 38 H GLU 38 12.222 7.487 7.957 250 HA GLU 38 HA GLU 38 14.778 7.523 9.416 251 HB2 GLU 38 1HB GLU 38 12.024 8.165 10.416 252 HB3 GLU 38 2HB GLU 38 13.227 7.499 11.512 253 HG2 GLU 38 1HG GLU 38 13.697 9.964 9.861 254 HG3 GLU 38 2HG GLU 38 13.021 10.001 11.489 255 H LYS 39 H LYS 39 14.120 5.454 7.759 256 HA LYS 39 HA LYS 39 13.088 3.340 9.516 257 HB2 LYS 39 1HB LYS 39 13.444 3.483 6.523 258 HB3 LYS 39 2HB LYS 39 13.043 1.993 7.367 259 HG2 LYS 39 1HG LYS 39 11.031 3.185 8.292 260 HG3 LYS 39 2HG LYS 39 11.397 4.499 7.171 261 HD2 LYS 39 1HD LYS 39 11.214 1.716 6.119 262 HD3 LYS 39 2HD LYS 39 9.725 2.579 6.509 263 HE2 LYS 39 1HE LYS 39 9.987 3.190 4.319 264 HE3 LYS 39 2HE LYS 39 10.864 4.497 5.114 265 HZ1 LYS 39 3HZ LYS 39 11.894 3.107 3.133 266 HZ2 LYS 39 1HZ LYS 39 12.388 2.113 4.409 267 HZ3 LYS 39 2HZ LYS 39 12.849 3.740 4.377 268 HA PRO 40 HA PRO 40 17.097 1.633 10.102 269 HB2 PRO 40 1HB PRO 40 16.438 -0.968 10.516 270 HB3 PRO 40 2HB PRO 40 16.141 0.300 11.711 271 HG2 PRO 40 1HG PRO 40 14.247 -0.935 9.749 272 HG3 PRO 40 2HG PRO 40 13.983 -0.529 11.455 273 HD2 PRO 40 1HD PRO 40 13.098 1.038 9.431 274 HD3 PRO 40 2HD PRO 40 13.609 1.699 10.997 275 H SER 41 H SER 41 14.959 -0.246 7.961 276 HA SER 41 HA SER 41 16.657 -1.889 6.666 277 HB2 SER 41 1HB SER 41 14.340 -1.843 6.038 278 HB3 SER 41 2HB SER 41 14.474 -0.186 5.451 279 HG SER 41 HG SER 41 16.165 -2.085 4.316 280 H GLY 42 H GLY 42 18.410 -1.761 5.405 281 HA2 GLY 42 1HA GLY 42 20.115 0.263 5.155 282 HA3 GLY 42 2HA GLY 42 19.881 -0.867 3.830 283 HA PRO 43 HA PRO 43 17.446 3.294 3.062 284 HB2 PRO 43 1HB PRO 43 18.825 5.447 3.974 285 HB3 PRO 43 2HB PRO 43 17.586 4.624 4.930 286 HG2 PRO 43 1HG PRO 43 20.565 4.356 5.057 287 HG3 PRO 43 2HG PRO 43 19.394 4.463 6.384 288 HD2 PRO 43 1HD PRO 43 20.463 2.112 5.570 289 HD3 PRO 43 2HD PRO 43 18.816 2.237 6.220 290 H SER 44 H SER 44 20.997 3.519 3.306 291 HA SER 44 HA SER 44 22.576 4.223 1.810 292 HB2 SER 44 1HB SER 44 20.775 2.714 -0.101 293 HB3 SER 44 2HB SER 44 22.474 3.104 -0.370 294 HG SER 44 HG SER 44 22.668 1.160 0.482 295 H SER 45 H SER 45 20.815 6.248 2.323 296 HA SER 45 HA SER 45 20.404 7.484 -0.322 297 HB2 SER 45 1HB SER 45 18.933 8.059 2.262 298 HB3 SER 45 2HB SER 45 18.646 8.857 0.716 299 HG SER 45 HG SER 45 17.894 6.341 1.584 300 H GLY 46 H GLY 46 21.230 8.196 3.067 301 HA2 GLY 46 1HA GLY 46 22.779 9.661 3.938 302 HA3 GLY 46 2HA GLY 46 23.406 9.876 2.311 Start of MODEL 8 1 H1 GLY 1 H GLY 1 2.028 -18.088 21.121 2 HA2 GLY 1 1HA GLY 1 2.224 -15.435 20.047 3 HA3 GLY 1 2HA GLY 1 1.049 -16.661 19.592 4 H SER 2 H SER 2 -0.218 -14.533 19.549 5 HA SER 2 HA SER 2 -1.943 -14.517 21.827 6 HB2 SER 2 1HB SER 2 -1.591 -12.279 22.602 7 HB3 SER 2 2HB SER 2 -0.013 -13.065 22.575 8 HG SER 2 HG SER 2 -0.106 -12.055 20.261 9 H SER 3 H SER 3 -3.939 -14.051 21.163 10 HA SER 3 HA SER 3 -4.450 -13.406 18.446 11 HB2 SER 3 1HB SER 3 -5.920 -14.778 20.034 12 HB3 SER 3 2HB SER 3 -6.477 -13.232 20.674 13 HG SER 3 HG SER 3 -7.878 -13.507 19.091 14 H GLY 4 H GLY 4 -4.825 -11.506 17.471 15 HA2 GLY 4 1HA GLY 4 -5.660 -9.179 18.972 16 HA3 GLY 4 2HA GLY 4 -4.014 -9.090 18.362 17 H SER 5 H SER 5 -3.793 -9.580 15.972 18 HA SER 5 HA SER 5 -5.460 -7.785 14.535 19 HB2 SER 5 1HB SER 5 -4.134 -8.425 12.580 20 HB3 SER 5 2HB SER 5 -3.082 -8.153 13.969 21 HG SER 5 HG SER 5 -4.031 -10.742 13.482 22 H SER 6 H SER 6 -7.301 -8.135 13.481 23 HA SER 6 HA SER 6 -7.944 -10.792 12.476 24 HB2 SER 6 1HB SER 6 -9.771 -9.315 14.388 25 HB3 SER 6 2HB SER 6 -10.152 -10.822 13.556 26 HG SER 6 HG SER 6 -9.175 -11.812 15.114 27 H GLY 7 H GLY 7 -8.344 -10.386 10.403 28 HA2 GLY 7 1HA GLY 7 -10.516 -9.240 9.318 29 HA3 GLY 7 2HA GLY 7 -9.476 -7.846 9.573 30 H SER 8 H SER 8 -10.506 -9.614 7.194 31 HA SER 8 HA SER 8 -8.006 -10.354 5.934 32 HB2 SER 8 1HB SER 8 -9.429 -11.082 4.056 33 HB3 SER 8 2HB SER 8 -9.988 -11.756 5.586 34 HG SER 8 HG SER 8 -11.058 -9.447 4.325 35 H GLY 9 H GLY 9 -7.833 -7.728 6.491 36 HA2 GLY 9 1HA GLY 9 -7.484 -5.646 5.582 37 HA3 GLY 9 2HA GLY 9 -7.125 -6.532 4.107 38 H GLU 10 H GLU 10 -8.332 -6.053 2.403 39 HA GLU 10 HA GLU 10 -10.060 -5.340 1.105 40 HB2 GLU 10 1HB GLU 10 -11.273 -6.989 2.750 41 HB3 GLU 10 2HB GLU 10 -11.961 -5.512 3.410 42 HG2 GLU 10 1HG GLU 10 -12.084 -6.017 0.474 43 HG3 GLU 10 2HG GLU 10 -13.216 -6.828 1.555 44 H LYS 11 H LYS 11 -8.467 -3.418 2.300 45 HA LYS 11 HA LYS 11 -10.400 -1.259 2.844 46 HB2 LYS 11 1HB LYS 11 -7.563 -1.519 3.860 47 HB3 LYS 11 2HB LYS 11 -8.623 -0.145 4.147 48 HG2 LYS 11 1HG LYS 11 -9.272 -2.948 5.023 49 HG3 LYS 11 2HG LYS 11 -8.435 -1.771 6.039 50 HD2 LYS 11 1HD LYS 11 -10.302 -0.448 6.277 51 HD3 LYS 11 2HD LYS 11 -11.016 -0.998 4.760 52 HE2 LYS 11 1HE LYS 11 -10.665 -2.924 7.016 53 HE3 LYS 11 2HE LYS 11 -12.006 -1.781 7.050 54 HZ1 LYS 11 3HZ LYS 11 -12.339 -4.086 5.979 55 HZ2 LYS 11 1HZ LYS 11 -11.531 -3.419 4.650 56 HZ3 LYS 11 2HZ LYS 11 -12.971 -2.723 5.200 57 HA PRO 12 HA PRO 12 -8.865 0.529 -0.901 58 HB2 PRO 12 1HB PRO 12 -9.979 2.985 -0.592 59 HB3 PRO 12 2HB PRO 12 -10.913 1.558 -1.057 60 HG2 PRO 12 1HG PRO 12 -10.622 2.837 1.634 61 HG3 PRO 12 2HG PRO 12 -12.080 2.203 0.848 62 HD2 PRO 12 1HD PRO 12 -10.725 0.818 2.740 63 HD3 PRO 12 2HD PRO 12 -11.584 0.022 1.406 64 H PHE 13 H PHE 13 -8.318 1.873 2.272 65 HA PHE 13 HA PHE 13 -6.219 3.638 1.250 66 HB2 PHE 13 1HB PHE 13 -7.165 3.388 4.106 67 HB3 PHE 13 2HB PHE 13 -6.237 4.703 3.392 68 HD1 PHE 13 HD1 PHE 13 -7.446 5.852 1.318 69 HD2 PHE 13 HD2 PHE 13 -9.404 3.725 4.442 70 HE1 PHE 13 HE1 PHE 13 -9.533 7.059 0.828 71 HE2 PHE 13 HE2 PHE 13 -11.494 4.929 3.956 72 HZ PHE 13 HZ PHE 13 -11.561 6.598 2.147 73 H GLN 14 H GLN 14 -4.621 2.144 0.724 74 HA GLN 14 HA GLN 14 -3.402 0.772 3.029 75 HB2 GLN 14 1HB GLN 14 -3.527 -0.137 0.150 76 HB3 GLN 14 2HB GLN 14 -2.547 -0.910 1.389 77 HG2 GLN 14 1HG GLN 14 -4.852 -1.041 2.652 78 HG3 GLN 14 2HG GLN 14 -5.492 -0.922 1.014 79 HE21 GLN 14 1HE2 GLN 14 -2.923 -2.649 2.755 80 HE22 GLN 14 2HE2 GLN 14 -3.222 -4.184 2.020 81 H CYS 15 H CYS 15 -1.298 1.155 3.415 82 HA CYS 15 HA CYS 15 0.028 3.340 2.397 83 HB2 CYS 15 1HB CYS 15 0.543 1.722 4.430 84 HB3 CYS 15 2HB CYS 15 1.655 0.994 3.275 85 H GLU 16 H GLU 16 2.269 3.201 1.300 86 HA GLU 16 HA GLU 16 2.025 1.467 -1.070 87 HB2 GLU 16 1HB GLU 16 2.716 4.345 -0.776 88 HB3 GLU 16 2HB GLU 16 3.566 3.434 -2.016 89 HG2 GLU 16 1HG GLU 16 1.253 2.684 -2.797 90 HG3 GLU 16 2HG GLU 16 0.632 3.984 -1.781 91 H GLU 17 H GLU 17 4.026 2.558 1.514 92 HA GLU 17 HA GLU 17 6.414 1.336 0.349 93 HB2 GLU 17 1HB GLU 17 6.451 3.606 1.504 94 HB3 GLU 17 2HB GLU 17 6.213 2.734 3.012 95 HG2 GLU 17 1HG GLU 17 8.487 2.964 2.981 96 HG3 GLU 17 2HG GLU 17 8.294 1.378 2.237 97 H CYS 18 H CYS 18 3.996 0.817 2.782 98 HA CYS 18 HA CYS 18 5.249 -1.763 3.421 99 HB2 CYS 18 1HB CYS 18 4.908 -1.527 5.738 100 HB3 CYS 18 2HB CYS 18 5.576 0.021 5.234 101 H GLY 19 H GLY 19 2.743 -0.343 2.010 102 HA2 GLY 19 1HA GLY 19 0.480 -0.801 1.768 103 HA3 GLY 19 2HA GLY 19 1.105 -2.438 1.642 104 H LYS 20 H LYS 20 -0.052 -0.027 3.963 105 HA LYS 20 HA LYS 20 -0.634 -2.156 5.884 106 HB2 LYS 20 1HB LYS 20 -0.300 0.795 6.044 107 HB3 LYS 20 2HB LYS 20 -1.398 0.046 7.195 108 HG2 LYS 20 1HG LYS 20 1.294 -1.156 6.857 109 HG3 LYS 20 2HG LYS 20 1.165 0.378 7.721 110 HD2 LYS 20 1HD LYS 20 -0.544 -2.005 8.394 111 HD3 LYS 20 2HD LYS 20 1.042 -1.741 9.123 112 HE2 LYS 20 1HE LYS 20 0.342 0.262 10.155 113 HE3 LYS 20 2HE LYS 20 -1.118 0.349 9.171 114 HZ1 LYS 20 3HZ LYS 20 -0.534 -1.459 11.433 115 HZ2 LYS 20 1HZ LYS 20 -1.746 -1.822 10.311 116 HZ3 LYS 20 2HZ LYS 20 -1.844 -0.408 11.232 117 H ARG 21 H ARG 21 -2.772 -1.354 7.229 118 HA ARG 21 HA ARG 21 -4.911 -1.005 5.238 119 HB2 ARG 21 1HB ARG 21 -4.773 -3.005 7.492 120 HB3 ARG 21 2HB ARG 21 -6.274 -2.588 6.677 121 HG2 ARG 21 1HG ARG 21 -5.678 -3.646 4.736 122 HG3 ARG 21 2HG ARG 21 -3.949 -3.463 5.039 123 HD2 ARG 21 1HD ARG 21 -4.032 -5.163 6.755 124 HD3 ARG 21 2HD ARG 21 -5.783 -5.287 6.589 125 HE ARG 21 HE ARG 21 -4.305 -5.821 4.169 126 HH11 ARG 21 1HH1 ARG 21 -5.686 -7.158 7.072 127 HH12 ARG 21 2HH1 ARG 21 -5.796 -8.765 6.435 128 HH21 ARG 21 1HH2 ARG 21 -4.445 -7.933 3.319 129 HH22 ARG 21 2HH2 ARG 21 -5.089 -9.205 4.301 130 H PHE 22 H PHE 22 -6.190 0.657 5.681 131 HA PHE 22 HA PHE 22 -6.676 1.392 8.476 132 HB2 PHE 22 1HB PHE 22 -6.069 3.464 6.366 133 HB3 PHE 22 2HB PHE 22 -6.239 3.710 8.101 134 HD1 PHE 22 HD1 PHE 22 -4.494 2.783 9.638 135 HD2 PHE 22 HD2 PHE 22 -4.001 2.893 5.412 136 HE1 PHE 22 HE1 PHE 22 -2.066 2.502 9.917 137 HE2 PHE 22 HE2 PHE 22 -1.572 2.611 5.684 138 HZ PHE 22 HZ PHE 22 -0.602 2.415 7.939 139 H THR 23 H THR 23 -8.666 2.353 8.879 140 HA THR 23 HA THR 23 -10.733 1.711 7.009 141 HB THR 23 HB THR 23 -12.275 2.660 8.681 142 HG1 THR 23 HG1 THR 23 -11.279 3.393 10.686 143 HG21 THR 23 3HG2 THR 23 -11.269 0.329 8.867 144 HG22 THR 23 1HG2 THR 23 -11.959 1.008 10.340 145 HG23 THR 23 2HG2 THR 23 -10.210 0.998 10.108 146 H GLN 24 H GLN 24 -9.630 4.786 8.443 147 HA GLN 24 HA GLN 24 -11.037 6.234 6.323 148 HB2 GLN 24 1HB GLN 24 -9.807 7.139 8.925 149 HB3 GLN 24 2HB GLN 24 -10.448 8.253 7.725 150 HG2 GLN 24 1HG GLN 24 -12.652 7.340 7.971 151 HG3 GLN 24 2HG GLN 24 -12.050 6.073 9.039 152 HE21 GLN 24 1HE2 GLN 24 -14.067 8.200 9.440 153 HE22 GLN 24 2HE2 GLN 24 -13.558 9.050 10.856 154 H ASN 25 H ASN 25 -9.900 8.170 5.411 155 HA ASN 25 HA ASN 25 -7.412 7.346 4.278 156 HB2 ASN 25 1HB ASN 25 -7.535 9.809 3.371 157 HB3 ASN 25 2HB ASN 25 -8.654 8.588 2.772 158 HD21 ASN 25 1HD2 ASN 25 -10.241 10.032 2.221 159 HD22 ASN 25 2HD2 ASN 25 -11.163 10.909 3.390 160 H SER 26 H SER 26 -8.357 9.990 6.463 161 HA SER 26 HA SER 26 -6.043 11.326 6.842 162 HB2 SER 26 1HB SER 26 -7.991 11.987 8.070 163 HB3 SER 26 2HB SER 26 -8.038 10.452 8.938 164 HG SER 26 HG SER 26 -6.869 11.431 10.373 165 H HIS 27 H HIS 27 -6.919 8.395 8.674 166 HA HIS 27 HA HIS 27 -4.650 8.066 10.170 167 HB2 HIS 27 1HB HIS 27 -6.333 5.945 8.826 168 HB3 HIS 27 2HB HIS 27 -5.119 5.603 10.055 169 HD1 HIS 27 HD1 HIS 27 -8.393 5.307 10.122 170 HD2 HIS 27 HD2 HIS 27 -5.990 8.019 12.154 171 HE1 HIS 27 HE1 HIS 27 -9.740 6.035 12.117 172 H LEU 28 H LEU 28 -5.144 7.176 6.788 173 HA LEU 28 HA LEU 28 -2.621 5.892 6.480 174 HB2 LEU 28 1HB LEU 28 -4.306 5.281 4.957 175 HB3 LEU 28 2HB LEU 28 -4.662 6.959 4.555 176 HG LEU 28 HG LEU 28 -2.348 7.038 3.502 177 HD11 LEU 28 1HD1 LEU 28 -2.515 4.090 3.219 178 HD12 LEU 28 2HD1 LEU 28 -1.855 4.740 4.719 179 HD13 LEU 28 3HD1 LEU 28 -1.112 5.157 3.175 180 HD21 LEU 28 3HD2 LEU 28 -4.452 6.925 2.229 181 HD22 LEU 28 1HD2 LEU 28 -4.378 5.164 2.293 182 HD23 LEU 28 2HD2 LEU 28 -3.135 6.068 1.427 183 H HIS 29 H HIS 29 -3.845 9.112 5.604 184 HA HIS 29 HA HIS 29 -1.568 10.114 4.376 185 HB2 HIS 29 1HB HIS 29 -3.701 11.491 6.007 186 HB3 HIS 29 2HB HIS 29 -2.429 12.373 5.168 187 HD1 HIS 29 HD1 HIS 29 -5.463 12.671 4.483 188 HD2 HIS 29 HD2 HIS 29 -2.780 10.223 2.465 189 HE1 HIS 29 HE1 HIS 29 -6.449 12.336 2.193 190 H SER 30 H SER 30 -2.440 10.113 7.812 191 HA SER 30 HA SER 30 -0.043 11.472 8.609 192 HB2 SER 30 1HB SER 30 -2.303 10.138 10.071 193 HB3 SER 30 2HB SER 30 -0.846 10.621 10.939 194 HG SER 30 HG SER 30 -1.203 12.754 10.080 195 H HIS 31 H HIS 31 -0.709 8.334 7.655 196 HA HIS 31 HA HIS 31 1.310 7.095 9.353 197 HB2 HIS 31 1HB HIS 31 -0.668 5.778 8.990 198 HB3 HIS 31 2HB HIS 31 -0.543 5.976 7.245 199 HD1 HIS 31 HD1 HIS 31 1.440 4.395 10.078 200 HD2 HIS 31 HD2 HIS 31 0.745 3.937 6.007 201 HE1 HIS 31 HE1 HIS 31 2.643 2.286 9.424 202 H GLN 32 H GLN 32 0.747 7.841 5.939 203 HA GLN 32 HA GLN 32 2.948 6.644 4.792 204 HB2 GLN 32 1HB GLN 32 1.440 9.153 4.130 205 HB3 GLN 32 2HB GLN 32 2.843 8.681 3.180 206 HG2 GLN 32 1HG GLN 32 1.695 6.448 2.854 207 HG3 GLN 32 2HG GLN 32 0.251 7.209 3.519 208 HE21 GLN 32 1HE2 GLN 32 -1.096 7.647 1.933 209 HE22 GLN 32 2HE2 GLN 32 -0.683 8.346 0.408 210 H ARG 33 H ARG 33 2.750 9.898 6.212 211 HA ARG 33 HA ARG 33 5.320 10.772 5.701 212 HB2 ARG 33 1HB ARG 33 5.056 12.240 7.659 213 HB3 ARG 33 2HB ARG 33 3.612 12.221 6.655 214 HG2 ARG 33 1HG ARG 33 2.643 12.032 8.696 215 HG3 ARG 33 2HG ARG 33 2.901 10.320 8.352 216 HD2 ARG 33 1HD ARG 33 5.107 10.539 9.562 217 HD3 ARG 33 2HD ARG 33 4.564 12.133 10.085 218 HE ARG 33 HE ARG 33 2.753 9.954 10.672 219 HH11 ARG 33 1HH1 ARG 33 5.379 11.946 11.792 220 HH12 ARG 33 2HH1 ARG 33 5.070 11.638 13.468 221 HH21 ARG 33 1HH2 ARG 33 2.336 9.541 12.876 222 HH22 ARG 33 2HH2 ARG 33 3.340 10.269 14.084 223 H VAL 34 H VAL 34 4.232 8.377 7.953 224 HA VAL 34 HA VAL 34 6.257 8.332 9.833 225 HB VAL 34 HB VAL 34 4.904 5.920 8.615 226 HG11 VAL 34 1HG1 VAL 34 6.984 5.554 10.017 227 HG12 VAL 34 2HG1 VAL 34 6.055 6.178 11.381 228 HG13 VAL 34 3HG1 VAL 34 5.525 4.717 10.546 229 HG21 VAL 34 3HG2 VAL 34 3.524 7.892 9.661 230 HG22 VAL 34 1HG2 VAL 34 3.122 6.216 10.034 231 HG23 VAL 34 2HG2 VAL 34 4.054 7.176 11.183 232 H HIS 35 H HIS 35 6.212 6.933 6.587 233 HA HIS 35 HA HIS 35 8.903 5.884 6.904 234 HB2 HIS 35 1HB HIS 35 7.224 5.905 4.394 235 HB3 HIS 35 2HB HIS 35 8.602 4.870 4.757 236 HD1 HIS 35 HD1 HIS 35 8.187 2.829 6.274 237 HD2 HIS 35 HD2 HIS 35 4.794 5.117 5.557 238 HE1 HIS 35 HE1 HIS 35 6.254 1.432 7.069 239 H THR 36 H THR 36 8.223 8.826 6.882 240 HA THR 36 HA THR 36 8.969 10.142 4.590 241 HB THR 36 HB THR 36 8.219 11.383 6.518 242 HG1 THR 36 HG1 THR 36 10.832 12.337 6.381 243 HG21 THR 36 3HG2 THR 36 8.946 10.479 8.472 244 HG22 THR 36 1HG2 THR 36 10.191 11.716 8.304 245 HG23 THR 36 2HG2 THR 36 10.527 10.056 7.815 246 H GLY 37 H GLY 37 10.897 8.100 6.541 247 HA2 GLY 37 1HA GLY 37 13.164 8.517 4.783 248 HA3 GLY 37 2HA GLY 37 13.444 8.961 6.460 249 H GLU 38 H GLU 38 14.352 7.435 7.653 250 HA GLU 38 HA GLU 38 14.298 4.676 6.717 251 HB2 GLU 38 1HB GLU 38 15.912 6.106 8.825 252 HB3 GLU 38 2HB GLU 38 15.968 4.361 8.615 253 HG2 GLU 38 1HG GLU 38 16.608 6.340 6.442 254 HG3 GLU 38 2HG GLU 38 17.810 5.600 7.498 255 H LYS 39 H LYS 39 11.945 4.614 7.296 256 HA LYS 39 HA LYS 39 10.196 4.232 8.758 257 HB2 LYS 39 1HB LYS 39 11.537 2.054 8.327 258 HB3 LYS 39 2HB LYS 39 12.073 2.236 9.992 259 HG2 LYS 39 1HG LYS 39 9.726 2.224 10.727 260 HG3 LYS 39 2HG LYS 39 9.223 1.975 9.054 261 HD2 LYS 39 1HD LYS 39 10.821 -0.069 9.147 262 HD3 LYS 39 2HD LYS 39 10.669 0.110 10.897 263 HE2 LYS 39 1HE LYS 39 8.405 -0.382 10.878 264 HE3 LYS 39 2HE LYS 39 8.223 0.046 9.177 265 HZ1 LYS 39 3HZ LYS 39 8.714 -2.017 8.545 266 HZ2 LYS 39 1HZ LYS 39 8.469 -2.471 10.157 267 HZ3 LYS 39 2HZ LYS 39 10.031 -2.140 9.599 268 HA PRO 40 HA PRO 40 12.324 6.426 12.376 269 HB2 PRO 40 1HB PRO 40 11.219 8.874 11.981 270 HB3 PRO 40 2HB PRO 40 12.754 8.384 11.255 271 HG2 PRO 40 1HG PRO 40 10.018 8.444 10.041 272 HG3 PRO 40 2HG PRO 40 11.564 8.957 9.340 273 HD2 PRO 40 1HD PRO 40 10.416 6.576 8.751 274 HD3 PRO 40 2HD PRO 40 12.177 6.802 8.797 275 H SER 41 H SER 41 11.323 6.627 14.322 276 HA SER 41 HA SER 41 8.451 6.103 14.383 277 HB2 SER 41 1HB SER 41 8.867 5.699 16.834 278 HB3 SER 41 2HB SER 41 9.760 4.625 15.756 279 HG SER 41 HG SER 41 11.051 5.515 17.460 280 H GLY 42 H GLY 42 10.713 8.194 16.196 281 HA2 GLY 42 1HA GLY 42 9.468 10.615 15.740 282 HA3 GLY 42 2HA GLY 42 8.634 9.914 17.119 283 HA PRO 43 HA PRO 43 12.627 12.176 18.341 284 HB2 PRO 43 1HB PRO 43 11.484 14.340 19.515 285 HB3 PRO 43 2HB PRO 43 11.930 14.298 17.805 286 HG2 PRO 43 1HG PRO 43 9.251 13.880 19.074 287 HG3 PRO 43 2HG PRO 43 9.669 14.808 17.622 288 HD2 PRO 43 1HD PRO 43 8.617 12.315 17.506 289 HD3 PRO 43 2HD PRO 43 9.761 12.926 16.294 290 H SER 44 H SER 44 12.893 10.509 19.853 291 HA SER 44 HA SER 44 12.670 9.375 21.840 292 HB2 SER 44 1HB SER 44 13.133 10.779 23.771 293 HB3 SER 44 2HB SER 44 14.074 11.354 22.394 294 HG SER 44 HG SER 44 11.549 12.470 22.824 295 H SER 45 H SER 45 10.200 9.540 20.621 296 HA SER 45 HA SER 45 8.404 9.947 22.923 297 HB2 SER 45 1HB SER 45 7.908 10.476 19.991 298 HB3 SER 45 2HB SER 45 6.602 10.347 21.169 299 HG SER 45 HG SER 45 8.372 12.391 20.727 300 H GLY 46 H GLY 46 6.776 8.422 23.260 301 HA2 GLY 46 1HA GLY 46 7.310 5.781 22.958 302 HA3 GLY 46 2HA GLY 46 5.670 6.403 23.061 Start of MODEL 9 1 H1 GLY 1 H GLY 1 -12.860 -24.029 9.848 2 HA2 GLY 1 1HA GLY 1 -13.036 -26.434 8.832 3 HA3 GLY 1 2HA GLY 1 -14.395 -26.525 9.942 4 H SER 2 H SER 2 -13.119 -24.256 7.502 5 HA SER 2 HA SER 2 -15.882 -23.931 6.528 6 HB2 SER 2 1HB SER 2 -13.619 -21.931 6.321 7 HB3 SER 2 2HB SER 2 -15.292 -21.679 5.822 8 HG SER 2 HG SER 2 -15.376 -20.871 7.789 9 H SER 3 H SER 3 -16.158 -23.607 4.240 10 HA SER 3 HA SER 3 -14.093 -25.004 2.680 11 HB2 SER 3 1HB SER 3 -17.071 -24.904 2.529 12 HB3 SER 3 2HB SER 3 -16.175 -25.117 1.025 13 HG SER 3 HG SER 3 -16.776 -26.964 2.773 14 H GLY 4 H GLY 4 -13.663 -22.314 3.219 15 HA2 GLY 4 1HA GLY 4 -12.719 -21.075 1.159 16 HA3 GLY 4 2HA GLY 4 -14.418 -20.933 0.732 17 H SER 5 H SER 5 -12.593 -18.774 1.172 18 HA SER 5 HA SER 5 -13.770 -17.568 3.591 19 HB2 SER 5 1HB SER 5 -11.061 -17.158 2.323 20 HB3 SER 5 2HB SER 5 -11.731 -16.038 3.509 21 HG SER 5 HG SER 5 -12.046 -18.255 4.681 22 H SER 6 H SER 6 -15.593 -16.859 2.384 23 HA SER 6 HA SER 6 -15.020 -14.700 0.463 24 HB2 SER 6 1HB SER 6 -16.322 -16.608 -0.450 25 HB3 SER 6 2HB SER 6 -17.570 -16.307 0.759 26 HG SER 6 HG SER 6 -16.725 -14.524 -1.283 27 H GLY 7 H GLY 7 -15.886 -12.692 0.763 28 HA2 GLY 7 1HA GLY 7 -17.999 -11.771 2.115 29 HA3 GLY 7 2HA GLY 7 -16.892 -12.128 3.432 30 H SER 8 H SER 8 -16.465 -10.090 4.127 31 HA SER 8 HA SER 8 -14.829 -8.447 2.356 32 HB2 SER 8 1HB SER 8 -17.459 -7.624 3.525 33 HB3 SER 8 2HB SER 8 -16.184 -6.418 3.353 34 HG SER 8 HG SER 8 -16.166 -7.574 1.078 35 H GLY 9 H GLY 9 -13.026 -7.963 3.407 36 HA2 GLY 9 1HA GLY 9 -13.167 -7.227 6.238 37 HA3 GLY 9 2HA GLY 9 -12.130 -8.578 5.801 38 H GLU 10 H GLU 10 -11.046 -7.676 3.423 39 HA GLU 10 HA GLU 10 -8.849 -6.241 4.203 40 HB2 GLU 10 1HB GLU 10 -10.141 -6.266 1.471 41 HB3 GLU 10 2HB GLU 10 -8.507 -5.711 1.802 42 HG2 GLU 10 1HG GLU 10 -8.019 -8.003 2.700 43 HG3 GLU 10 2HG GLU 10 -9.590 -8.500 2.071 44 H LYS 11 H LYS 11 -8.215 -4.034 3.169 45 HA LYS 11 HA LYS 11 -10.400 -2.115 3.644 46 HB2 LYS 11 1HB LYS 11 -7.498 -1.870 4.456 47 HB3 LYS 11 2HB LYS 11 -8.681 -0.574 4.579 48 HG2 LYS 11 1HG LYS 11 -10.016 -2.334 5.982 49 HG3 LYS 11 2HG LYS 11 -8.423 -3.067 6.186 50 HD2 LYS 11 1HD LYS 11 -7.598 -0.820 6.951 51 HD3 LYS 11 2HD LYS 11 -9.278 -0.279 6.949 52 HE2 LYS 11 1HE LYS 11 -8.493 -2.753 8.437 53 HE3 LYS 11 2HE LYS 11 -8.207 -1.165 9.148 54 HZ1 LYS 11 3HZ LYS 11 -10.774 -2.446 8.466 55 HZ2 LYS 11 1HZ LYS 11 -10.663 -0.762 8.595 56 HZ3 LYS 11 2HZ LYS 11 -10.293 -1.739 9.925 57 HA PRO 12 HA PRO 12 -9.471 -0.491 -0.341 58 HB2 PRO 12 1HB PRO 12 -10.485 2.010 -0.038 59 HB3 PRO 12 2HB PRO 12 -11.503 0.575 -0.215 60 HG2 PRO 12 1HG PRO 12 -10.724 2.049 2.271 61 HG3 PRO 12 2HG PRO 12 -12.305 1.394 1.808 62 HD2 PRO 12 1HD PRO 12 -10.652 0.125 3.536 63 HD3 PRO 12 2HD PRO 12 -11.743 -0.749 2.442 64 H PHE 13 H PHE 13 -8.770 1.711 2.377 65 HA PHE 13 HA PHE 13 -6.671 3.024 0.890 66 HB2 PHE 13 1HB PHE 13 -7.398 3.331 3.809 67 HB3 PHE 13 2HB PHE 13 -6.412 4.429 2.848 68 HD1 PHE 13 HD1 PHE 13 -7.491 5.683 0.956 69 HD2 PHE 13 HD2 PHE 13 -9.731 3.527 3.863 70 HE1 PHE 13 HE1 PHE 13 -9.505 6.958 0.345 71 HE2 PHE 13 HE2 PHE 13 -11.748 4.798 3.256 72 HZ PHE 13 HZ PHE 13 -11.637 6.515 1.495 73 H GLN 14 H GLN 14 -4.682 2.250 0.727 74 HA GLN 14 HA GLN 14 -3.457 0.934 3.031 75 HB2 GLN 14 1HB GLN 14 -3.614 -0.257 0.260 76 HB3 GLN 14 2HB GLN 14 -2.516 -0.829 1.508 77 HG2 GLN 14 1HG GLN 14 -4.756 -0.996 2.898 78 HG3 GLN 14 2HG GLN 14 -5.458 -1.121 1.286 79 HE21 GLN 14 1HE2 GLN 14 -2.849 -2.462 3.271 80 HE22 GLN 14 2HE2 GLN 14 -2.974 -4.072 2.656 81 H CYS 15 H CYS 15 -1.272 1.248 3.213 82 HA CYS 15 HA CYS 15 -0.125 3.489 2.037 83 HB2 CYS 15 1HB CYS 15 0.560 2.024 4.133 84 HB3 CYS 15 2HB CYS 15 1.645 1.270 2.969 85 H GLU 16 H GLU 16 2.221 3.186 0.973 86 HA GLU 16 HA GLU 16 1.814 1.476 -1.392 87 HB2 GLU 16 1HB GLU 16 1.837 4.123 -1.518 88 HB3 GLU 16 2HB GLU 16 3.578 3.879 -1.511 89 HG2 GLU 16 1HG GLU 16 1.920 2.309 -3.415 90 HG3 GLU 16 2HG GLU 16 2.232 4.010 -3.753 91 H GLU 17 H GLU 17 4.055 2.610 1.037 92 HA GLU 17 HA GLU 17 6.232 1.029 -0.093 93 HB2 GLU 17 1HB GLU 17 6.391 2.559 2.485 94 HB3 GLU 17 2HB GLU 17 7.678 2.166 1.354 95 HG2 GLU 17 1HG GLU 17 7.424 4.360 0.862 96 HG3 GLU 17 2HG GLU 17 6.238 3.688 -0.256 97 H CYS 18 H CYS 18 3.908 0.964 2.486 98 HA CYS 18 HA CYS 18 5.012 -1.622 3.361 99 HB2 CYS 18 1HB CYS 18 4.587 -1.141 5.627 100 HB3 CYS 18 2HB CYS 18 5.322 0.329 4.996 101 H GLY 19 H GLY 19 2.566 -0.218 1.773 102 HA2 GLY 19 1HA GLY 19 0.282 -0.621 1.556 103 HA3 GLY 19 2HA GLY 19 0.889 -2.266 1.441 104 H LYS 20 H LYS 20 0.208 0.125 4.000 105 HA LYS 20 HA LYS 20 -0.547 -1.974 5.836 106 HB2 LYS 20 1HB LYS 20 -0.176 0.974 5.980 107 HB3 LYS 20 2HB LYS 20 -1.254 0.239 7.159 108 HG2 LYS 20 1HG LYS 20 1.418 -0.990 6.758 109 HG3 LYS 20 2HG LYS 20 1.323 0.544 7.625 110 HD2 LYS 20 1HD LYS 20 -0.317 -0.454 9.167 111 HD3 LYS 20 2HD LYS 20 -0.161 -1.992 8.315 112 HE2 LYS 20 1HE LYS 20 1.227 -2.138 10.228 113 HE3 LYS 20 2HE LYS 20 2.300 -1.905 8.849 114 HZ1 LYS 20 3HZ LYS 20 1.390 0.295 10.619 115 HZ2 LYS 20 1HZ LYS 20 2.577 0.375 9.416 116 HZ3 LYS 20 2HZ LYS 20 2.853 -0.529 10.819 117 H ARG 21 H ARG 21 -2.644 -1.135 7.227 118 HA ARG 21 HA ARG 21 -4.823 -0.803 5.274 119 HB2 ARG 21 1HB ARG 21 -4.773 -2.653 7.666 120 HB3 ARG 21 2HB ARG 21 -6.185 -2.343 6.665 121 HG2 ARG 21 1HG ARG 21 -5.407 -3.595 4.930 122 HG3 ARG 21 2HG ARG 21 -3.714 -3.282 5.319 123 HD2 ARG 21 1HD ARG 21 -4.175 -5.584 5.783 124 HD3 ARG 21 2HD ARG 21 -3.974 -4.742 7.319 125 HE ARG 21 HE ARG 21 -6.199 -5.119 7.797 126 HH11 ARG 21 1HH1 ARG 21 -5.513 -6.000 4.500 127 HH12 ARG 21 2HH1 ARG 21 -7.027 -6.808 4.263 128 HH21 ARG 21 1HH2 ARG 21 -8.197 -6.178 7.497 129 HH22 ARG 21 2HH2 ARG 21 -8.554 -6.907 5.968 130 H PHE 22 H PHE 22 -6.340 0.671 5.771 131 HA PHE 22 HA PHE 22 -6.675 1.580 8.511 132 HB2 PHE 22 1HB PHE 22 -6.094 3.615 6.363 133 HB3 PHE 22 2HB PHE 22 -6.194 3.870 8.102 134 HD1 PHE 22 HD2 PHE 22 -4.135 2.543 5.371 135 HD2 PHE 22 HD1 PHE 22 -4.338 3.400 9.535 136 HE1 PHE 22 HE2 PHE 22 -1.702 2.233 5.549 137 HE2 PHE 22 HE1 PHE 22 -1.904 3.091 9.720 138 HZ PHE 22 HZ PHE 22 -0.583 2.506 7.726 139 H THR 23 H THR 23 -8.699 2.333 8.933 140 HA THR 23 HA THR 23 -10.725 1.825 6.971 141 HB THR 23 HB THR 23 -11.121 1.341 9.346 142 HG1 THR 23 HG1 THR 23 -12.844 3.409 8.403 143 HG21 THR 23 3HG2 THR 23 -11.144 4.336 9.729 144 HG22 THR 23 1HG2 THR 23 -9.847 3.265 10.258 145 HG23 THR 23 2HG2 THR 23 -11.458 3.113 10.960 146 H GLN 24 H GLN 24 -9.239 4.687 8.377 147 HA GLN 24 HA GLN 24 -10.902 6.371 6.629 148 HB2 GLN 24 1HB GLN 24 -10.700 6.678 9.245 149 HB3 GLN 24 2HB GLN 24 -9.218 7.520 8.812 150 HG2 GLN 24 1HG GLN 24 -10.802 9.207 8.930 151 HG3 GLN 24 2HG GLN 24 -10.677 8.871 7.204 152 HE21 GLN 24 1HE2 GLN 24 -12.704 8.912 9.953 153 HE22 GLN 24 2HE2 GLN 24 -14.152 8.377 9.178 154 H ASN 25 H ASN 25 -9.988 7.510 5.028 155 HA ASN 25 HA ASN 25 -7.459 6.945 4.055 156 HB2 ASN 25 1HB ASN 25 -9.200 7.936 2.664 157 HB3 ASN 25 2HB ASN 25 -9.133 9.425 3.603 158 HD21 ASN 25 1HD2 ASN 25 -8.326 10.917 2.310 159 HD22 ASN 25 2HD2 ASN 25 -6.887 10.765 1.366 160 H SER 26 H SER 26 -8.494 9.488 6.253 161 HA SER 26 HA SER 26 -6.242 11.106 6.246 162 HB2 SER 26 1HB SER 26 -8.202 11.820 7.430 163 HB3 SER 26 2HB SER 26 -8.143 10.414 8.493 164 HG SER 26 HG SER 26 -7.295 12.415 9.395 165 H HIS 27 H HIS 27 -6.924 8.308 8.339 166 HA HIS 27 HA HIS 27 -4.719 8.247 9.926 167 HB2 HIS 27 1HB HIS 27 -6.721 6.538 9.576 168 HB3 HIS 27 2HB HIS 27 -5.500 5.662 8.656 169 HD1 HIS 27 HD1 HIS 27 -6.052 3.934 10.746 170 HD2 HIS 27 HD2 HIS 27 -3.782 7.315 11.570 171 HE1 HIS 27 HE1 HIS 27 -4.874 3.442 12.913 172 H LEU 28 H LEU 28 -4.915 6.932 6.627 173 HA LEU 28 HA LEU 28 -2.267 6.007 6.485 174 HB2 LEU 28 1HB LEU 28 -3.769 5.202 4.872 175 HB3 LEU 28 2HB LEU 28 -4.275 6.827 4.412 176 HG LEU 28 HG LEU 28 -2.068 7.188 3.369 177 HD11 LEU 28 1HD1 LEU 28 -0.352 5.762 3.530 178 HD12 LEU 28 2HD1 LEU 28 -1.382 4.345 3.336 179 HD13 LEU 28 3HD1 LEU 28 -1.224 5.109 4.917 180 HD21 LEU 28 3HD2 LEU 28 -2.473 5.100 1.692 181 HD22 LEU 28 1HD2 LEU 28 -3.410 6.595 1.667 182 HD23 LEU 28 2HD2 LEU 28 -4.033 5.178 2.513 183 H HIS 29 H HIS 29 -3.627 8.926 4.943 184 HA HIS 29 HA HIS 29 -1.478 10.155 3.949 185 HB2 HIS 29 1HB HIS 29 -3.809 11.258 5.462 186 HB3 HIS 29 2HB HIS 29 -2.513 12.351 4.983 187 HD1 HIS 29 HD1 HIS 29 -2.679 13.285 2.690 188 HD2 HIS 29 HD2 HIS 29 -4.962 9.843 3.140 189 HE1 HIS 29 HE1 HIS 29 -3.946 13.031 0.532 190 H SER 30 H SER 30 -2.387 10.474 7.383 191 HA SER 30 HA SER 30 -0.022 11.861 8.108 192 HB2 SER 30 1HB SER 30 -2.157 11.931 9.404 193 HB3 SER 30 2HB SER 30 -1.861 10.267 9.910 194 HG SER 30 HG SER 30 0.193 12.099 10.315 195 H HIS 31 H HIS 31 -1.007 8.465 8.354 196 HA HIS 31 HA HIS 31 1.140 7.449 9.768 197 HB2 HIS 31 1HB HIS 31 -0.534 5.891 9.414 198 HB3 HIS 31 2HB HIS 31 -0.705 6.306 7.711 199 HD1 HIS 31 HD1 HIS 31 1.412 4.264 10.046 200 HD2 HIS 31 HD2 HIS 31 0.894 4.859 5.967 201 HE1 HIS 31 HE1 HIS 31 2.730 2.438 8.928 202 H GLN 32 H GLN 32 0.946 8.408 6.413 203 HA GLN 32 HA GLN 32 3.167 7.140 5.353 204 HB2 GLN 32 1HB GLN 32 2.111 9.908 4.755 205 HB3 GLN 32 2HB GLN 32 3.277 9.046 3.759 206 HG2 GLN 32 1HG GLN 32 1.433 7.195 3.726 207 HG3 GLN 32 2HG GLN 32 0.370 8.538 4.145 208 HE21 GLN 32 1HE2 GLN 32 0.883 6.805 1.674 209 HE22 GLN 32 2HE2 GLN 32 0.975 7.956 0.389 210 H ARG 33 H ARG 33 3.012 9.629 7.707 211 HA ARG 33 HA ARG 33 5.507 10.866 7.315 212 HB2 ARG 33 1HB ARG 33 5.210 11.841 9.431 213 HB3 ARG 33 2HB ARG 33 3.575 11.597 8.831 214 HG2 ARG 33 1HG ARG 33 3.257 9.701 10.233 215 HG3 ARG 33 2HG ARG 33 4.963 9.680 10.685 216 HD2 ARG 33 1HD ARG 33 3.349 12.128 11.222 217 HD3 ARG 33 2HD ARG 33 3.154 10.728 12.276 218 HE ARG 33 HE ARG 33 5.835 11.064 12.188 219 HH11 ARG 33 1HH1 ARG 33 3.179 13.206 12.880 220 HH12 ARG 33 2HH1 ARG 33 4.092 14.197 13.969 221 HH21 ARG 33 1HH2 ARG 33 7.048 12.362 13.619 222 HH22 ARG 33 2HH2 ARG 33 6.293 13.717 14.388 223 H VAL 34 H VAL 34 4.624 7.813 8.681 224 HA VAL 34 HA VAL 34 6.878 7.329 10.291 225 HB VAL 34 HB VAL 34 6.327 4.942 10.066 226 HG11 VAL 34 1HG1 VAL 34 4.888 6.848 11.330 227 HG12 VAL 34 2HG1 VAL 34 3.638 6.106 10.330 228 HG13 VAL 34 3HG1 VAL 34 4.567 5.119 11.459 229 HG21 VAL 34 3HG2 VAL 34 3.927 4.959 8.640 230 HG22 VAL 34 1HG2 VAL 34 5.066 5.867 7.645 231 HG23 VAL 34 2HG2 VAL 34 5.452 4.222 8.150 232 H HIS 35 H HIS 35 6.578 7.574 6.922 233 HA HIS 35 HA HIS 35 9.126 6.150 6.522 234 HB2 HIS 35 1HB HIS 35 7.103 6.831 4.385 235 HB3 HIS 35 2HB HIS 35 8.492 5.758 4.243 236 HD1 HIS 35 HD1 HIS 35 8.314 3.545 5.862 237 HD2 HIS 35 HD2 HIS 35 4.788 5.552 4.969 238 HE1 HIS 35 HE1 HIS 35 6.467 1.912 6.359 239 H THR 36 H THR 36 8.379 9.042 7.294 240 HA THR 36 HA THR 36 8.861 10.925 5.421 241 HB THR 36 HB THR 36 10.404 12.001 7.311 242 HG1 THR 36 HG1 THR 36 10.176 9.739 8.361 243 HG21 THR 36 3HG2 THR 36 8.570 13.216 7.740 244 HG22 THR 36 1HG2 THR 36 7.673 11.812 8.316 245 HG23 THR 36 2HG2 THR 36 7.749 12.162 6.589 246 H GLY 37 H GLY 37 11.329 8.891 6.955 247 HA2 GLY 37 1HA GLY 37 13.010 8.423 4.942 248 HA3 GLY 37 2HA GLY 37 13.421 10.088 5.322 249 H GLU 38 H GLU 38 13.865 6.813 6.143 250 HA GLU 38 HA GLU 38 15.454 7.609 8.494 251 HB2 GLU 38 1HB GLU 38 14.943 5.523 9.551 252 HB3 GLU 38 2HB GLU 38 13.426 6.247 9.038 253 HG2 GLU 38 1HG GLU 38 14.793 4.289 7.255 254 HG3 GLU 38 2HG GLU 38 13.881 3.714 8.649 255 H LYS 39 H LYS 39 17.386 6.394 8.888 256 HA LYS 39 HA LYS 39 18.497 5.194 6.437 257 HB2 LYS 39 1HB LYS 39 19.690 7.198 6.903 258 HB3 LYS 39 2HB LYS 39 19.802 6.818 8.616 259 HG2 LYS 39 1HG LYS 39 21.381 5.083 8.207 260 HG3 LYS 39 2HG LYS 39 21.136 5.196 6.462 261 HD2 LYS 39 1HD LYS 39 23.142 6.343 6.843 262 HD3 LYS 39 2HD LYS 39 21.931 7.619 6.695 263 HE2 LYS 39 1HE LYS 39 21.759 7.595 9.205 264 HE3 LYS 39 2HE LYS 39 23.160 6.525 9.218 265 HZ1 LYS 39 3HZ LYS 39 23.992 8.682 9.518 266 HZ2 LYS 39 1HZ LYS 39 23.022 9.334 8.294 267 HZ3 LYS 39 2HZ LYS 39 24.315 8.317 7.898 268 HA PRO 40 HA PRO 40 18.780 1.429 8.747 269 HB2 PRO 40 1HB PRO 40 20.349 0.074 6.994 270 HB3 PRO 40 2HB PRO 40 18.628 0.363 6.717 271 HG2 PRO 40 1HG PRO 40 20.996 1.831 5.622 272 HG3 PRO 40 2HG PRO 40 19.515 1.319 4.791 273 HD2 PRO 40 1HD PRO 40 19.902 3.860 5.644 274 HD3 PRO 40 2HD PRO 40 18.297 3.103 5.595 275 H SER 41 H SER 41 20.643 -0.164 9.304 276 HA SER 41 HA SER 41 23.212 1.165 9.658 277 HB2 SER 41 1HB SER 41 21.733 1.712 11.652 278 HB3 SER 41 2HB SER 41 21.782 -0.006 12.048 279 HG SER 41 HG SER 41 23.768 1.925 12.239 280 H GLY 42 H GLY 42 24.853 -0.341 10.608 281 HA2 GLY 42 1HA GLY 42 24.205 -3.161 10.033 282 HA3 GLY 42 2HA GLY 42 25.638 -2.415 9.341 283 HA PRO 43 HA PRO 43 27.979 -3.601 12.848 284 HB2 PRO 43 1HB PRO 43 29.766 -1.565 13.023 285 HB3 PRO 43 2HB PRO 43 29.827 -2.789 11.750 286 HG2 PRO 43 1HG PRO 43 28.713 -0.012 11.656 287 HG3 PRO 43 2HG PRO 43 29.702 -0.862 10.454 288 HD2 PRO 43 1HD PRO 43 27.016 -0.610 10.217 289 HD3 PRO 43 2HD PRO 43 27.899 -2.025 9.610 290 H SER 44 H SER 44 26.820 -0.255 12.837 291 HA SER 44 HA SER 44 27.226 0.250 15.585 292 HB2 SER 44 1HB SER 44 26.893 2.078 14.016 293 HB3 SER 44 2HB SER 44 25.273 1.495 13.635 294 HG SER 44 HG SER 44 25.249 1.749 16.199 295 H SER 45 H SER 45 24.341 -0.777 13.778 296 HA SER 45 HA SER 45 22.454 -0.831 15.745 297 HB2 SER 45 1HB SER 45 22.199 -1.513 13.302 298 HB3 SER 45 2HB SER 45 22.769 -3.110 13.789 299 HG SER 45 HG SER 45 20.319 -2.215 13.908 300 H GLY 46 H GLY 46 22.230 -1.803 17.648 301 HA2 GLY 46 1HA GLY 46 24.207 -3.568 18.665 302 HA3 GLY 46 2HA GLY 46 22.694 -3.149 19.453 Start of MODEL 10 1 H1 GLY 1 H GLY 1 -31.640 -16.746 2.974 2 HA2 GLY 1 1HA GLY 1 -29.316 -16.264 3.483 3 HA3 GLY 1 2HA GLY 1 -29.899 -17.420 4.672 4 H SER 2 H SER 2 -29.453 -19.691 4.305 5 HA SER 2 HA SER 2 -27.747 -21.240 4.153 6 HB2 SER 2 1HB SER 2 -29.245 -21.277 2.003 7 HB3 SER 2 2HB SER 2 -27.794 -20.667 1.208 8 HG SER 2 HG SER 2 -27.343 -22.801 2.874 9 H SER 3 H SER 3 -26.628 -18.795 4.818 10 HA SER 3 HA SER 3 -24.181 -18.720 3.176 11 HB2 SER 3 1HB SER 3 -23.869 -16.414 4.156 12 HB3 SER 3 2HB SER 3 -25.264 -16.580 3.089 13 HG SER 3 HG SER 3 -25.852 -15.482 4.973 14 H GLY 4 H GLY 4 -22.245 -17.879 4.527 15 HA2 GLY 4 1HA GLY 4 -21.928 -18.101 7.222 16 HA3 GLY 4 2HA GLY 4 -21.869 -19.767 6.667 17 H SER 5 H SER 5 -20.521 -19.492 4.273 18 HA SER 5 HA SER 5 -17.903 -19.722 4.895 19 HB2 SER 5 1HB SER 5 -18.705 -20.212 2.663 20 HB3 SER 5 2HB SER 5 -19.055 -18.508 2.372 21 HG SER 5 HG SER 5 -17.094 -18.425 1.639 22 H SER 6 H SER 6 -16.146 -18.441 5.233 23 HA SER 6 HA SER 6 -16.698 -15.596 5.681 24 HB2 SER 6 1HB SER 6 -14.633 -17.495 6.769 25 HB3 SER 6 2HB SER 6 -14.414 -15.750 6.893 26 HG SER 6 HG SER 6 -16.602 -17.255 7.899 27 H GLY 7 H GLY 7 -15.396 -13.974 4.829 28 HA2 GLY 7 1HA GLY 7 -13.066 -14.462 3.286 29 HA3 GLY 7 2HA GLY 7 -14.462 -14.295 2.231 30 H SER 8 H SER 8 -12.457 -12.672 4.614 31 HA SER 8 HA SER 8 -12.746 -10.164 3.294 32 HB2 SER 8 1HB SER 8 -14.878 -10.546 4.816 33 HB3 SER 8 2HB SER 8 -13.779 -10.035 6.097 34 HG SER 8 HG SER 8 -13.397 -8.126 4.903 35 H GLY 9 H GLY 9 -11.176 -8.701 3.909 36 HA2 GLY 9 1HA GLY 9 -9.782 -8.431 6.221 37 HA3 GLY 9 2HA GLY 9 -9.000 -9.803 5.449 38 H GLU 10 H GLU 10 -10.046 -6.474 4.737 39 HA GLU 10 HA GLU 10 -7.488 -5.651 3.885 40 HB2 GLU 10 1HB GLU 10 -7.840 -5.423 1.496 41 HB3 GLU 10 2HB GLU 10 -8.011 -7.109 1.964 42 HG2 GLU 10 1HG GLU 10 -10.414 -5.347 1.745 43 HG3 GLU 10 2HG GLU 10 -9.698 -6.077 0.309 44 H LYS 11 H LYS 11 -7.718 -3.506 2.549 45 HA LYS 11 HA LYS 11 -10.150 -2.044 3.202 46 HB2 LYS 11 1HB LYS 11 -7.434 -1.387 4.331 47 HB3 LYS 11 2HB LYS 11 -8.701 -0.175 4.184 48 HG2 LYS 11 1HG LYS 11 -9.223 -2.751 5.610 49 HG3 LYS 11 2HG LYS 11 -8.400 -1.418 6.422 50 HD2 LYS 11 1HD LYS 11 -10.304 0.053 5.874 51 HD3 LYS 11 2HD LYS 11 -11.130 -1.322 5.137 52 HE2 LYS 11 1HE LYS 11 -10.152 -1.597 7.932 53 HE3 LYS 11 2HE LYS 11 -11.578 -0.601 7.644 54 HZ1 LYS 11 3HZ LYS 11 -11.216 -3.488 7.155 55 HZ2 LYS 11 1HZ LYS 11 -12.409 -2.617 6.329 56 HZ3 LYS 11 2HZ LYS 11 -12.441 -2.702 8.018 57 HA PRO 12 HA PRO 12 -9.333 0.005 -0.594 58 HB2 PRO 12 1HB PRO 12 -10.468 2.429 -0.141 59 HB3 PRO 12 2HB PRO 12 -11.414 0.957 -0.391 60 HG2 PRO 12 1HG PRO 12 -10.683 2.325 2.169 61 HG3 PRO 12 2HG PRO 12 -12.234 1.617 1.682 62 HD2 PRO 12 1HD PRO 12 -10.499 0.338 3.321 63 HD3 PRO 12 2HD PRO 12 -11.557 -0.527 2.188 64 H PHE 13 H PHE 13 -8.543 1.843 2.334 65 HA PHE 13 HA PHE 13 -6.516 3.351 0.859 66 HB2 PHE 13 1HB PHE 13 -7.252 3.705 3.762 67 HB3 PHE 13 2HB PHE 13 -6.456 4.857 2.694 68 HD1 PHE 13 HD1 PHE 13 -7.817 5.735 0.702 69 HD2 PHE 13 HD2 PHE 13 -9.546 3.785 4.068 70 HE1 PHE 13 HE1 PHE 13 -9.997 6.740 0.161 71 HE2 PHE 13 HE2 PHE 13 -11.729 4.786 3.531 72 HZ PHE 13 HZ PHE 13 -11.957 6.264 1.575 73 H GLN 14 H GLN 14 -4.716 2.155 0.618 74 HA GLN 14 HA GLN 14 -3.486 1.077 3.064 75 HB2 GLN 14 1HB GLN 14 -3.515 -0.202 0.327 76 HB3 GLN 14 2HB GLN 14 -2.546 -0.766 1.681 77 HG2 GLN 14 1HG GLN 14 -4.816 -0.901 2.922 78 HG3 GLN 14 2HG GLN 14 -5.504 -0.874 1.299 79 HE21 GLN 14 1HE2 GLN 14 -2.829 -2.473 3.005 80 HE22 GLN 14 2HE2 GLN 14 -3.147 -4.050 2.376 81 H CYS 15 H CYS 15 -1.208 1.129 3.150 82 HA CYS 15 HA CYS 15 -0.029 3.403 1.961 83 HB2 CYS 15 1HB CYS 15 0.565 2.031 4.150 84 HB3 CYS 15 2HB CYS 15 1.676 1.210 3.057 85 H GLU 16 H GLU 16 2.220 3.162 0.863 86 HA GLU 16 HA GLU 16 1.925 1.227 -1.340 87 HB2 GLU 16 1HB GLU 16 2.725 4.091 -1.278 88 HB3 GLU 16 2HB GLU 16 3.535 3.052 -2.442 89 HG2 GLU 16 1HG GLU 16 1.778 3.837 -3.680 90 HG3 GLU 16 2HG GLU 16 1.117 2.323 -3.064 91 H GLU 17 H GLU 17 3.953 2.407 1.170 92 HA GLU 17 HA GLU 17 6.306 1.041 0.097 93 HB2 GLU 17 1HB GLU 17 6.686 3.270 0.979 94 HB3 GLU 17 2HB GLU 17 5.959 2.821 2.515 95 HG2 GLU 17 1HG GLU 17 7.772 1.200 2.875 96 HG3 GLU 17 2HG GLU 17 8.515 1.724 1.365 97 H CYS 18 H CYS 18 3.847 0.733 2.519 98 HA CYS 18 HA CYS 18 5.075 -1.796 3.391 99 HB2 CYS 18 1HB CYS 18 4.305 -1.408 5.662 100 HB3 CYS 18 2HB CYS 18 5.324 -0.067 5.149 101 H GLY 19 H GLY 19 2.476 -0.278 1.971 102 HA2 GLY 19 1HA GLY 19 0.288 -0.876 1.554 103 HA3 GLY 19 2HA GLY 19 0.969 -2.494 1.454 104 H LYS 20 H LYS 20 0.036 -0.141 3.967 105 HA LYS 20 HA LYS 20 -0.781 -2.334 5.703 106 HB2 LYS 20 1HB LYS 20 -0.141 0.532 6.051 107 HB3 LYS 20 2HB LYS 20 -1.397 -0.101 7.107 108 HG2 LYS 20 1HG LYS 20 0.386 -2.018 7.478 109 HG3 LYS 20 2HG LYS 20 1.499 -0.731 7.009 110 HD2 LYS 20 1HD LYS 20 0.676 0.687 8.778 111 HD3 LYS 20 2HD LYS 20 -0.572 -0.492 9.191 112 HE2 LYS 20 1HE LYS 20 0.907 -1.899 10.219 113 HE3 LYS 20 2HE LYS 20 2.259 -1.393 9.209 114 HZ1 LYS 20 3HZ LYS 20 2.770 0.303 10.583 115 HZ2 LYS 20 1HZ LYS 20 1.997 -0.664 11.736 116 HZ3 LYS 20 2HZ LYS 20 1.162 0.614 11.008 117 H ARG 21 H ARG 21 -2.859 -1.565 7.088 118 HA ARG 21 HA ARG 21 -4.964 -0.899 5.137 119 HB2 ARG 21 1HB ARG 21 -5.125 -2.943 7.360 120 HB3 ARG 21 2HB ARG 21 -6.445 -2.492 6.288 121 HG2 ARG 21 1HG ARG 21 -5.553 -3.606 4.493 122 HG3 ARG 21 2HG ARG 21 -3.902 -3.490 5.105 123 HD2 ARG 21 1HD ARG 21 -4.218 -5.236 6.625 124 HD3 ARG 21 2HD ARG 21 -5.975 -5.121 6.529 125 HE ARG 21 HE ARG 21 -5.255 -5.816 4.013 126 HH11 ARG 21 1HH1 ARG 21 -4.556 -7.129 7.161 127 HH12 ARG 21 2HH1 ARG 21 -4.404 -8.758 6.591 128 HH21 ARG 21 1HH2 ARG 21 -5.057 -7.957 3.251 129 HH22 ARG 21 2HH2 ARG 21 -4.688 -9.228 4.367 130 H PHE 22 H PHE 22 -6.286 0.706 5.709 131 HA PHE 22 HA PHE 22 -6.488 1.428 8.550 132 HB2 PHE 22 1HB PHE 22 -6.072 3.365 6.263 133 HB3 PHE 22 2HB PHE 22 -6.391 3.819 7.933 134 HD1 PHE 22 HD1 PHE 22 -4.701 3.432 9.668 135 HD2 PHE 22 HD2 PHE 22 -3.914 2.641 5.561 136 HE1 PHE 22 HE1 PHE 22 -2.287 3.379 10.145 137 HE2 PHE 22 HE2 PHE 22 -1.499 2.585 6.031 138 HZ PHE 22 HZ PHE 22 -0.683 2.953 8.325 139 H THR 23 H THR 23 -8.473 2.115 9.231 140 HA THR 23 HA THR 23 -10.713 1.457 7.581 141 HB THR 23 HB THR 23 -10.905 1.016 9.930 142 HG1 THR 23 HG1 THR 23 -12.538 3.226 9.166 143 HG21 THR 23 3HG2 THR 23 -9.502 3.403 10.250 144 HG22 THR 23 1HG2 THR 23 -10.126 2.365 11.530 145 HG23 THR 23 2HG2 THR 23 -11.092 3.719 10.944 146 H GLN 24 H GLN 24 -8.872 4.275 8.044 147 HA GLN 24 HA GLN 24 -10.873 5.831 6.567 148 HB2 GLN 24 1HB GLN 24 -9.390 6.716 9.041 149 HB3 GLN 24 2HB GLN 24 -10.180 7.840 7.943 150 HG2 GLN 24 1HG GLN 24 -11.606 5.584 9.325 151 HG3 GLN 24 2HG GLN 24 -11.501 7.221 9.969 152 HE21 GLN 24 1HE2 GLN 24 -13.465 5.197 8.390 153 HE22 GLN 24 2HE2 GLN 24 -14.408 6.320 7.477 154 H ASN 25 H ASN 25 -9.872 7.872 5.649 155 HA ASN 25 HA ASN 25 -7.458 7.130 4.263 156 HB2 ASN 25 1HB ASN 25 -7.797 9.337 3.099 157 HB3 ASN 25 2HB ASN 25 -9.154 8.222 2.968 158 HD21 ASN 25 1HD2 ASN 25 -8.101 11.285 3.993 159 HD22 ASN 25 2HD2 ASN 25 -9.594 11.834 4.667 160 H SER 26 H SER 26 -8.427 9.798 6.412 161 HA SER 26 HA SER 26 -6.173 11.287 6.554 162 HB2 SER 26 1HB SER 26 -8.361 11.504 7.903 163 HB3 SER 26 2HB SER 26 -7.571 10.474 9.097 164 HG SER 26 HG SER 26 -6.072 12.025 9.458 165 H HIS 27 H HIS 27 -6.743 8.273 8.342 166 HA HIS 27 HA HIS 27 -4.424 8.165 9.837 167 HB2 HIS 27 1HB HIS 27 -6.037 5.959 8.558 168 HB3 HIS 27 2HB HIS 27 -4.682 5.639 9.637 169 HD1 HIS 27 HD1 HIS 27 -8.076 5.460 9.863 170 HD2 HIS 27 HD2 HIS 27 -5.293 7.592 12.092 171 HE1 HIS 27 HE1 HIS 27 -9.201 5.942 12.060 172 H LEU 28 H LEU 28 -4.920 7.301 6.456 173 HA LEU 28 HA LEU 28 -2.327 6.187 6.070 174 HB2 LEU 28 1HB LEU 28 -3.961 5.495 4.546 175 HB3 LEU 28 2HB LEU 28 -4.493 7.146 4.232 176 HG LEU 28 HG LEU 28 -2.325 7.541 3.057 177 HD11 LEU 28 1HD1 LEU 28 -2.016 4.591 3.558 178 HD12 LEU 28 2HD1 LEU 28 -0.910 5.891 3.999 179 HD13 LEU 28 3HD1 LEU 28 -1.130 5.459 2.304 180 HD21 LEU 28 3HD2 LEU 28 -2.971 5.843 1.146 181 HD22 LEU 28 1HD2 LEU 28 -4.007 7.214 1.545 182 HD23 LEU 28 2HD2 LEU 28 -4.398 5.606 2.157 183 H HIS 29 H HIS 29 -3.768 9.313 5.146 184 HA HIS 29 HA HIS 29 -1.625 10.510 3.935 185 HB2 HIS 29 1HB HIS 29 -3.605 11.800 5.824 186 HB3 HIS 29 2HB HIS 29 -2.559 12.673 4.707 187 HD1 HIS 29 HD1 HIS 29 -5.696 12.771 4.619 188 HD2 HIS 29 HD2 HIS 29 -3.288 10.372 2.230 189 HE1 HIS 29 HE1 HIS 29 -7.073 12.257 2.579 190 H SER 30 H SER 30 -2.351 10.570 7.423 191 HA SER 30 HA SER 30 0.059 11.924 8.107 192 HB2 SER 30 1HB SER 30 -1.765 10.280 9.879 193 HB3 SER 30 2HB SER 30 -0.558 11.445 10.423 194 HG SER 30 HG SER 30 -2.786 12.068 8.778 195 H HIS 31 H HIS 31 -0.958 8.537 8.139 196 HA HIS 31 HA HIS 31 1.196 7.386 9.434 197 HB2 HIS 31 1HB HIS 31 -0.635 5.984 8.913 198 HB3 HIS 31 2HB HIS 31 -0.557 6.381 7.199 199 HD1 HIS 31 HD1 HIS 31 0.992 4.191 9.795 200 HD2 HIS 31 HD2 HIS 31 1.341 4.937 5.723 201 HE1 HIS 31 HE1 HIS 31 2.403 2.318 8.887 202 H GLN 32 H GLN 32 0.958 8.582 6.151 203 HA GLN 32 HA GLN 32 3.149 7.396 4.963 204 HB2 GLN 32 1HB GLN 32 1.724 9.979 4.599 205 HB3 GLN 32 2HB GLN 32 3.297 9.812 3.829 206 HG2 GLN 32 1HG GLN 32 2.577 8.190 2.386 207 HG3 GLN 32 2HG GLN 32 1.291 7.649 3.463 208 HE21 GLN 32 1HE2 GLN 32 0.136 7.741 1.347 209 HE22 GLN 32 2HE2 GLN 32 -0.629 9.231 0.924 210 H ARG 33 H ARG 33 3.037 10.077 7.228 211 HA ARG 33 HA ARG 33 5.690 10.961 6.941 212 HB2 ARG 33 1HB ARG 33 4.065 11.034 9.484 213 HB3 ARG 33 2HB ARG 33 5.380 12.108 9.026 214 HG2 ARG 33 1HG ARG 33 2.996 11.981 7.259 215 HG3 ARG 33 2HG ARG 33 2.857 12.828 8.801 216 HD2 ARG 33 1HD ARG 33 3.544 14.536 7.430 217 HD3 ARG 33 2HD ARG 33 5.094 13.953 8.035 218 HE ARG 33 HE ARG 33 4.810 12.525 5.789 219 HH11 ARG 33 1HH1 ARG 33 4.422 15.924 6.434 220 HH12 ARG 33 2HH1 ARG 33 4.891 16.413 4.840 221 HH21 ARG 33 1HH2 ARG 33 5.428 13.156 3.686 222 HH22 ARG 33 2HH2 ARG 33 5.462 14.838 3.277 223 H VAL 34 H VAL 34 4.320 8.225 8.563 224 HA VAL 34 HA VAL 34 6.338 7.677 10.429 225 HB VAL 34 HB VAL 34 4.568 5.729 8.944 226 HG11 VAL 34 1HG1 VAL 34 5.053 4.474 11.229 227 HG12 VAL 34 2HG1 VAL 34 6.107 4.296 9.825 228 HG13 VAL 34 3HG1 VAL 34 6.551 5.398 11.129 229 HG21 VAL 34 3HG2 VAL 34 4.116 6.555 11.767 230 HG22 VAL 34 1HG2 VAL 34 3.642 7.663 10.479 231 HG23 VAL 34 2HG2 VAL 34 2.958 6.038 10.542 232 H HIS 35 H HIS 35 6.474 7.677 7.067 233 HA HIS 35 HA HIS 35 8.804 5.874 7.063 234 HB2 HIS 35 1HB HIS 35 7.004 6.687 4.771 235 HB3 HIS 35 2HB HIS 35 8.423 5.655 4.623 236 HD1 HIS 35 HD1 HIS 35 8.200 3.484 6.462 237 HD2 HIS 35 HD2 HIS 35 4.760 5.206 4.893 238 HE1 HIS 35 HE1 HIS 35 6.395 1.756 6.742 239 H THR 36 H THR 36 8.369 8.916 7.568 240 HA THR 36 HA THR 36 9.445 10.529 5.667 241 HB THR 36 HB THR 36 10.670 11.684 7.677 242 HG1 THR 36 HG1 THR 36 8.851 10.034 9.108 243 HG21 THR 36 3HG2 THR 36 7.834 11.501 6.938 244 HG22 THR 36 1HG2 THR 36 8.861 12.919 7.147 245 HG23 THR 36 2HG2 THR 36 8.132 12.143 8.553 246 H GLY 37 H GLY 37 11.179 10.322 4.418 247 HA2 GLY 37 1HA GLY 37 13.766 9.772 5.603 248 HA3 GLY 37 2HA GLY 37 13.191 8.534 4.496 249 H GLU 38 H GLU 38 13.413 12.096 4.595 250 HA GLU 38 HA GLU 38 14.476 11.986 1.848 251 HB2 GLU 38 1HB GLU 38 12.139 12.971 2.149 252 HB3 GLU 38 2HB GLU 38 12.922 14.304 2.986 253 HG2 GLU 38 1HG GLU 38 13.880 15.125 1.084 254 HG3 GLU 38 2HG GLU 38 13.915 13.552 0.290 255 H LYS 39 H LYS 39 16.148 11.802 4.057 256 HA LYS 39 HA LYS 39 17.753 14.194 3.685 257 HB2 LYS 39 1HB LYS 39 18.079 14.579 6.071 258 HB3 LYS 39 2HB LYS 39 16.379 14.736 5.648 259 HG2 LYS 39 1HG LYS 39 16.227 12.254 6.379 260 HG3 LYS 39 2HG LYS 39 17.748 12.589 7.208 261 HD2 LYS 39 1HD LYS 39 16.624 14.530 8.314 262 HD3 LYS 39 2HD LYS 39 15.104 13.986 7.601 263 HE2 LYS 39 1HE LYS 39 16.777 12.115 9.234 264 HE3 LYS 39 2HE LYS 39 15.703 13.271 10.020 265 HZ1 LYS 39 3HZ LYS 39 14.866 11.251 8.009 266 HZ2 LYS 39 1HZ LYS 39 13.846 12.334 8.814 267 HZ3 LYS 39 2HZ LYS 39 14.640 11.118 9.680 268 HA PRO 40 HA PRO 40 21.064 11.310 3.778 269 HB2 PRO 40 1HB PRO 40 23.093 12.887 4.654 270 HB3 PRO 40 2HB PRO 40 22.407 13.018 3.030 271 HG2 PRO 40 1HG PRO 40 21.862 14.685 5.456 272 HG3 PRO 40 2HG PRO 40 22.101 15.199 3.776 273 HD2 PRO 40 1HD PRO 40 19.646 14.989 4.899 274 HD3 PRO 40 2HD PRO 40 19.938 14.678 3.175 275 H SER 41 H SER 41 23.023 10.719 5.298 276 HA SER 41 HA SER 41 21.962 9.632 7.644 277 HB2 SER 41 1HB SER 41 24.388 9.216 8.249 278 HB3 SER 41 2HB SER 41 23.888 8.600 6.674 279 HG SER 41 HG SER 41 25.462 10.863 7.273 280 H GLY 42 H GLY 42 24.039 12.480 7.179 281 HA2 GLY 42 1HA GLY 42 24.644 14.157 8.643 282 HA3 GLY 42 2HA GLY 42 22.932 14.133 9.040 283 HA PRO 43 HA PRO 43 25.439 11.492 12.283 284 HB2 PRO 43 1HB PRO 43 27.987 12.365 12.626 285 HB3 PRO 43 2HB PRO 43 27.558 11.074 11.498 286 HG2 PRO 43 1HG PRO 43 28.070 13.973 10.954 287 HG3 PRO 43 2HG PRO 43 28.611 12.552 10.043 288 HD2 PRO 43 1HD PRO 43 26.499 14.060 9.270 289 HD3 PRO 43 2HD PRO 43 26.585 12.313 8.969 290 H SER 44 H SER 44 25.129 14.788 11.716 291 HA SER 44 HA SER 44 26.083 16.017 14.008 292 HB2 SER 44 1HB SER 44 24.477 17.788 13.569 293 HB3 SER 44 2HB SER 44 25.133 17.207 12.039 294 HG SER 44 HG SER 44 22.757 16.108 13.067 295 H SER 45 H SER 45 24.898 16.807 15.892 296 HA SER 45 HA SER 45 23.799 14.787 17.425 297 HB2 SER 45 1HB SER 45 24.714 16.920 18.320 298 HB3 SER 45 2HB SER 45 23.267 17.751 17.747 299 HG SER 45 HG SER 45 23.578 16.576 20.050 300 H GLY 46 H GLY 46 21.670 14.361 18.171 301 HA2 GLY 46 1HA GLY 46 19.613 15.068 16.180 302 HA3 GLY 46 2HA GLY 46 19.609 13.606 17.156 Start of MODEL 11 1 H1 GLY 1 H GLY 1 -2.786 -19.340 5.295 2 HA2 GLY 1 1HA GLY 1 -5.112 -18.576 3.970 3 HA3 GLY 1 2HA GLY 1 -5.269 -20.291 4.320 4 H SER 2 H SER 2 -3.950 -17.516 6.128 5 HA SER 2 HA SER 2 -5.560 -18.383 8.431 6 HB2 SER 2 1HB SER 2 -2.917 -17.006 8.171 7 HB3 SER 2 2HB SER 2 -3.892 -16.709 9.610 8 HG SER 2 HG SER 2 -3.566 -18.707 10.262 9 H SER 3 H SER 3 -7.460 -17.342 7.611 10 HA SER 3 HA SER 3 -7.446 -14.473 7.264 11 HB2 SER 3 1HB SER 3 -9.929 -14.797 6.966 12 HB3 SER 3 2HB SER 3 -8.929 -15.714 5.839 13 HG SER 3 HG SER 3 -10.096 -17.325 6.537 14 H GLY 4 H GLY 4 -9.219 -16.689 9.437 15 HA2 GLY 4 1HA GLY 4 -9.531 -16.457 11.742 16 HA3 GLY 4 2HA GLY 4 -8.780 -14.870 11.660 17 H SER 5 H SER 5 -11.065 -15.334 13.160 18 HA SER 5 HA SER 5 -13.466 -14.741 11.795 19 HB2 SER 5 1HB SER 5 -13.070 -15.652 14.216 20 HB3 SER 5 2HB SER 5 -13.021 -13.945 14.655 21 HG SER 5 HG SER 5 -15.119 -14.303 14.778 22 H SER 6 H SER 6 -13.056 -13.007 10.401 23 HA SER 6 HA SER 6 -13.197 -10.397 11.699 24 HB2 SER 6 1HB SER 6 -10.760 -11.073 11.018 25 HB3 SER 6 2HB SER 6 -11.310 -10.699 9.385 26 HG SER 6 HG SER 6 -11.666 -8.895 11.529 27 H GLY 7 H GLY 7 -14.019 -8.720 10.325 28 HA2 GLY 7 1HA GLY 7 -15.589 -9.810 8.077 29 HA3 GLY 7 2HA GLY 7 -16.075 -8.442 9.066 30 H SER 8 H SER 8 -14.436 -6.571 9.011 31 HA SER 8 HA SER 8 -13.981 -5.959 6.202 32 HB2 SER 8 1HB SER 8 -13.975 -4.291 8.715 33 HB3 SER 8 2HB SER 8 -13.436 -3.650 7.163 34 HG SER 8 HG SER 8 -15.440 -3.506 6.548 35 H GLY 9 H GLY 9 -12.234 -7.883 7.009 36 HA2 GLY 9 1HA GLY 9 -9.840 -7.275 8.161 37 HA3 GLY 9 2HA GLY 9 -9.987 -8.343 6.773 38 H GLU 10 H GLU 10 -9.871 -7.375 4.631 39 HA GLU 10 HA GLU 10 -7.677 -5.655 4.357 40 HB2 GLU 10 1HB GLU 10 -9.836 -6.395 2.377 41 HB3 GLU 10 2HB GLU 10 -8.374 -5.515 1.955 42 HG2 GLU 10 1HG GLU 10 -7.719 -7.617 1.415 43 HG3 GLU 10 2HG GLU 10 -7.210 -7.580 3.102 44 H LYS 11 H LYS 11 -7.732 -3.571 3.098 45 HA LYS 11 HA LYS 11 -10.103 -1.942 3.606 46 HB2 LYS 11 1HB LYS 11 -7.381 -1.468 4.783 47 HB3 LYS 11 2HB LYS 11 -8.459 -0.118 4.457 48 HG2 LYS 11 1HG LYS 11 -9.214 -2.481 6.158 49 HG3 LYS 11 2HG LYS 11 -8.528 -0.985 6.796 50 HD2 LYS 11 1HD LYS 11 -10.405 0.281 5.944 51 HD3 LYS 11 2HD LYS 11 -11.067 -1.162 5.174 52 HE2 LYS 11 1HE LYS 11 -11.022 -2.147 7.576 53 HE3 LYS 11 2HE LYS 11 -10.921 -0.461 8.080 54 HZ1 LYS 11 3HZ LYS 11 -13.102 -1.801 6.600 55 HZ2 LYS 11 1HZ LYS 11 -12.946 -0.116 6.617 56 HZ3 LYS 11 2HZ LYS 11 -13.187 -0.957 8.064 57 HA PRO 12 HA PRO 12 -9.136 -0.205 -0.311 58 HB2 PRO 12 1HB PRO 12 -10.254 2.256 -0.053 59 HB3 PRO 12 2HB PRO 12 -11.211 0.781 -0.240 60 HG2 PRO 12 1HG PRO 12 -10.546 2.304 2.250 61 HG3 PRO 12 2HG PRO 12 -12.090 1.583 1.758 62 HD2 PRO 12 1HD PRO 12 -10.426 0.394 3.533 63 HD3 PRO 12 2HD PRO 12 -11.458 -0.531 2.423 64 H PHE 13 H PHE 13 -8.470 1.882 2.488 65 HA PHE 13 HA PHE 13 -6.437 3.337 1.012 66 HB2 PHE 13 1HB PHE 13 -7.081 3.608 3.947 67 HB3 PHE 13 2HB PHE 13 -6.309 4.790 2.895 68 HD1 PHE 13 HD1 PHE 13 -7.699 5.784 1.007 69 HD2 PHE 13 HD2 PHE 13 -9.384 3.629 4.268 70 HE1 PHE 13 HE1 PHE 13 -9.888 6.809 0.550 71 HE2 PHE 13 HE2 PHE 13 -11.576 4.650 3.815 72 HZ PHE 13 HZ PHE 13 -11.831 6.242 1.953 73 H GLN 14 H GLN 14 -4.758 1.947 0.629 74 HA GLN 14 HA GLN 14 -3.400 0.864 3.010 75 HB2 GLN 14 1HB GLN 14 -3.332 -0.270 0.209 76 HB3 GLN 14 2HB GLN 14 -2.558 -0.955 1.632 77 HG2 GLN 14 1HG GLN 14 -4.656 -1.488 2.616 78 HG3 GLN 14 2HG GLN 14 -5.529 -0.579 1.383 79 HE21 GLN 14 1HE2 GLN 14 -2.816 -2.771 0.916 80 HE22 GLN 14 2HE2 GLN 14 -3.680 -3.932 -0.027 81 H CYS 15 H CYS 15 -1.228 1.198 3.225 82 HA CYS 15 HA CYS 15 -0.079 3.439 2.009 83 HB2 CYS 15 1HB CYS 15 0.535 2.159 4.213 84 HB3 CYS 15 2HB CYS 15 1.630 1.265 3.163 85 H GLU 16 H GLU 16 2.229 3.230 0.977 86 HA GLU 16 HA GLU 16 1.997 1.328 -1.261 87 HB2 GLU 16 1HB GLU 16 1.898 3.968 -1.549 88 HB3 GLU 16 2HB GLU 16 3.648 3.798 -1.506 89 HG2 GLU 16 1HG GLU 16 2.018 2.095 -3.339 90 HG3 GLU 16 2HG GLU 16 2.410 3.757 -3.775 91 H GLU 17 H GLU 17 3.995 2.544 1.278 92 HA GLU 17 HA GLU 17 6.358 1.160 0.258 93 HB2 GLU 17 1HB GLU 17 6.407 3.505 1.298 94 HB3 GLU 17 2HB GLU 17 6.177 2.695 2.841 95 HG2 GLU 17 1HG GLU 17 8.534 3.225 2.342 96 HG3 GLU 17 2HG GLU 17 8.238 1.506 2.598 97 H CYS 18 H CYS 18 3.828 0.815 2.579 98 HA CYS 18 HA CYS 18 5.053 -1.695 3.499 99 HB2 CYS 18 1HB CYS 18 4.246 -1.309 5.755 100 HB3 CYS 18 2HB CYS 18 5.263 0.040 5.259 101 H GLY 19 H GLY 19 2.514 -0.224 1.972 102 HA2 GLY 19 1HA GLY 19 0.303 -0.791 1.580 103 HA3 GLY 19 2HA GLY 19 1.009 -2.390 1.401 104 H LYS 20 H LYS 20 0.051 -0.182 4.034 105 HA LYS 20 HA LYS 20 -0.743 -2.471 5.652 106 HB2 LYS 20 1HB LYS 20 -0.175 0.397 6.151 107 HB3 LYS 20 2HB LYS 20 -1.376 -0.355 7.193 108 HG2 LYS 20 1HG LYS 20 0.479 -2.211 7.420 109 HG3 LYS 20 2HG LYS 20 1.540 -0.875 6.969 110 HD2 LYS 20 1HD LYS 20 1.502 -0.762 9.292 111 HD3 LYS 20 2HD LYS 20 0.297 0.436 8.813 112 HE2 LYS 20 1HE LYS 20 -1.488 -0.960 9.399 113 HE3 LYS 20 2HE LYS 20 -0.473 -2.401 9.412 114 HZ1 LYS 20 3HZ LYS 20 -1.125 -1.505 11.645 115 HZ2 LYS 20 1HZ LYS 20 -0.124 -0.176 11.337 116 HZ3 LYS 20 2HZ LYS 20 0.536 -1.731 11.418 117 H ARG 21 H ARG 21 -2.823 -1.684 7.101 118 HA ARG 21 HA ARG 21 -4.943 -1.082 5.144 119 HB2 ARG 21 1HB ARG 21 -4.949 -3.087 7.401 120 HB3 ARG 21 2HB ARG 21 -6.407 -2.574 6.562 121 HG2 ARG 21 1HG ARG 21 -5.838 -3.662 4.620 122 HG3 ARG 21 2HG ARG 21 -4.111 -3.630 4.983 123 HD2 ARG 21 1HD ARG 21 -4.359 -5.340 6.636 124 HD3 ARG 21 2HD ARG 21 -6.117 -5.262 6.528 125 HE ARG 21 HE ARG 21 -6.030 -6.598 4.667 126 HH11 ARG 21 1HH1 ARG 21 -2.843 -5.381 5.362 127 HH12 ARG 21 2HH1 ARG 21 -2.060 -6.394 4.195 128 HH21 ARG 21 1HH2 ARG 21 -5.011 -7.936 3.127 129 HH22 ARG 21 2HH2 ARG 21 -3.294 -7.846 2.923 130 H PHE 22 H PHE 22 -6.280 0.536 5.648 131 HA PHE 22 HA PHE 22 -6.502 1.386 8.446 132 HB2 PHE 22 1HB PHE 22 -6.007 3.273 6.134 133 HB3 PHE 22 2HB PHE 22 -6.262 3.737 7.813 134 HD1 PHE 22 HD1 PHE 22 -4.548 3.235 9.509 135 HD2 PHE 22 HD2 PHE 22 -3.897 2.496 5.368 136 HE1 PHE 22 HE1 PHE 22 -2.128 3.076 9.922 137 HE2 PHE 22 HE2 PHE 22 -1.475 2.335 5.774 138 HZ PHE 22 HZ PHE 22 -0.588 2.624 8.054 139 H THR 23 H THR 23 -8.416 2.557 8.945 140 HA THR 23 HA THR 23 -10.689 1.701 7.425 141 HB THR 23 HB THR 23 -12.010 2.968 9.120 142 HG1 THR 23 HG1 THR 23 -9.805 3.368 10.737 143 HG21 THR 23 3HG2 THR 23 -11.669 0.729 9.694 144 HG22 THR 23 1HG2 THR 23 -11.112 1.606 11.118 145 HG23 THR 23 2HG2 THR 23 -9.942 0.962 9.965 146 H GLN 24 H GLN 24 -9.417 4.914 8.313 147 HA GLN 24 HA GLN 24 -10.911 6.034 6.037 148 HB2 GLN 24 1HB GLN 24 -9.878 7.426 8.514 149 HB3 GLN 24 2HB GLN 24 -10.755 8.200 7.201 150 HG2 GLN 24 1HG GLN 24 -11.766 6.219 9.209 151 HG3 GLN 24 2HG GLN 24 -12.334 7.858 8.892 152 HE21 GLN 24 1HE2 GLN 24 -12.804 4.597 8.280 153 HE22 GLN 24 2HE2 GLN 24 -13.941 4.737 6.987 154 H ASN 25 H ASN 25 -9.815 8.106 5.173 155 HA ASN 25 HA ASN 25 -7.265 7.340 4.149 156 HB2 ASN 25 1HB ASN 25 -7.345 9.602 3.043 157 HB3 ASN 25 2HB ASN 25 -8.730 8.568 2.703 158 HD21 ASN 25 1HD2 ASN 25 -8.832 11.283 2.319 159 HD22 ASN 25 2HD2 ASN 25 -9.912 11.986 3.469 160 H SER 26 H SER 26 -8.352 9.960 6.295 161 HA SER 26 HA SER 26 -6.122 11.374 6.773 162 HB2 SER 26 1HB SER 26 -8.423 11.450 7.974 163 HB3 SER 26 2HB SER 26 -7.671 10.369 9.147 164 HG SER 26 HG SER 26 -6.901 13.001 8.446 165 H HIS 27 H HIS 27 -6.868 8.338 8.486 166 HA HIS 27 HA HIS 27 -4.617 8.084 10.025 167 HB2 HIS 27 1HB HIS 27 -6.318 6.031 8.636 168 HB3 HIS 27 2HB HIS 27 -4.931 5.545 9.606 169 HD1 HIS 27 HD1 HIS 27 -5.550 4.970 11.917 170 HD2 HIS 27 HD2 HIS 27 -8.073 7.865 10.331 171 HE1 HIS 27 HE1 HIS 27 -7.233 5.458 13.722 172 H LEU 28 H LEU 28 -4.984 7.315 6.600 173 HA LEU 28 HA LEU 28 -2.357 6.213 6.327 174 HB2 LEU 28 1HB LEU 28 -3.825 5.415 4.735 175 HB3 LEU 28 2HB LEU 28 -4.545 6.999 4.457 176 HG LEU 28 HG LEU 28 -2.347 7.636 3.349 177 HD11 LEU 28 1HD1 LEU 28 -1.047 5.757 4.299 178 HD12 LEU 28 2HD1 LEU 28 -0.943 5.857 2.541 179 HD13 LEU 28 3HD1 LEU 28 -1.979 4.645 3.296 180 HD21 LEU 28 3HD2 LEU 28 -3.602 5.412 1.826 181 HD22 LEU 28 1HD2 LEU 28 -3.183 7.044 1.307 182 HD23 LEU 28 2HD2 LEU 28 -4.612 6.776 2.306 183 H HIS 29 H HIS 29 -3.817 9.199 5.023 184 HA HIS 29 HA HIS 29 -1.680 10.440 3.942 185 HB2 HIS 29 1HB HIS 29 -3.838 11.662 5.667 186 HB3 HIS 29 2HB HIS 29 -2.690 12.619 4.735 187 HD1 HIS 29 HD1 HIS 29 -4.679 13.579 3.344 188 HD2 HIS 29 HD2 HIS 29 -4.138 9.475 2.991 189 HE1 HIS 29 HE1 HIS 29 -6.052 12.888 1.353 190 H SER 30 H SER 30 -2.438 10.347 7.404 191 HA SER 30 HA SER 30 -0.085 11.857 8.105 192 HB2 SER 30 1HB SER 30 -2.161 12.002 9.446 193 HB3 SER 30 2HB SER 30 -1.982 10.302 9.882 194 HG SER 30 HG SER 30 0.240 11.863 10.354 195 H HIS 31 H HIS 31 -1.150 8.485 8.426 196 HA HIS 31 HA HIS 31 0.952 7.386 9.790 197 HB2 HIS 31 1HB HIS 31 -0.677 5.827 9.346 198 HB3 HIS 31 2HB HIS 31 -0.886 6.361 7.681 199 HD1 HIS 31 HD1 HIS 31 1.126 4.050 9.808 200 HD2 HIS 31 HD2 HIS 31 0.824 5.148 5.813 201 HE1 HIS 31 HE1 HIS 31 2.453 2.333 8.537 202 H GLN 32 H GLN 32 0.805 8.156 6.342 203 HA GLN 32 HA GLN 32 3.081 6.990 5.389 204 HB2 GLN 32 1HB GLN 32 1.749 9.596 4.754 205 HB3 GLN 32 2HB GLN 32 3.265 9.180 3.968 206 HG2 GLN 32 1HG GLN 32 2.337 7.365 2.856 207 HG3 GLN 32 2HG GLN 32 0.958 7.278 3.951 208 HE21 GLN 32 1HE2 GLN 32 0.713 7.281 1.179 209 HE22 GLN 32 2HE2 GLN 32 -0.083 8.736 0.694 210 H ARG 33 H ARG 33 2.830 9.792 7.468 211 HA ARG 33 HA ARG 33 5.238 11.024 7.262 212 HB2 ARG 33 1HB ARG 33 3.594 10.351 9.686 213 HB3 ARG 33 2HB ARG 33 5.101 11.244 9.837 214 HG2 ARG 33 1HG ARG 33 4.079 12.819 8.066 215 HG3 ARG 33 2HG ARG 33 2.549 12.063 8.517 216 HD2 ARG 33 1HD ARG 33 2.631 12.890 10.681 217 HD3 ARG 33 2HD ARG 33 4.377 13.130 10.628 218 HE ARG 33 HE ARG 33 2.901 14.790 8.795 219 HH11 ARG 33 1HH1 ARG 33 4.162 14.482 12.025 220 HH12 ARG 33 2HH1 ARG 33 4.200 16.190 12.313 221 HH21 ARG 33 1HH2 ARG 33 2.946 17.040 9.162 222 HH22 ARG 33 2HH2 ARG 33 3.508 17.644 10.684 223 H VAL 34 H VAL 34 4.607 7.890 8.718 224 HA VAL 34 HA VAL 34 6.983 7.436 10.061 225 HB VAL 34 HB VAL 34 6.577 5.067 9.804 226 HG11 VAL 34 1HG1 VAL 34 4.201 6.828 10.253 227 HG12 VAL 34 2HG1 VAL 34 4.044 5.072 10.349 228 HG13 VAL 34 3HG1 VAL 34 5.157 5.920 11.424 229 HG21 VAL 34 3HG2 VAL 34 4.777 5.930 7.557 230 HG22 VAL 34 1HG2 VAL 34 6.122 4.790 7.514 231 HG23 VAL 34 2HG2 VAL 34 4.623 4.353 8.333 232 H HIS 35 H HIS 35 6.252 6.999 6.626 233 HA HIS 35 HA HIS 35 9.002 6.184 6.097 234 HB2 HIS 35 1HB HIS 35 6.826 6.544 4.044 235 HB3 HIS 35 2HB HIS 35 8.275 5.549 3.934 236 HD1 HIS 35 HD1 HIS 35 8.270 3.526 5.865 237 HD2 HIS 35 HD2 HIS 35 4.627 5.103 4.640 238 HE1 HIS 35 HE1 HIS 35 6.546 1.808 6.499 239 H THR 36 H THR 36 8.047 8.971 6.881 240 HA THR 36 HA THR 36 8.291 10.727 4.719 241 HB THR 36 HB THR 36 7.473 11.410 6.951 242 HG1 THR 36 HG1 THR 36 8.396 12.937 5.381 243 HG21 THR 36 3HG2 THR 36 10.294 11.690 7.889 244 HG22 THR 36 1HG2 THR 36 9.477 10.138 8.070 245 HG23 THR 36 2HG2 THR 36 8.805 11.583 8.826 246 H GLY 37 H GLY 37 10.686 8.944 6.478 247 HA2 GLY 37 1HA GLY 37 12.804 8.594 5.283 248 HA3 GLY 37 2HA GLY 37 12.782 10.310 4.906 249 H GLU 38 H GLU 38 12.843 8.072 7.669 250 HA GLU 38 HA GLU 38 14.477 10.057 9.109 251 HB2 GLU 38 1HB GLU 38 12.190 9.404 10.061 252 HB3 GLU 38 2HB GLU 38 12.911 7.840 10.413 253 HG2 GLU 38 1HG GLU 38 14.264 10.315 11.366 254 HG3 GLU 38 2HG GLU 38 12.845 9.715 12.222 255 H LYS 39 H LYS 39 16.296 9.349 10.249 256 HA LYS 39 HA LYS 39 17.094 6.633 10.401 257 HB2 LYS 39 1HB LYS 39 18.839 6.547 8.782 258 HB3 LYS 39 2HB LYS 39 17.396 7.100 7.942 259 HG2 LYS 39 1HG LYS 39 18.211 9.231 7.657 260 HG3 LYS 39 2HG LYS 39 19.314 9.107 9.030 261 HD2 LYS 39 1HD LYS 39 20.735 9.002 7.189 262 HD3 LYS 39 2HD LYS 39 20.509 7.306 7.622 263 HE2 LYS 39 1HE LYS 39 18.924 8.752 5.505 264 HE3 LYS 39 2HE LYS 39 20.347 7.764 5.179 265 HZ1 LYS 39 3HZ LYS 39 18.751 6.206 4.887 266 HZ2 LYS 39 1HZ LYS 39 17.650 6.948 5.936 267 HZ3 LYS 39 2HZ LYS 39 18.928 6.032 6.560 268 HA PRO 40 HA PRO 40 19.639 8.455 13.494 269 HB2 PRO 40 1HB PRO 40 21.382 6.412 13.890 270 HB3 PRO 40 2HB PRO 40 19.709 6.370 14.456 271 HG2 PRO 40 1HG PRO 40 20.912 5.137 12.008 272 HG3 PRO 40 2HG PRO 40 19.743 4.447 13.149 273 HD2 PRO 40 1HD PRO 40 19.008 5.473 10.754 274 HD3 PRO 40 2HD PRO 40 17.962 5.548 12.186 275 H SER 41 H SER 41 21.239 9.893 13.362 276 HA SER 41 HA SER 41 22.929 10.030 11.067 277 HB2 SER 41 1HB SER 41 23.840 12.034 12.081 278 HB3 SER 41 2HB SER 41 22.091 12.032 12.302 279 HG SER 41 HG SER 41 23.142 10.788 14.379 280 H GLY 42 H GLY 42 23.087 8.071 13.690 281 HA2 GLY 42 1HA GLY 42 24.755 6.872 14.725 282 HA3 GLY 42 2HA GLY 42 25.555 6.973 13.163 283 HA PRO 43 HA PRO 43 28.158 9.105 16.395 284 HB2 PRO 43 1HB PRO 43 30.435 7.737 15.835 285 HB3 PRO 43 2HB PRO 43 29.229 7.161 16.992 286 HG2 PRO 43 1HG PRO 43 29.649 6.363 14.137 287 HG3 PRO 43 2HG PRO 43 29.306 5.342 15.546 288 HD2 PRO 43 1HD PRO 43 27.396 6.056 13.764 289 HD3 PRO 43 2HD PRO 43 27.048 5.801 15.486 290 H SER 44 H SER 44 29.211 8.008 13.167 291 HA SER 44 HA SER 44 29.746 10.739 12.376 292 HB2 SER 44 1HB SER 44 32.108 10.189 11.687 293 HB3 SER 44 2HB SER 44 31.854 10.276 13.430 294 HG SER 44 HG SER 44 31.519 7.891 13.220 295 H SER 45 H SER 45 30.785 10.676 10.064 296 HA SER 45 HA SER 45 30.415 10.213 7.866 297 HB2 SER 45 1HB SER 45 31.794 8.252 8.393 298 HB3 SER 45 2HB SER 45 30.355 7.364 8.891 299 HG SER 45 HG SER 45 30.999 6.898 6.727 300 H GLY 46 H GLY 46 28.147 11.005 9.230 301 HA2 GLY 46 1HA GLY 46 25.863 9.632 9.328 302 HA3 GLY 46 2HA GLY 46 25.918 11.226 8.591 Start of MODEL 12 1 H1 GLY 1 H GLY 1 6.396 -23.020 2.282 2 HA2 GLY 1 1HA GLY 1 4.704 -21.847 0.674 3 HA3 GLY 1 2HA GLY 1 3.551 -22.790 1.607 4 H SER 2 H SER 2 4.165 -19.817 1.294 5 HA SER 2 HA SER 2 4.095 -19.226 4.170 6 HB2 SER 2 1HB SER 2 5.762 -17.806 2.086 7 HB3 SER 2 2HB SER 2 5.433 -17.141 3.685 8 HG SER 2 HG SER 2 7.146 -18.246 4.214 9 H SER 3 H SER 3 1.908 -18.855 4.184 10 HA SER 3 HA SER 3 1.047 -16.384 2.882 11 HB2 SER 3 1HB SER 3 -0.375 -19.040 2.618 12 HB3 SER 3 2HB SER 3 -1.124 -17.490 2.235 13 HG SER 3 HG SER 3 1.340 -18.203 1.078 14 H GLY 4 H GLY 4 -0.816 -15.411 3.859 15 HA2 GLY 4 1HA GLY 4 -1.560 -16.533 6.479 16 HA3 GLY 4 2HA GLY 4 -1.002 -14.870 6.367 17 H SER 5 H SER 5 -3.674 -16.495 6.868 18 HA SER 5 HA SER 5 -5.373 -14.907 5.075 19 HB2 SER 5 1HB SER 5 -5.956 -17.207 4.945 20 HB3 SER 5 2HB SER 5 -5.896 -17.398 6.698 21 HG SER 5 HG SER 5 -7.672 -15.496 5.764 22 H SER 6 H SER 6 -5.191 -12.936 6.192 23 HA SER 6 HA SER 6 -6.168 -12.856 8.947 24 HB2 SER 6 1HB SER 6 -5.449 -10.461 8.860 25 HB3 SER 6 2HB SER 6 -4.140 -11.599 8.546 26 HG SER 6 HG SER 6 -4.010 -10.919 6.540 27 H GLY 7 H GLY 7 -6.839 -11.381 5.781 28 HA2 GLY 7 1HA GLY 7 -8.806 -10.598 4.885 29 HA3 GLY 7 2HA GLY 7 -9.648 -11.441 6.177 30 H SER 8 H SER 8 -10.264 -10.335 8.012 31 HA SER 8 HA SER 8 -11.108 -8.514 9.103 32 HB2 SER 8 1HB SER 8 -8.246 -7.691 8.600 33 HB3 SER 8 2HB SER 8 -9.345 -6.750 9.609 34 HG SER 8 HG SER 8 -9.652 -8.791 10.799 35 H GLY 9 H GLY 9 -11.760 -8.545 6.368 36 HA2 GLY 9 1HA GLY 9 -12.634 -7.188 4.736 37 HA3 GLY 9 2HA GLY 9 -12.735 -5.958 5.988 38 H GLU 10 H GLU 10 -10.870 -7.209 3.329 39 HA GLU 10 HA GLU 10 -8.518 -5.835 3.456 40 HB2 GLU 10 1HB GLU 10 -10.277 -6.376 1.065 41 HB3 GLU 10 2HB GLU 10 -8.659 -5.701 0.926 42 HG2 GLU 10 1HG GLU 10 -9.482 -8.424 1.854 43 HG3 GLU 10 2HG GLU 10 -8.379 -7.981 0.552 44 H LYS 11 H LYS 11 -8.623 -3.830 4.410 45 HA LYS 11 HA LYS 11 -10.407 -1.780 3.882 46 HB2 LYS 11 1HB LYS 11 -7.488 -1.587 4.647 47 HB3 LYS 11 2HB LYS 11 -8.632 -0.253 4.726 48 HG2 LYS 11 1HG LYS 11 -9.313 -2.761 6.162 49 HG3 LYS 11 2HG LYS 11 -8.055 -1.723 6.838 50 HD2 LYS 11 1HD LYS 11 -9.519 0.043 7.182 51 HD3 LYS 11 2HD LYS 11 -10.675 -0.552 5.988 52 HE2 LYS 11 1HE LYS 11 -11.697 -0.984 8.046 53 HE3 LYS 11 2HE LYS 11 -11.006 -2.535 7.571 54 HZ1 LYS 11 3HZ LYS 11 -10.604 -1.238 9.945 55 HZ2 LYS 11 1HZ LYS 11 -9.167 -0.971 9.091 56 HZ3 LYS 11 2HZ LYS 11 -9.711 -2.550 9.358 57 HA PRO 12 HA PRO 12 -9.469 -0.411 -0.197 58 HB2 PRO 12 1HB PRO 12 -10.444 2.117 -0.030 59 HB3 PRO 12 2HB PRO 12 -11.484 0.691 -0.127 60 HG2 PRO 12 1HG PRO 12 -10.676 2.288 2.273 61 HG3 PRO 12 2HG PRO 12 -12.268 1.632 1.850 62 HD2 PRO 12 1HD PRO 12 -10.629 0.435 3.642 63 HD3 PRO 12 2HD PRO 12 -11.737 -0.482 2.600 64 H PHE 13 H PHE 13 -8.689 1.866 2.430 65 HA PHE 13 HA PHE 13 -6.624 3.137 0.869 66 HB2 PHE 13 1HB PHE 13 -7.041 3.485 3.831 67 HB3 PHE 13 2HB PHE 13 -6.371 4.634 2.677 68 HD1 PHE 13 HD1 PHE 13 -7.839 5.861 1.152 69 HD2 PHE 13 HD2 PHE 13 -9.399 3.251 4.130 70 HE1 PHE 13 HE1 PHE 13 -10.059 6.886 0.882 71 HE2 PHE 13 HE2 PHE 13 -11.622 4.271 3.865 72 HZ PHE 13 HZ PHE 13 -11.954 6.091 2.239 73 H GLN 14 H GLN 14 -4.682 2.279 0.597 74 HA GLN 14 HA GLN 14 -3.395 0.928 2.858 75 HB2 GLN 14 1HB GLN 14 -3.620 -0.156 0.049 76 HB3 GLN 14 2HB GLN 14 -2.482 -0.772 1.240 77 HG2 GLN 14 1HG GLN 14 -4.426 -1.269 2.724 78 HG3 GLN 14 2HG GLN 14 -5.483 -0.835 1.381 79 HE21 GLN 14 1HE2 GLN 14 -2.501 -2.736 1.701 80 HE22 GLN 14 2HE2 GLN 14 -3.112 -4.144 0.907 81 H CYS 15 H CYS 15 -1.225 1.274 3.042 82 HA CYS 15 HA CYS 15 -0.102 3.532 1.838 83 HB2 CYS 15 1HB CYS 15 0.553 2.144 4.000 84 HB3 CYS 15 2HB CYS 15 1.684 1.381 2.887 85 H GLU 16 H GLU 16 2.284 3.217 0.852 86 HA GLU 16 HA GLU 16 1.962 1.417 -1.460 87 HB2 GLU 16 1HB GLU 16 1.941 4.065 -1.677 88 HB3 GLU 16 2HB GLU 16 3.685 3.843 -1.643 89 HG2 GLU 16 1HG GLU 16 2.838 3.932 -3.921 90 HG3 GLU 16 2HG GLU 16 3.559 2.364 -3.561 91 H GLU 17 H GLU 17 4.000 2.495 1.107 92 HA GLU 17 HA GLU 17 6.307 1.045 0.041 93 HB2 GLU 17 1HB GLU 17 6.501 3.372 1.055 94 HB3 GLU 17 2HB GLU 17 6.186 2.616 2.611 95 HG2 GLU 17 1HG GLU 17 8.581 2.984 2.167 96 HG3 GLU 17 2HG GLU 17 8.174 1.290 2.439 97 H CYS 18 H CYS 18 3.790 0.786 2.384 98 HA CYS 18 HA CYS 18 4.977 -1.732 3.346 99 HB2 CYS 18 1HB CYS 18 4.024 -1.327 5.553 100 HB3 CYS 18 2HB CYS 18 5.093 -0.002 5.102 101 H GLY 19 H GLY 19 2.338 -0.130 1.939 102 HA2 GLY 19 1HA GLY 19 0.262 -0.834 1.259 103 HA3 GLY 19 2HA GLY 19 0.929 -2.458 1.333 104 H LYS 20 H LYS 20 0.778 -0.432 4.162 105 HA LYS 20 HA LYS 20 -0.548 -2.343 5.716 106 HB2 LYS 20 1HB LYS 20 0.217 0.498 6.026 107 HB3 LYS 20 2HB LYS 20 -1.084 -0.062 7.069 108 HG2 LYS 20 1HG LYS 20 0.619 -2.051 7.489 109 HG3 LYS 20 2HG LYS 20 1.784 -0.803 7.042 110 HD2 LYS 20 1HD LYS 20 1.665 -0.413 9.288 111 HD3 LYS 20 2HD LYS 20 0.345 0.627 8.749 112 HE2 LYS 20 1HE LYS 20 -0.215 -2.224 9.431 113 HE3 LYS 20 2HE LYS 20 -0.001 -1.051 10.730 114 HZ1 LYS 20 3HZ LYS 20 -2.204 -1.389 8.907 115 HZ2 LYS 20 1HZ LYS 20 -1.699 0.218 9.064 116 HZ3 LYS 20 2HZ LYS 20 -2.164 -0.660 10.433 117 H ARG 21 H ARG 21 -2.602 -1.328 7.060 118 HA ARG 21 HA ARG 21 -4.633 -0.640 5.044 119 HB2 ARG 21 1HB ARG 21 -5.030 -2.574 7.332 120 HB3 ARG 21 2HB ARG 21 -6.211 -2.149 6.100 121 HG2 ARG 21 1HG ARG 21 -5.160 -3.390 4.470 122 HG3 ARG 21 2HG ARG 21 -3.597 -3.333 5.288 123 HD2 ARG 21 1HD ARG 21 -5.968 -4.790 6.426 124 HD3 ARG 21 2HD ARG 21 -4.831 -5.555 5.317 125 HE ARG 21 HE ARG 21 -3.226 -4.543 7.242 126 HH11 ARG 21 1HH1 ARG 21 -6.058 -6.566 7.311 127 HH12 ARG 21 2HH1 ARG 21 -5.584 -7.405 8.751 128 HH21 ARG 21 1HH2 ARG 21 -2.591 -5.639 9.139 129 HH22 ARG 21 2HH2 ARG 21 -3.612 -6.876 9.790 130 H PHE 22 H PHE 22 -6.426 0.563 5.799 131 HA PHE 22 HA PHE 22 -6.470 1.497 8.533 132 HB2 PHE 22 1HB PHE 22 -5.961 3.451 6.278 133 HB3 PHE 22 2HB PHE 22 -6.249 3.873 7.963 134 HD1 PHE 22 HD2 PHE 22 -3.878 2.284 5.635 135 HD2 PHE 22 HD1 PHE 22 -4.517 3.763 9.575 136 HE1 PHE 22 HE2 PHE 22 -1.464 2.128 6.082 137 HE2 PHE 22 HE1 PHE 22 -2.103 3.610 10.028 138 HZ PHE 22 HZ PHE 22 -0.573 2.790 8.280 139 H THR 23 H THR 23 -8.440 2.344 9.135 140 HA THR 23 HA THR 23 -10.612 1.877 7.257 141 HB THR 23 HB THR 23 -10.824 0.980 9.531 142 HG1 THR 23 HG1 THR 23 -12.627 3.019 8.726 143 HG21 THR 23 3HG2 THR 23 -10.081 3.710 10.242 144 HG22 THR 23 1HG2 THR 23 -9.969 2.226 11.188 145 HG23 THR 23 2HG2 THR 23 -11.487 3.122 11.130 146 H GLN 24 H GLN 24 -8.666 4.423 7.939 147 HA GLN 24 HA GLN 24 -10.711 6.334 7.069 148 HB2 GLN 24 1HB GLN 24 -10.466 6.606 9.497 149 HB3 GLN 24 2HB GLN 24 -8.734 6.833 9.301 150 HG2 GLN 24 1HG GLN 24 -9.588 8.984 9.556 151 HG3 GLN 24 2HG GLN 24 -9.325 8.815 7.822 152 HE21 GLN 24 1HE2 GLN 24 -11.567 9.458 10.283 153 HE22 GLN 24 2HE2 GLN 24 -12.979 9.578 9.297 154 H ASN 25 H ASN 25 -10.068 7.528 5.396 155 HA ASN 25 HA ASN 25 -7.692 7.112 4.037 156 HB2 ASN 25 1HB ASN 25 -8.237 9.253 2.835 157 HB3 ASN 25 2HB ASN 25 -9.561 8.092 2.895 158 HD21 ASN 25 1HD2 ASN 25 -8.846 11.250 3.165 159 HD22 ASN 25 2HD2 ASN 25 -10.146 11.772 4.177 160 H SER 26 H SER 26 -8.543 9.900 6.090 161 HA SER 26 HA SER 26 -6.163 11.290 5.930 162 HB2 SER 26 1HB SER 26 -8.194 11.039 8.140 163 HB3 SER 26 2HB SER 26 -6.772 12.067 8.317 164 HG SER 26 HG SER 26 -7.572 13.442 6.912 165 H HIS 27 H HIS 27 -7.043 8.710 8.205 166 HA HIS 27 HA HIS 27 -4.844 8.676 9.840 167 HB2 HIS 27 1HB HIS 27 -6.700 6.569 8.845 168 HB3 HIS 27 2HB HIS 27 -5.241 6.044 9.680 169 HD1 HIS 27 HD1 HIS 27 -6.724 5.143 11.629 170 HD2 HIS 27 HD2 HIS 27 -6.953 9.248 11.031 171 HE1 HIS 27 HE1 HIS 27 -7.835 6.062 13.690 172 H LEU 28 H LEU 28 -5.163 7.160 6.649 173 HA LEU 28 HA LEU 28 -2.599 5.973 6.620 174 HB2 LEU 28 1HB LEU 28 -4.165 5.118 5.101 175 HB3 LEU 28 2HB LEU 28 -4.566 6.719 4.483 176 HG LEU 28 HG LEU 28 -2.235 6.783 3.501 177 HD11 LEU 28 1HD1 LEU 28 -0.814 5.176 4.058 178 HD12 LEU 28 2HD1 LEU 28 -1.831 4.023 3.194 179 HD13 LEU 28 3HD1 LEU 28 -2.079 4.298 4.918 180 HD21 LEU 28 3HD2 LEU 28 -2.863 5.307 1.600 181 HD22 LEU 28 1HD2 LEU 28 -4.139 6.422 2.089 182 HD23 LEU 28 2HD2 LEU 28 -4.225 4.724 2.558 183 H HIS 29 H HIS 29 -3.799 8.936 5.040 184 HA HIS 29 HA HIS 29 -1.523 9.848 3.852 185 HB2 HIS 29 1HB HIS 29 -3.804 11.262 5.175 186 HB3 HIS 29 2HB HIS 29 -2.434 12.203 4.595 187 HD1 HIS 29 HD1 HIS 29 -5.290 12.442 3.372 188 HD2 HIS 29 HD2 HIS 29 -2.231 10.083 1.843 189 HE1 HIS 29 HE1 HIS 29 -5.840 12.123 0.939 190 H SER 30 H SER 30 -2.436 10.312 7.252 191 HA SER 30 HA SER 30 -0.088 11.776 7.925 192 HB2 SER 30 1HB SER 30 -2.078 10.306 9.669 193 HB3 SER 30 2HB SER 30 -0.805 11.363 10.279 194 HG SER 30 HG SER 30 -1.922 12.866 8.588 195 H HIS 31 H HIS 31 -1.051 8.386 8.251 196 HA HIS 31 HA HIS 31 1.027 7.390 9.751 197 HB2 HIS 31 1HB HIS 31 -0.509 5.751 9.310 198 HB3 HIS 31 2HB HIS 31 -0.738 6.264 7.641 199 HD1 HIS 31 HD1 HIS 31 1.440 4.107 9.792 200 HD2 HIS 31 HD2 HIS 31 0.932 5.037 5.775 201 HE1 HIS 31 HE1 HIS 31 2.808 2.414 8.532 202 H GLN 32 H GLN 32 0.965 8.010 6.264 203 HA GLN 32 HA GLN 32 3.303 6.902 5.424 204 HB2 GLN 32 1HB GLN 32 2.211 9.620 4.679 205 HB3 GLN 32 2HB GLN 32 3.463 8.768 3.784 206 HG2 GLN 32 1HG GLN 32 1.937 7.002 3.224 207 HG3 GLN 32 2HG GLN 32 0.687 7.707 4.247 208 HE21 GLN 32 1HE2 GLN 32 -0.599 7.613 2.288 209 HE22 GLN 32 2HE2 GLN 32 -0.477 8.895 1.137 210 H ARG 33 H ARG 33 2.916 9.828 7.329 211 HA ARG 33 HA ARG 33 5.360 11.022 7.163 212 HB2 ARG 33 1HB ARG 33 3.541 10.610 9.524 213 HB3 ARG 33 2HB ARG 33 5.037 11.524 9.672 214 HG2 ARG 33 1HG ARG 33 4.034 12.791 7.573 215 HG3 ARG 33 2HG ARG 33 2.520 12.212 8.269 216 HD2 ARG 33 1HD ARG 33 2.904 13.352 10.300 217 HD3 ARG 33 2HD ARG 33 4.595 13.651 9.899 218 HE ARG 33 HE ARG 33 3.340 14.976 7.948 219 HH11 ARG 33 1HH1 ARG 33 2.821 14.917 11.390 220 HH12 ARG 33 2HH1 ARG 33 2.229 16.543 11.460 221 HH21 ARG 33 1HH2 ARG 33 2.562 17.119 8.027 222 HH22 ARG 33 2HH2 ARG 33 2.082 17.795 9.547 223 H VAL 34 H VAL 34 4.532 8.152 9.057 224 HA VAL 34 HA VAL 34 6.816 7.794 10.538 225 HB VAL 34 HB VAL 34 6.351 5.427 10.571 226 HG11 VAL 34 1HG1 VAL 34 3.966 5.461 11.188 227 HG12 VAL 34 2HG1 VAL 34 4.852 6.833 11.856 228 HG13 VAL 34 3HG1 VAL 34 3.814 7.054 10.448 229 HG21 VAL 34 3HG2 VAL 34 4.999 6.026 7.999 230 HG22 VAL 34 1HG2 VAL 34 5.967 4.630 8.474 231 HG23 VAL 34 2HG2 VAL 34 4.295 4.769 9.016 232 H HIS 35 H HIS 35 6.307 7.111 7.123 233 HA HIS 35 HA HIS 35 8.782 5.753 6.729 234 HB2 HIS 35 1HB HIS 35 6.912 7.102 4.772 235 HB3 HIS 35 2HB HIS 35 8.308 6.135 4.303 236 HD1 HIS 35 HD1 HIS 35 8.032 3.704 6.066 237 HD2 HIS 35 HD2 HIS 35 4.795 5.519 4.198 238 HE1 HIS 35 HE1 HIS 35 6.258 1.927 5.917 239 H THR 36 H THR 36 7.808 9.082 6.782 240 HA THR 36 HA THR 36 8.905 11.037 6.276 241 HB THR 36 HB THR 36 11.402 10.850 7.203 242 HG1 THR 36 HG1 THR 36 11.370 8.595 7.468 243 HG21 THR 36 3HG2 THR 36 9.502 12.151 8.156 244 HG22 THR 36 1HG2 THR 36 10.563 11.452 9.378 245 HG23 THR 36 2HG2 THR 36 9.005 10.703 9.031 246 H GLY 37 H GLY 37 8.930 9.152 4.098 247 HA2 GLY 37 1HA GLY 37 11.524 9.843 2.861 248 HA3 GLY 37 2HA GLY 37 10.654 8.359 2.506 249 H GLU 38 H GLU 38 9.585 11.748 2.722 250 HA GLU 38 HA GLU 38 8.540 11.473 -0.020 251 HB2 GLU 38 1HB GLU 38 7.421 12.729 2.435 252 HB3 GLU 38 2HB GLU 38 7.078 13.506 0.896 253 HG2 GLU 38 1HG GLU 38 6.075 11.480 0.051 254 HG3 GLU 38 2HG GLU 38 6.503 10.621 1.530 255 H LYS 39 H LYS 39 9.556 12.652 -1.486 256 HA LYS 39 HA LYS 39 11.305 14.818 -0.666 257 HB2 LYS 39 1HB LYS 39 11.995 14.839 -3.042 258 HB3 LYS 39 2HB LYS 39 12.151 13.249 -2.307 259 HG2 LYS 39 1HG LYS 39 10.053 12.560 -3.359 260 HG3 LYS 39 2HG LYS 39 9.911 14.152 -4.108 261 HD2 LYS 39 1HD LYS 39 11.855 13.792 -5.431 262 HD3 LYS 39 2HD LYS 39 12.279 12.337 -4.527 263 HE2 LYS 39 1HE LYS 39 11.342 11.486 -6.472 264 HE3 LYS 39 2HE LYS 39 9.994 11.447 -5.336 265 HZ1 LYS 39 3HZ LYS 39 9.877 12.533 -7.779 266 HZ2 LYS 39 1HZ LYS 39 10.244 13.899 -6.850 267 HZ3 LYS 39 2HZ LYS 39 8.869 12.980 -6.496 268 HA PRO 40 HA PRO 40 8.477 18.077 -1.544 269 HB2 PRO 40 1HB PRO 40 10.255 20.077 -2.001 270 HB3 PRO 40 2HB PRO 40 9.921 19.439 -0.387 271 HG2 PRO 40 1HG PRO 40 12.193 18.820 -2.235 272 HG3 PRO 40 2HG PRO 40 12.220 19.108 -0.486 273 HD2 PRO 40 1HD PRO 40 12.308 16.622 -1.555 274 HD3 PRO 40 2HD PRO 40 11.532 16.964 0.005 275 H SER 41 H SER 41 11.079 17.336 -3.789 276 HA SER 41 HA SER 41 9.388 17.543 -6.052 277 HB2 SER 41 1HB SER 41 10.345 19.470 -7.158 278 HB3 SER 41 2HB SER 41 9.750 19.972 -5.576 279 HG SER 41 HG SER 41 11.698 20.598 -5.149 280 H GLY 42 H GLY 42 10.178 16.257 -7.601 281 HA2 GLY 42 1HA GLY 42 12.902 15.242 -7.266 282 HA3 GLY 42 2HA GLY 42 11.636 14.510 -8.240 283 HA PRO 43 HA PRO 43 14.685 16.846 -10.942 284 HB2 PRO 43 1HB PRO 43 15.451 14.710 -12.433 285 HB3 PRO 43 2HB PRO 43 16.258 15.171 -10.929 286 HG2 PRO 43 1HG PRO 43 14.196 13.052 -11.399 287 HG3 PRO 43 2HG PRO 43 15.672 12.980 -10.419 288 HD2 PRO 43 1HD PRO 43 13.221 13.371 -9.336 289 HD3 PRO 43 2HD PRO 43 14.696 14.075 -8.641 290 H SER 44 H SER 44 14.586 17.033 -13.325 291 HA SER 44 HA SER 44 12.035 17.411 -14.282 292 HB2 SER 44 1HB SER 44 14.685 17.048 -15.639 293 HB3 SER 44 2HB SER 44 13.219 17.172 -16.612 294 HG SER 44 HG SER 44 12.980 19.110 -14.952 295 H SER 45 H SER 45 14.177 14.661 -15.023 296 HA SER 45 HA SER 45 11.987 13.224 -16.267 297 HB2 SER 45 1HB SER 45 13.667 11.515 -16.774 298 HB3 SER 45 2HB SER 45 14.252 13.112 -17.242 299 HG SER 45 HG SER 45 15.587 13.137 -15.487 300 H GLY 46 H GLY 46 11.563 10.939 -15.643 301 HA2 GLY 46 1HA GLY 46 11.768 10.598 -12.714 302 HA3 GLY 46 2HA GLY 46 10.303 10.218 -13.607 Start of MODEL 13 1 H1 GLY 1 H GLY 1 15.173 -9.696 -6.025 2 HA2 GLY 1 1HA GLY 1 12.939 -9.122 -6.043 3 HA3 GLY 1 2HA GLY 1 13.268 -8.736 -7.726 4 H SER 2 H SER 2 12.418 -11.444 -5.592 5 HA SER 2 HA SER 2 11.066 -12.725 -7.868 6 HB2 SER 2 1HB SER 2 11.133 -14.791 -6.514 7 HB3 SER 2 2HB SER 2 12.746 -14.126 -6.768 8 HG SER 2 HG SER 2 12.760 -14.452 -4.651 9 H SER 3 H SER 3 9.803 -10.539 -6.716 10 HA SER 3 HA SER 3 7.672 -11.735 -5.078 11 HB2 SER 3 1HB SER 3 7.133 -9.492 -4.339 12 HB3 SER 3 2HB SER 3 8.864 -9.756 -4.129 13 HG SER 3 HG SER 3 7.634 -7.866 -5.550 14 H GLY 4 H GLY 4 5.454 -10.934 -5.497 15 HA2 GLY 4 1HA GLY 4 4.339 -9.567 -7.459 16 HA3 GLY 4 2HA GLY 4 4.969 -10.924 -8.380 17 H SER 5 H SER 5 2.261 -9.763 -6.997 18 HA SER 5 HA SER 5 0.924 -12.300 -7.145 19 HB2 SER 5 1HB SER 5 0.150 -12.439 -4.877 20 HB3 SER 5 2HB SER 5 1.905 -12.282 -4.821 21 HG SER 5 HG SER 5 1.060 -10.859 -3.342 22 H SER 6 H SER 6 -1.454 -12.037 -6.604 23 HA SER 6 HA SER 6 -2.442 -9.309 -6.858 24 HB2 SER 6 1HB SER 6 -2.036 -10.432 -9.182 25 HB3 SER 6 2HB SER 6 -3.496 -11.344 -8.798 26 HG SER 6 HG SER 6 -3.485 -9.059 -9.901 27 H GLY 7 H GLY 7 -4.689 -9.090 -6.374 28 HA2 GLY 7 1HA GLY 7 -6.542 -11.038 -5.858 29 HA3 GLY 7 2HA GLY 7 -5.578 -10.963 -4.391 30 H SER 8 H SER 8 -7.391 -10.256 -3.203 31 HA SER 8 HA SER 8 -8.284 -7.519 -3.821 32 HB2 SER 8 1HB SER 8 -9.656 -9.674 -2.196 33 HB3 SER 8 2HB SER 8 -10.273 -8.039 -2.431 34 HG SER 8 HG SER 8 -9.887 -10.053 -4.385 35 H GLY 9 H GLY 9 -8.806 -6.164 -1.900 36 HA2 GLY 9 1HA GLY 9 -6.840 -6.665 0.248 37 HA3 GLY 9 2HA GLY 9 -7.236 -5.064 -0.359 38 H GLU 10 H GLU 10 -7.350 -5.952 2.372 39 HA GLU 10 HA GLU 10 -10.069 -6.447 3.095 40 HB2 GLU 10 1HB GLU 10 -7.647 -5.604 4.683 41 HB3 GLU 10 2HB GLU 10 -9.225 -5.851 5.417 42 HG2 GLU 10 1HG GLU 10 -8.063 -7.848 5.766 43 HG3 GLU 10 2HG GLU 10 -9.163 -8.182 4.430 44 H LYS 11 H LYS 11 -7.997 -3.585 2.998 45 HA LYS 11 HA LYS 11 -10.406 -1.928 3.367 46 HB2 LYS 11 1HB LYS 11 -7.614 -1.515 4.424 47 HB3 LYS 11 2HB LYS 11 -8.772 -0.197 4.304 48 HG2 LYS 11 1HG LYS 11 -9.393 -2.728 5.790 49 HG3 LYS 11 2HG LYS 11 -8.560 -1.369 6.548 50 HD2 LYS 11 1HD LYS 11 -10.417 0.070 6.215 51 HD3 LYS 11 2HD LYS 11 -11.201 -1.082 5.131 52 HE2 LYS 11 1HE LYS 11 -12.280 -1.120 7.297 53 HE3 LYS 11 2HE LYS 11 -11.449 -2.649 7.013 54 HZ1 LYS 11 3HZ LYS 11 -10.314 -2.344 8.871 55 HZ2 LYS 11 1HZ LYS 11 -11.133 -0.891 9.157 56 HZ3 LYS 11 2HZ LYS 11 -9.680 -0.887 8.290 57 HA PRO 12 HA PRO 12 -9.494 -0.017 -0.481 58 HB2 PRO 12 1HB PRO 12 -10.472 2.479 -0.053 59 HB3 PRO 12 2HB PRO 12 -11.510 1.066 -0.277 60 HG2 PRO 12 1HG PRO 12 -10.675 2.421 2.259 61 HG3 PRO 12 2HG PRO 12 -12.271 1.805 1.793 62 HD2 PRO 12 1HD PRO 12 -10.607 0.442 3.437 63 HD3 PRO 12 2HD PRO 12 -11.726 -0.371 2.324 64 H PHE 13 H PHE 13 -8.609 1.872 2.396 65 HA PHE 13 HA PHE 13 -6.524 3.252 0.901 66 HB2 PHE 13 1HB PHE 13 -7.100 3.562 3.842 67 HB3 PHE 13 2HB PHE 13 -6.329 4.712 2.754 68 HD1 PHE 13 HD1 PHE 13 -7.909 5.338 0.658 69 HD2 PHE 13 HD2 PHE 13 -9.233 4.056 4.495 70 HE1 PHE 13 HE1 PHE 13 -10.080 6.428 0.269 71 HE2 PHE 13 HE2 PHE 13 -11.407 5.143 4.112 72 HZ PHE 13 HZ PHE 13 -11.833 6.330 1.997 73 H GLN 14 H GLN 14 -4.485 2.588 0.852 74 HA GLN 14 HA GLN 14 -3.353 1.147 3.113 75 HB2 GLN 14 1HB GLN 14 -3.268 0.011 0.313 76 HB3 GLN 14 2HB GLN 14 -2.508 -0.680 1.740 77 HG2 GLN 14 1HG GLN 14 -4.822 -0.857 2.732 78 HG3 GLN 14 2HG GLN 14 -5.437 -0.464 1.127 79 HE21 GLN 14 1HE2 GLN 14 -2.853 -2.556 2.373 80 HE22 GLN 14 2HE2 GLN 14 -3.365 -3.976 1.533 81 H CYS 15 H CYS 15 -1.112 1.283 3.257 82 HA CYS 15 HA CYS 15 0.077 3.572 2.141 83 HB2 CYS 15 1HB CYS 15 0.671 2.113 4.273 84 HB3 CYS 15 2HB CYS 15 1.784 1.339 3.149 85 H GLU 16 H GLU 16 2.421 3.260 1.125 86 HA GLU 16 HA GLU 16 2.089 1.478 -1.200 87 HB2 GLU 16 1HB GLU 16 2.055 4.123 -1.404 88 HB3 GLU 16 2HB GLU 16 3.800 3.915 -1.368 89 HG2 GLU 16 1HG GLU 16 3.750 2.543 -3.318 90 HG3 GLU 16 2HG GLU 16 1.988 2.486 -3.294 91 H GLU 17 H GLU 17 4.172 2.598 1.331 92 HA GLU 17 HA GLU 17 6.465 1.145 0.249 93 HB2 GLU 17 1HB GLU 17 6.193 2.902 2.694 94 HB3 GLU 17 2HB GLU 17 7.683 2.119 2.189 95 HG2 GLU 17 1HG GLU 17 7.911 3.473 0.317 96 HG3 GLU 17 2HG GLU 17 6.213 3.946 0.334 97 H CYS 18 H CYS 18 3.955 0.834 2.586 98 HA CYS 18 HA CYS 18 5.120 -1.718 3.464 99 HB2 CYS 18 1HB CYS 18 4.402 -1.338 5.739 100 HB3 CYS 18 2HB CYS 18 5.410 0.014 5.233 101 H GLY 19 H GLY 19 2.660 -0.230 1.907 102 HA2 GLY 19 1HA GLY 19 0.403 -0.689 1.586 103 HA3 GLY 19 2HA GLY 19 1.059 -2.305 1.370 104 H LYS 20 H LYS 20 -0.033 -0.077 3.917 105 HA LYS 20 HA LYS 20 -0.755 -2.368 5.585 106 HB2 LYS 20 1HB LYS 20 -0.183 0.496 6.068 107 HB3 LYS 20 2HB LYS 20 -1.414 -0.226 7.094 108 HG2 LYS 20 1HG LYS 20 0.422 -2.105 7.369 109 HG3 LYS 20 2HG LYS 20 1.499 -0.771 6.948 110 HD2 LYS 20 1HD LYS 20 1.406 -0.628 9.259 111 HD3 LYS 20 2HD LYS 20 0.177 0.536 8.758 112 HE2 LYS 20 1HE LYS 20 -1.580 -1.002 9.224 113 HE3 LYS 20 2HE LYS 20 -0.441 -2.328 9.451 114 HZ1 LYS 20 3HZ LYS 20 -0.289 -1.806 11.582 115 HZ2 LYS 20 1HZ LYS 20 -1.429 -0.574 11.374 116 HZ3 LYS 20 2HZ LYS 20 0.220 -0.237 11.208 117 H ARG 21 H ARG 21 -2.849 -1.590 7.015 118 HA ARG 21 HA ARG 21 -4.954 -0.901 5.076 119 HB2 ARG 21 1HB ARG 21 -4.993 -3.115 7.131 120 HB3 ARG 21 2HB ARG 21 -6.421 -2.554 6.272 121 HG2 ARG 21 1HG ARG 21 -5.797 -3.523 4.312 122 HG3 ARG 21 2HG ARG 21 -4.073 -3.364 4.654 123 HD2 ARG 21 1HD ARG 21 -5.935 -5.297 6.029 124 HD3 ARG 21 2HD ARG 21 -4.871 -5.709 4.684 125 HE ARG 21 HE ARG 21 -3.507 -4.530 6.924 126 HH11 ARG 21 1HH1 ARG 21 -4.703 -7.487 5.528 127 HH12 ARG 21 2HH1 ARG 21 -3.594 -8.498 6.395 128 HH21 ARG 21 1HH2 ARG 21 -2.042 -5.850 8.070 129 HH22 ARG 21 2HH2 ARG 21 -2.081 -7.566 7.841 130 H PHE 22 H PHE 22 -6.116 0.788 5.699 131 HA PHE 22 HA PHE 22 -6.433 1.303 8.579 132 HB2 PHE 22 1HB PHE 22 -6.032 3.428 6.464 133 HB3 PHE 22 2HB PHE 22 -6.193 3.687 8.198 134 HD1 PHE 22 HD2 PHE 22 -4.006 2.308 5.570 135 HD2 PHE 22 HD1 PHE 22 -4.341 3.475 9.649 136 HE1 PHE 22 HE2 PHE 22 -1.565 2.129 5.818 137 HE2 PHE 22 HE1 PHE 22 -1.900 3.299 9.904 138 HZ PHE 22 HZ PHE 22 -0.509 2.624 7.987 139 H THR 23 H THR 23 -8.360 2.394 9.193 140 HA THR 23 HA THR 23 -10.643 1.603 7.684 141 HB THR 23 HB THR 23 -10.747 1.662 10.115 142 HG1 THR 23 HG1 THR 23 -12.766 2.552 10.215 143 HG21 THR 23 3HG2 THR 23 -10.676 4.667 9.992 144 HG22 THR 23 1HG2 THR 23 -9.224 3.707 10.274 145 HG23 THR 23 2HG2 THR 23 -10.571 3.623 11.409 146 H GLN 24 H GLN 24 -9.293 4.791 8.528 147 HA GLN 24 HA GLN 24 -10.887 5.947 6.339 148 HB2 GLN 24 1HB GLN 24 -9.854 7.157 8.899 149 HB3 GLN 24 2HB GLN 24 -10.444 8.138 7.565 150 HG2 GLN 24 1HG GLN 24 -12.617 7.000 7.717 151 HG3 GLN 24 2HG GLN 24 -12.018 6.081 9.096 152 HE21 GLN 24 1HE2 GLN 24 -11.691 7.125 11.061 153 HE22 GLN 24 2HE2 GLN 24 -12.380 8.671 11.405 154 H ASN 25 H ASN 25 -9.896 7.655 5.083 155 HA ASN 25 HA ASN 25 -7.282 6.976 4.222 156 HB2 ASN 25 1HB ASN 25 -7.497 8.940 2.734 157 HB3 ASN 25 2HB ASN 25 -8.919 7.902 2.672 158 HD21 ASN 25 1HD2 ASN 25 -8.113 10.957 2.502 159 HD22 ASN 25 2HD2 ASN 25 -9.448 11.712 3.299 160 H SER 26 H SER 26 -8.575 9.714 6.072 161 HA SER 26 HA SER 26 -6.384 11.325 6.297 162 HB2 SER 26 1HB SER 26 -8.770 11.477 7.388 163 HB3 SER 26 2HB SER 26 -7.966 10.744 8.777 164 HG SER 26 HG SER 26 -6.500 12.776 7.761 165 H HIS 27 H HIS 27 -7.106 8.479 8.299 166 HA HIS 27 HA HIS 27 -4.930 8.604 10.018 167 HB2 HIS 27 1HB HIS 27 -6.703 6.429 9.031 168 HB3 HIS 27 2HB HIS 27 -5.212 5.950 9.836 169 HD1 HIS 27 HD1 HIS 27 -7.945 5.330 11.098 170 HD2 HIS 27 HD2 HIS 27 -5.693 8.715 11.957 171 HE1 HIS 27 HE1 HIS 27 -8.718 6.095 13.366 172 H LEU 28 H LEU 28 -5.138 7.396 6.728 173 HA LEU 28 HA LEU 28 -2.534 6.210 6.721 174 HB2 LEU 28 1HB LEU 28 -3.883 5.256 5.133 175 HB3 LEU 28 2HB LEU 28 -4.633 6.790 4.695 176 HG LEU 28 HG LEU 28 -2.571 7.418 3.489 177 HD11 LEU 28 1HD1 LEU 28 -1.632 4.593 3.719 178 HD12 LEU 28 2HD1 LEU 28 -1.191 5.772 4.954 179 HD13 LEU 28 3HD1 LEU 28 -0.734 6.044 3.273 180 HD21 LEU 28 3HD2 LEU 28 -2.862 5.152 1.939 181 HD22 LEU 28 1HD2 LEU 28 -3.823 6.627 1.824 182 HD23 LEU 28 2HD2 LEU 28 -4.400 5.272 2.795 183 H HIS 29 H HIS 29 -3.841 9.073 5.037 184 HA HIS 29 HA HIS 29 -1.673 10.154 3.898 185 HB2 HIS 29 1HB HIS 29 -3.975 11.386 5.329 186 HB3 HIS 29 2HB HIS 29 -2.636 12.440 4.884 187 HD1 HIS 29 HD1 HIS 29 -4.243 13.653 3.208 188 HD2 HIS 29 HD2 HIS 29 -3.516 9.654 2.346 189 HE1 HIS 29 HE1 HIS 29 -5.038 13.319 0.846 190 H SER 30 H SER 30 -2.409 10.376 7.359 191 HA SER 30 HA SER 30 -0.038 11.872 7.959 192 HB2 SER 30 1HB SER 30 -2.069 12.055 9.347 193 HB3 SER 30 2HB SER 30 -1.898 10.363 9.814 194 HG SER 30 HG SER 30 0.295 12.036 10.214 195 H HIS 31 H HIS 31 -1.015 8.487 8.187 196 HA HIS 31 HA HIS 31 1.165 7.483 9.599 197 HB2 HIS 31 1HB HIS 31 -0.538 5.936 9.332 198 HB3 HIS 31 2HB HIS 31 -0.756 6.314 7.626 199 HD1 HIS 31 HD1 HIS 31 1.075 4.077 9.928 200 HD2 HIS 31 HD2 HIS 31 1.121 5.046 5.888 201 HE1 HIS 31 HE1 HIS 31 2.432 2.273 8.819 202 H GLN 32 H GLN 32 0.815 8.244 6.184 203 HA GLN 32 HA GLN 32 2.978 6.985 5.071 204 HB2 GLN 32 1HB GLN 32 1.575 9.548 4.513 205 HB3 GLN 32 2HB GLN 32 3.117 9.279 3.712 206 HG2 GLN 32 1HG GLN 32 2.276 7.209 2.753 207 HG3 GLN 32 2HG GLN 32 0.737 7.442 3.581 208 HE21 GLN 32 1HE2 GLN 32 -0.783 8.120 2.270 209 HE22 GLN 32 2HE2 GLN 32 -0.583 9.209 0.943 210 H ARG 33 H ARG 33 2.984 9.534 7.383 211 HA ARG 33 HA ARG 33 5.506 10.666 6.891 212 HB2 ARG 33 1HB ARG 33 3.740 10.471 9.306 213 HB3 ARG 33 2HB ARG 33 5.364 11.129 9.459 214 HG2 ARG 33 1HG ARG 33 4.567 12.601 7.410 215 HG3 ARG 33 2HG ARG 33 2.981 12.247 8.097 216 HD2 ARG 33 1HD ARG 33 3.835 14.322 9.007 217 HD3 ARG 33 2HD ARG 33 3.756 13.095 10.271 218 HE ARG 33 HE ARG 33 6.016 13.274 10.508 219 HH11 ARG 33 1HH1 ARG 33 5.122 14.531 7.387 220 HH12 ARG 33 2HH1 ARG 33 6.719 15.090 7.010 221 HH21 ARG 33 1HH2 ARG 33 8.121 14.004 10.024 222 HH22 ARG 33 2HH2 ARG 33 8.424 14.789 8.510 223 H VAL 34 H VAL 34 4.521 7.842 8.758 224 HA VAL 34 HA VAL 34 6.729 7.227 10.216 225 HB VAL 34 HB VAL 34 6.201 4.854 9.928 226 HG11 VAL 34 1HG1 VAL 34 4.840 6.168 11.452 227 HG12 VAL 34 2HG1 VAL 34 3.755 6.608 10.132 228 HG13 VAL 34 3HG1 VAL 34 3.861 4.930 10.666 229 HG21 VAL 34 3HG2 VAL 34 3.903 4.997 8.265 230 HG22 VAL 34 1HG2 VAL 34 5.257 5.720 7.396 231 HG23 VAL 34 2HG2 VAL 34 5.385 4.074 8.015 232 H HIS 35 H HIS 35 6.504 7.340 6.782 233 HA HIS 35 HA HIS 35 9.184 6.137 6.549 234 HB2 HIS 35 1HB HIS 35 7.269 6.464 4.251 235 HB3 HIS 35 2HB HIS 35 8.660 5.391 4.376 236 HD1 HIS 35 HD1 HIS 35 8.328 3.423 6.274 237 HD2 HIS 35 HD2 HIS 35 4.909 5.245 4.774 238 HE1 HIS 35 HE1 HIS 35 6.438 1.855 6.814 239 H THR 36 H THR 36 7.260 8.947 6.063 240 HA THR 36 HA THR 36 8.408 10.392 4.096 241 HB THR 36 HB THR 36 7.482 11.229 6.820 242 HG1 THR 36 HG1 THR 36 6.567 12.139 4.302 243 HG21 THR 36 3HG2 THR 36 7.703 13.614 5.599 244 HG22 THR 36 1HG2 THR 36 9.131 12.813 4.945 245 HG23 THR 36 2HG2 THR 36 8.930 12.971 6.690 246 H GLY 37 H GLY 37 10.563 9.946 3.688 247 HA2 GLY 37 1HA GLY 37 12.690 11.124 3.900 248 HA3 GLY 37 2HA GLY 37 12.451 11.103 5.641 249 H GLU 38 H GLU 38 12.455 8.698 3.003 250 HA GLU 38 HA GLU 38 13.870 6.844 4.761 251 HB2 GLU 38 1HB GLU 38 13.406 5.173 2.994 252 HB3 GLU 38 2HB GLU 38 11.947 5.940 3.607 253 HG2 GLU 38 1HG GLU 38 11.764 7.310 1.663 254 HG3 GLU 38 2HG GLU 38 13.342 6.782 1.080 255 H LYS 39 H LYS 39 15.930 6.188 4.456 256 HA LYS 39 HA LYS 39 17.361 7.254 2.111 257 HB2 LYS 39 1HB LYS 39 17.795 8.247 4.518 258 HB3 LYS 39 2HB LYS 39 18.781 6.802 4.703 259 HG2 LYS 39 1HG LYS 39 19.146 8.574 2.326 260 HG3 LYS 39 2HG LYS 39 19.870 8.998 3.879 261 HD2 LYS 39 1HD LYS 39 20.250 6.298 2.608 262 HD3 LYS 39 2HD LYS 39 21.312 7.664 2.257 263 HE2 LYS 39 1HE LYS 39 20.759 6.824 5.080 264 HE3 LYS 39 2HE LYS 39 21.985 6.003 4.116 265 HZ1 LYS 39 3HZ LYS 39 23.070 8.149 3.769 266 HZ2 LYS 39 1HZ LYS 39 22.968 7.767 5.414 267 HZ3 LYS 39 2HZ LYS 39 21.912 8.905 4.743 268 HA PRO 40 HA PRO 40 18.437 3.045 1.329 269 HB2 PRO 40 1HB PRO 40 20.467 3.494 -0.417 270 HB3 PRO 40 2HB PRO 40 18.766 3.701 -0.848 271 HG2 PRO 40 1HG PRO 40 20.784 5.766 -0.060 272 HG3 PRO 40 2HG PRO 40 19.572 5.823 -1.353 273 HD2 PRO 40 1HD PRO 40 19.218 7.057 1.031 274 HD3 PRO 40 2HD PRO 40 17.869 6.381 0.096 275 H SER 41 H SER 41 19.605 1.691 2.529 276 HA SER 41 HA SER 41 21.951 2.680 3.941 277 HB2 SER 41 1HB SER 41 20.138 0.319 4.232 278 HB3 SER 41 2HB SER 41 21.763 0.228 4.910 279 HG SER 41 HG SER 41 20.572 1.091 6.511 280 H GLY 42 H GLY 42 23.831 1.122 4.165 281 HA2 GLY 42 1HA GLY 42 24.514 0.131 1.476 282 HA3 GLY 42 2HA GLY 42 25.675 0.672 2.678 283 HA PRO 43 HA PRO 43 26.331 -3.455 3.985 284 HB2 PRO 43 1HB PRO 43 26.737 -3.151 6.652 285 HB3 PRO 43 2HB PRO 43 27.913 -2.637 5.437 286 HG2 PRO 43 1HG PRO 43 25.892 -1.006 6.925 287 HG3 PRO 43 2HG PRO 43 27.586 -0.627 6.559 288 HD2 PRO 43 1HD PRO 43 25.523 0.395 5.134 289 HD3 PRO 43 2HD PRO 43 27.102 0.038 4.406 290 H SER 44 H SER 44 23.792 -1.613 5.498 291 HA SER 44 HA SER 44 22.641 -3.870 6.874 292 HB2 SER 44 1HB SER 44 22.464 -1.456 7.641 293 HB3 SER 44 2HB SER 44 21.319 -1.209 6.323 294 HG SER 44 HG SER 44 20.014 -2.838 7.260 295 H SER 45 H SER 45 22.271 -5.383 5.232 296 HA SER 45 HA SER 45 20.533 -4.675 3.018 297 HB2 SER 45 1HB SER 45 21.064 -6.770 2.095 298 HB3 SER 45 2HB SER 45 22.546 -6.297 2.924 299 HG SER 45 HG SER 45 21.452 -8.527 3.247 300 H GLY 46 H GLY 46 18.401 -5.032 2.915 301 HA2 GLY 46 1HA GLY 46 16.783 -6.961 3.696 302 HA3 GLY 46 2HA GLY 46 17.108 -6.217 5.255 Start of MODEL 14 1 H1 GLY 1 H GLY 1 -13.795 -26.357 1.283 2 HA2 GLY 1 1HA GLY 1 -12.977 -25.346 3.356 3 HA3 GLY 1 2HA GLY 1 -11.514 -24.915 2.484 4 H SER 2 H SER 2 -11.467 -22.758 2.447 5 HA SER 2 HA SER 2 -13.929 -21.327 1.702 6 HB2 SER 2 1HB SER 2 -12.777 -20.822 3.935 7 HB3 SER 2 2HB SER 2 -11.499 -20.075 2.977 8 HG SER 2 HG SER 2 -12.760 -18.432 2.578 9 H SER 3 H SER 3 -13.590 -21.712 -0.544 10 HA SER 3 HA SER 3 -11.200 -20.704 -1.813 11 HB2 SER 3 1HB SER 3 -12.169 -22.632 -2.833 12 HB3 SER 3 2HB SER 3 -13.766 -21.885 -2.885 13 HG SER 3 HG SER 3 -11.479 -21.029 -4.336 14 H GLY 4 H GLY 4 -14.669 -19.937 -2.201 15 HA2 GLY 4 1HA GLY 4 -13.939 -17.309 -3.248 16 HA3 GLY 4 2HA GLY 4 -15.543 -18.027 -3.268 17 H SER 5 H SER 5 -16.654 -16.352 -2.357 18 HA SER 5 HA SER 5 -17.236 -14.747 -0.809 19 HB2 SER 5 1HB SER 5 -16.785 -17.150 0.979 20 HB3 SER 5 2HB SER 5 -17.778 -15.747 1.372 21 HG SER 5 HG SER 5 -18.226 -17.418 -0.875 22 H SER 6 H SER 6 -14.542 -14.466 -1.429 23 HA SER 6 HA SER 6 -13.269 -13.953 1.173 24 HB2 SER 6 1HB SER 6 -12.087 -14.271 -1.593 25 HB3 SER 6 2HB SER 6 -11.156 -13.748 -0.190 26 HG SER 6 HG SER 6 -12.662 -16.136 -0.158 27 H GLY 7 H GLY 7 -12.542 -11.930 1.718 28 HA2 GLY 7 1HA GLY 7 -11.877 -9.683 1.008 29 HA3 GLY 7 2HA GLY 7 -13.161 -9.761 -0.189 30 H SER 8 H SER 8 -12.707 -9.995 3.337 31 HA SER 8 HA SER 8 -15.390 -8.994 3.790 32 HB2 SER 8 1HB SER 8 -14.389 -10.788 5.216 33 HB3 SER 8 2HB SER 8 -13.228 -9.606 5.819 34 HG SER 8 HG SER 8 -15.238 -8.356 6.365 35 H GLY 9 H GLY 9 -12.053 -7.928 4.366 36 HA2 GLY 9 1HA GLY 9 -13.090 -5.246 5.016 37 HA3 GLY 9 2HA GLY 9 -11.512 -5.858 5.487 38 H GLU 10 H GLU 10 -10.260 -6.664 3.366 39 HA GLU 10 HA GLU 10 -8.883 -5.677 1.789 40 HB2 GLU 10 1HB GLU 10 -10.853 -6.908 0.659 41 HB3 GLU 10 2HB GLU 10 -11.459 -5.300 0.288 42 HG2 GLU 10 1HG GLU 10 -8.650 -5.941 -0.425 43 HG3 GLU 10 2HG GLU 10 -9.944 -6.635 -1.399 44 H LYS 11 H LYS 11 -9.526 -3.752 3.695 45 HA LYS 11 HA LYS 11 -10.689 -1.414 3.097 46 HB2 LYS 11 1HB LYS 11 -7.937 -1.826 4.267 47 HB3 LYS 11 2HB LYS 11 -8.742 -0.263 4.235 48 HG2 LYS 11 1HG LYS 11 -10.632 -1.326 5.503 49 HG3 LYS 11 2HG LYS 11 -9.600 -2.745 5.697 50 HD2 LYS 11 1HD LYS 11 -7.873 -0.990 6.590 51 HD3 LYS 11 2HD LYS 11 -9.316 -0.011 6.864 52 HE2 LYS 11 1HE LYS 11 -10.280 -1.925 8.141 53 HE3 LYS 11 2HE LYS 11 -8.731 -2.750 7.979 54 HZ1 LYS 11 3HZ LYS 11 -8.495 -0.075 8.999 55 HZ2 LYS 11 1HZ LYS 11 -7.835 -1.518 9.587 56 HZ3 LYS 11 2HZ LYS 11 -9.417 -1.083 9.997 57 HA PRO 12 HA PRO 12 -9.029 -0.043 -0.767 58 HB2 PRO 12 1HB PRO 12 -10.028 2.481 -0.699 59 HB3 PRO 12 2HB PRO 12 -11.024 1.062 -1.046 60 HG2 PRO 12 1HG PRO 12 -10.700 2.567 1.521 61 HG3 PRO 12 2HG PRO 12 -12.178 1.933 0.775 62 HD2 PRO 12 1HD PRO 12 -10.911 0.665 2.805 63 HD3 PRO 12 2HD PRO 12 -11.793 -0.209 1.536 64 H PHE 13 H PHE 13 -8.566 1.749 2.228 65 HA PHE 13 HA PHE 13 -6.401 3.324 1.117 66 HB2 PHE 13 1HB PHE 13 -7.261 3.141 4.008 67 HB3 PHE 13 2HB PHE 13 -6.312 4.417 3.253 68 HD1 PHE 13 HD1 PHE 13 -7.576 5.479 1.113 69 HD2 PHE 13 HD2 PHE 13 -9.441 3.641 4.469 70 HE1 PHE 13 HE1 PHE 13 -9.638 6.740 0.653 71 HE2 PHE 13 HE2 PHE 13 -11.506 4.898 4.014 72 HZ PHE 13 HZ PHE 13 -11.607 6.449 2.104 73 H GLN 14 H GLN 14 -4.521 2.331 0.782 74 HA GLN 14 HA GLN 14 -3.308 0.865 2.997 75 HB2 GLN 14 1HB GLN 14 -3.368 -0.237 0.185 76 HB3 GLN 14 2HB GLN 14 -2.625 -0.986 1.592 77 HG2 GLN 14 1HG GLN 14 -4.840 -1.209 2.624 78 HG3 GLN 14 2HG GLN 14 -5.567 -0.501 1.182 79 HE21 GLN 14 1HE2 GLN 14 -2.959 -2.865 1.525 80 HE22 GLN 14 2HE2 GLN 14 -3.740 -4.119 0.631 81 H CYS 15 H CYS 15 -1.189 1.284 3.237 82 HA CYS 15 HA CYS 15 0.036 3.405 1.924 83 HB2 CYS 15 1HB CYS 15 0.627 2.125 4.156 84 HB3 CYS 15 2HB CYS 15 1.720 1.233 3.103 85 H GLU 16 H GLU 16 2.329 3.091 0.881 86 HA GLU 16 HA GLU 16 2.030 1.113 -1.284 87 HB2 GLU 16 1HB GLU 16 1.940 3.734 -1.689 88 HB3 GLU 16 2HB GLU 16 3.689 3.563 -1.655 89 HG2 GLU 16 1HG GLU 16 3.448 1.786 -3.411 90 HG3 GLU 16 2HG GLU 16 1.752 2.250 -3.538 91 H GLU 17 H GLU 17 4.080 2.419 1.168 92 HA GLU 17 HA GLU 17 6.409 0.959 0.170 93 HB2 GLU 17 1HB GLU 17 6.098 2.880 2.483 94 HB3 GLU 17 2HB GLU 17 7.604 2.085 2.047 95 HG2 GLU 17 1HG GLU 17 7.778 3.271 0.033 96 HG3 GLU 17 2HG GLU 17 6.096 3.795 0.101 97 H CYS 18 H CYS 18 3.899 0.736 2.509 98 HA CYS 18 HA CYS 18 5.126 -1.718 3.562 99 HB2 CYS 18 1HB CYS 18 4.435 -1.206 5.806 100 HB3 CYS 18 2HB CYS 18 5.354 0.168 5.199 101 H GLY 19 H GLY 19 2.654 -0.427 1.881 102 HA2 GLY 19 1HA GLY 19 0.400 -0.948 1.604 103 HA3 GLY 19 2HA GLY 19 1.097 -2.557 1.491 104 H LYS 20 H LYS 20 -0.056 -0.199 3.890 105 HA LYS 20 HA LYS 20 -0.753 -2.410 5.680 106 HB2 LYS 20 1HB LYS 20 -0.148 0.465 6.032 107 HB3 LYS 20 2HB LYS 20 -1.387 -0.193 7.094 108 HG2 LYS 20 1HG LYS 20 0.436 -2.084 7.436 109 HG3 LYS 20 2HG LYS 20 1.518 -0.767 6.977 110 HD2 LYS 20 1HD LYS 20 0.218 0.607 8.737 111 HD3 LYS 20 2HD LYS 20 -0.329 -0.963 9.331 112 HE2 LYS 20 1HE LYS 20 2.080 -1.640 9.477 113 HE3 LYS 20 2HE LYS 20 2.508 0.029 9.103 114 HZ1 LYS 20 3HZ LYS 20 0.708 -0.591 11.356 115 HZ2 LYS 20 1HZ LYS 20 1.670 0.779 11.109 116 HZ3 LYS 20 2HZ LYS 20 2.386 -0.689 11.545 117 H ARG 21 H ARG 21 -2.830 -1.540 7.091 118 HA ARG 21 HA ARG 21 -4.949 -1.007 5.115 119 HB2 ARG 21 1HB ARG 21 -4.856 -3.031 7.337 120 HB3 ARG 21 2HB ARG 21 -6.389 -2.442 6.709 121 HG2 ARG 21 1HG ARG 21 -6.123 -3.485 4.688 122 HG3 ARG 21 2HG ARG 21 -4.361 -3.479 4.795 123 HD2 ARG 21 1HD ARG 21 -5.026 -5.727 5.082 124 HD3 ARG 21 2HD ARG 21 -4.597 -5.136 6.686 125 HE ARG 21 HE ARG 21 -7.306 -4.720 6.438 126 HH11 ARG 21 1HH1 ARG 21 -5.147 -7.448 6.309 127 HH12 ARG 21 2HH1 ARG 21 -6.323 -8.573 6.904 128 HH21 ARG 21 1HH2 ARG 21 -8.863 -6.191 7.222 129 HH22 ARG 21 2HH2 ARG 21 -8.436 -7.857 7.422 130 H PHE 22 H PHE 22 -6.290 0.619 5.582 131 HA PHE 22 HA PHE 22 -6.544 1.518 8.359 132 HB2 PHE 22 1HB PHE 22 -6.007 3.410 6.062 133 HB3 PHE 22 2HB PHE 22 -6.195 3.838 7.760 134 HD1 PHE 22 HD1 PHE 22 -4.423 3.416 9.355 135 HD2 PHE 22 HD2 PHE 22 -3.969 2.417 5.242 136 HE1 PHE 22 HE1 PHE 22 -1.997 3.175 9.685 137 HE2 PHE 22 HE2 PHE 22 -1.542 2.173 5.566 138 HZ PHE 22 HZ PHE 22 -0.553 2.551 7.790 139 H THR 23 H THR 23 -8.476 2.593 8.840 140 HA THR 23 HA THR 23 -10.634 2.024 6.962 141 HB THR 23 HB THR 23 -12.152 2.485 8.819 142 HG1 THR 23 HG1 THR 23 -9.778 3.409 10.018 143 HG21 THR 23 3HG2 THR 23 -11.816 0.481 9.822 144 HG22 THR 23 1HG2 THR 23 -10.130 0.831 10.200 145 HG23 THR 23 2HG2 THR 23 -10.580 0.310 8.577 146 H GLN 24 H GLN 24 -9.038 4.737 8.508 147 HA GLN 24 HA GLN 24 -10.838 6.583 7.092 148 HB2 GLN 24 1HB GLN 24 -9.101 6.951 9.528 149 HB3 GLN 24 2HB GLN 24 -9.820 8.305 8.667 150 HG2 GLN 24 1HG GLN 24 -11.287 6.056 10.025 151 HG3 GLN 24 2HG GLN 24 -11.173 7.729 10.571 152 HE21 GLN 24 1HE2 GLN 24 -13.059 5.539 8.978 153 HE22 GLN 24 2HE2 GLN 24 -14.093 6.626 8.122 154 H ASN 25 H ASN 25 -10.076 7.880 5.528 155 HA ASN 25 HA ASN 25 -7.667 7.381 4.246 156 HB2 ASN 25 1HB ASN 25 -8.097 9.774 3.268 157 HB3 ASN 25 2HB ASN 25 -9.218 8.465 2.904 158 HD21 ASN 25 1HD2 ASN 25 -11.230 8.411 3.951 159 HD22 ASN 25 2HD2 ASN 25 -11.908 9.829 4.668 160 H SER 26 H SER 26 -8.451 9.758 6.725 161 HA SER 26 HA SER 26 -6.116 11.291 6.610 162 HB2 SER 26 1HB SER 26 -8.130 11.924 7.906 163 HB3 SER 26 2HB SER 26 -7.774 10.638 9.059 164 HG SER 26 HG SER 26 -5.595 11.854 9.084 165 H HIS 27 H HIS 27 -6.862 8.411 8.552 166 HA HIS 27 HA HIS 27 -4.584 8.201 10.063 167 HB2 HIS 27 1HB HIS 27 -6.485 6.224 8.909 168 HB3 HIS 27 2HB HIS 27 -4.973 5.602 9.565 169 HD1 HIS 27 HD1 HIS 27 -8.012 5.343 10.722 170 HD2 HIS 27 HD2 HIS 27 -4.893 7.653 12.204 171 HE1 HIS 27 HE1 HIS 27 -8.553 5.725 13.148 172 H LEU 28 H LEU 28 -5.058 6.972 6.759 173 HA LEU 28 HA LEU 28 -2.478 5.892 6.454 174 HB2 LEU 28 1HB LEU 28 -4.120 5.177 4.937 175 HB3 LEU 28 2HB LEU 28 -4.566 6.829 4.513 176 HG LEU 28 HG LEU 28 -2.316 7.042 3.407 177 HD11 LEU 28 1HD1 LEU 28 -2.188 4.067 3.355 178 HD12 LEU 28 2HD1 LEU 28 -1.515 4.933 4.736 179 HD13 LEU 28 3HD1 LEU 28 -0.909 5.257 3.112 180 HD21 LEU 28 3HD2 LEU 28 -4.127 4.888 2.322 181 HD22 LEU 28 1HD2 LEU 28 -3.006 5.888 1.398 182 HD23 LEU 28 2HD2 LEU 28 -4.410 6.623 2.173 183 H HIS 29 H HIS 29 -3.774 8.888 5.009 184 HA HIS 29 HA HIS 29 -1.501 9.952 3.963 185 HB2 HIS 29 1HB HIS 29 -3.728 11.397 5.407 186 HB3 HIS 29 2HB HIS 29 -2.494 12.210 4.449 187 HD1 HIS 29 HD1 HIS 29 -4.235 13.083 2.761 188 HD2 HIS 29 HD2 HIS 29 -4.094 8.941 3.053 189 HE1 HIS 29 HE1 HIS 29 -5.553 12.226 0.798 190 H SER 30 H SER 30 -2.609 10.395 7.318 191 HA SER 30 HA SER 30 -0.288 11.847 8.109 192 HB2 SER 30 1HB SER 30 -2.348 10.409 9.801 193 HB3 SER 30 2HB SER 30 -1.157 11.563 10.400 194 HG SER 30 HG SER 30 -2.266 12.895 8.558 195 H HIS 31 H HIS 31 -1.043 8.504 7.794 196 HA HIS 31 HA HIS 31 0.918 7.520 9.630 197 HB2 HIS 31 1HB HIS 31 -0.663 5.898 9.282 198 HB3 HIS 31 2HB HIS 31 -0.902 6.341 7.595 199 HD1 HIS 31 HD1 HIS 31 1.118 4.136 9.807 200 HD2 HIS 31 HD2 HIS 31 0.864 5.103 5.774 201 HE1 HIS 31 HE1 HIS 31 2.473 2.388 8.609 202 H GLN 32 H GLN 32 0.794 7.991 6.121 203 HA GLN 32 HA GLN 32 3.140 6.815 5.334 204 HB2 GLN 32 1HB GLN 32 1.858 9.370 4.371 205 HB3 GLN 32 2HB GLN 32 3.239 8.632 3.570 206 HG2 GLN 32 1HG GLN 32 1.721 6.514 3.527 207 HG3 GLN 32 2HG GLN 32 0.421 7.685 3.746 208 HE21 GLN 32 1HE2 GLN 32 -0.524 7.635 1.796 209 HE22 GLN 32 2HE2 GLN 32 0.266 8.026 0.310 210 H ARG 33 H ARG 33 2.757 9.512 7.397 211 HA ARG 33 HA ARG 33 5.106 10.945 6.966 212 HB2 ARG 33 1HB ARG 33 3.624 10.445 9.554 213 HB3 ARG 33 2HB ARG 33 4.877 11.660 9.337 214 HG2 ARG 33 1HG ARG 33 3.450 12.676 7.545 215 HG3 ARG 33 2HG ARG 33 2.171 11.561 8.031 216 HD2 ARG 33 1HD ARG 33 1.922 12.563 10.117 217 HD3 ARG 33 2HD ARG 33 3.513 13.321 10.048 218 HE ARG 33 HE ARG 33 2.108 14.450 7.990 219 HH11 ARG 33 1HH1 ARG 33 1.659 14.145 11.429 220 HH12 ARG 33 2HH1 ARG 33 0.780 15.630 11.577 221 HH21 ARG 33 1HH2 ARG 33 0.951 16.408 8.173 222 HH22 ARG 33 2HH2 ARG 33 0.377 16.916 9.725 223 H VAL 34 H VAL 34 4.547 7.944 8.685 224 HA VAL 34 HA VAL 34 6.913 7.754 10.143 225 HB VAL 34 HB VAL 34 6.565 5.371 10.211 226 HG11 VAL 34 1HG1 VAL 34 4.176 5.293 10.892 227 HG12 VAL 34 2HG1 VAL 34 5.066 6.651 11.583 228 HG13 VAL 34 3HG1 VAL 34 3.974 6.912 10.222 229 HG21 VAL 34 3HG2 VAL 34 5.378 4.131 8.696 230 HG22 VAL 34 1HG2 VAL 34 4.321 5.474 8.261 231 HG23 VAL 34 2HG2 VAL 34 5.971 5.414 7.641 232 H HIS 35 H HIS 35 6.414 7.638 6.763 233 HA HIS 35 HA HIS 35 9.000 6.340 6.293 234 HB2 HIS 35 1HB HIS 35 6.943 7.174 4.242 235 HB3 HIS 35 2HB HIS 35 8.322 6.107 3.994 236 HD1 HIS 35 HD1 HIS 35 8.134 3.942 5.881 237 HD2 HIS 35 HD2 HIS 35 4.685 5.723 4.402 238 HE1 HIS 35 HE1 HIS 35 6.305 2.251 6.223 239 H THR 36 H THR 36 8.513 9.146 7.301 240 HA THR 36 HA THR 36 8.875 11.219 5.679 241 HB THR 36 HB THR 36 10.871 11.886 7.322 242 HG1 THR 36 HG1 THR 36 9.480 10.006 8.916 243 HG21 THR 36 3HG2 THR 36 8.484 11.807 8.929 244 HG22 THR 36 1HG2 THR 36 8.087 12.228 7.264 245 HG23 THR 36 2HG2 THR 36 9.265 13.188 8.159 246 H GLY 37 H GLY 37 11.854 9.652 6.843 247 HA2 GLY 37 1HA GLY 37 13.190 8.683 4.842 248 HA3 GLY 37 2HA GLY 37 13.110 10.345 4.277 249 H GLU 38 H GLU 38 13.453 9.461 7.652 250 HA GLU 38 HA GLU 38 16.002 10.882 7.712 251 HB2 GLU 38 1HB GLU 38 13.944 11.137 9.361 252 HB3 GLU 38 2HB GLU 38 14.721 9.784 10.173 253 HG2 GLU 38 1HG GLU 38 16.614 11.018 10.695 254 HG3 GLU 38 2HG GLU 38 16.280 12.234 9.463 255 H LYS 39 H LYS 39 15.705 8.152 6.603 256 HA LYS 39 HA LYS 39 16.817 6.281 8.426 257 HB2 LYS 39 1HB LYS 39 16.971 4.802 6.594 258 HB3 LYS 39 2HB LYS 39 15.547 5.783 6.273 259 HG2 LYS 39 1HG LYS 39 17.318 7.251 4.957 260 HG3 LYS 39 2HG LYS 39 18.154 5.699 4.868 261 HD2 LYS 39 1HD LYS 39 15.942 4.740 4.043 262 HD3 LYS 39 2HD LYS 39 15.421 6.413 3.833 263 HE2 LYS 39 1HE LYS 39 17.720 6.592 2.544 264 HE3 LYS 39 2HE LYS 39 17.481 4.856 2.353 265 HZ1 LYS 39 3HZ LYS 39 15.859 5.175 0.875 266 HZ2 LYS 39 1HZ LYS 39 16.437 6.760 0.746 267 HZ3 LYS 39 2HZ LYS 39 15.135 6.415 1.769 268 HA PRO 40 HA PRO 40 21.052 7.496 8.406 269 HB2 PRO 40 1HB PRO 40 22.160 5.142 9.184 270 HB3 PRO 40 2HB PRO 40 21.273 6.198 10.290 271 HG2 PRO 40 1HG PRO 40 20.339 3.738 8.863 272 HG3 PRO 40 2HG PRO 40 20.055 4.233 10.542 273 HD2 PRO 40 1HD PRO 40 18.202 4.556 8.594 274 HD3 PRO 40 2HD PRO 40 18.358 5.680 9.960 275 H SER 41 H SER 41 19.675 5.407 6.197 276 HA SER 41 HA SER 41 22.173 4.663 4.894 277 HB2 SER 41 1HB SER 41 20.110 3.132 5.120 278 HB3 SER 41 2HB SER 41 19.410 4.108 3.829 279 HG SER 41 HG SER 41 20.776 3.269 2.431 280 H GLY 42 H GLY 42 22.734 6.931 4.477 281 HA2 GLY 42 1HA GLY 42 22.918 7.866 2.088 282 HA3 GLY 42 2HA GLY 42 21.191 8.130 2.274 283 HA PRO 43 HA PRO 43 23.976 11.521 4.303 284 HB2 PRO 43 1HB PRO 43 24.601 13.104 2.188 285 HB3 PRO 43 2HB PRO 43 25.646 11.793 2.749 286 HG2 PRO 43 1HG PRO 43 23.702 11.825 0.473 287 HG3 PRO 43 2HG PRO 43 25.340 11.150 0.535 288 HD2 PRO 43 1HD PRO 43 23.123 9.615 0.776 289 HD3 PRO 43 2HD PRO 43 24.645 9.231 1.605 290 H SER 44 H SER 44 22.810 13.142 5.134 291 HA SER 44 HA SER 44 20.186 13.683 4.346 292 HB2 SER 44 1HB SER 44 20.260 15.538 5.935 293 HB3 SER 44 2HB SER 44 21.074 14.129 6.615 294 HG SER 44 HG SER 44 23.051 15.076 6.110 295 H SER 45 H SER 45 19.546 16.162 4.034 296 HA SER 45 HA SER 45 19.344 17.850 2.522 297 HB2 SER 45 1HB SER 45 21.457 18.593 3.536 298 HB3 SER 45 2HB SER 45 22.360 17.599 2.394 299 HG SER 45 HG SER 45 21.775 18.927 0.758 300 H GLY 46 H GLY 46 18.869 15.319 1.504 301 HA2 GLY 46 1HA GLY 46 20.297 14.916 -0.956 302 HA3 GLY 46 2HA GLY 46 18.854 14.059 -0.434 Start of MODEL 15 1 H1 GLY 1 H GLY 1 -7.912 -17.108 -11.832 2 HA2 GLY 1 1HA GLY 1 -10.332 -17.265 -10.276 3 HA3 GLY 1 2HA GLY 1 -9.907 -18.784 -11.051 4 H SER 2 H SER 2 -9.487 -19.880 -9.153 5 HA SER 2 HA SER 2 -8.416 -20.445 -7.202 6 HB2 SER 2 1HB SER 2 -6.028 -20.734 -7.487 7 HB3 SER 2 2HB SER 2 -6.828 -21.100 -9.016 8 HG SER 2 HG SER 2 -6.127 -19.195 -9.848 9 H SER 3 H SER 3 -9.460 -17.883 -6.992 10 HA SER 3 HA SER 3 -7.486 -16.031 -6.057 11 HB2 SER 3 1HB SER 3 -9.586 -15.213 -6.989 12 HB3 SER 3 2HB SER 3 -10.497 -16.048 -5.732 13 HG SER 3 HG SER 3 -8.703 -13.875 -5.416 14 H GLY 4 H GLY 4 -7.328 -15.220 -3.870 15 HA2 GLY 4 1HA GLY 4 -8.486 -16.191 -1.592 16 HA3 GLY 4 2HA GLY 4 -7.223 -17.358 -1.957 17 H SER 5 H SER 5 -5.284 -15.611 -2.989 18 HA SER 5 HA SER 5 -3.811 -14.916 -0.812 19 HB2 SER 5 1HB SER 5 -2.637 -13.262 -2.312 20 HB3 SER 5 2HB SER 5 -2.803 -14.882 -2.991 21 HG SER 5 HG SER 5 -3.617 -13.804 -4.614 22 H SER 6 H SER 6 -6.083 -12.809 -2.543 23 HA SER 6 HA SER 6 -5.695 -10.653 -0.658 24 HB2 SER 6 1HB SER 6 -6.112 -10.105 -2.996 25 HB3 SER 6 2HB SER 6 -7.648 -10.970 -2.951 26 HG SER 6 HG SER 6 -6.944 -8.526 -1.754 27 H GLY 7 H GLY 7 -6.663 -10.581 1.252 28 HA2 GLY 7 1HA GLY 7 -9.390 -10.762 1.705 29 HA3 GLY 7 2HA GLY 7 -8.746 -12.371 1.993 30 H SER 8 H SER 8 -6.312 -11.788 3.151 31 HA SER 8 HA SER 8 -6.733 -11.672 5.789 32 HB2 SER 8 1HB SER 8 -4.446 -10.321 4.338 33 HB3 SER 8 2HB SER 8 -4.460 -10.689 6.062 34 HG SER 8 HG SER 8 -4.307 -12.801 5.633 35 H GLY 9 H GLY 9 -6.318 -8.789 3.749 36 HA2 GLY 9 1HA GLY 9 -7.142 -7.107 6.008 37 HA3 GLY 9 2HA GLY 9 -6.399 -6.539 4.520 38 H GLU 10 H GLU 10 -8.805 -5.563 5.825 39 HA GLU 10 HA GLU 10 -10.663 -5.950 3.582 40 HB2 GLU 10 1HB GLU 10 -11.275 -7.199 5.772 41 HB3 GLU 10 2HB GLU 10 -11.680 -5.602 6.386 42 HG2 GLU 10 1HG GLU 10 -13.702 -6.431 5.616 43 HG3 GLU 10 2HG GLU 10 -13.155 -5.381 4.309 44 H LYS 11 H LYS 11 -8.873 -3.875 3.715 45 HA LYS 11 HA LYS 11 -10.666 -1.594 4.170 46 HB2 LYS 11 1HB LYS 11 -7.866 -1.964 5.171 47 HB3 LYS 11 2HB LYS 11 -8.447 -0.349 4.787 48 HG2 LYS 11 1HG LYS 11 -9.913 -0.307 6.532 49 HG3 LYS 11 2HG LYS 11 -10.124 -2.059 6.542 50 HD2 LYS 11 1HD LYS 11 -7.491 -0.839 7.285 51 HD3 LYS 11 2HD LYS 11 -8.800 -0.930 8.465 52 HE2 LYS 11 1HE LYS 11 -7.970 -3.353 6.913 53 HE3 LYS 11 2HE LYS 11 -7.068 -2.853 8.343 54 HZ1 LYS 11 3HZ LYS 11 -8.704 -4.426 9.007 55 HZ2 LYS 11 1HZ LYS 11 -9.939 -3.590 8.206 56 HZ3 LYS 11 2HZ LYS 11 -9.207 -2.913 9.573 57 HA PRO 12 HA PRO 12 -9.550 -0.603 0.018 58 HB2 PRO 12 1HB PRO 12 -10.409 1.972 -0.007 59 HB3 PRO 12 2HB PRO 12 -11.511 0.591 -0.056 60 HG2 PRO 12 1HG PRO 12 -10.714 2.297 2.272 61 HG3 PRO 12 2HG PRO 12 -12.320 1.688 1.829 62 HD2 PRO 12 1HD PRO 12 -10.803 0.532 3.751 63 HD3 PRO 12 2HD PRO 12 -11.915 -0.396 2.726 64 H PHE 13 H PHE 13 -8.848 1.955 2.411 65 HA PHE 13 HA PHE 13 -6.706 3.062 0.912 66 HB2 PHE 13 1HB PHE 13 -7.249 3.339 3.874 67 HB3 PHE 13 2HB PHE 13 -6.258 4.407 2.886 68 HD1 PHE 13 HD1 PHE 13 -7.290 5.936 1.289 69 HD2 PHE 13 HD2 PHE 13 -9.638 3.472 3.845 70 HE1 PHE 13 HE1 PHE 13 -9.264 7.326 0.810 71 HE2 PHE 13 HE2 PHE 13 -11.615 4.857 3.370 72 HZ PHE 13 HZ PHE 13 -11.430 6.786 1.850 73 H GLN 14 H GLN 14 -4.660 2.428 0.743 74 HA GLN 14 HA GLN 14 -3.442 0.855 2.881 75 HB2 GLN 14 1HB GLN 14 -3.633 -0.035 0.002 76 HB3 GLN 14 2HB GLN 14 -2.499 -0.726 1.156 77 HG2 GLN 14 1HG GLN 14 -4.677 -1.088 2.580 78 HG3 GLN 14 2HG GLN 14 -5.452 -0.999 0.999 79 HE21 GLN 14 1HE2 GLN 14 -2.739 -2.579 2.643 80 HE22 GLN 14 2HE2 GLN 14 -2.910 -4.097 1.838 81 H CYS 15 H CYS 15 -1.168 0.929 2.920 82 HA CYS 15 HA CYS 15 -0.051 3.351 1.938 83 HB2 CYS 15 1HB CYS 15 0.555 1.866 4.041 84 HB3 CYS 15 2HB CYS 15 1.685 1.123 2.913 85 H GLU 16 H GLU 16 2.323 3.094 0.951 86 HA GLU 16 HA GLU 16 2.040 1.382 -1.431 87 HB2 GLU 16 1HB GLU 16 1.976 4.027 -1.562 88 HB3 GLU 16 2HB GLU 16 3.723 3.845 -1.496 89 HG2 GLU 16 1HG GLU 16 3.342 2.130 -3.415 90 HG3 GLU 16 2HG GLU 16 1.807 2.974 -3.607 91 H GLU 17 H GLU 17 4.113 2.508 1.122 92 HA GLU 17 HA GLU 17 6.409 1.060 0.043 93 HB2 GLU 17 1HB GLU 17 6.162 2.771 2.524 94 HB3 GLU 17 2HB GLU 17 7.652 2.058 1.922 95 HG2 GLU 17 1HG GLU 17 7.638 3.433 -0.006 96 HG3 GLU 17 2HG GLU 17 5.994 3.981 0.318 97 H CYS 18 H CYS 18 3.917 0.760 2.410 98 HA CYS 18 HA CYS 18 5.068 -1.808 3.255 99 HB2 CYS 18 1HB CYS 18 4.471 -1.431 5.547 100 HB3 CYS 18 2HB CYS 18 5.412 -0.044 5.009 101 H GLY 19 H GLY 19 2.673 -0.415 1.636 102 HA2 GLY 19 1HA GLY 19 0.419 -0.843 1.290 103 HA3 GLY 19 2HA GLY 19 1.007 -2.499 1.302 104 H LYS 20 H LYS 20 0.606 -0.096 3.896 105 HA LYS 20 HA LYS 20 -0.419 -2.045 5.704 106 HB2 LYS 20 1HB LYS 20 0.080 0.885 5.760 107 HB3 LYS 20 2HB LYS 20 -1.076 0.248 6.923 108 HG2 LYS 20 1HG LYS 20 1.546 -1.122 6.670 109 HG3 LYS 20 2HG LYS 20 1.494 0.448 7.476 110 HD2 LYS 20 1HD LYS 20 -0.419 -1.741 8.218 111 HD3 LYS 20 2HD LYS 20 1.207 -1.680 8.903 112 HE2 LYS 20 1HE LYS 20 -0.510 0.761 8.968 113 HE3 LYS 20 2HE LYS 20 -0.801 -0.532 10.130 114 HZ1 LYS 20 3HZ LYS 20 1.475 -0.349 10.877 115 HZ2 LYS 20 1HZ LYS 20 0.713 1.157 10.992 116 HZ3 LYS 20 2HZ LYS 20 1.795 0.853 9.729 117 H ARG 21 H ARG 21 -2.518 -1.071 7.005 118 HA ARG 21 HA ARG 21 -4.622 -0.584 5.016 119 HB2 ARG 21 1HB ARG 21 -4.598 -2.735 7.132 120 HB3 ARG 21 2HB ARG 21 -6.071 -2.194 6.337 121 HG2 ARG 21 1HG ARG 21 -5.537 -3.187 4.360 122 HG3 ARG 21 2HG ARG 21 -3.799 -3.029 4.622 123 HD2 ARG 21 1HD ARG 21 -4.189 -4.735 6.535 124 HD3 ARG 21 2HD ARG 21 -5.698 -5.081 5.691 125 HE ARG 21 HE ARG 21 -3.708 -5.208 3.785 126 HH11 ARG 21 1HH1 ARG 21 -4.491 -6.839 6.760 127 HH12 ARG 21 2HH1 ARG 21 -3.760 -8.335 6.284 128 HH21 ARG 21 1HH2 ARG 21 -2.742 -7.173 3.147 129 HH22 ARG 21 2HH2 ARG 21 -2.764 -8.525 4.229 130 H PHE 22 H PHE 22 -6.261 0.737 5.674 131 HA PHE 22 HA PHE 22 -6.530 1.447 8.477 132 HB2 PHE 22 1HB PHE 22 -6.040 3.633 6.454 133 HB3 PHE 22 2HB PHE 22 -6.141 3.784 8.205 134 HD1 PHE 22 HD2 PHE 22 -4.082 2.437 5.446 135 HD2 PHE 22 HD1 PHE 22 -4.240 3.526 9.558 136 HE1 PHE 22 HE2 PHE 22 -1.640 2.186 5.603 137 HE2 PHE 22 HE1 PHE 22 -1.797 3.279 9.720 138 HZ PHE 22 HZ PHE 22 -0.494 2.607 7.742 139 H THR 23 H THR 23 -8.466 2.630 8.938 140 HA THR 23 HA THR 23 -10.593 2.003 7.064 141 HB THR 23 HB THR 23 -10.758 3.204 9.835 142 HG1 THR 23 HG1 THR 23 -11.679 0.853 10.011 143 HG21 THR 23 3HG2 THR 23 -12.914 1.974 8.115 144 HG22 THR 23 1HG2 THR 23 -12.713 3.700 8.412 145 HG23 THR 23 2HG2 THR 23 -13.115 2.616 9.744 146 H GLN 24 H GLN 24 -9.340 4.878 8.743 147 HA GLN 24 HA GLN 24 -10.953 6.586 7.002 148 HB2 GLN 24 1HB GLN 24 -10.611 6.818 9.615 149 HB3 GLN 24 2HB GLN 24 -9.162 7.684 9.123 150 HG2 GLN 24 1HG GLN 24 -10.894 9.275 9.468 151 HG3 GLN 24 2HG GLN 24 -10.592 9.165 7.734 152 HE21 GLN 24 1HE2 GLN 24 -12.848 8.671 10.280 153 HE22 GLN 24 2HE2 GLN 24 -14.199 8.235 9.295 154 H ASN 25 H ASN 25 -10.123 7.716 5.358 155 HA ASN 25 HA ASN 25 -7.682 7.199 4.216 156 HB2 ASN 25 1HB ASN 25 -9.507 8.341 3.038 157 HB3 ASN 25 2HB ASN 25 -9.263 9.774 4.031 158 HD21 ASN 25 1HD2 ASN 25 -9.148 9.611 1.185 159 HD22 ASN 25 2HD2 ASN 25 -7.550 10.065 0.710 160 H SER 26 H SER 26 -8.499 9.783 6.493 161 HA SER 26 HA SER 26 -6.165 11.247 6.460 162 HB2 SER 26 1HB SER 26 -8.203 11.835 7.761 163 HB3 SER 26 2HB SER 26 -7.788 10.578 8.927 164 HG SER 26 HG SER 26 -5.791 12.407 8.344 165 H HIS 27 H HIS 27 -6.889 8.370 8.418 166 HA HIS 27 HA HIS 27 -4.623 8.164 9.930 167 HB2 HIS 27 1HB HIS 27 -6.724 6.573 9.627 168 HB3 HIS 27 2HB HIS 27 -5.602 5.671 8.613 169 HD1 HIS 27 HD1 HIS 27 -6.284 3.991 10.787 170 HD2 HIS 27 HD2 HIS 27 -3.502 7.022 11.366 171 HE1 HIS 27 HE1 HIS 27 -4.987 3.331 12.838 172 H LEU 28 H LEU 28 -5.025 7.189 6.552 173 HA LEU 28 HA LEU 28 -2.430 6.075 6.269 174 HB2 LEU 28 1HB LEU 28 -4.049 5.382 4.714 175 HB3 LEU 28 2HB LEU 28 -4.502 7.040 4.324 176 HG LEU 28 HG LEU 28 -2.337 7.337 3.183 177 HD11 LEU 28 1HD1 LEU 28 -0.718 5.953 3.885 178 HD12 LEU 28 2HD1 LEU 28 -1.372 4.855 2.670 179 HD13 LEU 28 3HD1 LEU 28 -1.857 4.691 4.357 180 HD21 LEU 28 3HD2 LEU 28 -4.273 6.696 1.882 181 HD22 LEU 28 1HD2 LEU 28 -3.991 4.994 2.249 182 HD23 LEU 28 2HD2 LEU 28 -2.838 5.884 1.254 183 H HIS 29 H HIS 29 -3.714 9.027 4.731 184 HA HIS 29 HA HIS 29 -1.506 10.187 3.769 185 HB2 HIS 29 1HB HIS 29 -3.861 11.374 5.181 186 HB3 HIS 29 2HB HIS 29 -2.532 12.427 4.705 187 HD1 HIS 29 HD1 HIS 29 -4.035 13.634 2.978 188 HD2 HIS 29 HD2 HIS 29 -3.554 9.568 2.271 189 HE1 HIS 29 HE1 HIS 29 -4.886 13.252 0.642 190 H SER 30 H SER 30 -2.417 10.200 7.190 191 HA SER 30 HA SER 30 -0.120 11.726 7.987 192 HB2 SER 30 1HB SER 30 -2.075 11.929 9.352 193 HB3 SER 30 2HB SER 30 -2.197 10.181 9.547 194 HG SER 30 HG SER 30 -1.034 11.786 11.180 195 H HIS 31 H HIS 31 -1.087 8.318 8.218 196 HA HIS 31 HA HIS 31 1.055 7.301 9.625 197 HB2 HIS 31 1HB HIS 31 -0.581 5.720 9.234 198 HB3 HIS 31 2HB HIS 31 -0.767 6.175 7.543 199 HD1 HIS 31 HD1 HIS 31 1.410 4.120 9.816 200 HD2 HIS 31 HD2 HIS 31 0.820 4.776 5.756 201 HE1 HIS 31 HE1 HIS 31 2.740 2.335 8.646 202 H GLN 32 H GLN 32 0.828 7.993 6.165 203 HA GLN 32 HA GLN 32 3.141 6.855 5.227 204 HB2 GLN 32 1HB GLN 32 1.627 9.317 4.473 205 HB3 GLN 32 2HB GLN 32 3.187 9.020 3.718 206 HG2 GLN 32 1HG GLN 32 2.450 7.047 2.702 207 HG3 GLN 32 2HG GLN 32 1.032 6.940 3.744 208 HE21 GLN 32 1HE2 GLN 32 1.349 6.998 0.791 209 HE22 GLN 32 2HE2 GLN 32 0.319 8.277 0.254 210 H ARG 33 H ARG 33 2.807 9.553 7.357 211 HA ARG 33 HA ARG 33 5.291 10.806 6.940 212 HB2 ARG 33 1HB ARG 33 4.834 12.048 8.846 213 HB3 ARG 33 2HB ARG 33 3.225 11.575 8.319 214 HG2 ARG 33 1HG ARG 33 3.289 9.710 9.946 215 HG3 ARG 33 2HG ARG 33 4.843 10.315 10.521 216 HD2 ARG 33 1HD ARG 33 2.916 11.040 11.908 217 HD3 ARG 33 2HD ARG 33 3.844 12.378 11.230 218 HE ARG 33 HE ARG 33 1.119 11.636 10.584 219 HH11 ARG 33 1HH1 ARG 33 3.937 13.480 9.702 220 HH12 ARG 33 2HH1 ARG 33 3.056 14.601 8.717 221 HH21 ARG 33 1HH2 ARG 33 -0.052 13.104 9.290 222 HH22 ARG 33 2HH2 ARG 33 0.787 14.386 8.484 223 H VAL 34 H VAL 34 4.328 8.064 8.918 224 HA VAL 34 HA VAL 34 6.485 7.754 10.586 225 HB VAL 34 HB VAL 34 6.008 5.402 10.677 226 HG11 VAL 34 1HG1 VAL 34 3.293 5.744 10.442 227 HG12 VAL 34 2HG1 VAL 34 4.262 6.142 11.862 228 HG13 VAL 34 3HG1 VAL 34 3.877 7.391 10.677 229 HG21 VAL 34 3HG2 VAL 34 5.461 5.701 7.925 230 HG22 VAL 34 1HG2 VAL 34 5.482 4.215 8.876 231 HG23 VAL 34 2HG2 VAL 34 3.980 5.119 8.685 232 H HIS 35 H HIS 35 6.367 7.359 7.151 233 HA HIS 35 HA HIS 35 8.927 5.970 7.064 234 HB2 HIS 35 1HB HIS 35 7.135 6.901 4.810 235 HB3 HIS 35 2HB HIS 35 8.566 5.890 4.636 236 HD1 HIS 35 HD1 HIS 35 8.321 3.587 6.278 237 HD2 HIS 35 HD2 HIS 35 4.890 5.416 4.816 238 HE1 HIS 35 HE1 HIS 35 6.521 1.836 6.404 239 H THR 36 H THR 36 8.537 8.814 7.996 240 HA THR 36 HA THR 36 9.272 10.845 6.461 241 HB THR 36 HB THR 36 10.963 11.533 8.271 242 HG1 THR 36 HG1 THR 36 9.898 9.168 9.459 243 HG21 THR 36 3HG2 THR 36 8.324 11.853 8.118 244 HG22 THR 36 1HG2 THR 36 9.254 12.395 9.515 245 HG23 THR 36 2HG2 THR 36 8.381 10.863 9.576 246 H GLY 37 H GLY 37 11.599 8.371 7.538 247 HA2 GLY 37 1HA GLY 37 13.956 9.192 6.565 248 HA3 GLY 37 2HA GLY 37 13.423 7.529 6.370 249 H GLU 38 H GLU 38 12.253 6.976 4.408 250 HA GLU 38 HA GLU 38 13.525 7.967 2.101 251 HB2 GLU 38 1HB GLU 38 11.154 6.179 2.553 252 HB3 GLU 38 2HB GLU 38 11.611 6.672 0.928 253 HG2 GLU 38 1HG GLU 38 13.955 5.799 1.586 254 HG3 GLU 38 2HG GLU 38 13.091 4.947 2.864 255 H LYS 39 H LYS 39 13.112 10.279 2.437 256 HA LYS 39 HA LYS 39 10.941 11.163 0.788 257 HB2 LYS 39 1HB LYS 39 10.111 10.860 3.284 258 HB3 LYS 39 2HB LYS 39 10.906 12.414 3.499 259 HG2 LYS 39 1HG LYS 39 8.648 12.891 3.047 260 HG3 LYS 39 2HG LYS 39 9.526 13.251 1.559 261 HD2 LYS 39 1HD LYS 39 8.839 11.136 0.602 262 HD3 LYS 39 2HD LYS 39 8.052 10.676 2.114 263 HE2 LYS 39 1HE LYS 39 6.592 12.706 1.844 264 HE3 LYS 39 2HE LYS 39 7.274 12.893 0.229 265 HZ1 LYS 39 3HZ LYS 39 6.512 10.524 -0.152 266 HZ2 LYS 39 1HZ LYS 39 5.301 11.702 -0.063 267 HZ3 LYS 39 2HZ LYS 39 5.593 10.688 1.259 268 HA PRO 40 HA PRO 40 14.130 14.129 -0.008 269 HB2 PRO 40 1HB PRO 40 12.702 15.717 -1.684 270 HB3 PRO 40 2HB PRO 40 13.349 14.146 -2.169 271 HG2 PRO 40 1HG PRO 40 10.576 14.865 -1.301 272 HG3 PRO 40 2HG PRO 40 11.095 13.815 -2.633 273 HD2 PRO 40 1HD PRO 40 10.248 12.839 -0.253 274 HD3 PRO 40 2HD PRO 40 11.480 12.022 -1.236 275 H SER 41 H SER 41 11.264 14.669 1.693 276 HA SER 41 HA SER 41 11.937 17.482 2.215 277 HB2 SER 41 1HB SER 41 9.405 15.914 2.300 278 HB3 SER 41 2HB SER 41 9.582 17.240 3.450 279 HG SER 41 HG SER 41 10.200 18.511 1.510 280 H GLY 42 H GLY 42 13.085 17.874 3.981 281 HA2 GLY 42 1HA GLY 42 13.000 15.929 6.185 282 HA3 GLY 42 2HA GLY 42 14.290 17.086 5.894 283 HA PRO 43 HA PRO 43 12.522 19.629 9.010 284 HB2 PRO 43 1HB PRO 43 13.618 22.010 8.305 285 HB3 PRO 43 2HB PRO 43 14.547 20.714 9.066 286 HG2 PRO 43 1HG PRO 43 14.369 21.471 6.175 287 HG3 PRO 43 2HG PRO 43 15.795 21.024 7.128 288 HD2 PRO 43 1HD PRO 43 14.551 19.287 5.465 289 HD3 PRO 43 2HD PRO 43 15.355 18.767 6.960 290 H SER 44 H SER 44 12.092 20.327 5.624 291 HA SER 44 HA SER 44 10.633 21.735 4.514 292 HB2 SER 44 1HB SER 44 8.885 20.180 6.429 293 HB3 SER 44 2HB SER 44 8.250 21.133 5.088 294 HG SER 44 HG SER 44 10.273 19.346 4.462 295 H SER 45 H SER 45 11.893 23.295 6.333 296 HA SER 45 HA SER 45 9.725 25.055 7.251 297 HB2 SER 45 1HB SER 45 10.549 23.972 9.247 298 HB3 SER 45 2HB SER 45 12.219 24.315 8.797 299 HG SER 45 HG SER 45 12.001 26.163 9.746 300 H GLY 46 H GLY 46 9.866 26.958 6.277 301 HA2 GLY 46 1HA GLY 46 12.263 28.476 6.176 302 HA3 GLY 46 2HA GLY 46 11.927 27.768 4.603 Start of MODEL 16 1 H1 GLY 1 H GLY 1 -13.541 -33.135 8.585 2 HA2 GLY 1 1HA GLY 1 -15.156 -31.096 9.189 3 HA3 GLY 1 2HA GLY 1 -14.027 -31.031 10.534 4 H SER 2 H SER 2 -13.598 -28.862 9.661 5 HA SER 2 HA SER 2 -11.370 -28.981 7.781 6 HB2 SER 2 1HB SER 2 -12.274 -26.978 6.553 7 HB3 SER 2 2HB SER 2 -13.192 -28.461 6.299 8 HG SER 2 HG SER 2 -14.179 -26.212 7.037 9 H SER 3 H SER 3 -9.717 -27.955 8.668 10 HA SER 3 HA SER 3 -10.247 -25.592 10.342 11 HB2 SER 3 1HB SER 3 -8.527 -27.981 10.936 12 HB3 SER 3 2HB SER 3 -8.130 -26.410 11.632 13 HG SER 3 HG SER 3 -10.693 -26.726 12.020 14 H GLY 4 H GLY 4 -8.820 -23.897 10.157 15 HA2 GLY 4 1HA GLY 4 -6.275 -23.800 9.206 16 HA3 GLY 4 2HA GLY 4 -7.248 -23.841 7.743 17 H SER 5 H SER 5 -5.936 -21.708 7.664 18 HA SER 5 HA SER 5 -6.567 -19.510 9.240 19 HB2 SER 5 1HB SER 5 -4.731 -19.330 7.729 20 HB3 SER 5 2HB SER 5 -5.751 -19.699 6.338 21 HG SER 5 HG SER 5 -6.445 -17.484 7.876 22 H SER 6 H SER 6 -8.092 -17.888 9.131 23 HA SER 6 HA SER 6 -10.128 -17.889 7.088 24 HB2 SER 6 1HB SER 6 -12.013 -18.323 8.536 25 HB3 SER 6 2HB SER 6 -10.886 -19.671 8.677 26 HG SER 6 HG SER 6 -10.640 -19.212 10.708 27 H GLY 7 H GLY 7 -11.420 -16.009 7.107 28 HA2 GLY 7 1HA GLY 7 -12.118 -13.912 7.927 29 HA3 GLY 7 2HA GLY 7 -10.890 -14.018 9.180 30 H SER 8 H SER 8 -11.472 -13.312 5.787 31 HA SER 8 HA SER 8 -8.768 -12.331 5.407 32 HB2 SER 8 1HB SER 8 -11.133 -12.804 3.653 33 HB3 SER 8 2HB SER 8 -9.948 -11.607 3.130 34 HG SER 8 HG SER 8 -8.498 -13.595 3.863 35 H GLY 9 H GLY 9 -8.149 -10.311 5.783 36 HA2 GLY 9 1HA GLY 9 -10.246 -8.246 6.036 37 HA3 GLY 9 2HA GLY 9 -8.753 -8.252 6.962 38 H GLU 10 H GLU 10 -10.230 -6.612 4.648 39 HA GLU 10 HA GLU 10 -7.719 -5.678 3.515 40 HB2 GLU 10 1HB GLU 10 -8.855 -7.514 2.038 41 HB3 GLU 10 2HB GLU 10 -9.960 -6.219 1.602 42 HG2 GLU 10 1HG GLU 10 -7.856 -4.877 1.029 43 HG3 GLU 10 2HG GLU 10 -7.020 -6.428 1.083 44 H LYS 11 H LYS 11 -7.754 -3.540 2.893 45 HA LYS 11 HA LYS 11 -10.311 -2.112 3.168 46 HB2 LYS 11 1HB LYS 11 -7.668 -1.451 4.454 47 HB3 LYS 11 2HB LYS 11 -8.914 -0.233 4.214 48 HG2 LYS 11 1HG LYS 11 -10.471 -1.619 5.540 49 HG3 LYS 11 2HG LYS 11 -9.152 -2.752 5.846 50 HD2 LYS 11 1HD LYS 11 -7.940 -1.153 7.094 51 HD3 LYS 11 2HD LYS 11 -8.960 0.172 6.529 52 HE2 LYS 11 1HE LYS 11 -9.619 -0.292 8.759 53 HE3 LYS 11 2HE LYS 11 -10.878 -0.948 7.714 54 HZ1 LYS 11 3HZ LYS 11 -10.597 -2.846 8.804 55 HZ2 LYS 11 1HZ LYS 11 -9.195 -2.297 9.576 56 HZ3 LYS 11 2HZ LYS 11 -9.095 -3.001 8.042 57 HA PRO 12 HA PRO 12 -9.285 -0.071 -0.580 58 HB2 PRO 12 1HB PRO 12 -10.414 2.367 -0.190 59 HB3 PRO 12 2HB PRO 12 -11.363 0.905 -0.483 60 HG2 PRO 12 1HG PRO 12 -10.743 2.273 2.107 61 HG3 PRO 12 2HG PRO 12 -12.277 1.581 1.546 62 HD2 PRO 12 1HD PRO 12 -10.639 0.288 3.272 63 HD3 PRO 12 2HD PRO 12 -11.650 -0.569 2.090 64 H PHE 13 H PHE 13 -8.621 1.768 2.379 65 HA PHE 13 HA PHE 13 -6.586 3.344 1.023 66 HB2 PHE 13 1HB PHE 13 -7.185 3.438 3.970 67 HB3 PHE 13 2HB PHE 13 -6.531 4.708 2.941 68 HD1 PHE 13 HD1 PHE 13 -8.084 5.636 1.112 69 HD2 PHE 13 HD2 PHE 13 -9.447 3.382 4.455 70 HE1 PHE 13 HE1 PHE 13 -10.346 6.554 0.804 71 HE2 PHE 13 HE2 PHE 13 -11.711 4.295 4.152 72 HZ PHE 13 HZ PHE 13 -12.163 5.883 2.325 73 H GLN 14 H GLN 14 -4.776 2.207 0.632 74 HA GLN 14 HA GLN 14 -3.489 0.897 2.932 75 HB2 GLN 14 1HB GLN 14 -3.649 -0.076 0.080 76 HB3 GLN 14 2HB GLN 14 -2.495 -0.711 1.245 77 HG2 GLN 14 1HG GLN 14 -4.173 -1.663 2.563 78 HG3 GLN 14 2HG GLN 14 -5.438 -0.701 1.801 79 HE21 GLN 14 1HE2 GLN 14 -2.885 -2.954 0.784 80 HE22 GLN 14 2HE2 GLN 14 -3.889 -3.881 -0.272 81 H CYS 15 H CYS 15 -1.261 1.100 3.095 82 HA CYS 15 HA CYS 15 -0.136 3.468 2.054 83 HB2 CYS 15 1HB CYS 15 0.460 2.050 4.189 84 HB3 CYS 15 2HB CYS 15 1.587 1.253 3.096 85 H GLU 16 H GLU 16 2.218 3.275 1.067 86 HA GLU 16 HA GLU 16 2.012 1.496 -1.273 87 HB2 GLU 16 1HB GLU 16 1.869 4.143 -1.451 88 HB3 GLU 16 2HB GLU 16 3.620 4.002 -1.397 89 HG2 GLU 16 1HG GLU 16 2.153 2.263 -3.296 90 HG3 GLU 16 2HG GLU 16 2.271 3.982 -3.669 91 H GLU 17 H GLU 17 3.980 2.654 1.321 92 HA GLU 17 HA GLU 17 6.363 1.331 0.266 93 HB2 GLU 17 1HB GLU 17 5.937 3.070 2.699 94 HB3 GLU 17 2HB GLU 17 7.471 2.315 2.290 95 HG2 GLU 17 1HG GLU 17 7.683 3.605 0.316 96 HG3 GLU 17 2HG GLU 17 6.022 4.185 0.439 97 H CYS 18 H CYS 18 3.838 0.898 2.579 98 HA CYS 18 HA CYS 18 5.078 -1.633 3.416 99 HB2 CYS 18 1HB CYS 18 4.345 -1.315 5.695 100 HB3 CYS 18 2HB CYS 18 5.308 0.078 5.215 101 H GLY 19 H GLY 19 2.532 -0.130 1.953 102 HA2 GLY 19 1HA GLY 19 0.318 -0.683 1.566 103 HA3 GLY 19 2HA GLY 19 1.010 -2.286 1.372 104 H LYS 20 H LYS 20 0.169 -0.109 4.071 105 HA LYS 20 HA LYS 20 -0.691 -2.407 5.639 106 HB2 LYS 20 1HB LYS 20 0.040 0.403 6.202 107 HB3 LYS 20 2HB LYS 20 -1.213 -0.279 7.230 108 HG2 LYS 20 1HG LYS 20 0.531 -2.268 7.394 109 HG3 LYS 20 2HG LYS 20 1.662 -0.964 7.027 110 HD2 LYS 20 1HD LYS 20 1.586 -0.941 9.347 111 HD3 LYS 20 2HD LYS 20 0.426 0.315 8.907 112 HE2 LYS 20 1HE LYS 20 -1.390 -1.366 9.130 113 HE3 LYS 20 2HE LYS 20 -0.194 -2.528 9.702 114 HZ1 LYS 20 3HZ LYS 20 -1.234 -1.567 11.588 115 HZ2 LYS 20 1HZ LYS 20 -1.003 0.007 11.012 116 HZ3 LYS 20 2HZ LYS 20 0.325 -0.916 11.507 117 H ARG 21 H ARG 21 -2.707 -1.566 7.156 118 HA ARG 21 HA ARG 21 -4.846 -0.898 5.241 119 HB2 ARG 21 1HB ARG 21 -4.958 -2.743 7.633 120 HB3 ARG 21 2HB ARG 21 -6.345 -2.287 6.653 121 HG2 ARG 21 1HG ARG 21 -5.681 -3.567 4.868 122 HG3 ARG 21 2HG ARG 21 -3.978 -3.514 5.328 123 HD2 ARG 21 1HD ARG 21 -6.048 -4.943 6.974 124 HD3 ARG 21 2HD ARG 21 -5.198 -5.727 5.643 125 HE ARG 21 HE ARG 21 -3.170 -4.766 7.109 126 HH11 ARG 21 1HH1 ARG 21 -6.006 -6.591 7.976 127 HH12 ARG 21 2HH1 ARG 21 -5.244 -7.387 9.313 128 HH21 ARG 21 1HH2 ARG 21 -2.157 -5.808 8.867 129 HH22 ARG 21 2HH2 ARG 21 -3.055 -6.941 9.820 130 H PHE 22 H PHE 22 -6.278 0.664 5.784 131 HA PHE 22 HA PHE 22 -6.342 1.674 8.521 132 HB2 PHE 22 1HB PHE 22 -5.855 3.519 6.176 133 HB3 PHE 22 2HB PHE 22 -5.934 3.964 7.877 134 HD1 PHE 22 HD2 PHE 22 -3.951 2.113 5.369 135 HD2 PHE 22 HD1 PHE 22 -4.037 3.839 9.259 136 HE1 PHE 22 HE2 PHE 22 -1.519 1.794 5.561 137 HE2 PHE 22 HE1 PHE 22 -1.605 3.523 9.457 138 HZ PHE 22 HZ PHE 22 -0.343 2.498 7.607 139 H THR 23 H THR 23 -8.370 2.029 9.122 140 HA THR 23 HA THR 23 -10.577 1.590 7.482 141 HB THR 23 HB THR 23 -10.607 3.276 9.988 142 HG1 THR 23 HG1 THR 23 -11.079 0.502 9.995 143 HG21 THR 23 3HG2 THR 23 -12.793 1.415 9.532 144 HG22 THR 23 1HG2 THR 23 -12.640 2.599 8.235 145 HG23 THR 23 2HG2 THR 23 -12.838 3.139 9.902 146 H GLN 24 H GLN 24 -9.261 4.687 8.655 147 HA GLN 24 HA GLN 24 -10.926 6.086 6.687 148 HB2 GLN 24 1HB GLN 24 -9.438 7.050 9.128 149 HB3 GLN 24 2HB GLN 24 -10.185 8.141 7.970 150 HG2 GLN 24 1HG GLN 24 -11.857 5.985 9.135 151 HG3 GLN 24 2HG GLN 24 -11.429 7.357 10.157 152 HE21 GLN 24 1HE2 GLN 24 -13.011 6.393 7.183 153 HE22 GLN 24 2HE2 GLN 24 -14.008 7.796 7.035 154 H ASN 25 H ASN 25 -9.983 7.792 5.403 155 HA ASN 25 HA ASN 25 -7.511 7.000 4.219 156 HB2 ASN 25 1HB ASN 25 -9.399 8.018 2.948 157 HB3 ASN 25 2HB ASN 25 -9.082 9.546 3.765 158 HD21 ASN 25 1HD2 ASN 25 -8.548 10.681 1.954 159 HD22 ASN 25 2HD2 ASN 25 -7.122 10.378 1.026 160 H SER 26 H SER 26 -8.527 9.741 6.224 161 HA SER 26 HA SER 26 -6.243 11.273 6.191 162 HB2 SER 26 1HB SER 26 -8.226 12.048 7.329 163 HB3 SER 26 2HB SER 26 -8.129 10.729 8.494 164 HG SER 26 HG SER 26 -6.043 11.663 9.096 165 H HIS 27 H HIS 27 -6.962 8.515 8.312 166 HA HIS 27 HA HIS 27 -4.704 8.549 9.902 167 HB2 HIS 27 1HB HIS 27 -6.565 6.420 8.973 168 HB3 HIS 27 2HB HIS 27 -5.057 5.908 9.725 169 HD1 HIS 27 HD1 HIS 27 -5.886 5.115 11.948 170 HD2 HIS 27 HD2 HIS 27 -7.288 8.907 10.992 171 HE1 HIS 27 HE1 HIS 27 -7.041 5.948 14.022 172 H LEU 28 H LEU 28 -5.100 7.288 6.637 173 HA LEU 28 HA LEU 28 -2.559 6.030 6.484 174 HB2 LEU 28 1HB LEU 28 -4.182 5.294 4.957 175 HB3 LEU 28 2HB LEU 28 -4.561 6.936 4.442 176 HG LEU 28 HG LEU 28 -2.304 7.035 3.370 177 HD11 LEU 28 1HD1 LEU 28 -0.821 5.364 3.476 178 HD12 LEU 28 2HD1 LEU 28 -2.059 4.123 3.285 179 HD13 LEU 28 3HD1 LEU 28 -1.753 4.825 4.873 180 HD21 LEU 28 3HD2 LEU 28 -3.144 6.237 1.424 181 HD22 LEU 28 1HD2 LEU 28 -4.625 6.149 2.378 182 HD23 LEU 28 2HD2 LEU 28 -3.644 4.703 2.138 183 H HIS 29 H HIS 29 -3.731 9.014 4.913 184 HA HIS 29 HA HIS 29 -1.451 9.976 3.823 185 HB2 HIS 29 1HB HIS 29 -3.691 11.410 5.222 186 HB3 HIS 29 2HB HIS 29 -2.343 12.308 4.530 187 HD1 HIS 29 HD1 HIS 29 -2.458 12.800 2.084 188 HD2 HIS 29 HD2 HIS 29 -5.172 9.873 3.237 189 HE1 HIS 29 HE1 HIS 29 -3.879 12.363 0.055 190 H SER 30 H SER 30 -2.414 10.428 7.216 191 HA SER 30 HA SER 30 -0.040 11.822 7.938 192 HB2 SER 30 1HB SER 30 -2.137 12.050 9.211 193 HB3 SER 30 2HB SER 30 -2.023 10.360 9.700 194 HG SER 30 HG SER 30 -1.172 11.614 11.334 195 H HIS 31 H HIS 31 -1.074 8.453 8.145 196 HA HIS 31 HA HIS 31 1.041 7.455 9.675 197 HB2 HIS 31 1HB HIS 31 -0.611 5.881 9.443 198 HB3 HIS 31 2HB HIS 31 -0.915 6.291 7.757 199 HD1 HIS 31 HD1 HIS 31 1.094 4.048 9.927 200 HD2 HIS 31 HD2 HIS 31 0.774 4.986 5.893 201 HE1 HIS 31 HE1 HIS 31 2.352 2.239 8.715 202 H GLN 32 H GLN 32 0.851 8.303 6.299 203 HA GLN 32 HA GLN 32 3.045 6.904 5.298 204 HB2 GLN 32 1HB GLN 32 1.963 9.613 4.511 205 HB3 GLN 32 2HB GLN 32 3.154 8.715 3.580 206 HG2 GLN 32 1HG GLN 32 1.533 6.887 3.308 207 HG3 GLN 32 2HG GLN 32 0.339 7.840 4.188 208 HE21 GLN 32 1HE2 GLN 32 -0.745 7.320 2.044 209 HE22 GLN 32 2HE2 GLN 32 -0.569 8.501 0.796 210 H ARG 33 H ARG 33 2.924 9.520 7.497 211 HA ARG 33 HA ARG 33 5.437 10.706 6.979 212 HB2 ARG 33 1HB ARG 33 3.805 10.586 9.520 213 HB3 ARG 33 2HB ARG 33 5.227 11.597 9.300 214 HG2 ARG 33 1HG ARG 33 4.069 12.735 7.429 215 HG3 ARG 33 2HG ARG 33 2.628 11.785 7.794 216 HD2 ARG 33 1HD ARG 33 2.159 13.665 8.999 217 HD3 ARG 33 2HD ARG 33 3.043 12.748 10.219 218 HE ARG 33 HE ARG 33 4.784 14.254 10.064 219 HH11 ARG 33 1HH1 ARG 33 2.463 14.836 7.535 220 HH12 ARG 33 2HH1 ARG 33 3.152 16.358 7.074 221 HH21 ARG 33 1HH2 ARG 33 5.699 16.256 9.467 222 HH22 ARG 33 2HH2 ARG 33 4.993 17.164 8.174 223 H VAL 34 H VAL 34 4.524 7.762 8.491 224 HA VAL 34 HA VAL 34 6.730 7.398 10.217 225 HB VAL 34 HB VAL 34 6.141 5.045 10.247 226 HG11 VAL 34 1HG1 VAL 34 4.176 7.175 10.597 227 HG12 VAL 34 2HG1 VAL 34 3.458 5.577 10.390 228 HG13 VAL 34 3HG1 VAL 34 4.627 5.859 11.680 229 HG21 VAL 34 3HG2 VAL 34 3.928 4.709 8.670 230 HG22 VAL 34 1HG2 VAL 34 4.974 5.697 7.649 231 HG23 VAL 34 2HG2 VAL 34 5.555 4.154 8.276 232 H HIS 35 H HIS 35 6.620 7.587 6.888 233 HA HIS 35 HA HIS 35 9.091 6.004 6.617 234 HB2 HIS 35 1HB HIS 35 7.211 6.704 4.363 235 HB3 HIS 35 2HB HIS 35 8.524 5.530 4.349 236 HD1 HIS 35 HD1 HIS 35 8.103 3.414 6.044 237 HD2 HIS 35 HD2 HIS 35 4.781 5.624 4.885 238 HE1 HIS 35 HE1 HIS 35 6.119 1.942 6.513 239 H THR 36 H THR 36 8.178 9.028 7.069 240 HA THR 36 HA THR 36 8.921 10.755 5.178 241 HB THR 36 HB THR 36 10.234 12.022 7.055 242 HG1 THR 36 HG1 THR 36 8.919 9.974 8.544 243 HG21 THR 36 3HG2 THR 36 7.961 12.570 6.297 244 HG22 THR 36 1HG2 THR 36 8.128 12.759 8.042 245 HG23 THR 36 2HG2 THR 36 7.309 11.344 7.382 246 H GLY 37 H GLY 37 10.380 10.107 3.640 247 HA2 GLY 37 1HA GLY 37 12.637 10.511 2.918 248 HA3 GLY 37 2HA GLY 37 13.188 10.050 4.522 249 H GLU 38 H GLU 38 12.762 9.032 1.354 250 HA GLU 38 HA GLU 38 12.678 6.194 2.045 251 HB2 GLU 38 1HB GLU 38 12.420 5.810 -0.357 252 HB3 GLU 38 2HB GLU 38 11.225 6.958 0.229 253 HG2 GLU 38 1HG GLU 38 12.163 8.721 -0.888 254 HG3 GLU 38 2HG GLU 38 13.770 7.997 -0.905 255 H LYS 39 H LYS 39 14.214 4.718 0.986 256 HA LYS 39 HA LYS 39 16.845 5.954 0.525 257 HB2 LYS 39 1HB LYS 39 17.871 4.025 1.716 258 HB3 LYS 39 2HB LYS 39 16.898 5.053 2.759 259 HG2 LYS 39 1HG LYS 39 15.670 2.637 1.513 260 HG3 LYS 39 2HG LYS 39 16.714 2.466 2.927 261 HD2 LYS 39 1HD LYS 39 15.253 3.574 4.308 262 HD3 LYS 39 2HD LYS 39 14.550 4.514 2.990 263 HE2 LYS 39 1HE LYS 39 13.554 2.347 2.151 264 HE3 LYS 39 2HE LYS 39 14.054 1.625 3.680 265 HZ1 LYS 39 3HZ LYS 39 11.746 3.102 3.151 266 HZ2 LYS 39 1HZ LYS 39 12.689 4.016 4.217 267 HZ3 LYS 39 2HZ LYS 39 12.242 2.437 4.625 268 HA PRO 40 HA PRO 40 16.744 3.561 -3.188 269 HB2 PRO 40 1HB PRO 40 19.363 3.815 -3.856 270 HB3 PRO 40 2HB PRO 40 18.192 5.126 -4.044 271 HG2 PRO 40 1HG PRO 40 20.187 4.667 -1.859 272 HG3 PRO 40 2HG PRO 40 19.762 6.176 -2.688 273 HD2 PRO 40 1HD PRO 40 18.796 5.536 -0.241 274 HD3 PRO 40 2HD PRO 40 17.866 6.488 -1.415 275 H SER 41 H SER 41 19.603 3.031 -1.113 276 HA SER 41 HA SER 41 19.152 0.139 -1.357 277 HB2 SER 41 1HB SER 41 21.811 1.547 -1.692 278 HB3 SER 41 2HB SER 41 21.609 -0.201 -1.564 279 HG SER 41 HG SER 41 20.122 0.102 -3.436 280 H GLY 42 H GLY 42 18.402 1.818 0.783 281 HA2 GLY 42 1HA GLY 42 18.679 2.135 3.054 282 HA3 GLY 42 2HA GLY 42 19.127 0.437 3.006 283 HA PRO 43 HA PRO 43 22.727 2.682 4.781 284 HB2 PRO 43 1HB PRO 43 23.320 0.741 6.584 285 HB3 PRO 43 2HB PRO 43 22.126 2.007 6.893 286 HG2 PRO 43 1HG PRO 43 21.703 -0.822 6.011 287 HG3 PRO 43 2HG PRO 43 20.809 0.118 7.220 288 HD2 PRO 43 1HD PRO 43 19.886 -0.271 4.704 289 HD3 PRO 43 2HD PRO 43 19.551 1.208 5.625 290 H SER 44 H SER 44 23.928 2.395 2.869 291 HA SER 44 HA SER 44 25.641 0.017 2.899 292 HB2 SER 44 1HB SER 44 25.401 -0.402 0.576 293 HB3 SER 44 2HB SER 44 23.758 -0.187 1.180 294 HG SER 44 HG SER 44 23.797 1.108 -0.544 295 H SER 45 H SER 45 27.424 0.401 1.085 296 HA SER 45 HA SER 45 28.463 3.118 1.547 297 HB2 SER 45 1HB SER 45 29.798 1.332 2.604 298 HB3 SER 45 2HB SER 45 30.013 0.567 1.030 299 HG SER 45 HG SER 45 31.739 1.790 1.013 300 H GLY 46 H GLY 46 28.796 0.447 -0.803 301 HA2 GLY 46 1HA GLY 46 29.645 2.162 -2.910 302 HA3 GLY 46 2HA GLY 46 29.138 0.488 -3.078 Start of MODEL 17 1 H1 GLY 1 H GLY 1 -15.129 -23.421 -9.406 2 HA2 GLY 1 1HA GLY 1 -16.207 -21.507 -8.740 3 HA3 GLY 1 2HA GLY 1 -17.276 -22.559 -7.823 4 H SER 2 H SER 2 -14.728 -20.294 -7.682 5 HA SER 2 HA SER 2 -13.776 -20.922 -5.066 6 HB2 SER 2 1HB SER 2 -13.539 -18.444 -6.780 7 HB3 SER 2 2HB SER 2 -12.781 -18.597 -5.195 8 HG SER 2 HG SER 2 -11.822 -19.410 -7.490 9 H SER 3 H SER 3 -15.480 -21.057 -3.642 10 HA SER 3 HA SER 3 -17.098 -18.630 -3.262 11 HB2 SER 3 1HB SER 3 -17.594 -21.503 -2.461 12 HB3 SER 3 2HB SER 3 -18.601 -20.158 -1.925 13 HG SER 3 HG SER 3 -18.093 -20.465 -4.663 14 H GLY 4 H GLY 4 -15.462 -17.522 -2.089 15 HA2 GLY 4 1HA GLY 4 -15.554 -18.058 0.737 16 HA3 GLY 4 2HA GLY 4 -13.968 -18.347 0.036 17 H SER 5 H SER 5 -16.271 -15.977 1.029 18 HA SER 5 HA SER 5 -14.880 -13.733 -0.111 19 HB2 SER 5 1HB SER 5 -16.458 -12.388 1.289 20 HB3 SER 5 2HB SER 5 -17.266 -13.547 0.234 21 HG SER 5 HG SER 5 -17.553 -13.319 2.816 22 H SER 6 H SER 6 -13.973 -11.985 1.202 23 HA SER 6 HA SER 6 -12.616 -13.032 3.600 24 HB2 SER 6 1HB SER 6 -11.638 -11.388 1.311 25 HB3 SER 6 2HB SER 6 -10.951 -11.074 2.905 26 HG SER 6 HG SER 6 -10.651 -13.260 1.243 27 H GLY 7 H GLY 7 -13.506 -12.189 5.367 28 HA2 GLY 7 1HA GLY 7 -14.810 -9.604 5.302 29 HA3 GLY 7 2HA GLY 7 -14.729 -10.700 6.673 30 H SER 8 H SER 8 -12.196 -11.016 7.279 31 HA SER 8 HA SER 8 -11.445 -8.491 8.369 32 HB2 SER 8 1HB SER 8 -11.071 -10.754 9.451 33 HB3 SER 8 2HB SER 8 -9.752 -10.994 8.305 34 HG SER 8 HG SER 8 -9.982 -8.999 10.302 35 H GLY 9 H GLY 9 -10.348 -6.940 7.379 36 HA2 GLY 9 1HA GLY 9 -8.384 -6.126 6.307 37 HA3 GLY 9 2HA GLY 9 -8.209 -7.683 5.511 38 H GLU 10 H GLU 10 -7.961 -6.650 3.491 39 HA GLU 10 HA GLU 10 -8.725 -6.017 1.440 40 HB2 GLU 10 1HB GLU 10 -10.715 -7.539 2.302 41 HB3 GLU 10 2HB GLU 10 -11.569 -6.003 2.344 42 HG2 GLU 10 1HG GLU 10 -10.081 -6.774 -0.117 43 HG3 GLU 10 2HG GLU 10 -11.644 -7.515 0.221 44 H LYS 11 H LYS 11 -8.178 -4.124 3.612 45 HA LYS 11 HA LYS 11 -10.029 -1.979 3.520 46 HB2 LYS 11 1HB LYS 11 -7.995 -2.541 5.150 47 HB3 LYS 11 2HB LYS 11 -7.148 -1.449 4.062 48 HG2 LYS 11 1HG LYS 11 -7.941 -0.161 5.886 49 HG3 LYS 11 2HG LYS 11 -8.947 0.236 4.491 50 HD2 LYS 11 1HD LYS 11 -10.539 -0.037 6.135 51 HD3 LYS 11 2HD LYS 11 -10.488 -1.655 5.432 52 HE2 LYS 11 1HE LYS 11 -8.665 -2.073 7.255 53 HE3 LYS 11 2HE LYS 11 -9.405 -0.679 8.040 54 HZ1 LYS 11 3HZ LYS 11 -10.240 -3.218 8.322 55 HZ2 LYS 11 1HZ LYS 11 -11.287 -2.660 7.116 56 HZ3 LYS 11 2HZ LYS 11 -11.203 -1.857 8.602 57 HA PRO 12 HA PRO 12 -9.026 -0.423 -0.511 58 HB2 PRO 12 1HB PRO 12 -10.469 1.870 -0.330 59 HB3 PRO 12 2HB PRO 12 -11.209 0.288 -0.603 60 HG2 PRO 12 1HG PRO 12 -10.946 1.843 1.942 61 HG3 PRO 12 2HG PRO 12 -12.340 0.938 1.322 62 HD2 PRO 12 1HD PRO 12 -10.683 -0.057 3.219 63 HD3 PRO 12 2HD PRO 12 -11.495 -1.089 2.024 64 H PHE 13 H PHE 13 -8.510 1.298 2.485 65 HA PHE 13 HA PHE 13 -6.716 3.196 1.155 66 HB2 PHE 13 1HB PHE 13 -7.683 3.160 4.022 67 HB3 PHE 13 2HB PHE 13 -6.750 4.442 3.257 68 HD1 PHE 13 HD1 PHE 13 -7.784 5.821 1.475 69 HD2 PHE 13 HD2 PHE 13 -10.028 3.017 3.759 70 HE1 PHE 13 HE1 PHE 13 -9.870 6.922 0.772 71 HE2 PHE 13 HE2 PHE 13 -12.116 4.113 3.059 72 HZ PHE 13 HZ PHE 13 -12.039 6.067 1.563 73 H GLN 14 H GLN 14 -5.006 1.747 0.741 74 HA GLN 14 HA GLN 14 -3.568 0.821 3.139 75 HB2 GLN 14 1HB GLN 14 -3.133 -0.257 0.364 76 HB3 GLN 14 2HB GLN 14 -2.684 -0.983 1.902 77 HG2 GLN 14 1HG GLN 14 -5.143 -1.192 2.393 78 HG3 GLN 14 2HG GLN 14 -5.431 -0.730 0.716 79 HE21 GLN 14 1HE2 GLN 14 -3.118 -2.880 2.339 80 HE22 GLN 14 2HE2 GLN 14 -3.462 -4.265 1.365 81 H CYS 15 H CYS 15 -1.280 1.026 3.178 82 HA CYS 15 HA CYS 15 -0.327 3.494 2.186 83 HB2 CYS 15 1HB CYS 15 0.436 1.993 4.229 84 HB3 CYS 15 2HB CYS 15 1.577 1.360 3.047 85 H GLU 16 H GLU 16 2.033 3.398 1.127 86 HA GLU 16 HA GLU 16 1.749 1.774 -1.315 87 HB2 GLU 16 1HB GLU 16 1.655 4.429 -1.296 88 HB3 GLU 16 2HB GLU 16 3.404 4.252 -1.303 89 HG2 GLU 16 1HG GLU 16 3.397 3.157 -3.375 90 HG3 GLU 16 2HG GLU 16 1.662 2.852 -3.300 91 H GLU 17 H GLU 17 3.753 2.602 1.347 92 HA GLU 17 HA GLU 17 6.069 1.271 0.125 93 HB2 GLU 17 1HB GLU 17 5.882 2.971 2.618 94 HB3 GLU 17 2HB GLU 17 7.355 2.221 2.018 95 HG2 GLU 17 1HG GLU 17 5.726 4.238 0.492 96 HG3 GLU 17 2HG GLU 17 7.150 4.621 1.458 97 H CYS 18 H CYS 18 3.610 0.906 2.497 98 HA CYS 18 HA CYS 18 4.827 -1.635 3.342 99 HB2 CYS 18 1HB CYS 18 4.115 -1.296 5.617 100 HB3 CYS 18 2HB CYS 18 5.056 0.107 5.122 101 H GLY 19 H GLY 19 2.287 -0.123 1.871 102 HA2 GLY 19 1HA GLY 19 0.131 -0.726 1.348 103 HA3 GLY 19 2HA GLY 19 0.755 -2.366 1.433 104 H LYS 20 H LYS 20 0.736 -0.276 4.222 105 HA LYS 20 HA LYS 20 -0.491 -2.080 5.918 106 HB2 LYS 20 1HB LYS 20 0.006 0.846 5.976 107 HB3 LYS 20 2HB LYS 20 -1.175 0.222 7.121 108 HG2 LYS 20 1HG LYS 20 1.437 -1.171 6.927 109 HG3 LYS 20 2HG LYS 20 1.392 0.409 7.712 110 HD2 LYS 20 1HD LYS 20 -0.041 -0.333 9.393 111 HD3 LYS 20 2HD LYS 20 -0.574 -1.729 8.454 112 HE2 LYS 20 1HE LYS 20 1.985 -2.369 8.633 113 HE3 LYS 20 2HE LYS 20 1.900 -1.341 10.062 114 HZ1 LYS 20 3HZ LYS 20 1.239 -3.969 9.968 115 HZ2 LYS 20 1HZ LYS 20 -0.271 -3.210 9.883 116 HZ3 LYS 20 2HZ LYS 20 0.768 -2.884 11.177 117 H ARG 21 H ARG 21 -2.605 -1.154 7.206 118 HA ARG 21 HA ARG 21 -4.704 -0.762 5.180 119 HB2 ARG 21 1HB ARG 21 -4.715 -2.686 7.509 120 HB3 ARG 21 2HB ARG 21 -6.156 -2.255 6.598 121 HG2 ARG 21 1HG ARG 21 -5.533 -3.456 4.769 122 HG3 ARG 21 2HG ARG 21 -3.809 -3.247 5.082 123 HD2 ARG 21 1HD ARG 21 -5.476 -4.870 6.956 124 HD3 ARG 21 2HD ARG 21 -4.933 -5.575 5.433 125 HE ARG 21 HE ARG 21 -2.833 -4.345 6.970 126 HH11 ARG 21 1HH1 ARG 21 -4.665 -7.253 6.418 127 HH12 ARG 21 2HH1 ARG 21 -3.437 -8.302 7.047 128 HH21 ARG 21 1HH2 ARG 21 -1.209 -5.714 7.800 129 HH22 ARG 21 2HH2 ARG 21 -1.472 -7.425 7.834 130 H PHE 22 H PHE 22 -6.265 0.687 5.672 131 HA PHE 22 HA PHE 22 -6.547 1.641 8.411 132 HB2 PHE 22 1HB PHE 22 -5.961 3.519 6.113 133 HB3 PHE 22 2HB PHE 22 -6.301 3.988 7.775 134 HD1 PHE 22 HD1 PHE 22 -4.669 3.454 9.563 135 HD2 PHE 22 HD2 PHE 22 -3.802 2.830 5.443 136 HE1 PHE 22 HE1 PHE 22 -2.269 3.328 10.090 137 HE2 PHE 22 HE2 PHE 22 -1.401 2.703 5.964 138 HZ PHE 22 HZ PHE 22 -0.632 2.951 8.290 139 H THR 23 H THR 23 -8.572 2.368 8.895 140 HA THR 23 HA THR 23 -10.651 1.764 6.997 141 HB THR 23 HB THR 23 -12.170 2.564 8.879 142 HG1 THR 23 HG1 THR 23 -10.049 3.634 9.812 143 HG21 THR 23 3HG2 THR 23 -10.367 0.443 9.942 144 HG22 THR 23 1HG2 THR 23 -11.183 0.160 8.405 145 HG23 THR 23 2HG2 THR 23 -12.127 0.488 9.859 146 H GLN 24 H GLN 24 -8.823 4.500 7.745 147 HA GLN 24 HA GLN 24 -10.621 6.169 6.165 148 HB2 GLN 24 1HB GLN 24 -9.872 6.635 9.004 149 HB3 GLN 24 2HB GLN 24 -9.906 8.034 7.940 150 HG2 GLN 24 1HG GLN 24 -12.043 8.080 8.697 151 HG3 GLN 24 2HG GLN 24 -12.257 7.052 7.281 152 HE21 GLN 24 1HE2 GLN 24 -13.623 5.485 7.707 153 HE22 GLN 24 2HE2 GLN 24 -13.704 4.567 9.168 154 H ASN 25 H ASN 25 -9.533 7.251 4.659 155 HA ASN 25 HA ASN 25 -6.913 6.959 4.037 156 HB2 ASN 25 1HB ASN 25 -7.154 8.690 2.502 157 HB3 ASN 25 2HB ASN 25 -8.827 8.219 2.788 158 HD21 ASN 25 1HD2 ASN 25 -9.897 9.442 4.615 159 HD22 ASN 25 2HD2 ASN 25 -9.602 11.144 4.676 160 H SER 26 H SER 26 -8.224 9.703 5.898 161 HA SER 26 HA SER 26 -6.087 11.218 6.422 162 HB2 SER 26 1HB SER 26 -8.454 11.289 7.479 163 HB3 SER 26 2HB SER 26 -7.743 10.316 8.767 164 HG SER 26 HG SER 26 -6.125 12.374 8.216 165 H HIS 27 H HIS 27 -6.842 8.366 8.431 166 HA HIS 27 HA HIS 27 -4.595 8.335 10.010 167 HB2 HIS 27 1HB HIS 27 -6.457 6.236 9.019 168 HB3 HIS 27 2HB HIS 27 -4.955 5.697 9.764 169 HD1 HIS 27 HD1 HIS 27 -8.228 5.984 10.720 170 HD2 HIS 27 HD2 HIS 27 -4.735 7.535 12.347 171 HE1 HIS 27 HE1 HIS 27 -8.770 6.481 13.125 172 H LEU 28 H LEU 28 -4.970 7.073 6.734 173 HA LEU 28 HA LEU 28 -2.384 5.887 6.605 174 HB2 LEU 28 1HB LEU 28 -3.898 4.999 5.092 175 HB3 LEU 28 2HB LEU 28 -4.499 6.584 4.612 176 HG LEU 28 HG LEU 28 -2.349 6.972 3.419 177 HD11 LEU 28 1HD1 LEU 28 -0.694 5.402 3.247 178 HD12 LEU 28 2HD1 LEU 28 -1.780 4.055 3.582 179 HD13 LEU 28 3HD1 LEU 28 -1.243 5.101 4.895 180 HD21 LEU 28 3HD2 LEU 28 -2.830 5.243 1.612 181 HD22 LEU 28 1HD2 LEU 28 -4.153 6.316 2.068 182 HD23 LEU 28 2HD2 LEU 28 -4.114 4.659 2.670 183 H HIS 29 H HIS 29 -3.733 8.911 5.298 184 HA HIS 29 HA HIS 29 -1.506 9.906 4.023 185 HB2 HIS 29 1HB HIS 29 -3.840 11.174 5.386 186 HB3 HIS 29 2HB HIS 29 -2.502 12.206 4.889 187 HD1 HIS 29 HD1 HIS 29 -4.063 13.348 3.141 188 HD2 HIS 29 HD2 HIS 29 -3.433 9.291 2.507 189 HE1 HIS 29 HE1 HIS 29 -4.874 12.899 0.804 190 H SER 30 H SER 30 -2.411 10.373 7.434 191 HA SER 30 HA SER 30 -0.064 11.839 8.089 192 HB2 SER 30 1HB SER 30 -0.771 11.368 10.464 193 HB3 SER 30 2HB SER 30 -2.010 12.129 9.466 194 HG SER 30 HG SER 30 -3.081 10.492 10.374 195 H HIS 31 H HIS 31 -0.950 8.440 8.217 196 HA HIS 31 HA HIS 31 1.236 7.531 9.747 197 HB2 HIS 31 1HB HIS 31 -0.427 5.939 9.592 198 HB3 HIS 31 2HB HIS 31 -0.723 6.259 7.886 199 HD1 HIS 31 HD1 HIS 31 1.566 4.352 10.172 200 HD2 HIS 31 HD2 HIS 31 0.764 4.727 6.112 201 HE1 HIS 31 HE1 HIS 31 2.816 2.473 9.063 202 H GLN 32 H GLN 32 0.876 8.297 6.361 203 HA GLN 32 HA GLN 32 3.003 6.953 5.230 204 HB2 GLN 32 1HB GLN 32 1.680 9.570 4.641 205 HB3 GLN 32 2HB GLN 32 3.141 9.135 3.765 206 HG2 GLN 32 1HG GLN 32 0.852 7.223 3.918 207 HG3 GLN 32 2HG GLN 32 0.829 8.558 2.767 208 HE21 GLN 32 1HE2 GLN 32 0.697 6.381 1.495 209 HE22 GLN 32 2HE2 GLN 32 2.207 5.827 0.865 210 H ARG 33 H ARG 33 3.018 9.987 7.039 211 HA ARG 33 HA ARG 33 5.619 10.815 6.595 212 HB2 ARG 33 1HB ARG 33 3.855 11.056 9.027 213 HB3 ARG 33 2HB ARG 33 5.443 11.806 8.941 214 HG2 ARG 33 1HG ARG 33 4.789 13.290 7.274 215 HG3 ARG 33 2HG ARG 33 3.384 12.319 6.832 216 HD2 ARG 33 1HD ARG 33 2.492 12.823 9.155 217 HD3 ARG 33 2HD ARG 33 3.774 14.027 9.275 218 HE ARG 33 HE ARG 33 2.586 14.722 6.981 219 HH11 ARG 33 1HH1 ARG 33 1.286 13.963 10.120 220 HH12 ARG 33 2HH1 ARG 33 -0.087 15.005 9.948 221 HH21 ARG 33 1HH2 ARG 33 0.783 16.099 6.742 222 HH22 ARG 33 2HH2 ARG 33 -0.373 16.219 8.026 223 H VAL 34 H VAL 34 4.433 8.211 8.580 224 HA VAL 34 HA VAL 34 6.537 7.780 10.316 225 HB VAL 34 HB VAL 34 4.290 6.487 10.020 226 HG11 VAL 34 1HG1 VAL 34 4.387 4.432 8.847 227 HG12 VAL 34 2HG1 VAL 34 4.986 5.664 7.735 228 HG13 VAL 34 3HG1 VAL 34 6.120 4.595 8.562 229 HG21 VAL 34 3HG2 VAL 34 6.339 6.179 11.663 230 HG22 VAL 34 1HG2 VAL 34 5.011 5.019 11.615 231 HG23 VAL 34 2HG2 VAL 34 6.519 4.668 10.771 232 H HIS 35 H HIS 35 6.473 7.452 6.901 233 HA HIS 35 HA HIS 35 8.907 5.824 6.880 234 HB2 HIS 35 1HB HIS 35 7.240 6.765 4.539 235 HB3 HIS 35 2HB HIS 35 8.534 5.571 4.496 236 HD1 HIS 35 HD1 HIS 35 8.015 3.292 5.839 237 HD2 HIS 35 HD2 HIS 35 4.760 5.748 5.043 238 HE1 HIS 35 HE1 HIS 35 5.986 1.841 6.153 239 H THR 36 H THR 36 8.683 8.729 7.669 240 HA THR 36 HA THR 36 9.534 10.634 6.034 241 HB THR 36 HB THR 36 11.277 11.295 7.822 242 HG1 THR 36 HG1 THR 36 11.703 9.664 9.113 243 HG21 THR 36 3HG2 THR 36 9.628 12.399 8.920 244 HG22 THR 36 1HG2 THR 36 8.668 10.941 9.169 245 HG23 THR 36 2HG2 THR 36 8.636 11.763 7.608 246 H GLY 37 H GLY 37 11.105 11.028 4.599 247 HA2 GLY 37 1HA GLY 37 13.632 9.562 4.787 248 HA3 GLY 37 2HA GLY 37 12.684 9.359 3.321 249 H GLU 38 H GLU 38 11.787 11.815 2.730 250 HA GLU 38 HA GLU 38 14.253 13.201 2.037 251 HB2 GLU 38 1HB GLU 38 11.464 13.175 0.998 252 HB3 GLU 38 2HB GLU 38 12.401 14.645 0.770 253 HG2 GLU 38 1HG GLU 38 13.397 11.936 -0.056 254 HG3 GLU 38 2HG GLU 38 12.454 12.980 -1.118 255 H LYS 39 H LYS 39 14.161 15.647 2.035 256 HA LYS 39 HA LYS 39 12.549 16.822 4.145 257 HB2 LYS 39 1HB LYS 39 14.516 17.729 5.336 258 HB3 LYS 39 2HB LYS 39 14.437 15.974 5.409 259 HG2 LYS 39 1HG LYS 39 16.648 16.263 4.946 260 HG3 LYS 39 2HG LYS 39 16.003 16.137 3.307 261 HD2 LYS 39 1HD LYS 39 16.265 18.387 2.888 262 HD3 LYS 39 2HD LYS 39 16.182 18.823 4.596 263 HE2 LYS 39 1HE LYS 39 18.394 18.055 4.986 264 HE3 LYS 39 2HE LYS 39 18.471 17.270 3.410 265 HZ1 LYS 39 3HZ LYS 39 19.406 19.127 2.676 266 HZ2 LYS 39 1HZ LYS 39 19.071 19.961 4.110 267 HZ3 LYS 39 2HZ LYS 39 17.916 19.904 2.876 268 HA PRO 40 HA PRO 40 12.727 20.303 1.465 269 HB2 PRO 40 1HB PRO 40 12.162 22.282 3.235 270 HB3 PRO 40 2HB PRO 40 10.948 21.135 2.657 271 HG2 PRO 40 1HG PRO 40 12.494 21.126 5.221 272 HG3 PRO 40 2HG PRO 40 10.774 20.789 4.950 273 HD2 PRO 40 1HD PRO 40 12.609 18.825 5.286 274 HD3 PRO 40 2HD PRO 40 11.178 18.629 4.252 275 H SER 41 H SER 41 14.535 21.132 0.644 276 HA SER 41 HA SER 41 16.991 21.357 1.786 277 HB2 SER 41 1HB SER 41 17.561 22.981 0.045 278 HB3 SER 41 2HB SER 41 16.545 21.702 -0.620 279 HG SER 41 HG SER 41 15.743 23.651 -1.332 280 H GLY 42 H GLY 42 18.129 22.818 2.994 281 HA2 GLY 42 1HA GLY 42 16.535 24.710 4.520 282 HA3 GLY 42 2HA GLY 42 18.200 24.248 4.841 283 HA PRO 43 HA PRO 43 17.879 28.490 2.760 284 HB2 PRO 43 1HB PRO 43 18.679 29.981 4.883 285 HB3 PRO 43 2HB PRO 43 16.983 29.596 4.564 286 HG2 PRO 43 1HG PRO 43 18.893 28.302 6.472 287 HG3 PRO 43 2HG PRO 43 17.194 28.745 6.718 288 HD2 PRO 43 1HD PRO 43 17.973 26.212 6.166 289 HD3 PRO 43 2HD PRO 43 16.416 26.871 5.625 290 H SER 44 H SER 44 19.703 27.489 1.646 291 HA SER 44 HA SER 44 21.942 27.069 1.251 292 HB2 SER 44 1HB SER 44 23.234 29.236 1.260 293 HB3 SER 44 2HB SER 44 21.698 29.300 0.397 294 HG SER 44 HG SER 44 20.853 30.532 1.950 295 H SER 45 H SER 45 21.335 26.138 3.791 296 HA SER 45 HA SER 45 23.157 27.161 5.745 297 HB2 SER 45 1HB SER 45 20.940 25.757 6.033 298 HB3 SER 45 2HB SER 45 22.045 24.388 5.918 299 HG SER 45 HG SER 45 22.774 26.456 7.629 300 H GLY 46 H GLY 46 25.284 27.013 5.411 301 HA2 GLY 46 1HA GLY 46 27.356 26.106 5.023 302 HA3 GLY 46 2HA GLY 46 26.641 24.565 5.471 Start of MODEL 18 1 H1 GLY 1 H GLY 1 5.873 -17.160 12.068 2 HA2 GLY 1 1HA GLY 1 5.580 -14.948 11.467 3 HA3 GLY 1 2HA GLY 1 4.084 -15.408 10.667 4 H SER 2 H SER 2 2.979 -13.607 11.465 5 HA SER 2 HA SER 2 2.239 -13.833 14.301 6 HB2 SER 2 1HB SER 2 3.123 -11.381 12.807 7 HB3 SER 2 2HB SER 2 2.024 -11.240 14.179 8 HG SER 2 HG SER 2 3.786 -11.303 15.319 9 H SER 3 H SER 3 0.202 -14.540 14.196 10 HA SER 3 HA SER 3 -1.792 -12.865 12.940 11 HB2 SER 3 1HB SER 3 -2.803 -14.698 11.632 12 HB3 SER 3 2HB SER 3 -1.170 -14.332 11.077 13 HG SER 3 HG SER 3 -0.714 -16.124 12.794 14 H GLY 4 H GLY 4 -3.705 -12.933 14.004 15 HA2 GLY 4 1HA GLY 4 -4.197 -15.161 15.856 16 HA3 GLY 4 2HA GLY 4 -4.186 -13.520 16.486 17 H SER 5 H SER 5 -5.558 -15.001 13.549 18 HA SER 5 HA SER 5 -8.251 -14.650 14.448 19 HB2 SER 5 1HB SER 5 -8.962 -12.893 13.028 20 HB3 SER 5 2HB SER 5 -7.474 -12.305 13.769 21 HG SER 5 HG SER 5 -7.398 -11.913 11.562 22 H SER 6 H SER 6 -9.832 -15.299 12.787 23 HA SER 6 HA SER 6 -8.616 -17.069 10.767 24 HB2 SER 6 1HB SER 6 -9.721 -18.192 12.793 25 HB3 SER 6 2HB SER 6 -11.252 -17.628 12.123 26 HG SER 6 HG SER 6 -9.363 -19.322 10.848 27 H GLY 7 H GLY 7 -9.245 -14.449 10.150 28 HA2 GLY 7 1HA GLY 7 -11.438 -14.872 8.242 29 HA3 GLY 7 2HA GLY 7 -11.485 -13.456 9.282 30 H SER 8 H SER 8 -11.234 -11.854 7.815 31 HA SER 8 HA SER 8 -8.625 -11.689 6.507 32 HB2 SER 8 1HB SER 8 -11.281 -11.675 5.120 33 HB3 SER 8 2HB SER 8 -9.964 -10.695 4.475 34 HG SER 8 HG SER 8 -10.230 -13.005 3.749 35 H GLY 9 H GLY 9 -8.406 -9.425 5.450 36 HA2 GLY 9 1HA GLY 9 -9.920 -7.359 6.842 37 HA3 GLY 9 2HA GLY 9 -8.205 -7.450 7.216 38 H GLU 10 H GLU 10 -10.406 -7.275 4.421 39 HA GLU 10 HA GLU 10 -8.356 -6.093 2.770 40 HB2 GLU 10 1HB GLU 10 -11.170 -6.980 2.387 41 HB3 GLU 10 2HB GLU 10 -10.548 -5.762 1.283 42 HG2 GLU 10 1HG GLU 10 -9.534 -8.551 1.725 43 HG3 GLU 10 2HG GLU 10 -10.199 -7.850 0.251 44 H LYS 11 H LYS 11 -7.807 -4.033 2.965 45 HA LYS 11 HA LYS 11 -9.904 -2.074 3.638 46 HB2 LYS 11 1HB LYS 11 -7.827 -2.559 5.213 47 HB3 LYS 11 2HB LYS 11 -7.017 -1.468 4.096 48 HG2 LYS 11 1HG LYS 11 -7.783 -0.160 5.911 49 HG3 LYS 11 2HG LYS 11 -8.844 0.192 4.544 50 HD2 LYS 11 1HD LYS 11 -10.330 -0.071 6.315 51 HD3 LYS 11 2HD LYS 11 -10.354 -1.654 5.535 52 HE2 LYS 11 1HE LYS 11 -8.944 -2.589 7.197 53 HE3 LYS 11 2HE LYS 11 -8.557 -1.002 7.860 54 HZ1 LYS 11 3HZ LYS 11 -11.080 -0.882 8.291 55 HZ2 LYS 11 1HZ LYS 11 -10.118 -1.807 9.331 56 HZ3 LYS 11 2HZ LYS 11 -11.038 -2.566 8.131 57 HA PRO 12 HA PRO 12 -9.122 -0.365 -0.368 58 HB2 PRO 12 1HB PRO 12 -10.490 1.955 -0.023 59 HB3 PRO 12 2HB PRO 12 -11.287 0.399 -0.285 60 HG2 PRO 12 1HG PRO 12 -10.808 1.874 2.275 61 HG3 PRO 12 2HG PRO 12 -12.264 1.020 1.732 62 HD2 PRO 12 1HD PRO 12 -10.504 -0.068 3.479 63 HD3 PRO 12 2HD PRO 12 -11.424 -1.045 2.317 64 H PHE 13 H PHE 13 -8.530 1.456 2.596 65 HA PHE 13 HA PHE 13 -6.667 3.216 1.183 66 HB2 PHE 13 1HB PHE 13 -7.384 3.392 4.103 67 HB3 PHE 13 2HB PHE 13 -6.765 4.660 3.051 68 HD1 PHE 13 HD1 PHE 13 -8.243 5.673 1.341 69 HD2 PHE 13 HD2 PHE 13 -9.700 2.940 4.261 70 HE1 PHE 13 HE1 PHE 13 -10.542 6.426 0.893 71 HE2 PHE 13 HE2 PHE 13 -12.002 3.688 3.817 72 HZ PHE 13 HZ PHE 13 -12.425 5.433 2.131 73 H GLN 14 H GLN 14 -4.943 1.816 0.823 74 HA GLN 14 HA GLN 14 -3.530 0.919 3.248 75 HB2 GLN 14 1HB GLN 14 -3.412 -0.310 0.488 76 HB3 GLN 14 2HB GLN 14 -2.557 -0.883 1.914 77 HG2 GLN 14 1HG GLN 14 -4.989 -1.011 2.908 78 HG3 GLN 14 2HG GLN 14 -5.431 -1.108 1.204 79 HE21 GLN 14 1HE2 GLN 14 -2.746 -2.421 3.116 80 HE22 GLN 14 2HE2 GLN 14 -2.990 -4.065 2.646 81 H CYS 15 H CYS 15 -1.277 1.157 3.320 82 HA CYS 15 HA CYS 15 -0.255 3.513 2.203 83 HB2 CYS 15 1HB CYS 15 0.522 2.074 4.263 84 HB3 CYS 15 2HB CYS 15 1.581 1.316 3.078 85 H GLU 16 H GLU 16 1.976 3.442 1.009 86 HA GLU 16 HA GLU 16 1.638 1.696 -1.340 87 HB2 GLU 16 1HB GLU 16 2.388 4.560 -1.052 88 HB3 GLU 16 2HB GLU 16 3.172 3.646 -2.333 89 HG2 GLU 16 1HG GLU 16 0.211 4.021 -1.955 90 HG3 GLU 16 2HG GLU 16 1.222 4.776 -3.187 91 H GLU 17 H GLU 17 3.746 2.703 1.183 92 HA GLU 17 HA GLU 17 6.063 1.445 -0.090 93 HB2 GLU 17 1HB GLU 17 6.086 3.741 1.144 94 HB3 GLU 17 2HB GLU 17 6.120 2.762 2.604 95 HG2 GLU 17 1HG GLU 17 8.355 3.236 2.164 96 HG3 GLU 17 2HG GLU 17 8.132 1.590 1.575 97 H CYS 18 H CYS 18 3.741 0.989 2.445 98 HA CYS 18 HA CYS 18 4.984 -1.601 3.064 99 HB2 CYS 18 1HB CYS 18 4.618 -1.346 5.402 100 HB3 CYS 18 2HB CYS 18 5.412 0.130 4.863 101 H GLY 19 H GLY 19 2.449 -0.168 1.710 102 HA2 GLY 19 1HA GLY 19 0.171 -0.606 1.551 103 HA3 GLY 19 2HA GLY 19 0.789 -2.241 1.371 104 H LYS 20 H LYS 20 0.150 0.084 3.999 105 HA LYS 20 HA LYS 20 -0.503 -2.067 5.816 106 HB2 LYS 20 1HB LYS 20 -0.171 0.883 6.013 107 HB3 LYS 20 2HB LYS 20 -1.198 0.106 7.211 108 HG2 LYS 20 1HG LYS 20 1.477 -1.074 6.694 109 HG3 LYS 20 2HG LYS 20 1.389 0.441 7.596 110 HD2 LYS 20 1HD LYS 20 -0.282 -0.669 9.107 111 HD3 LYS 20 2HD LYS 20 0.083 -2.187 8.283 112 HE2 LYS 20 1HE LYS 20 1.520 -2.312 10.067 113 HE3 LYS 20 2HE LYS 20 2.558 -1.548 8.864 114 HZ1 LYS 20 3HZ LYS 20 2.272 -0.589 11.297 115 HZ2 LYS 20 1HZ LYS 20 0.977 0.217 10.566 116 HZ3 LYS 20 2HZ LYS 20 2.545 0.414 9.963 117 H ARG 21 H ARG 21 -2.563 -1.323 7.292 118 HA ARG 21 HA ARG 21 -4.813 -1.067 5.404 119 HB2 ARG 21 1HB ARG 21 -4.624 -2.757 7.903 120 HB3 ARG 21 2HB ARG 21 -6.101 -2.511 6.979 121 HG2 ARG 21 1HG ARG 21 -5.428 -3.859 5.273 122 HG3 ARG 21 2HG ARG 21 -3.716 -3.520 5.533 123 HD2 ARG 21 1HD ARG 21 -5.449 -5.208 7.334 124 HD3 ARG 21 2HD ARG 21 -4.332 -5.835 6.122 125 HE ARG 21 HE ARG 21 -3.122 -4.075 8.056 126 HH11 ARG 21 1HH1 ARG 21 -3.995 -7.356 7.289 127 HH12 ARG 21 2HH1 ARG 21 -2.813 -8.056 8.346 128 HH21 ARG 21 1HH2 ARG 21 -1.563 -4.983 9.451 129 HH22 ARG 21 2HH2 ARG 21 -1.431 -6.705 9.576 130 H PHE 22 H PHE 22 -6.066 0.640 5.732 131 HA PHE 22 HA PHE 22 -6.425 1.665 8.451 132 HB2 PHE 22 1HB PHE 22 -5.859 3.509 6.130 133 HB3 PHE 22 2HB PHE 22 -5.971 3.928 7.836 134 HD1 PHE 22 HD1 PHE 22 -4.203 3.035 9.408 135 HD2 PHE 22 HD2 PHE 22 -3.820 2.903 5.171 136 HE1 PHE 22 HE1 PHE 22 -1.771 2.742 9.641 137 HE2 PHE 22 HE2 PHE 22 -1.388 2.607 5.397 138 HZ PHE 22 HZ PHE 22 -0.360 2.526 7.633 139 H THR 23 H THR 23 -8.446 2.384 8.883 140 HA THR 23 HA THR 23 -10.509 1.807 6.976 141 HB THR 23 HB THR 23 -10.706 3.094 9.707 142 HG1 THR 23 HG1 THR 23 -11.623 0.791 10.001 143 HG21 THR 23 3HG2 THR 23 -12.614 3.366 7.938 144 HG22 THR 23 1HG2 THR 23 -13.008 2.907 9.594 145 HG23 THR 23 2HG2 THR 23 -12.951 1.680 8.329 146 H GLN 24 H GLN 24 -9.142 4.739 8.410 147 HA GLN 24 HA GLN 24 -10.818 6.364 6.629 148 HB2 GLN 24 1HB GLN 24 -10.547 6.730 9.221 149 HB3 GLN 24 2HB GLN 24 -9.063 7.545 8.744 150 HG2 GLN 24 1HG GLN 24 -10.840 9.148 8.986 151 HG3 GLN 24 2HG GLN 24 -10.363 9.035 7.293 152 HE21 GLN 24 1HE2 GLN 24 -11.912 8.768 5.849 153 HE22 GLN 24 2HE2 GLN 24 -13.529 8.260 6.182 154 H ASN 25 H ASN 25 -9.907 7.957 5.297 155 HA ASN 25 HA ASN 25 -7.498 7.247 4.028 156 HB2 ASN 25 1HB ASN 25 -7.770 9.623 3.004 157 HB3 ASN 25 2HB ASN 25 -8.988 8.400 2.654 158 HD21 ASN 25 1HD2 ASN 25 -10.882 9.359 2.547 159 HD22 ASN 25 2HD2 ASN 25 -11.499 10.519 3.670 160 H SER 26 H SER 26 -8.271 9.830 6.330 161 HA SER 26 HA SER 26 -5.857 11.182 6.342 162 HB2 SER 26 1HB SER 26 -7.782 12.039 7.541 163 HB3 SER 26 2HB SER 26 -7.756 10.661 8.641 164 HG SER 26 HG SER 26 -5.717 11.396 9.379 165 H HIS 27 H HIS 27 -6.814 8.353 8.261 166 HA HIS 27 HA HIS 27 -4.598 8.072 9.869 167 HB2 HIS 27 1HB HIS 27 -6.540 6.143 8.679 168 HB3 HIS 27 2HB HIS 27 -5.109 5.498 9.477 169 HD1 HIS 27 HD1 HIS 27 -6.711 4.479 11.293 170 HD2 HIS 27 HD2 HIS 27 -6.660 8.630 11.124 171 HE1 HIS 27 HE1 HIS 27 -7.796 5.252 13.426 172 H LEU 28 H LEU 28 -5.003 7.091 6.503 173 HA LEU 28 HA LEU 28 -2.449 5.802 6.340 174 HB2 LEU 28 1HB LEU 28 -4.058 4.999 4.844 175 HB3 LEU 28 2HB LEU 28 -4.524 6.621 4.338 176 HG LEU 28 HG LEU 28 -2.275 6.811 3.228 177 HD11 LEU 28 1HD1 LEU 28 -1.626 4.608 4.675 178 HD12 LEU 28 2HD1 LEU 28 -0.769 5.152 3.233 179 HD13 LEU 28 3HD1 LEU 28 -2.000 3.895 3.105 180 HD21 LEU 28 3HD2 LEU 28 -4.633 5.449 2.406 181 HD22 LEU 28 1HD2 LEU 28 -3.239 4.627 1.706 182 HD23 LEU 28 2HD2 LEU 28 -3.478 6.351 1.424 183 H HIS 29 H HIS 29 -3.722 8.732 4.744 184 HA HIS 29 HA HIS 29 -1.431 9.720 3.650 185 HB2 HIS 29 1HB HIS 29 -3.691 11.223 4.973 186 HB3 HIS 29 2HB HIS 29 -2.421 12.016 4.046 187 HD1 HIS 29 HD1 HIS 29 -4.256 12.830 2.364 188 HD2 HIS 29 HD2 HIS 29 -3.786 8.708 2.572 189 HE1 HIS 29 HE1 HIS 29 -5.446 11.915 0.346 190 H SER 30 H SER 30 -2.515 10.162 6.998 191 HA SER 30 HA SER 30 -0.255 11.743 7.744 192 HB2 SER 30 1HB SER 30 -1.097 11.496 10.033 193 HB3 SER 30 2HB SER 30 -2.412 11.901 8.931 194 HG SER 30 HG SER 30 -3.308 10.035 9.321 195 H HIS 31 H HIS 31 -1.060 8.331 7.854 196 HA HIS 31 HA HIS 31 0.985 7.462 9.568 197 HB2 HIS 31 1HB HIS 31 -0.570 5.804 9.199 198 HB3 HIS 31 2HB HIS 31 -0.719 6.176 7.484 199 HD1 HIS 31 HD1 HIS 31 1.299 4.174 9.906 200 HD2 HIS 31 HD2 HIS 31 1.112 4.866 5.813 201 HE1 HIS 31 HE1 HIS 31 2.752 2.409 8.859 202 H GLN 32 H GLN 32 1.002 8.362 6.208 203 HA GLN 32 HA GLN 32 3.269 7.103 5.264 204 HB2 GLN 32 1HB GLN 32 1.966 9.722 4.653 205 HB3 GLN 32 2HB GLN 32 3.532 9.365 3.937 206 HG2 GLN 32 1HG GLN 32 2.678 7.467 2.803 207 HG3 GLN 32 2HG GLN 32 1.163 7.532 3.702 208 HE21 GLN 32 1HE2 GLN 32 -0.145 7.708 1.929 209 HE22 GLN 32 2HE2 GLN 32 -0.186 9.106 0.915 210 H ARG 33 H ARG 33 3.000 9.811 7.449 211 HA ARG 33 HA ARG 33 5.533 10.911 7.301 212 HB2 ARG 33 1HB ARG 33 3.603 10.581 9.582 213 HB3 ARG 33 2HB ARG 33 5.166 11.349 9.826 214 HG2 ARG 33 1HG ARG 33 4.459 12.843 7.826 215 HG3 ARG 33 2HG ARG 33 2.832 12.283 8.219 216 HD2 ARG 33 1HD ARG 33 2.913 14.140 9.538 217 HD3 ARG 33 2HD ARG 33 3.584 12.961 10.663 218 HE ARG 33 HE ARG 33 5.605 14.222 9.091 219 HH11 ARG 33 1HH1 ARG 33 3.554 14.620 11.877 220 HH12 ARG 33 2HH1 ARG 33 4.626 15.727 12.670 221 HH21 ARG 33 1HH2 ARG 33 7.024 15.679 10.125 222 HH22 ARG 33 2HH2 ARG 33 6.598 16.329 11.672 223 H VAL 34 H VAL 34 4.466 7.980 8.923 224 HA VAL 34 HA VAL 34 6.626 7.420 10.543 225 HB VAL 34 HB VAL 34 6.021 5.114 10.449 226 HG11 VAL 34 1HG1 VAL 34 4.156 5.584 11.555 227 HG12 VAL 34 2HG1 VAL 34 4.113 7.179 10.801 228 HG13 VAL 34 3HG1 VAL 34 3.297 5.817 10.033 229 HG21 VAL 34 3HG2 VAL 34 4.159 4.577 8.623 230 HG22 VAL 34 1HG2 VAL 34 5.039 5.828 7.745 231 HG23 VAL 34 2HG2 VAL 34 5.881 4.381 8.300 232 H HIS 35 H HIS 35 6.387 7.234 7.071 233 HA HIS 35 HA HIS 35 8.913 5.815 6.824 234 HB2 HIS 35 1HB HIS 35 7.068 6.937 4.704 235 HB3 HIS 35 2HB HIS 35 8.490 5.944 4.395 236 HD1 HIS 35 HD1 HIS 35 8.348 3.440 5.419 237 HD2 HIS 35 HD2 HIS 35 4.772 5.533 5.107 238 HE1 HIS 35 HE1 HIS 35 6.536 1.703 5.578 239 H THR 36 H THR 36 8.610 8.610 7.945 240 HA THR 36 HA THR 36 9.392 10.700 6.496 241 HB THR 36 HB THR 36 11.065 11.278 8.355 242 HG1 THR 36 HG1 THR 36 10.730 9.874 10.236 243 HG21 THR 36 3HG2 THR 36 8.302 11.392 8.227 244 HG22 THR 36 1HG2 THR 36 9.327 12.247 9.379 245 HG23 THR 36 2HG2 THR 36 8.619 10.692 9.813 246 H GLY 37 H GLY 37 11.856 8.443 7.768 247 HA2 GLY 37 1HA GLY 37 13.317 7.589 5.815 248 HA3 GLY 37 2HA GLY 37 13.635 9.303 5.588 249 H GLU 38 H GLU 38 13.370 7.388 8.569 250 HA GLU 38 HA GLU 38 15.652 8.641 9.714 251 HB2 GLU 38 1HB GLU 38 13.870 7.839 11.139 252 HB3 GLU 38 2HB GLU 38 14.087 6.197 10.552 253 HG2 GLU 38 1HG GLU 38 16.403 7.548 11.824 254 HG3 GLU 38 2HG GLU 38 15.085 6.993 12.854 255 H LYS 39 H LYS 39 17.659 7.699 10.276 256 HA LYS 39 HA LYS 39 18.769 6.049 8.226 257 HB2 LYS 39 1HB LYS 39 19.905 7.918 9.622 258 HB3 LYS 39 2HB LYS 39 20.145 6.659 10.826 259 HG2 LYS 39 1HG LYS 39 22.108 6.478 9.706 260 HG3 LYS 39 2HG LYS 39 21.135 5.360 8.748 261 HD2 LYS 39 1HD LYS 39 22.239 6.717 7.175 262 HD3 LYS 39 2HD LYS 39 20.596 7.357 7.261 263 HE2 LYS 39 1HE LYS 39 22.694 8.504 9.042 264 HE3 LYS 39 2HE LYS 39 22.682 8.955 7.338 265 HZ1 LYS 39 3HZ LYS 39 20.796 9.628 9.448 266 HZ2 LYS 39 1HZ LYS 39 20.127 9.305 7.929 267 HZ3 LYS 39 2HZ LYS 39 21.281 10.529 8.101 268 HA PRO 40 HA PRO 40 17.773 2.156 10.122 269 HB2 PRO 40 1HB PRO 40 19.158 0.609 8.373 270 HB3 PRO 40 2HB PRO 40 17.597 1.341 7.982 271 HG2 PRO 40 1HG PRO 40 20.354 2.261 7.264 272 HG3 PRO 40 2HG PRO 40 18.895 2.207 6.258 273 HD2 PRO 40 1HD PRO 40 19.782 4.488 7.416 274 HD3 PRO 40 2HD PRO 40 18.058 4.162 7.145 275 H SER 41 H SER 41 20.851 3.600 9.835 276 HA SER 41 HA SER 41 21.871 1.937 11.988 277 HB2 SER 41 1HB SER 41 22.548 1.024 9.616 278 HB3 SER 41 2HB SER 41 23.709 2.351 9.657 279 HG SER 41 HG SER 41 23.446 0.418 11.716 280 H GLY 42 H GLY 42 22.385 3.408 13.467 281 HA2 GLY 42 1HA GLY 42 24.323 5.457 12.843 282 HA3 GLY 42 2HA GLY 42 22.730 6.084 13.240 283 HA PRO 43 HA PRO 43 25.344 5.294 17.101 284 HB2 PRO 43 1HB PRO 43 25.646 7.889 17.842 285 HB3 PRO 43 2HB PRO 43 26.789 7.053 16.784 286 HG2 PRO 43 1HG PRO 43 24.564 8.923 16.068 287 HG3 PRO 43 2HG PRO 43 26.214 8.848 15.422 288 HD2 PRO 43 1HD PRO 43 24.087 7.801 14.112 289 HD3 PRO 43 2HD PRO 43 25.714 7.099 14.006 290 H SER 44 H SER 44 22.373 6.368 16.176 291 HA SER 44 HA SER 44 21.084 7.717 18.077 292 HB2 SER 44 1HB SER 44 19.095 6.437 17.640 293 HB3 SER 44 2HB SER 44 20.022 6.508 16.142 294 HG SER 44 HG SER 44 19.640 4.411 16.263 295 H SER 45 H SER 45 21.762 7.704 20.158 296 HA SER 45 HA SER 45 22.461 5.407 21.633 297 HB2 SER 45 1HB SER 45 21.498 8.067 22.711 298 HB3 SER 45 2HB SER 45 22.441 6.859 23.584 299 HG SER 45 HG SER 45 23.929 8.273 22.865 300 H GLY 46 H GLY 46 19.478 7.353 21.613 301 HA2 GLY 46 1HA GLY 46 17.825 5.076 22.036 302 HA3 GLY 46 2HA GLY 46 18.038 5.972 23.533 Start of MODEL 19 1 H1 GLY 1 H GLY 1 -5.835 -20.405 7.826 2 HA2 GLY 1 1HA GLY 1 -4.165 -21.622 6.565 3 HA3 GLY 1 2HA GLY 1 -4.860 -23.113 7.182 4 H SER 2 H SER 2 -4.836 -20.872 4.642 5 HA SER 2 HA SER 2 -7.060 -22.303 3.354 6 HB2 SER 2 1HB SER 2 -7.664 -19.949 4.140 7 HB3 SER 2 2HB SER 2 -6.539 -19.362 2.916 8 HG SER 2 HG SER 2 -8.419 -21.230 2.087 9 H SER 3 H SER 3 -7.014 -22.102 0.956 10 HA SER 3 HA SER 3 -4.592 -22.972 -0.092 11 HB2 SER 3 1HB SER 3 -6.841 -23.318 -1.133 12 HB3 SER 3 2HB SER 3 -6.815 -21.632 -1.650 13 HG SER 3 HG SER 3 -6.019 -23.385 -3.149 14 H GLY 4 H GLY 4 -2.836 -22.002 -0.932 15 HA2 GLY 4 1HA GLY 4 -1.334 -20.333 -1.410 16 HA3 GLY 4 2HA GLY 4 -2.698 -19.512 -2.156 17 H SER 5 H SER 5 -0.590 -19.663 0.559 18 HA SER 5 HA SER 5 -2.119 -17.734 2.103 19 HB2 SER 5 1HB SER 5 0.455 -19.224 2.576 20 HB3 SER 5 2HB SER 5 -0.042 -17.896 3.625 21 HG SER 5 HG SER 5 -1.277 -19.280 4.586 22 H SER 6 H SER 6 -1.991 -15.640 1.690 23 HA SER 6 HA SER 6 0.553 -14.349 1.304 24 HB2 SER 6 1HB SER 6 -0.049 -15.135 -0.999 25 HB3 SER 6 2HB SER 6 -1.499 -14.135 -0.910 26 HG SER 6 HG SER 6 1.031 -13.005 -0.423 27 H GLY 7 H GLY 7 0.483 -12.129 1.688 28 HA2 GLY 7 1HA GLY 7 -1.205 -11.103 3.526 29 HA3 GLY 7 2HA GLY 7 -0.431 -10.095 2.312 30 H SER 8 H SER 8 -3.118 -9.986 3.636 31 HA SER 8 HA SER 8 -4.684 -9.761 1.159 32 HB2 SER 8 1HB SER 8 -6.687 -10.569 2.363 33 HB3 SER 8 2HB SER 8 -5.425 -11.799 2.292 34 HG SER 8 HG SER 8 -4.875 -10.639 4.471 35 H GLY 9 H GLY 9 -5.520 -7.798 0.892 36 HA2 GLY 9 1HA GLY 9 -5.594 -6.000 3.223 37 HA3 GLY 9 2HA GLY 9 -5.461 -5.484 1.549 38 H GLU 10 H GLU 10 -7.469 -5.347 4.033 39 HA GLU 10 HA GLU 10 -9.918 -5.957 2.555 40 HB2 GLU 10 1HB GLU 10 -9.297 -5.427 5.441 41 HB3 GLU 10 2HB GLU 10 -10.942 -5.249 4.847 42 HG2 GLU 10 1HG GLU 10 -10.987 -7.410 5.567 43 HG3 GLU 10 2HG GLU 10 -10.529 -7.644 3.880 44 H LYS 11 H LYS 11 -8.509 -3.272 4.424 45 HA LYS 11 HA LYS 11 -10.465 -1.379 3.625 46 HB2 LYS 11 1HB LYS 11 -7.871 -1.311 5.063 47 HB3 LYS 11 2HB LYS 11 -8.399 0.196 4.325 48 HG2 LYS 11 1HG LYS 11 -9.370 0.445 6.353 49 HG3 LYS 11 2HG LYS 11 -10.665 -0.446 5.550 50 HD2 LYS 11 1HD LYS 11 -8.533 -2.007 6.912 51 HD3 LYS 11 2HD LYS 11 -9.720 -1.173 7.919 52 HE2 LYS 11 1HE LYS 11 -10.432 -3.037 5.660 53 HE3 LYS 11 2HE LYS 11 -10.309 -3.536 7.346 54 HZ1 LYS 11 3HZ LYS 11 -12.179 -1.500 6.261 55 HZ2 LYS 11 1HZ LYS 11 -12.039 -1.921 7.894 56 HZ3 LYS 11 2HZ LYS 11 -12.589 -3.060 6.771 57 HA PRO 12 HA PRO 12 -9.081 -0.313 -0.414 58 HB2 PRO 12 1HB PRO 12 -10.106 2.195 -0.579 59 HB3 PRO 12 2HB PRO 12 -11.107 0.741 -0.669 60 HG2 PRO 12 1HG PRO 12 -10.604 2.554 1.660 61 HG3 PRO 12 2HG PRO 12 -12.127 1.825 1.117 62 HD2 PRO 12 1HD PRO 12 -10.688 0.824 3.180 63 HD3 PRO 12 2HD PRO 12 -11.654 -0.204 2.103 64 H PHE 13 H PHE 13 -8.505 1.982 2.219 65 HA PHE 13 HA PHE 13 -6.432 3.371 0.779 66 HB2 PHE 13 1HB PHE 13 -7.014 3.542 3.736 67 HB3 PHE 13 2HB PHE 13 -6.212 4.739 2.725 68 HD1 PHE 13 HD1 PHE 13 -7.743 5.457 0.614 69 HD2 PHE 13 HD2 PHE 13 -9.156 4.025 4.365 70 HE1 PHE 13 HE1 PHE 13 -9.901 6.571 0.223 71 HE2 PHE 13 HE2 PHE 13 -11.316 5.137 3.979 72 HZ PHE 13 HZ PHE 13 -11.692 6.411 1.906 73 H GLN 14 H GLN 14 -4.839 1.886 0.289 74 HA GLN 14 HA GLN 14 -3.449 0.673 2.584 75 HB2 GLN 14 1HB GLN 14 -3.624 -0.224 -0.293 76 HB3 GLN 14 2HB GLN 14 -2.510 -0.924 0.874 77 HG2 GLN 14 1HG GLN 14 -4.521 -1.458 2.294 78 HG3 GLN 14 2HG GLN 14 -5.511 -1.006 0.907 79 HE21 GLN 14 1HE2 GLN 14 -2.600 -2.953 1.508 80 HE22 GLN 14 2HE2 GLN 14 -3.118 -4.319 0.586 81 H CYS 15 H CYS 15 -1.277 0.977 2.834 82 HA CYS 15 HA CYS 15 -0.119 3.291 1.712 83 HB2 CYS 15 1HB CYS 15 0.399 2.007 3.942 84 HB3 CYS 15 2HB CYS 15 1.558 1.136 2.943 85 H GLU 16 H GLU 16 2.256 3.079 0.810 86 HA GLU 16 HA GLU 16 2.159 1.157 -1.422 87 HB2 GLU 16 1HB GLU 16 2.837 4.051 -1.322 88 HB3 GLU 16 2HB GLU 16 3.763 3.044 -2.425 89 HG2 GLU 16 1HG GLU 16 2.079 3.701 -3.803 90 HG3 GLU 16 2HG GLU 16 1.383 2.216 -3.157 91 H GLU 17 H GLU 17 4.007 2.490 1.171 92 HA GLU 17 HA GLU 17 6.463 1.191 0.270 93 HB2 GLU 17 1HB GLU 17 6.525 3.501 1.213 94 HB3 GLU 17 2HB GLU 17 5.990 2.846 2.754 95 HG2 GLU 17 1HG GLU 17 7.997 1.748 3.131 96 HG3 GLU 17 2HG GLU 17 8.455 1.796 1.430 97 H CYS 18 H CYS 18 3.903 0.839 2.598 98 HA CYS 18 HA CYS 18 5.101 -1.700 3.465 99 HB2 CYS 18 1HB CYS 18 4.498 -1.314 5.755 100 HB3 CYS 18 2HB CYS 18 5.422 0.080 5.205 101 H GLY 19 H GLY 19 2.596 -0.219 1.975 102 HA2 GLY 19 1HA GLY 19 0.327 -0.676 1.733 103 HA3 GLY 19 2HA GLY 19 0.979 -2.289 1.487 104 H LYS 20 H LYS 20 -0.308 -0.078 3.919 105 HA LYS 20 HA LYS 20 -0.930 -2.397 5.621 106 HB2 LYS 20 1HB LYS 20 -0.247 0.437 6.192 107 HB3 LYS 20 2HB LYS 20 -1.424 -0.326 7.253 108 HG2 LYS 20 1HG LYS 20 0.453 -2.234 7.244 109 HG3 LYS 20 2HG LYS 20 1.470 -0.820 6.959 110 HD2 LYS 20 1HD LYS 20 -0.500 -1.137 9.224 111 HD3 LYS 20 2HD LYS 20 1.250 -1.329 9.352 112 HE2 LYS 20 1HE LYS 20 1.235 1.090 8.292 113 HE3 LYS 20 2HE LYS 20 -0.379 1.137 9.000 114 HZ1 LYS 20 3HZ LYS 20 1.383 2.002 10.477 115 HZ2 LYS 20 1HZ LYS 20 2.085 0.464 10.512 116 HZ3 LYS 20 2HZ LYS 20 0.537 0.701 11.149 117 H ARG 21 H ARG 21 -2.935 -1.548 7.153 118 HA ARG 21 HA ARG 21 -5.081 -0.854 5.255 119 HB2 ARG 21 1HB ARG 21 -5.217 -2.725 7.627 120 HB3 ARG 21 2HB ARG 21 -6.580 -2.275 6.611 121 HG2 ARG 21 1HG ARG 21 -5.902 -3.584 4.875 122 HG3 ARG 21 2HG ARG 21 -4.193 -3.450 5.297 123 HD2 ARG 21 1HD ARG 21 -5.014 -5.708 5.698 124 HD3 ARG 21 2HD ARG 21 -4.548 -4.930 7.209 125 HE ARG 21 HE ARG 21 -7.350 -4.715 6.538 126 HH11 ARG 21 1HH1 ARG 21 -4.889 -6.539 8.192 127 HH12 ARG 21 2HH1 ARG 21 -6.002 -7.303 9.278 128 HH21 ARG 21 1HH2 ARG 21 -8.825 -5.715 7.962 129 HH22 ARG 21 2HH2 ARG 21 -8.241 -6.834 9.145 130 H PHE 22 H PHE 22 -6.499 0.707 5.830 131 HA PHE 22 HA PHE 22 -6.596 1.645 8.585 132 HB2 PHE 22 1HB PHE 22 -6.069 3.620 6.368 133 HB3 PHE 22 2HB PHE 22 -6.021 3.899 8.106 134 HD1 PHE 22 HD2 PHE 22 -4.314 2.103 5.350 135 HD2 PHE 22 HD1 PHE 22 -4.030 3.667 9.298 136 HE1 PHE 22 HE2 PHE 22 -1.895 1.657 5.349 137 HE2 PHE 22 HE1 PHE 22 -1.610 3.225 9.303 138 HZ PHE 22 HZ PHE 22 -0.539 2.218 7.327 139 H THR 23 H THR 23 -8.671 1.783 9.082 140 HA THR 23 HA THR 23 -10.800 1.574 7.335 141 HB THR 23 HB THR 23 -12.211 2.515 9.178 142 HG1 THR 23 HG1 THR 23 -10.747 2.690 11.204 143 HG21 THR 23 3HG2 THR 23 -11.232 0.095 9.002 144 HG22 THR 23 1HG2 THR 23 -12.053 0.609 10.475 145 HG23 THR 23 2HG2 THR 23 -10.291 0.584 10.411 146 H GLN 24 H GLN 24 -9.314 4.509 8.656 147 HA GLN 24 HA GLN 24 -10.954 6.106 6.809 148 HB2 GLN 24 1HB GLN 24 -9.584 6.789 9.400 149 HB3 GLN 24 2HB GLN 24 -10.122 8.037 8.285 150 HG2 GLN 24 1HG GLN 24 -11.892 7.885 9.744 151 HG3 GLN 24 2HG GLN 24 -12.407 6.837 8.424 152 HE21 GLN 24 1HE2 GLN 24 -11.020 6.893 11.646 153 HE22 GLN 24 2HE2 GLN 24 -11.510 5.296 12.089 154 H ASN 25 H ASN 25 -10.000 7.594 5.431 155 HA ASN 25 HA ASN 25 -7.453 6.918 4.418 156 HB2 ASN 25 1HB ASN 25 -9.038 7.851 2.903 157 HB3 ASN 25 2HB ASN 25 -9.281 9.268 3.921 158 HD21 ASN 25 1HD2 ASN 25 -7.078 7.646 1.749 159 HD22 ASN 25 2HD2 ASN 25 -6.125 9.036 1.368 160 H SER 26 H SER 26 -8.584 9.618 6.414 161 HA SER 26 HA SER 26 -6.413 11.247 6.513 162 HB2 SER 26 1HB SER 26 -7.129 11.966 8.687 163 HB3 SER 26 2HB SER 26 -8.578 11.526 7.783 164 HG SER 26 HG SER 26 -8.090 10.684 10.097 165 H HIS 27 H HIS 27 -6.831 8.216 8.293 166 HA HIS 27 HA HIS 27 -4.564 8.294 9.886 167 HB2 HIS 27 1HB HIS 27 -6.522 6.520 9.632 168 HB3 HIS 27 2HB HIS 27 -5.330 5.698 8.629 169 HD1 HIS 27 HD1 HIS 27 -6.440 4.791 11.509 170 HD2 HIS 27 HD2 HIS 27 -2.749 6.503 10.668 171 HE1 HIS 27 HE1 HIS 27 -4.930 4.092 13.394 172 H LEU 28 H LEU 28 -4.902 7.044 6.577 173 HA LEU 28 HA LEU 28 -2.260 6.170 6.258 174 HB2 LEU 28 1HB LEU 28 -3.827 5.423 4.683 175 HB3 LEU 28 2HB LEU 28 -4.377 7.059 4.329 176 HG LEU 28 HG LEU 28 -2.127 7.469 3.271 177 HD11 LEU 28 1HD1 LEU 28 -0.629 5.904 3.951 178 HD12 LEU 28 2HD1 LEU 28 -1.192 5.113 2.478 179 HD13 LEU 28 3HD1 LEU 28 -1.837 4.622 4.044 180 HD21 LEU 28 3HD2 LEU 28 -3.570 5.213 1.922 181 HD22 LEU 28 1HD2 LEU 28 -2.812 6.636 1.205 182 HD23 LEU 28 2HD2 LEU 28 -4.318 6.801 2.107 183 H HIS 29 H HIS 29 -3.770 9.261 5.348 184 HA HIS 29 HA HIS 29 -1.712 10.558 4.137 185 HB2 HIS 29 1HB HIS 29 -3.886 11.490 5.960 186 HB3 HIS 29 2HB HIS 29 -2.630 12.635 5.498 187 HD1 HIS 29 HD1 HIS 29 -4.427 14.002 4.183 188 HD2 HIS 29 HD2 HIS 29 -3.786 10.152 2.759 189 HE1 HIS 29 HE1 HIS 29 -5.504 13.937 1.911 190 H SER 30 H SER 30 -2.291 10.658 7.658 191 HA SER 30 HA SER 30 0.200 11.901 8.227 192 HB2 SER 30 1HB SER 30 -1.928 11.883 9.668 193 HB3 SER 30 2HB SER 30 -1.403 10.289 10.208 194 HG SER 30 HG SER 30 -0.390 11.504 11.632 195 H HIS 31 H HIS 31 -0.948 8.554 8.405 196 HA HIS 31 HA HIS 31 1.223 7.344 9.598 197 HB2 HIS 31 1HB HIS 31 -0.510 5.866 9.261 198 HB3 HIS 31 2HB HIS 31 -0.826 6.443 7.627 199 HD1 HIS 31 HD1 HIS 31 1.610 4.257 9.524 200 HD2 HIS 31 HD2 HIS 31 0.326 4.959 5.635 201 HE1 HIS 31 HE1 HIS 31 2.675 2.456 8.129 202 H GLN 32 H GLN 32 0.852 8.432 6.282 203 HA GLN 32 HA GLN 32 2.964 7.155 5.047 204 HB2 GLN 32 1HB GLN 32 1.752 9.877 4.653 205 HB3 GLN 32 2HB GLN 32 3.105 9.338 3.667 206 HG2 GLN 32 1HG GLN 32 0.726 7.573 3.907 207 HG3 GLN 32 2HG GLN 32 0.625 9.006 2.885 208 HE21 GLN 32 1HE2 GLN 32 0.508 6.236 2.095 209 HE22 GLN 32 2HE2 GLN 32 1.818 5.976 0.999 210 H ARG 33 H ARG 33 3.011 10.116 6.990 211 HA ARG 33 HA ARG 33 5.651 10.872 6.603 212 HB2 ARG 33 1HB ARG 33 3.892 11.136 9.043 213 HB3 ARG 33 2HB ARG 33 5.463 11.912 8.890 214 HG2 ARG 33 1HG ARG 33 4.444 12.872 6.683 215 HG3 ARG 33 2HG ARG 33 2.911 12.502 7.476 216 HD2 ARG 33 1HD ARG 33 3.222 14.629 8.236 217 HD3 ARG 33 2HD ARG 33 4.071 13.741 9.501 218 HE ARG 33 HE ARG 33 5.876 14.379 7.442 219 HH11 ARG 33 1HH1 ARG 33 4.042 15.899 9.982 220 HH12 ARG 33 2HH1 ARG 33 5.168 17.199 10.194 221 HH21 ARG 33 1HH2 ARG 33 7.365 16.086 7.712 222 HH22 ARG 33 2HH2 ARG 33 7.057 17.305 8.902 223 H VAL 34 H VAL 34 4.350 8.225 8.406 224 HA VAL 34 HA VAL 34 6.382 7.729 10.242 225 HB VAL 34 HB VAL 34 4.761 5.658 8.755 226 HG11 VAL 34 1HG1 VAL 34 5.282 4.883 11.407 227 HG12 VAL 34 2HG1 VAL 34 5.919 4.167 9.925 228 HG13 VAL 34 3HG1 VAL 34 6.813 5.450 10.742 229 HG21 VAL 34 3HG2 VAL 34 4.095 6.747 11.464 230 HG22 VAL 34 1HG2 VAL 34 3.547 7.570 10.004 231 HG23 VAL 34 2HG2 VAL 34 3.056 5.905 10.315 232 H HIS 35 H HIS 35 6.404 7.465 6.825 233 HA HIS 35 HA HIS 35 8.739 5.709 6.815 234 HB2 HIS 35 1HB HIS 35 7.154 6.875 4.517 235 HB3 HIS 35 2HB HIS 35 8.475 5.720 4.363 236 HD1 HIS 35 HD1 HIS 35 7.947 3.406 5.883 237 HD2 HIS 35 HD2 HIS 35 4.750 5.660 4.482 238 HE1 HIS 35 HE1 HIS 35 5.963 1.861 5.931 239 H THR 36 H THR 36 7.860 9.035 6.455 240 HA THR 36 HA THR 36 9.047 10.877 5.706 241 HB THR 36 HB THR 36 11.257 11.038 7.055 242 HG1 THR 36 HG1 THR 36 11.246 8.661 7.380 243 HG21 THR 36 3HG2 THR 36 10.071 12.000 8.737 244 HG22 THR 36 1HG2 THR 36 9.010 10.605 8.933 245 HG23 THR 36 2HG2 THR 36 8.731 11.748 7.619 246 H GLY 37 H GLY 37 9.362 8.716 3.874 247 HA2 GLY 37 1HA GLY 37 11.898 7.980 3.143 248 HA3 GLY 37 2HA GLY 37 10.616 8.309 1.986 249 H GLU 38 H GLU 38 10.288 11.046 2.369 250 HA GLU 38 HA GLU 38 12.557 12.027 0.897 251 HB2 GLU 38 1HB GLU 38 11.277 14.139 0.789 252 HB3 GLU 38 2HB GLU 38 10.335 12.753 0.259 253 HG2 GLU 38 1HG GLU 38 8.789 13.764 1.567 254 HG3 GLU 38 2HG GLU 38 9.570 12.757 2.786 255 H LYS 39 H LYS 39 13.446 11.245 3.359 256 HA LYS 39 HA LYS 39 14.055 13.816 4.664 257 HB2 LYS 39 1HB LYS 39 12.597 12.121 5.958 258 HB3 LYS 39 2HB LYS 39 14.077 11.186 6.124 259 HG2 LYS 39 1HG LYS 39 15.102 13.315 7.094 260 HG3 LYS 39 2HG LYS 39 13.441 13.898 7.232 261 HD2 LYS 39 1HD LYS 39 12.931 11.778 8.505 262 HD3 LYS 39 2HD LYS 39 14.670 11.480 8.544 263 HE2 LYS 39 1HE LYS 39 14.386 12.568 10.541 264 HE3 LYS 39 2HE LYS 39 14.744 13.932 9.482 265 HZ1 LYS 39 3HZ LYS 39 12.577 13.715 11.096 266 HZ2 LYS 39 1HZ LYS 39 11.950 13.284 9.585 267 HZ3 LYS 39 2HZ LYS 39 12.720 14.776 9.786 268 HA PRO 40 HA PRO 40 18.209 12.776 3.489 269 HB2 PRO 40 1HB PRO 40 19.413 14.847 4.766 270 HB3 PRO 40 2HB PRO 40 18.534 15.038 3.244 271 HG2 PRO 40 1HG PRO 40 17.626 15.603 6.040 272 HG3 PRO 40 2HG PRO 40 17.386 16.565 4.570 273 HD2 PRO 40 1HD PRO 40 15.457 14.965 5.595 274 HD3 PRO 40 2HD PRO 40 15.626 15.260 3.852 275 H SER 41 H SER 41 17.580 13.802 6.848 276 HA SER 41 HA SER 41 18.901 11.432 7.851 277 HB2 SER 41 1HB SER 41 20.434 12.785 9.325 278 HB3 SER 41 2HB SER 41 20.842 12.827 7.610 279 HG SER 41 HG SER 41 19.484 14.832 7.629 280 H GLY 42 H GLY 42 18.470 11.021 10.062 281 HA2 GLY 42 1HA GLY 42 16.287 12.689 11.153 282 HA3 GLY 42 2HA GLY 42 16.376 10.945 11.353 283 HA PRO 43 HA PRO 43 18.096 12.936 15.170 284 HB2 PRO 43 1HB PRO 43 16.726 11.351 16.897 285 HB3 PRO 43 2HB PRO 43 16.058 12.844 16.227 286 HG2 PRO 43 1HG PRO 43 15.598 10.011 15.375 287 HG3 PRO 43 2HG PRO 43 14.426 11.330 15.554 288 HD2 PRO 43 1HD PRO 43 15.420 10.580 13.149 289 HD3 PRO 43 2HD PRO 43 14.970 12.258 13.516 290 H SER 44 H SER 44 17.465 9.505 14.490 291 HA SER 44 HA SER 44 18.667 7.614 14.905 292 HB2 SER 44 1HB SER 44 20.164 8.915 13.299 293 HB3 SER 44 2HB SER 44 21.114 9.372 14.713 294 HG SER 44 HG SER 44 21.562 7.211 15.078 295 H SER 45 H SER 45 17.737 8.845 17.209 296 HA SER 45 HA SER 45 19.954 8.715 19.119 297 HB2 SER 45 1HB SER 45 18.351 10.653 19.174 298 HB3 SER 45 2HB SER 45 17.086 9.520 19.649 299 HG SER 45 HG SER 45 19.407 10.277 21.070 300 H GLY 46 H GLY 46 16.707 7.357 18.597 301 HA2 GLY 46 1HA GLY 46 16.930 4.782 18.938 302 HA3 GLY 46 2HA GLY 46 17.294 5.277 20.584 Start of MODEL 20 1 H1 GLY 1 H GLY 1 -10.573 -23.747 7.764 2 HA2 GLY 1 1HA GLY 1 -8.921 -23.544 9.445 3 HA3 GLY 1 2HA GLY 1 -7.812 -24.457 8.431 4 H SER 2 H SER 2 -7.272 -23.289 6.296 5 HA SER 2 HA SER 2 -5.728 -21.111 6.741 6 HB2 SER 2 1HB SER 2 -6.127 -22.530 4.567 7 HB3 SER 2 2HB SER 2 -7.228 -21.218 4.147 8 HG SER 2 HG SER 2 -4.584 -21.272 3.934 9 H SER 3 H SER 3 -5.909 -18.869 6.545 10 HA SER 3 HA SER 3 -8.373 -17.775 7.468 11 HB2 SER 3 1HB SER 3 -7.163 -15.576 7.215 12 HB3 SER 3 2HB SER 3 -6.334 -16.760 8.225 13 HG SER 3 HG SER 3 -5.446 -15.548 6.025 14 H GLY 4 H GLY 4 -10.075 -17.250 6.277 15 HA2 GLY 4 1HA GLY 4 -9.658 -16.086 3.620 16 HA3 GLY 4 2HA GLY 4 -10.656 -17.528 3.736 17 H SER 5 H SER 5 -10.552 -14.138 4.018 18 HA SER 5 HA SER 5 -13.103 -13.987 5.426 19 HB2 SER 5 1HB SER 5 -10.963 -12.037 4.709 20 HB3 SER 5 2HB SER 5 -12.603 -11.423 4.914 21 HG SER 5 HG SER 5 -11.966 -11.383 6.940 22 H SER 6 H SER 6 -14.959 -13.983 4.363 23 HA SER 6 HA SER 6 -14.956 -13.194 1.526 24 HB2 SER 6 1HB SER 6 -16.539 -15.222 3.070 25 HB3 SER 6 2HB SER 6 -17.220 -14.516 1.604 26 HG SER 6 HG SER 6 -14.955 -15.134 0.765 27 H GLY 7 H GLY 7 -15.053 -11.186 3.441 28 HA2 GLY 7 1HA GLY 7 -17.889 -10.390 3.501 29 HA3 GLY 7 2HA GLY 7 -16.635 -9.744 4.548 30 H SER 8 H SER 8 -15.575 -7.936 3.952 31 HA SER 8 HA SER 8 -16.218 -6.840 1.294 32 HB2 SER 8 1HB SER 8 -15.827 -5.502 3.964 33 HB3 SER 8 2HB SER 8 -15.680 -4.599 2.456 34 HG SER 8 HG SER 8 -17.835 -4.732 3.560 35 H GLY 9 H GLY 9 -14.092 -8.589 1.501 36 HA2 GLY 9 1HA GLY 9 -11.843 -8.796 1.075 37 HA3 GLY 9 2HA GLY 9 -12.019 -7.246 0.265 38 H GLU 10 H GLU 10 -10.577 -5.816 0.931 39 HA GLU 10 HA GLU 10 -9.969 -5.666 3.803 40 HB2 GLU 10 1HB GLU 10 -7.978 -5.631 1.532 41 HB3 GLU 10 2HB GLU 10 -7.591 -5.143 3.176 42 HG2 GLU 10 1HG GLU 10 -7.806 -7.302 4.003 43 HG3 GLU 10 2HG GLU 10 -8.746 -7.843 2.614 44 H LYS 11 H LYS 11 -8.858 -3.571 4.362 45 HA LYS 11 HA LYS 11 -10.434 -1.399 3.698 46 HB2 LYS 11 1HB LYS 11 -7.556 -1.334 4.624 47 HB3 LYS 11 2HB LYS 11 -8.701 -0.004 4.728 48 HG2 LYS 11 1HG LYS 11 -8.988 -2.651 6.136 49 HG3 LYS 11 2HG LYS 11 -8.396 -1.159 6.871 50 HD2 LYS 11 1HD LYS 11 -10.590 -1.025 7.481 51 HD3 LYS 11 2HD LYS 11 -10.683 -0.220 5.913 52 HE2 LYS 11 1HE LYS 11 -12.393 -1.705 5.666 53 HE3 LYS 11 2HE LYS 11 -11.066 -2.704 5.077 54 HZ1 LYS 11 3HZ LYS 11 -12.566 -2.893 7.582 55 HZ2 LYS 11 1HZ LYS 11 -10.933 -3.338 7.606 56 HZ3 LYS 11 2HZ LYS 11 -12.009 -4.122 6.562 57 HA PRO 12 HA PRO 12 -9.090 -0.206 -0.331 58 HB2 PRO 12 1HB PRO 12 -10.056 2.331 -0.329 59 HB3 PRO 12 2HB PRO 12 -11.092 0.909 -0.496 60 HG2 PRO 12 1HG PRO 12 -10.522 2.562 1.934 61 HG3 PRO 12 2HG PRO 12 -12.068 1.904 1.366 62 HD2 PRO 12 1HD PRO 12 -10.631 0.744 3.346 63 HD3 PRO 12 2HD PRO 12 -11.633 -0.192 2.219 64 H PHE 13 H PHE 13 -8.620 2.229 2.236 65 HA PHE 13 HA PHE 13 -6.386 3.422 0.887 66 HB2 PHE 13 1HB PHE 13 -7.155 3.817 3.778 67 HB3 PHE 13 2HB PHE 13 -6.269 4.924 2.734 68 HD1 PHE 13 HD1 PHE 13 -7.474 6.046 0.849 69 HD2 PHE 13 HD2 PHE 13 -9.501 3.847 3.877 70 HE1 PHE 13 HE1 PHE 13 -9.580 7.167 0.248 71 HE2 PHE 13 HE2 PHE 13 -11.611 4.963 3.280 72 HZ PHE 13 HZ PHE 13 -11.652 6.625 1.463 73 H GLN 14 H GLN 14 -4.696 2.045 0.640 74 HA GLN 14 HA GLN 14 -3.519 0.945 3.107 75 HB2 GLN 14 1HB GLN 14 -3.541 -0.270 0.340 76 HB3 GLN 14 2HB GLN 14 -2.597 -0.889 1.688 77 HG2 GLN 14 1HG GLN 14 -4.847 -1.035 2.922 78 HG3 GLN 14 2HG GLN 14 -5.564 -0.878 1.319 79 HE21 GLN 14 1HE2 GLN 14 -2.858 -2.663 2.773 80 HE22 GLN 14 2HE2 GLN 14 -3.278 -4.193 2.090 81 H CYS 15 H CYS 15 -1.354 1.218 3.423 82 HA CYS 15 HA CYS 15 -0.048 3.380 2.294 83 HB2 CYS 15 1HB CYS 15 0.483 1.940 4.423 84 HB3 CYS 15 2HB CYS 15 1.538 1.057 3.324 85 H GLU 16 H GLU 16 2.170 3.203 1.182 86 HA GLU 16 HA GLU 16 1.913 1.345 -1.092 87 HB2 GLU 16 1HB GLU 16 2.653 4.223 -0.931 88 HB3 GLU 16 2HB GLU 16 3.479 3.241 -2.133 89 HG2 GLU 16 1HG GLU 16 0.529 3.746 -1.888 90 HG3 GLU 16 2HG GLU 16 1.610 4.251 -3.185 91 H GLU 17 H GLU 17 3.912 2.480 1.461 92 HA GLU 17 HA GLU 17 6.287 1.182 0.345 93 HB2 GLU 17 1HB GLU 17 5.950 2.897 2.812 94 HB3 GLU 17 2HB GLU 17 7.474 2.210 2.265 95 HG2 GLU 17 1HG GLU 17 5.798 4.279 0.870 96 HG3 GLU 17 2HG GLU 17 7.393 4.491 1.589 97 H CYS 18 H CYS 18 3.819 0.765 2.721 98 HA CYS 18 HA CYS 18 5.074 -1.762 3.540 99 HB2 CYS 18 1HB CYS 18 4.616 -1.418 5.828 100 HB3 CYS 18 2HB CYS 18 5.311 0.103 5.276 101 H GLY 19 H GLY 19 2.654 -0.518 1.898 102 HA2 GLY 19 1HA GLY 19 0.394 -0.996 1.602 103 HA3 GLY 19 2HA GLY 19 1.048 -2.627 1.587 104 H LYS 20 H LYS 20 0.007 -0.121 3.892 105 HA LYS 20 HA LYS 20 -0.779 -2.201 5.782 106 HB2 LYS 20 1HB LYS 20 -0.262 0.722 5.938 107 HB3 LYS 20 2HB LYS 20 -1.435 0.056 7.066 108 HG2 LYS 20 1HG LYS 20 1.179 -1.323 6.801 109 HG3 LYS 20 2HG LYS 20 1.130 0.220 7.656 110 HD2 LYS 20 1HD LYS 20 0.811 -1.405 9.322 111 HD3 LYS 20 2HD LYS 20 -0.804 -0.774 8.991 112 HE2 LYS 20 1HE LYS 20 -1.395 -2.684 7.733 113 HE3 LYS 20 2HE LYS 20 0.277 -3.234 7.643 114 HZ1 LYS 20 3HZ LYS 20 -0.627 -4.576 9.268 115 HZ2 LYS 20 1HZ LYS 20 -1.586 -3.345 9.922 116 HZ3 LYS 20 2HZ LYS 20 0.083 -3.350 10.192 117 H ARG 21 H ARG 21 -2.888 -1.262 7.086 118 HA ARG 21 HA ARG 21 -4.966 -0.770 5.062 119 HB2 ARG 21 1HB ARG 21 -5.076 -2.769 7.327 120 HB3 ARG 21 2HB ARG 21 -6.452 -2.319 6.328 121 HG2 ARG 21 1HG ARG 21 -5.619 -3.395 4.461 122 HG3 ARG 21 2HG ARG 21 -3.959 -3.364 5.059 123 HD2 ARG 21 1HD ARG 21 -5.021 -4.859 6.974 124 HD3 ARG 21 2HD ARG 21 -6.184 -5.226 5.700 125 HE ARG 21 HE ARG 21 -3.442 -5.493 4.880 126 HH11 ARG 21 1HH1 ARG 21 -6.152 -7.081 6.380 127 HH12 ARG 21 2HH1 ARG 21 -5.598 -8.676 5.995 128 HH21 ARG 21 1HH2 ARG 21 -2.701 -7.588 4.367 129 HH22 ARG 21 2HH2 ARG 21 -3.634 -8.964 4.851 130 H PHE 22 H PHE 22 -6.514 0.674 5.610 131 HA PHE 22 HA PHE 22 -6.870 1.472 8.380 132 HB2 PHE 22 1HB PHE 22 -6.184 3.569 6.321 133 HB3 PHE 22 2HB PHE 22 -6.367 3.784 8.059 134 HD1 PHE 22 HD1 PHE 22 -4.657 2.847 9.598 135 HD2 PHE 22 HD2 PHE 22 -4.132 2.891 5.375 136 HE1 PHE 22 HE1 PHE 22 -2.240 2.493 9.898 137 HE2 PHE 22 HE2 PHE 22 -1.715 2.536 5.668 138 HZ PHE 22 HZ PHE 22 -0.766 2.336 7.932 139 H THR 23 H THR 23 -8.915 2.086 8.801 140 HA THR 23 HA THR 23 -10.973 1.605 6.991 141 HB THR 23 HB THR 23 -11.109 3.420 9.406 142 HG1 THR 23 HG1 THR 23 -11.754 0.655 9.301 143 HG21 THR 23 3HG2 THR 23 -13.505 2.439 9.390 144 HG22 THR 23 1HG2 THR 23 -13.171 2.069 7.698 145 HG23 THR 23 2HG2 THR 23 -13.114 3.738 8.264 146 H GLN 24 H GLN 24 -9.547 4.703 7.993 147 HA GLN 24 HA GLN 24 -10.750 5.921 5.596 148 HB2 GLN 24 1HB GLN 24 -10.502 7.021 8.384 149 HB3 GLN 24 2HB GLN 24 -10.671 8.085 6.995 150 HG2 GLN 24 1HG GLN 24 -12.619 5.875 7.555 151 HG3 GLN 24 2HG GLN 24 -12.780 7.477 8.271 152 HE21 GLN 24 1HE2 GLN 24 -14.073 5.699 6.010 153 HE22 GLN 24 2HE2 GLN 24 -14.393 6.869 4.779 154 H ASN 25 H ASN 25 -9.479 7.286 4.394 155 HA ASN 25 HA ASN 25 -6.765 6.865 4.252 156 HB2 ASN 25 1HB ASN 25 -6.693 9.043 2.963 157 HB3 ASN 25 2HB ASN 25 -7.873 7.867 2.393 158 HD21 ASN 25 1HD2 ASN 25 -7.420 11.028 2.993 159 HD22 ASN 25 2HD2 ASN 25 -9.049 11.519 3.289 160 H SER 26 H SER 26 -8.509 9.298 6.107 161 HA SER 26 HA SER 26 -6.677 11.097 6.873 162 HB2 SER 26 1HB SER 26 -9.077 10.630 7.797 163 HB3 SER 26 2HB SER 26 -8.224 9.744 9.061 164 HG SER 26 HG SER 26 -7.401 12.345 8.404 165 H HIS 27 H HIS 27 -6.963 7.878 8.370 166 HA HIS 27 HA HIS 27 -4.814 8.098 10.133 167 HB2 HIS 27 1HB HIS 27 -6.651 6.220 9.776 168 HB3 HIS 27 2HB HIS 27 -5.369 5.467 8.833 169 HD1 HIS 27 HD1 HIS 27 -6.423 4.214 11.463 170 HD2 HIS 27 HD2 HIS 27 -3.088 6.676 11.190 171 HE1 HIS 27 HE1 HIS 27 -5.012 3.658 13.468 172 H LEU 28 H LEU 28 -4.902 7.043 6.759 173 HA LEU 28 HA LEU 28 -2.185 6.259 6.611 174 HB2 LEU 28 1HB LEU 28 -3.628 5.411 4.961 175 HB3 LEU 28 2HB LEU 28 -4.240 7.013 4.558 176 HG LEU 28 HG LEU 28 -1.824 7.467 3.741 177 HD11 LEU 28 1HD1 LEU 28 -1.442 4.781 2.870 178 HD12 LEU 28 2HD1 LEU 28 -1.552 4.803 4.629 179 HD13 LEU 28 3HD1 LEU 28 -0.359 5.809 3.808 180 HD21 LEU 28 3HD2 LEU 28 -3.938 5.833 2.402 181 HD22 LEU 28 1HD2 LEU 28 -2.423 6.176 1.565 182 HD23 LEU 28 2HD2 LEU 28 -3.452 7.503 2.105 183 H HIS 29 H HIS 29 -3.854 9.234 5.594 184 HA HIS 29 HA HIS 29 -1.960 10.722 4.446 185 HB2 HIS 29 1HB HIS 29 -4.057 11.419 6.444 186 HB3 HIS 29 2HB HIS 29 -2.869 12.655 6.041 187 HD1 HIS 29 HD1 HIS 29 -4.261 14.196 4.642 188 HD2 HIS 29 HD2 HIS 29 -4.554 10.236 3.418 189 HE1 HIS 29 HE1 HIS 29 -5.561 14.252 2.490 190 H SER 30 H SER 30 -2.217 10.369 7.981 191 HA SER 30 HA SER 30 0.238 11.770 8.453 192 HB2 SER 30 1HB SER 30 -0.088 10.985 10.814 193 HB3 SER 30 2HB SER 30 -1.472 11.856 10.153 194 HG SER 30 HG SER 30 -2.533 9.921 9.867 195 H HIS 31 H HIS 31 -0.718 8.388 9.082 196 HA HIS 31 HA HIS 31 1.602 7.251 9.812 197 HB2 HIS 31 1HB HIS 31 -0.269 5.827 9.617 198 HB3 HIS 31 2HB HIS 31 -0.494 6.215 7.914 199 HD1 HIS 31 HD1 HIS 31 1.556 4.085 10.208 200 HD2 HIS 31 HD2 HIS 31 1.070 4.738 6.134 201 HE1 HIS 31 HE1 HIS 31 2.785 2.207 9.075 202 H GLN 32 H GLN 32 0.909 8.567 6.676 203 HA GLN 32 HA GLN 32 2.857 7.318 5.126 204 HB2 GLN 32 1HB GLN 32 1.395 9.902 4.993 205 HB3 GLN 32 2HB GLN 32 2.828 9.738 3.988 206 HG2 GLN 32 1HG GLN 32 0.821 7.554 3.923 207 HG3 GLN 32 2HG GLN 32 0.428 9.074 3.123 208 HE21 GLN 32 1HE2 GLN 32 0.722 6.628 1.795 209 HE22 GLN 32 2HE2 GLN 32 2.090 6.738 0.746 210 H ARG 33 H ARG 33 3.085 10.283 7.071 211 HA ARG 33 HA ARG 33 5.661 11.051 6.462 212 HB2 ARG 33 1HB ARG 33 5.658 12.312 8.463 213 HB3 ARG 33 2HB ARG 33 3.979 12.241 7.945 214 HG2 ARG 33 1HG ARG 33 3.349 10.911 9.688 215 HG3 ARG 33 2HG ARG 33 4.947 10.180 9.851 216 HD2 ARG 33 1HD ARG 33 4.637 13.084 10.429 217 HD3 ARG 33 2HD ARG 33 4.044 11.920 11.614 218 HE ARG 33 HE ARG 33 6.804 12.458 10.923 219 HH11 ARG 33 1HH1 ARG 33 4.544 10.316 12.479 220 HH12 ARG 33 2HH1 ARG 33 5.741 9.575 13.489 221 HH21 ARG 33 1HH2 ARG 33 8.390 11.490 12.247 222 HH22 ARG 33 2HH2 ARG 33 7.928 10.244 13.357 223 H VAL 34 H VAL 34 4.627 8.247 8.114 224 HA VAL 34 HA VAL 34 6.824 7.738 9.784 225 HB VAL 34 HB VAL 34 5.054 5.746 8.360 226 HG11 VAL 34 1HG1 VAL 34 6.759 5.362 10.817 227 HG12 VAL 34 2HG1 VAL 34 5.763 4.145 10.017 228 HG13 VAL 34 3HG1 VAL 34 7.184 4.799 9.201 229 HG21 VAL 34 3HG2 VAL 34 3.652 5.773 10.257 230 HG22 VAL 34 1HG2 VAL 34 4.819 6.699 11.202 231 HG23 VAL 34 2HG2 VAL 34 3.955 7.467 9.870 232 H HIS 35 H HIS 35 6.319 7.199 6.354 233 HA HIS 35 HA HIS 35 8.969 5.950 6.148 234 HB2 HIS 35 1HB HIS 35 6.957 6.161 3.918 235 HB3 HIS 35 2HB HIS 35 8.300 5.034 4.075 236 HD1 HIS 35 HD1 HIS 35 7.972 3.042 5.758 237 HD2 HIS 35 HD2 HIS 35 4.589 5.363 5.100 238 HE1 HIS 35 HE1 HIS 35 6.047 1.694 6.655 239 H THR 36 H THR 36 8.112 8.909 6.384 240 HA THR 36 HA THR 36 8.669 10.264 4.015 241 HB THR 36 HB THR 36 7.764 11.297 6.118 242 HG1 THR 36 HG1 THR 36 9.446 13.188 5.790 243 HG21 THR 36 3HG2 THR 36 9.902 10.248 7.369 244 HG22 THR 36 1HG2 THR 36 9.018 11.648 7.976 245 HG23 THR 36 2HG2 THR 36 10.507 11.875 7.058 246 H GLY 37 H GLY 37 10.558 11.317 3.254 247 HA2 GLY 37 1HA GLY 37 12.792 11.475 2.748 248 HA3 GLY 37 2HA GLY 37 13.108 11.047 4.423 249 H GLU 38 H GLU 38 11.467 9.134 1.934 250 HA GLU 38 HA GLU 38 13.712 7.237 1.994 251 HB2 GLU 38 1HB GLU 38 10.778 6.611 2.314 252 HB3 GLU 38 2HB GLU 38 11.973 5.395 1.887 253 HG2 GLU 38 1HG GLU 38 13.171 5.847 3.973 254 HG3 GLU 38 2HG GLU 38 11.954 7.047 4.403 255 H LYS 39 H LYS 39 14.462 6.881 0.023 256 HA LYS 39 HA LYS 39 12.680 6.482 -2.211 257 HB2 LYS 39 1HB LYS 39 14.345 8.943 -1.923 258 HB3 LYS 39 2HB LYS 39 14.176 8.230 -3.522 259 HG2 LYS 39 1HG LYS 39 11.625 8.276 -2.941 260 HG3 LYS 39 2HG LYS 39 12.125 9.519 -1.792 261 HD2 LYS 39 1HD LYS 39 13.070 9.680 -4.618 262 HD3 LYS 39 2HD LYS 39 11.416 10.162 -4.234 263 HE2 LYS 39 1HE LYS 39 12.400 11.646 -2.443 264 HE3 LYS 39 2HE LYS 39 13.980 11.304 -3.146 265 HZ1 LYS 39 3HZ LYS 39 11.688 12.642 -4.473 266 HZ2 LYS 39 1HZ LYS 39 13.101 12.172 -5.277 267 HZ3 LYS 39 2HZ LYS 39 13.173 13.337 -4.053 268 HA PRO 40 HA PRO 40 15.914 3.741 -3.381 269 HB2 PRO 40 1HB PRO 40 15.373 3.495 -6.030 270 HB3 PRO 40 2HB PRO 40 14.378 2.750 -4.773 271 HG2 PRO 40 1HG PRO 40 13.922 5.288 -6.293 272 HG3 PRO 40 2HG PRO 40 12.764 4.014 -5.872 273 HD2 PRO 40 1HD PRO 40 12.941 6.336 -4.490 274 HD3 PRO 40 2HD PRO 40 12.488 4.800 -3.723 275 H SER 41 H SER 41 15.892 6.947 -4.142 276 HA SER 41 HA SER 41 18.244 6.793 -5.893 277 HB2 SER 41 1HB SER 41 17.840 9.270 -6.186 278 HB3 SER 41 2HB SER 41 16.550 8.232 -6.792 279 HG SER 41 HG SER 41 15.584 9.829 -5.609 280 H GLY 42 H GLY 42 19.811 6.274 -4.358 281 HA2 GLY 42 1HA GLY 42 20.201 7.359 -1.857 282 HA3 GLY 42 2HA GLY 42 21.505 6.804 -2.897 283 HA PRO 43 HA PRO 43 20.885 11.647 -3.036 284 HB2 PRO 43 1HB PRO 43 20.742 12.601 -0.499 285 HB3 PRO 43 2HB PRO 43 19.311 12.213 -1.461 286 HG2 PRO 43 1HG PRO 43 20.663 10.593 0.662 287 HG3 PRO 43 2HG PRO 43 18.931 10.863 0.394 288 HD2 PRO 43 1HD PRO 43 20.190 8.597 -0.388 289 HD3 PRO 43 2HD PRO 43 18.815 9.281 -1.279 290 H SER 44 H SER 44 22.408 10.161 -0.173 291 HA SER 44 HA SER 44 24.752 11.844 -0.484 292 HB2 SER 44 1HB SER 44 24.039 9.713 1.542 293 HB3 SER 44 2HB SER 44 25.547 10.627 1.565 294 HG SER 44 HG SER 44 22.969 11.427 2.206 295 H SER 45 H SER 45 26.916 10.562 -0.051 296 HA SER 45 HA SER 45 27.752 9.344 -2.300 297 HB2 SER 45 1HB SER 45 28.613 8.803 0.542 298 HB3 SER 45 2HB SER 45 29.449 8.111 -0.848 299 HG SER 45 HG SER 45 30.035 10.343 0.157 300 H GLY 46 H GLY 46 26.319 7.656 0.480 301 HA2 GLY 46 1HA GLY 46 26.536 5.047 -0.524 302 HA3 GLY 46 2HA GLY 46 25.353 5.583 0.660
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