NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
504585 | 2eme | 10182 | 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 8.482 -10.315 17.310 2 HA2 GLY 1 1HA GLY 1 9.018 -10.739 14.938 3 HA3 GLY 1 2HA GLY 1 8.931 -12.452 15.318 4 H SER 2 H SER 2 6.941 -9.503 15.445 5 HA SER 2 HA SER 2 4.501 -11.037 15.312 6 HB2 SER 2 1HB SER 2 5.205 -8.151 15.572 7 HB3 SER 2 2HB SER 2 3.609 -8.554 14.941 8 HG SER 2 HG SER 2 3.888 -8.328 17.324 9 H SER 3 H SER 3 2.916 -10.818 13.629 10 HA SER 3 HA SER 3 3.507 -9.603 11.133 11 HB2 SER 3 1HB SER 3 3.778 -11.654 9.786 12 HB3 SER 3 2HB SER 3 5.094 -11.461 10.945 13 HG SER 3 HG SER 3 2.870 -12.927 11.762 14 H GLY 4 H GLY 4 1.831 -9.983 9.529 15 HA2 GLY 4 1HA GLY 4 -0.275 -11.206 9.043 16 HA3 GLY 4 2HA GLY 4 -0.646 -11.036 10.752 17 H SER 5 H SER 5 -0.779 -9.580 7.655 18 HA SER 5 HA SER 5 -2.158 -7.262 8.830 19 HB2 SER 5 1HB SER 5 -0.246 -7.210 6.482 20 HB3 SER 5 2HB SER 5 -1.220 -5.843 7.024 21 HG SER 5 HG SER 5 0.061 -5.574 8.703 22 H SER 6 H SER 6 -3.444 -9.575 8.004 23 HA SER 6 HA SER 6 -4.355 -9.402 5.310 24 HB2 SER 6 1HB SER 6 -6.099 -11.039 6.081 25 HB3 SER 6 2HB SER 6 -4.443 -11.536 6.427 26 HG SER 6 HG SER 6 -5.850 -10.084 8.364 27 H GLY 7 H GLY 7 -5.773 -8.025 4.481 28 HA2 GLY 7 1HA GLY 7 -8.253 -7.363 5.503 29 HA3 GLY 7 2HA GLY 7 -7.154 -6.128 6.100 30 H SER 8 H SER 8 -5.455 -5.851 3.927 31 HA SER 8 HA SER 8 -7.058 -4.205 2.227 32 HB2 SER 8 1HB SER 8 -4.131 -4.928 2.259 33 HB3 SER 8 2HB SER 8 -4.828 -3.923 0.988 34 HG SER 8 HG SER 8 -3.933 -2.766 2.832 35 H GLY 9 H GLY 9 -8.136 -4.819 0.480 36 HA2 GLY 9 1HA GLY 9 -7.543 -7.424 -0.715 37 HA3 GLY 9 2HA GLY 9 -8.996 -6.471 -0.976 38 H GLU 10 H GLU 10 -7.929 -7.530 -3.160 39 HA GLU 10 HA GLU 10 -5.891 -6.099 -4.445 40 HB2 GLU 10 1HB GLU 10 -6.734 -7.077 -6.516 41 HB3 GLU 10 2HB GLU 10 -6.703 -8.276 -5.231 42 HG2 GLU 10 1HG GLU 10 -9.127 -7.883 -4.881 43 HG3 GLU 10 2HG GLU 10 -9.112 -6.814 -6.282 44 H LYS 11 H LYS 11 -5.828 -4.069 -5.115 45 HA LYS 11 HA LYS 11 -8.365 -2.662 -5.603 46 HB2 LYS 11 1HB LYS 11 -5.651 -1.455 -5.051 47 HB3 LYS 11 2HB LYS 11 -7.188 -0.603 -5.127 48 HG2 LYS 11 1HG LYS 11 -6.515 -2.716 -3.091 49 HG3 LYS 11 2HG LYS 11 -6.355 -0.978 -2.825 50 HD2 LYS 11 1HD LYS 11 -8.615 -0.647 -2.727 51 HD3 LYS 11 2HD LYS 11 -8.969 -2.002 -3.802 52 HE2 LYS 11 1HE LYS 11 -8.614 -3.581 -2.063 53 HE3 LYS 11 2HE LYS 11 -7.922 -2.355 -1.002 54 HZ1 LYS 11 3HZ LYS 11 -10.045 -1.317 -0.788 55 HZ2 LYS 11 1HZ LYS 11 -10.241 -2.964 -0.456 56 HZ3 LYS 11 2HZ LYS 11 -10.735 -2.337 -1.947 57 HA PRO 12 HA PRO 12 -7.469 -2.199 -9.877 58 HB2 PRO 12 1HB PRO 12 -8.627 0.204 -10.384 59 HB3 PRO 12 2HB PRO 12 -9.559 -1.269 -10.087 60 HG2 PRO 12 1HG PRO 12 -8.896 0.966 -8.208 61 HG3 PRO 12 2HG PRO 12 -10.432 0.106 -8.427 62 HD2 PRO 12 1HD PRO 12 -8.730 -0.446 -6.394 63 HD3 PRO 12 2HD PRO 12 -9.756 -1.685 -7.144 64 H TYR 13 H TYR 13 -6.444 0.239 -7.614 65 HA TYR 13 HA TYR 13 -4.557 1.328 -9.588 66 HB2 TYR 13 1HB TYR 13 -5.356 2.472 -6.904 67 HB3 TYR 13 2HB TYR 13 -4.329 3.249 -8.104 68 HD1 TYR 13 HD1 TYR 13 -5.308 4.057 -10.232 69 HD2 TYR 13 HD2 TYR 13 -7.737 2.508 -7.101 70 HE1 TYR 13 HE1 TYR 13 -7.288 5.087 -11.266 71 HE2 TYR 13 HE2 TYR 13 -9.724 3.532 -8.127 72 HH TYR 13 HH TYR 13 -10.527 4.525 -9.993 73 H VAL 14 H VAL 14 -3.142 -0.493 -9.401 74 HA VAL 14 HA VAL 14 -1.668 -0.624 -6.854 75 HB VAL 14 HB VAL 14 -2.620 -2.766 -7.427 76 HG11 VAL 14 1HG1 VAL 14 -2.988 -2.575 -9.764 77 HG12 VAL 14 2HG1 VAL 14 -1.267 -2.355 -10.085 78 HG13 VAL 14 3HG1 VAL 14 -1.870 -3.919 -9.535 79 HG21 VAL 14 3HG2 VAL 14 -0.227 -3.899 -8.052 80 HG22 VAL 14 1HG2 VAL 14 0.279 -2.329 -7.427 81 HG23 VAL 14 2HG2 VAL 14 -0.708 -3.399 -6.431 82 H CYS 15 H CYS 15 0.443 -0.124 -6.797 83 HA CYS 15 HA CYS 15 1.637 1.179 -9.030 84 HB2 CYS 15 1HB CYS 15 2.220 1.986 -6.870 85 HB3 CYS 15 2HB CYS 15 2.680 0.380 -6.315 86 H ASP 16 H ASP 16 3.571 0.591 -10.131 87 HA ASP 16 HA ASP 16 3.853 -2.315 -10.430 88 HB2 ASP 16 1HB ASP 16 3.300 -0.795 -12.414 89 HB3 ASP 16 2HB ASP 16 4.961 -0.221 -12.295 90 H TYR 17 H TYR 17 5.709 0.638 -9.902 91 HA TYR 17 HA TYR 17 8.288 -0.192 -10.074 92 HB2 TYR 17 1HB TYR 17 7.310 2.078 -9.290 93 HB3 TYR 17 2HB TYR 17 7.417 1.392 -7.672 94 HD1 TYR 17 HD2 TYR 17 9.875 0.052 -7.466 95 HD2 TYR 17 HD1 TYR 17 9.016 3.561 -9.715 96 HE1 TYR 17 HE2 TYR 17 12.243 0.705 -7.342 97 HE2 TYR 17 HE1 TYR 17 11.382 4.222 -9.598 98 HH TYR 17 HH TYR 17 13.786 2.360 -9.032 99 H CYS 18 H CYS 18 6.412 -0.364 -7.041 100 HA CYS 18 HA CYS 18 8.241 -2.460 -6.106 101 HB2 CYS 18 1HB CYS 18 7.313 -1.999 -3.867 102 HB3 CYS 18 2HB CYS 18 7.991 -0.552 -4.607 103 H GLY 19 H GLY 19 4.783 -1.727 -6.433 104 HA2 GLY 19 1HA GLY 19 3.357 -3.500 -7.334 105 HA3 GLY 19 2HA GLY 19 4.276 -4.636 -6.358 106 H LYS 20 H LYS 20 3.067 -1.486 -5.329 107 HA LYS 20 HA LYS 20 1.673 -2.783 -3.127 108 HB2 LYS 20 1HB LYS 20 3.178 -0.741 -2.866 109 HB3 LYS 20 2HB LYS 20 1.893 0.181 -3.638 110 HG2 LYS 20 1HG LYS 20 0.467 -0.045 -1.845 111 HG3 LYS 20 2HG LYS 20 1.270 -1.502 -1.255 112 HD2 LYS 20 1HD LYS 20 3.188 -0.183 -0.549 113 HD3 LYS 20 2HD LYS 20 2.442 1.280 -1.196 114 HE2 LYS 20 1HE LYS 20 0.920 1.420 0.505 115 HE3 LYS 20 2HE LYS 20 0.904 -0.322 0.780 116 HZ1 LYS 20 3HZ LYS 20 3.459 0.789 1.350 117 HZ2 LYS 20 1HZ LYS 20 2.437 -0.118 2.349 118 HZ3 LYS 20 2HZ LYS 20 2.254 1.561 2.253 119 H ALA 21 H ALA 21 -0.526 -2.413 -2.637 120 HA ALA 21 HA ALA 21 -2.153 -1.775 -5.002 121 HB1 ALA 21 3HB ALA 21 -3.796 -2.955 -3.073 122 HB2 ALA 21 1HB ALA 21 -3.165 -3.696 -4.544 123 HB3 ALA 21 2HB ALA 21 -2.283 -3.860 -3.025 124 H PHE 22 H PHE 22 -3.667 -0.196 -4.954 125 HA PHE 22 HA PHE 22 -4.257 1.112 -2.398 126 HB2 PHE 22 1HB PHE 22 -3.597 2.687 -4.888 127 HB3 PHE 22 2HB PHE 22 -3.841 3.304 -3.257 128 HD1 PHE 22 HD1 PHE 22 -1.537 1.537 -5.493 129 HD2 PHE 22 HD2 PHE 22 -2.097 3.198 -1.614 130 HE1 PHE 22 HE1 PHE 22 0.882 1.371 -5.076 131 HE2 PHE 22 HE2 PHE 22 0.321 3.036 -1.191 132 HZ PHE 22 HZ PHE 22 1.814 2.122 -2.924 133 H GLY 23 H GLY 23 -6.354 1.592 -2.144 134 HA2 GLY 23 1HA GLY 23 -8.244 0.773 -4.117 135 HA3 GLY 23 2HA GLY 23 -8.612 1.562 -2.590 136 H LEU 24 H LEU 24 -7.128 3.930 -2.969 137 HA LEU 24 HA LEU 24 -8.719 5.192 -5.100 138 HB2 LEU 24 1HB LEU 24 -9.087 5.852 -2.675 139 HB3 LEU 24 2HB LEU 24 -7.485 6.584 -2.738 140 HG LEU 24 HG LEU 24 -8.515 7.859 -4.802 141 HD11 LEU 24 1HD1 LEU 24 -10.952 8.406 -4.028 142 HD12 LEU 24 2HD1 LEU 24 -10.873 6.791 -3.325 143 HD13 LEU 24 3HD1 LEU 24 -10.632 7.011 -5.058 144 HD21 LEU 24 3HD2 LEU 24 -9.609 9.351 -2.774 145 HD22 LEU 24 1HD2 LEU 24 -7.924 9.395 -3.291 146 HD23 LEU 24 2HD2 LEU 24 -8.404 8.375 -1.934 147 H SER 25 H SER 25 -7.754 6.505 -6.590 148 HA SER 25 HA SER 25 -5.143 6.046 -7.360 149 HB2 SER 25 1HB SER 25 -5.376 8.011 -8.820 150 HB3 SER 25 2HB SER 25 -6.841 7.029 -8.844 151 HG SER 25 HG SER 25 -7.905 8.657 -8.061 152 H ALA 26 H ALA 26 -6.420 8.758 -5.458 153 HA ALA 26 HA ALA 26 -4.188 10.323 -5.192 154 HB1 ALA 26 3HB ALA 26 -6.561 10.614 -4.216 155 HB2 ALA 26 1HB ALA 26 -5.911 9.780 -2.804 156 HB3 ALA 26 2HB ALA 26 -5.192 11.299 -3.341 157 H GLU 27 H GLU 27 -5.017 7.441 -3.294 158 HA GLU 27 HA GLU 27 -2.820 7.558 -1.538 159 HB2 GLU 27 1HB GLU 27 -4.600 5.307 -2.446 160 HB3 GLU 27 2HB GLU 27 -3.278 5.039 -1.319 161 HG2 GLU 27 1HG GLU 27 -5.460 7.048 -0.845 162 HG3 GLU 27 2HG GLU 27 -5.542 5.376 -0.293 163 H LEU 28 H LEU 28 -3.222 6.167 -4.738 164 HA LEU 28 HA LEU 28 -0.766 4.732 -4.761 165 HB2 LEU 28 1HB LEU 28 -2.440 4.038 -6.275 166 HB3 LEU 28 2HB LEU 28 -2.636 5.667 -6.919 167 HG LEU 28 HG LEU 28 -0.441 5.504 -7.994 168 HD11 LEU 28 1HD1 LEU 28 0.869 4.100 -6.715 169 HD12 LEU 28 2HD1 LEU 28 0.478 3.078 -8.098 170 HD13 LEU 28 3HD1 LEU 28 -0.391 2.874 -6.577 171 HD21 LEU 28 3HD2 LEU 28 -1.046 3.891 -9.708 172 HD22 LEU 28 1HD2 LEU 28 -2.462 4.816 -9.206 173 HD23 LEU 28 2HD2 LEU 28 -2.238 3.164 -8.629 174 H VAL 29 H VAL 29 -1.754 7.895 -6.033 175 HA VAL 29 HA VAL 29 0.673 8.587 -7.245 176 HB VAL 29 HB VAL 29 -1.378 10.414 -5.986 177 HG11 VAL 29 1HG1 VAL 29 0.831 10.995 -7.955 178 HG12 VAL 29 2HG1 VAL 29 -0.447 12.126 -7.504 179 HG13 VAL 29 3HG1 VAL 29 0.716 11.580 -6.295 180 HG21 VAL 29 3HG2 VAL 29 -1.875 10.667 -8.562 181 HG22 VAL 29 1HG2 VAL 29 -1.175 9.049 -8.622 182 HG23 VAL 29 2HG2 VAL 29 -2.591 9.360 -7.619 183 H ARG 30 H ARG 30 -0.570 9.639 -4.067 184 HA ARG 30 HA ARG 30 1.672 10.980 -3.180 185 HB2 ARG 30 1HB ARG 30 0.789 10.808 -0.990 186 HB3 ARG 30 2HB ARG 30 -0.602 10.828 -2.066 187 HG2 ARG 30 1HG ARG 30 -0.653 8.333 -1.909 188 HG3 ARG 30 2HG ARG 30 0.591 8.452 -0.663 189 HD2 ARG 30 1HD ARG 30 -2.133 9.742 -0.553 190 HD3 ARG 30 2HD ARG 30 -1.667 8.265 0.290 191 HE ARG 30 HE ARG 30 0.150 9.989 1.207 192 HH11 ARG 30 1HH1 ARG 30 -3.301 10.277 0.848 193 HH12 ARG 30 2HH1 ARG 30 -3.482 11.361 2.187 194 HH21 ARG 30 1HH2 ARG 30 -0.075 11.416 2.973 195 HH22 ARG 30 2HH2 ARG 30 -1.646 12.009 3.394 196 H HIS 31 H HIS 31 1.052 7.538 -3.278 197 HA HIS 31 HA HIS 31 3.195 6.747 -1.593 198 HB2 HIS 31 1HB HIS 31 1.664 5.043 -1.832 199 HB3 HIS 31 2HB HIS 31 1.394 5.380 -3.540 200 HD1 HIS 31 HD1 HIS 31 3.795 3.625 -1.234 201 HD2 HIS 31 HD2 HIS 31 2.973 3.943 -5.294 202 HE1 HIS 31 HE1 HIS 31 5.183 1.845 -2.342 203 H GLN 32 H GLN 32 2.859 6.743 -5.143 204 HA GLN 32 HA GLN 32 5.254 5.817 -5.962 205 HB2 GLN 32 1HB GLN 32 3.727 8.193 -7.019 206 HB3 GLN 32 2HB GLN 32 5.129 7.519 -7.840 207 HG2 GLN 32 1HG GLN 32 3.923 5.325 -7.898 208 HG3 GLN 32 2HG GLN 32 2.496 6.174 -7.305 209 HE21 GLN 32 1HE2 GLN 32 2.046 4.981 -9.543 210 HE22 GLN 32 2HE2 GLN 32 2.077 6.046 -10.903 211 H ARG 33 H ARG 33 4.707 8.762 -4.229 212 HA ARG 33 HA ARG 33 6.881 10.316 -4.809 213 HB2 ARG 33 1HB ARG 33 5.565 9.767 -2.150 214 HB3 ARG 33 2HB ARG 33 6.814 10.987 -2.358 215 HG2 ARG 33 1HG ARG 33 5.317 11.962 -4.180 216 HG3 ARG 33 2HG ARG 33 4.052 10.924 -3.518 217 HD2 ARG 33 1HD ARG 33 4.499 11.967 -1.282 218 HD3 ARG 33 2HD ARG 33 5.564 13.109 -2.099 219 HE ARG 33 HE ARG 33 3.197 13.287 -3.449 220 HH11 ARG 33 1HH1 ARG 33 4.179 13.645 -0.129 221 HH12 ARG 33 2HH1 ARG 33 2.946 14.801 0.248 222 HH21 ARG 33 1HH2 ARG 33 1.568 14.809 -2.966 223 HH22 ARG 33 2HH2 ARG 33 1.461 15.462 -1.366 224 H ILE 34 H ILE 34 6.780 7.594 -2.524 225 HA ILE 34 HA ILE 34 9.338 7.695 -1.521 226 HB ILE 34 HB ILE 34 9.188 5.340 -1.065 227 HG12 ILE 34 1HG1 ILE 34 6.748 5.155 -2.823 228 HG13 ILE 34 2HG1 ILE 34 8.361 4.820 -3.443 229 HG21 ILE 34 1HG2 ILE 34 6.494 5.441 -0.514 230 HG22 ILE 34 2HG2 ILE 34 7.785 6.068 0.509 231 HG23 ILE 34 3HG2 ILE 34 6.950 7.142 -0.613 232 HD11 ILE 34 3HD1 ILE 34 8.607 2.930 -2.121 233 HD12 ILE 34 1HD1 ILE 34 7.322 3.417 -1.016 234 HD13 ILE 34 2HD1 ILE 34 6.924 2.861 -2.642 235 H HIS 35 H HIS 35 8.285 6.685 -4.687 236 HA HIS 35 HA HIS 35 10.821 5.502 -5.394 237 HB2 HIS 35 1HB HIS 35 8.455 6.224 -7.136 238 HB3 HIS 35 2HB HIS 35 9.833 5.243 -7.628 239 HD1 HIS 35 HD1 HIS 35 10.087 3.264 -5.386 240 HD2 HIS 35 HD2 HIS 35 6.412 4.472 -6.902 241 HE1 HIS 35 HE1 HIS 35 8.478 1.424 -4.794 242 H THR 36 H THR 36 9.265 8.600 -5.662 243 HA THR 36 HA THR 36 11.537 9.601 -7.248 244 HB THR 36 HB THR 36 10.056 11.544 -7.796 245 HG1 THR 36 HG1 THR 36 8.594 10.798 -5.893 246 HG21 THR 36 3HG2 THR 36 8.506 9.207 -8.720 247 HG22 THR 36 1HG2 THR 36 10.241 9.153 -9.029 248 HG23 THR 36 2HG2 THR 36 9.277 10.495 -9.646 249 H GLY 37 H GLY 37 12.984 10.125 -5.652 250 HA2 GLY 37 1HA GLY 37 12.048 12.018 -3.589 251 HA3 GLY 37 2HA GLY 37 13.425 10.943 -3.401 252 H GLU 38 H GLU 38 12.407 14.043 -4.265 253 HA GLU 38 HA GLU 38 15.149 14.794 -4.893 254 HB2 GLU 38 1HB GLU 38 12.872 14.955 -6.799 255 HB3 GLU 38 2HB GLU 38 13.987 16.314 -6.758 256 HG2 GLU 38 1HG GLU 38 14.853 13.460 -7.135 257 HG3 GLU 38 2HG GLU 38 14.501 14.565 -8.463 258 H LYS 39 H LYS 39 15.666 16.877 -4.312 259 HA LYS 39 HA LYS 39 15.537 18.749 -3.015 260 HB2 LYS 39 1HB LYS 39 12.927 18.898 -4.524 261 HB3 LYS 39 2HB LYS 39 13.521 20.201 -3.503 262 HG2 LYS 39 1HG LYS 39 15.202 20.758 -4.950 263 HG3 LYS 39 2HG LYS 39 15.309 19.131 -5.625 264 HD2 LYS 39 1HD LYS 39 14.316 20.273 -7.361 265 HD3 LYS 39 2HD LYS 39 12.901 19.660 -6.503 266 HE2 LYS 39 1HE LYS 39 12.681 21.809 -5.347 267 HE3 LYS 39 2HE LYS 39 14.091 22.417 -6.212 268 HZ1 LYS 39 3HZ LYS 39 11.860 23.048 -7.147 269 HZ2 LYS 39 1HZ LYS 39 11.672 21.430 -7.607 270 HZ3 LYS 39 2HZ LYS 39 12.940 22.350 -8.246 271 HA PRO 40 HA PRO 40 12.639 16.543 -0.001 272 HB2 PRO 40 1HB PRO 40 14.565 15.579 1.651 273 HB3 PRO 40 2HB PRO 40 13.957 14.679 0.257 274 HG2 PRO 40 1HG PRO 40 16.450 16.316 0.514 275 HG3 PRO 40 2HG PRO 40 16.225 14.733 -0.254 276 HD2 PRO 40 1HD PRO 40 16.348 17.036 -1.673 277 HD3 PRO 40 2HD PRO 40 15.362 15.652 -2.184 278 H SER 41 H SER 41 11.974 18.592 0.689 279 HA SER 41 HA SER 41 13.751 20.220 2.297 280 HB2 SER 41 1HB SER 41 11.750 21.729 2.468 281 HB3 SER 41 2HB SER 41 12.261 21.397 0.813 282 HG SER 41 HG SER 41 9.884 21.145 1.631 283 H GLY 42 H GLY 42 14.149 18.882 4.090 284 HA2 GLY 42 1HA GLY 42 13.409 19.042 6.456 285 HA3 GLY 42 2HA GLY 42 11.823 18.548 5.883 286 HA PRO 43 HA PRO 43 14.820 14.901 6.870 287 HB2 PRO 43 1HB PRO 43 14.400 14.558 9.530 288 HB3 PRO 43 2HB PRO 43 15.706 15.560 8.885 289 HG2 PRO 43 1HG PRO 43 13.029 16.387 9.940 290 HG3 PRO 43 2HG PRO 43 14.618 17.123 10.219 291 HD2 PRO 43 1HD PRO 43 12.840 18.127 8.441 292 HD3 PRO 43 2HD PRO 43 14.596 18.239 8.203 293 H SER 44 H SER 44 13.145 13.909 5.609 294 HA SER 44 HA SER 44 11.403 12.238 7.208 295 HB2 SER 44 1HB SER 44 10.226 13.998 5.043 296 HB3 SER 44 2HB SER 44 9.355 12.827 6.034 297 HG SER 44 HG SER 44 9.396 14.169 7.689 298 H SER 45 H SER 45 12.143 10.339 6.487 299 HA SER 45 HA SER 45 11.503 9.421 3.897 300 HB2 SER 45 1HB SER 45 13.718 9.119 2.945 301 HB3 SER 45 2HB SER 45 13.469 10.828 3.301 302 HG SER 45 HG SER 45 15.530 9.690 3.990 303 H GLY 46 H GLY 46 10.995 7.373 4.268 304 HA2 GLY 46 1HA GLY 46 12.836 5.567 5.532 305 HA3 GLY 46 2HA GLY 46 11.441 5.922 6.540 Start of MODEL 2 1 H1 GLY 1 H GLY 1 8.409 -13.635 6.264 2 HA2 GLY 1 1HA GLY 1 7.713 -12.101 3.936 3 HA3 GLY 1 2HA GLY 1 8.756 -13.465 3.561 4 H SER 2 H SER 2 5.649 -12.528 3.580 5 HA SER 2 HA SER 2 4.677 -15.265 4.081 6 HB2 SER 2 1HB SER 2 2.529 -14.305 4.775 7 HB3 SER 2 2HB SER 2 3.839 -13.686 5.781 8 HG SER 2 HG SER 2 3.594 -11.743 4.937 9 H SER 3 H SER 3 4.386 -16.168 2.147 10 HA SER 3 HA SER 3 3.189 -14.550 0.001 11 HB2 SER 3 1HB SER 3 4.061 -16.378 -1.509 12 HB3 SER 3 2HB SER 3 5.307 -15.443 -0.683 13 HG SER 3 HG SER 3 4.491 -18.089 -0.274 14 H GLY 4 H GLY 4 1.022 -14.765 0.437 15 HA2 GLY 4 1HA GLY 4 -0.037 -17.521 0.288 16 HA3 GLY 4 2HA GLY 4 -0.750 -16.288 1.317 17 H SER 5 H SER 5 -2.275 -17.666 -0.521 18 HA SER 5 HA SER 5 -2.538 -16.532 -3.049 19 HB2 SER 5 1HB SER 5 -4.716 -17.520 -3.129 20 HB3 SER 5 2HB SER 5 -3.704 -18.601 -2.173 21 HG SER 5 HG SER 5 -5.116 -18.358 -0.651 22 H SER 6 H SER 6 -3.028 -14.546 -3.672 23 HA SER 6 HA SER 6 -3.555 -12.395 -2.075 24 HB2 SER 6 1HB SER 6 -4.339 -12.909 -4.943 25 HB3 SER 6 2HB SER 6 -4.609 -11.354 -4.158 26 HG SER 6 HG SER 6 -2.551 -11.707 -5.369 27 H GLY 7 H GLY 7 -5.942 -14.498 -3.650 28 HA2 GLY 7 1HA GLY 7 -8.215 -14.701 -3.353 29 HA3 GLY 7 2HA GLY 7 -7.829 -14.477 -1.654 30 H SER 8 H SER 8 -9.820 -13.397 -1.340 31 HA SER 8 HA SER 8 -10.762 -11.216 -2.774 32 HB2 SER 8 1HB SER 8 -11.888 -12.541 -0.864 33 HB3 SER 8 2HB SER 8 -11.071 -11.412 0.216 34 HG SER 8 HG SER 8 -13.328 -11.049 -1.121 35 H GLY 9 H GLY 9 -9.348 -9.637 -3.337 36 HA2 GLY 9 1HA GLY 9 -8.816 -7.506 -1.686 37 HA3 GLY 9 2HA GLY 9 -7.415 -8.556 -1.524 38 H GLU 10 H GLU 10 -9.474 -7.248 -4.129 39 HA GLU 10 HA GLU 10 -7.019 -6.803 -5.695 40 HB2 GLU 10 1HB GLU 10 -9.863 -7.282 -6.588 41 HB3 GLU 10 2HB GLU 10 -8.583 -6.762 -7.675 42 HG2 GLU 10 1HG GLU 10 -7.311 -8.820 -6.955 43 HG3 GLU 10 2HG GLU 10 -8.801 -9.356 -6.181 44 H LYS 11 H LYS 11 -6.663 -4.831 -6.673 45 HA LYS 11 HA LYS 11 -8.613 -2.694 -6.248 46 HB2 LYS 11 1HB LYS 11 -5.761 -2.653 -5.261 47 HB3 LYS 11 2HB LYS 11 -6.726 -1.197 -5.462 48 HG2 LYS 11 1HG LYS 11 -8.211 -1.809 -3.758 49 HG3 LYS 11 2HG LYS 11 -7.658 -3.486 -3.763 50 HD2 LYS 11 1HD LYS 11 -5.470 -2.747 -2.914 51 HD3 LYS 11 2HD LYS 11 -6.059 -1.083 -2.876 52 HE2 LYS 11 1HE LYS 11 -7.359 -3.344 -1.369 53 HE3 LYS 11 2HE LYS 11 -6.114 -2.306 -0.676 54 HZ1 LYS 11 3HZ LYS 11 -7.636 -0.778 -0.239 55 HZ2 LYS 11 1HZ LYS 11 -8.843 -1.828 -0.792 56 HZ3 LYS 11 2HZ LYS 11 -8.131 -0.724 -1.856 57 HA PRO 12 HA PRO 12 -7.409 -1.582 -10.334 58 HB2 PRO 12 1HB PRO 12 -8.248 0.999 -10.345 59 HB3 PRO 12 2HB PRO 12 -9.360 -0.373 -10.419 60 HG2 PRO 12 1HG PRO 12 -8.577 1.306 -8.068 61 HG3 PRO 12 2HG PRO 12 -10.181 0.714 -8.534 62 HD2 PRO 12 1HD PRO 12 -8.696 -0.470 -6.605 63 HD3 PRO 12 2HD PRO 12 -9.804 -1.382 -7.651 64 H TYR 13 H TYR 13 -6.524 0.611 -7.691 65 HA TYR 13 HA TYR 13 -4.309 1.683 -9.253 66 HB2 TYR 13 1HB TYR 13 -4.981 2.389 -6.402 67 HB3 TYR 13 2HB TYR 13 -4.093 3.347 -7.582 68 HD1 TYR 13 HD1 TYR 13 -5.291 4.507 -9.394 69 HD2 TYR 13 HD2 TYR 13 -7.381 2.395 -6.349 70 HE1 TYR 13 HE1 TYR 13 -7.367 5.669 -10.020 71 HE2 TYR 13 HE2 TYR 13 -9.462 3.550 -6.967 72 HH TYR 13 HH TYR 13 -10.454 4.860 -8.507 73 H VAL 14 H VAL 14 -2.624 0.324 -9.355 74 HA VAL 14 HA VAL 14 -1.461 -0.582 -6.815 75 HB VAL 14 HB VAL 14 -2.558 -2.541 -7.662 76 HG11 VAL 14 1HG1 VAL 14 -2.098 -3.441 -9.896 77 HG12 VAL 14 2HG1 VAL 14 -2.846 -1.845 -9.977 78 HG13 VAL 14 3HG1 VAL 14 -1.113 -2.024 -10.259 79 HG21 VAL 14 3HG2 VAL 14 -0.476 -3.066 -6.681 80 HG22 VAL 14 1HG2 VAL 14 -0.543 -3.994 -8.179 81 HG23 VAL 14 2HG2 VAL 14 0.418 -2.517 -8.099 82 H CYS 15 H CYS 15 0.563 0.093 -6.638 83 HA CYS 15 HA CYS 15 1.946 1.349 -8.772 84 HB2 CYS 15 1HB CYS 15 2.395 2.121 -6.563 85 HB3 CYS 15 2HB CYS 15 2.793 0.500 -6.004 86 H ASP 16 H ASP 16 3.454 0.609 -10.154 87 HA ASP 16 HA ASP 16 3.895 -2.264 -10.245 88 HB2 ASP 16 1HB ASP 16 4.913 -0.200 -12.199 89 HB3 ASP 16 2HB ASP 16 4.698 -1.928 -12.468 90 H TYR 17 H TYR 17 5.638 0.674 -9.555 91 HA TYR 17 HA TYR 17 8.262 -0.060 -9.860 92 HB2 TYR 17 1HB TYR 17 7.166 2.138 -8.935 93 HB3 TYR 17 2HB TYR 17 7.452 1.391 -7.367 94 HD1 TYR 17 HD2 TYR 17 9.942 0.365 -7.158 95 HD2 TYR 17 HD1 TYR 17 8.790 3.576 -9.702 96 HE1 TYR 17 HE2 TYR 17 12.269 1.159 -7.200 97 HE2 TYR 17 HE1 TYR 17 11.115 4.378 -9.751 98 HH TYR 17 HH TYR 17 13.730 2.510 -8.503 99 H CYS 18 H CYS 18 6.250 -0.603 -6.972 100 HA CYS 18 HA CYS 18 8.198 -2.635 -6.102 101 HB2 CYS 18 1HB CYS 18 7.319 -2.274 -3.819 102 HB3 CYS 18 2HB CYS 18 8.007 -0.808 -4.508 103 H GLY 19 H GLY 19 4.725 -1.882 -6.220 104 HA2 GLY 19 1HA GLY 19 3.296 -3.644 -7.202 105 HA3 GLY 19 2HA GLY 19 4.214 -4.794 -6.241 106 H LYS 20 H LYS 20 2.889 -1.646 -5.293 107 HA LYS 20 HA LYS 20 1.478 -2.990 -3.102 108 HB2 LYS 20 1HB LYS 20 2.610 -0.269 -3.508 109 HB3 LYS 20 2HB LYS 20 1.186 -0.406 -2.485 110 HG2 LYS 20 1HG LYS 20 2.294 -1.768 -0.932 111 HG3 LYS 20 2HG LYS 20 3.616 -2.110 -2.051 112 HD2 LYS 20 1HD LYS 20 4.109 0.392 -1.965 113 HD3 LYS 20 2HD LYS 20 3.026 0.442 -0.572 114 HE2 LYS 20 1HE LYS 20 4.435 -1.305 0.503 115 HE3 LYS 20 2HE LYS 20 5.556 -1.177 -0.852 116 HZ1 LYS 20 3HZ LYS 20 5.622 1.292 -0.246 117 HZ2 LYS 20 1HZ LYS 20 6.454 0.211 0.755 118 HZ3 LYS 20 2HZ LYS 20 4.951 0.822 1.234 119 H ALA 21 H ALA 21 -0.700 -2.912 -2.864 120 HA ALA 21 HA ALA 21 -2.229 -1.906 -5.136 121 HB1 ALA 21 3HB ALA 21 -3.522 -3.350 -2.881 122 HB2 ALA 21 1HB ALA 21 -3.852 -3.426 -4.612 123 HB3 ALA 21 2HB ALA 21 -2.440 -4.248 -3.946 124 H PHE 22 H PHE 22 -4.057 -0.557 -4.899 125 HA PHE 22 HA PHE 22 -4.518 0.725 -2.335 126 HB2 PHE 22 1HB PHE 22 -3.695 2.340 -4.757 127 HB3 PHE 22 2HB PHE 22 -4.174 2.988 -3.192 128 HD1 PHE 22 HD2 PHE 22 -2.713 2.672 -1.226 129 HD2 PHE 22 HD1 PHE 22 -1.503 1.526 -5.143 130 HE1 PHE 22 HE2 PHE 22 -0.373 2.583 -0.473 131 HE2 PHE 22 HE1 PHE 22 0.839 1.435 -4.396 132 HZ PHE 22 HZ PHE 22 1.407 1.964 -2.058 133 H GLY 23 H GLY 23 -6.622 1.131 -2.067 134 HA2 GLY 23 1HA GLY 23 -8.442 0.600 -4.244 135 HA3 GLY 23 2HA GLY 23 -8.878 0.967 -2.582 136 H LEU 24 H LEU 24 -6.685 3.214 -3.778 137 HA LEU 24 HA LEU 24 -8.752 4.977 -4.855 138 HB2 LEU 24 1HB LEU 24 -7.184 5.414 -2.360 139 HB3 LEU 24 2HB LEU 24 -7.575 6.802 -3.373 140 HG LEU 24 HG LEU 24 -10.021 5.816 -3.161 141 HD11 LEU 24 1HD1 LEU 24 -8.692 4.877 -0.623 142 HD12 LEU 24 2HD1 LEU 24 -9.321 3.836 -1.899 143 HD13 LEU 24 3HD1 LEU 24 -10.422 4.852 -0.969 144 HD21 LEU 24 3HD2 LEU 24 -10.444 7.415 -1.469 145 HD22 LEU 24 1HD2 LEU 24 -9.097 8.045 -2.418 146 HD23 LEU 24 2HD2 LEU 24 -8.797 7.301 -0.847 147 H SER 25 H SER 25 -7.878 6.861 -5.952 148 HA SER 25 HA SER 25 -5.497 6.197 -7.418 149 HB2 SER 25 1HB SER 25 -7.511 7.264 -8.458 150 HB3 SER 25 2HB SER 25 -7.139 8.736 -7.561 151 HG SER 25 HG SER 25 -5.469 7.461 -9.472 152 H ALA 26 H ALA 26 -6.462 8.876 -5.282 153 HA ALA 26 HA ALA 26 -4.072 10.295 -5.309 154 HB1 ALA 26 3HB ALA 26 -5.115 10.531 -2.711 155 HB2 ALA 26 1HB ALA 26 -5.352 11.621 -4.077 156 HB3 ALA 26 2HB ALA 26 -6.495 10.309 -3.786 157 H GLU 27 H GLU 27 -5.050 7.539 -3.328 158 HA GLU 27 HA GLU 27 -2.960 7.522 -1.496 159 HB2 GLU 27 1HB GLU 27 -4.785 5.454 -2.615 160 HB3 GLU 27 2HB GLU 27 -3.374 4.898 -1.726 161 HG2 GLU 27 1HG GLU 27 -5.287 6.914 -0.598 162 HG3 GLU 27 2HG GLU 27 -5.527 5.177 -0.422 163 H LEU 28 H LEU 28 -3.160 5.821 -4.619 164 HA LEU 28 HA LEU 28 -0.593 4.704 -4.552 165 HB2 LEU 28 1HB LEU 28 -2.215 3.890 -6.103 166 HB3 LEU 28 2HB LEU 28 -2.368 5.476 -6.857 167 HG LEU 28 HG LEU 28 0.016 5.223 -7.623 168 HD11 LEU 28 1HD1 LEU 28 0.880 2.903 -7.713 169 HD12 LEU 28 2HD1 LEU 28 -0.429 2.410 -6.639 170 HD13 LEU 28 3HD1 LEU 28 0.788 3.555 -6.077 171 HD21 LEU 28 3HD2 LEU 28 -2.382 3.957 -8.603 172 HD22 LEU 28 1HD2 LEU 28 -0.945 3.055 -9.087 173 HD23 LEU 28 2HD2 LEU 28 -1.091 4.765 -9.495 174 H VAL 29 H VAL 29 -1.734 7.683 -6.137 175 HA VAL 29 HA VAL 29 0.629 8.550 -7.254 176 HB VAL 29 HB VAL 29 -1.576 10.191 -6.006 177 HG11 VAL 29 1HG1 VAL 29 0.874 11.013 -7.517 178 HG12 VAL 29 2HG1 VAL 29 -0.604 11.972 -7.608 179 HG13 VAL 29 3HG1 VAL 29 0.182 11.707 -6.051 180 HG21 VAL 29 3HG2 VAL 29 -1.801 10.561 -8.654 181 HG22 VAL 29 1HG2 VAL 29 -1.120 8.934 -8.640 182 HG23 VAL 29 2HG2 VAL 29 -2.627 9.267 -7.786 183 H ARG 30 H ARG 30 -0.623 9.565 -4.067 184 HA ARG 30 HA ARG 30 1.561 11.009 -3.210 185 HB2 ARG 30 1HB ARG 30 -0.515 9.411 -1.752 186 HB3 ARG 30 2HB ARG 30 0.799 10.165 -0.861 187 HG2 ARG 30 1HG ARG 30 0.089 12.319 -2.100 188 HG3 ARG 30 2HG ARG 30 -1.416 11.447 -2.399 189 HD2 ARG 30 1HD ARG 30 -1.957 12.449 -0.426 190 HD3 ARG 30 2HD ARG 30 -1.226 10.971 0.197 191 HE ARG 30 HE ARG 30 0.586 13.202 -0.140 192 HH11 ARG 30 1HH1 ARG 30 -1.543 11.470 2.003 193 HH12 ARG 30 2HH1 ARG 30 -0.794 12.072 3.445 194 HH21 ARG 30 1HH2 ARG 30 1.580 14.002 1.751 195 HH22 ARG 30 2HH2 ARG 30 0.981 13.513 3.300 196 H HIS 31 H HIS 31 1.039 7.524 -3.087 197 HA HIS 31 HA HIS 31 3.310 6.899 -1.521 198 HB2 HIS 31 1HB HIS 31 1.821 5.140 -1.586 199 HB3 HIS 31 2HB HIS 31 1.462 5.366 -3.295 200 HD1 HIS 31 HD1 HIS 31 3.947 3.757 -0.992 201 HD2 HIS 31 HD2 HIS 31 3.089 3.952 -5.053 202 HE1 HIS 31 HE1 HIS 31 5.365 1.979 -2.065 203 H GLN 32 H GLN 32 2.776 6.780 -5.041 204 HA GLN 32 HA GLN 32 5.111 5.848 -5.993 205 HB2 GLN 32 1HB GLN 32 3.451 8.162 -6.953 206 HB3 GLN 32 2HB GLN 32 4.887 7.650 -7.829 207 HG2 GLN 32 1HG GLN 32 3.789 5.307 -7.763 208 HG3 GLN 32 2HG GLN 32 2.310 6.202 -7.416 209 HE21 GLN 32 1HE2 GLN 32 2.184 4.802 -9.605 210 HE22 GLN 32 2HE2 GLN 32 2.366 5.768 -11.025 211 H ARG 33 H ARG 33 4.684 8.816 -4.260 212 HA ARG 33 HA ARG 33 6.863 10.320 -4.984 213 HB2 ARG 33 1HB ARG 33 5.502 9.908 -2.339 214 HB3 ARG 33 2HB ARG 33 6.901 10.965 -2.469 215 HG2 ARG 33 1HG ARG 33 5.665 12.210 -4.266 216 HG3 ARG 33 2HG ARG 33 4.244 11.254 -3.841 217 HD2 ARG 33 1HD ARG 33 3.992 12.281 -1.807 218 HD3 ARG 33 2HD ARG 33 5.707 12.666 -1.669 219 HE ARG 33 HE ARG 33 5.242 14.688 -2.599 220 HH11 ARG 33 1HH1 ARG 33 2.773 12.440 -3.583 221 HH12 ARG 33 2HH1 ARG 33 1.849 13.628 -4.441 222 HH21 ARG 33 1HH2 ARG 33 4.035 16.262 -3.726 223 HH22 ARG 33 2HH2 ARG 33 2.569 15.802 -4.523 224 H ILE 34 H ILE 34 6.777 7.633 -2.668 225 HA ILE 34 HA ILE 34 9.363 7.722 -1.717 226 HB ILE 34 HB ILE 34 9.184 5.382 -1.204 227 HG12 ILE 34 1HG1 ILE 34 6.686 5.171 -2.867 228 HG13 ILE 34 2HG1 ILE 34 8.269 4.856 -3.568 229 HG21 ILE 34 1HG2 ILE 34 6.546 5.490 -0.542 230 HG22 ILE 34 2HG2 ILE 34 7.847 6.246 0.375 231 HG23 ILE 34 3HG2 ILE 34 6.922 7.196 -0.787 232 HD11 ILE 34 3HD1 ILE 34 7.032 2.838 -2.790 233 HD12 ILE 34 1HD1 ILE 34 8.641 3.031 -2.096 234 HD13 ILE 34 2HD1 ILE 34 7.214 3.435 -1.141 235 H HIS 35 H HIS 35 8.218 6.715 -4.844 236 HA HIS 35 HA HIS 35 10.809 5.590 -5.570 237 HB2 HIS 35 1HB HIS 35 8.299 5.865 -7.237 238 HB3 HIS 35 2HB HIS 35 9.735 4.936 -7.659 239 HD1 HIS 35 HD1 HIS 35 10.285 3.119 -5.486 240 HD2 HIS 35 HD2 HIS 35 6.373 4.199 -6.373 241 HE1 HIS 35 HE1 HIS 35 8.847 1.306 -4.501 242 H THR 36 H THR 36 10.331 8.495 -5.012 243 HA THR 36 HA THR 36 11.762 9.498 -7.324 244 HB THR 36 HB THR 36 10.142 11.558 -7.296 245 HG1 THR 36 HG1 THR 36 8.255 9.538 -6.683 246 HG21 THR 36 3HG2 THR 36 10.444 9.335 -8.934 247 HG22 THR 36 1HG2 THR 36 9.599 10.829 -9.338 248 HG23 THR 36 2HG2 THR 36 8.702 9.457 -8.684 249 H GLY 37 H GLY 37 13.418 10.612 -6.538 250 HA2 GLY 37 1HA GLY 37 14.134 12.631 -5.372 251 HA3 GLY 37 2HA GLY 37 12.981 12.231 -4.107 252 H GLU 38 H GLU 38 13.767 11.291 -2.345 253 HA GLU 38 HA GLU 38 16.391 9.964 -2.543 254 HB2 GLU 38 1HB GLU 38 16.036 12.166 -1.152 255 HB3 GLU 38 2HB GLU 38 15.351 11.066 0.037 256 HG2 GLU 38 1HG GLU 38 17.467 9.764 -0.041 257 HG3 GLU 38 2HG GLU 38 18.139 11.011 -1.090 258 H LYS 39 H LYS 39 16.621 7.943 -1.749 259 HA LYS 39 HA LYS 39 14.309 6.751 -0.366 260 HB2 LYS 39 1HB LYS 39 15.960 5.670 -2.632 261 HB3 LYS 39 2HB LYS 39 15.109 4.584 -1.541 262 HG2 LYS 39 1HG LYS 39 12.993 5.686 -2.115 263 HG3 LYS 39 2HG LYS 39 13.860 6.734 -3.240 264 HD2 LYS 39 1HD LYS 39 12.943 4.993 -4.549 265 HD3 LYS 39 2HD LYS 39 14.660 4.618 -4.382 266 HE2 LYS 39 1HE LYS 39 14.151 3.034 -2.602 267 HE3 LYS 39 2HE LYS 39 12.438 3.436 -2.715 268 HZ1 LYS 39 3HZ LYS 39 14.112 1.910 -4.592 269 HZ2 LYS 39 1HZ LYS 39 12.749 2.728 -5.170 270 HZ3 LYS 39 2HZ LYS 39 12.579 1.540 -3.979 271 HA PRO 40 HA PRO 40 18.033 6.260 2.309 272 HB2 PRO 40 1HB PRO 40 16.685 6.671 4.629 273 HB3 PRO 40 2HB PRO 40 17.329 7.991 3.645 274 HG2 PRO 40 1HG PRO 40 14.537 6.921 3.784 275 HG3 PRO 40 2HG PRO 40 15.088 8.606 3.731 276 HD2 PRO 40 1HD PRO 40 14.146 7.311 1.547 277 HD3 PRO 40 2HD PRO 40 15.401 8.562 1.447 278 H SER 41 H SER 41 14.888 4.801 2.181 279 HA SER 41 HA SER 41 14.961 2.883 4.139 280 HB2 SER 41 1HB SER 41 13.569 1.482 2.612 281 HB3 SER 41 2HB SER 41 13.019 3.155 2.712 282 HG SER 41 HG SER 41 14.475 3.393 0.755 283 H GLY 42 H GLY 42 15.535 0.623 4.120 284 HA2 GLY 42 1HA GLY 42 17.940 0.117 2.482 285 HA3 GLY 42 2HA GLY 42 17.708 -0.500 4.111 286 HA PRO 43 HA PRO 43 16.309 -4.268 2.338 287 HB2 PRO 43 1HB PRO 43 14.914 -5.254 4.448 288 HB3 PRO 43 2HB PRO 43 16.680 -5.206 4.402 289 HG2 PRO 43 1HG PRO 43 14.768 -3.333 5.743 290 HG3 PRO 43 2HG PRO 43 16.292 -4.003 6.354 291 HD2 PRO 43 1HD PRO 43 16.101 -1.495 5.350 292 HD3 PRO 43 2HD PRO 43 17.573 -2.476 5.195 293 H SER 44 H SER 44 14.048 -1.991 3.735 294 HA SER 44 HA SER 44 11.590 -2.979 3.353 295 HB2 SER 44 1HB SER 44 11.859 -0.690 4.039 296 HB3 SER 44 2HB SER 44 12.583 -0.255 2.491 297 HG SER 44 HG SER 44 10.654 -0.256 1.565 298 H SER 45 H SER 45 13.681 -1.808 0.743 299 HA SER 45 HA SER 45 12.117 -1.856 -1.444 300 HB2 SER 45 1HB SER 45 14.054 -2.608 -2.754 301 HB3 SER 45 2HB SER 45 14.545 -1.446 -1.521 302 HG SER 45 HG SER 45 15.028 -3.393 -0.216 303 H GLY 46 H GLY 46 13.590 -4.771 -0.017 304 HA2 GLY 46 1HA GLY 46 12.811 -6.748 -1.672 305 HA3 GLY 46 2HA GLY 46 12.732 -6.922 0.075 Start of MODEL 3 1 H1 GLY 1 H GLY 1 2.037 -21.046 6.567 2 HA2 GLY 1 1HA GLY 1 2.353 -21.052 4.284 3 HA3 GLY 1 2HA GLY 1 2.364 -22.809 4.342 4 H SER 2 H SER 2 0.042 -23.688 4.951 5 HA SER 2 HA SER 2 -1.621 -23.047 2.756 6 HB2 SER 2 1HB SER 2 -1.673 -25.281 3.645 7 HB3 SER 2 2HB SER 2 -2.131 -24.691 5.243 8 HG SER 2 HG SER 2 -3.778 -24.050 3.079 9 H SER 3 H SER 3 -3.562 -21.958 2.639 10 HA SER 3 HA SER 3 -4.461 -20.513 5.027 11 HB2 SER 3 1HB SER 3 -3.899 -19.250 2.334 12 HB3 SER 3 2HB SER 3 -4.733 -18.444 3.663 13 HG SER 3 HG SER 3 -2.237 -19.599 4.164 14 H GLY 4 H GLY 4 -6.648 -19.631 4.815 15 HA2 GLY 4 1HA GLY 4 -8.286 -21.385 3.112 16 HA3 GLY 4 2HA GLY 4 -8.832 -20.585 4.579 17 H SER 5 H SER 5 -10.434 -19.267 4.000 18 HA SER 5 HA SER 5 -9.981 -17.482 1.698 19 HB2 SER 5 1HB SER 5 -12.421 -17.438 1.377 20 HB3 SER 5 2HB SER 5 -11.796 -19.083 1.265 21 HG SER 5 HG SER 5 -12.748 -19.594 3.117 22 H SER 6 H SER 6 -9.439 -15.546 2.460 23 HA SER 6 HA SER 6 -11.247 -14.035 4.048 24 HB2 SER 6 1HB SER 6 -10.136 -15.458 5.802 25 HB3 SER 6 2HB SER 6 -8.610 -14.681 5.382 26 HG SER 6 HG SER 6 -10.078 -13.800 7.174 27 H GLY 7 H GLY 7 -10.730 -11.826 4.101 28 HA2 GLY 7 1HA GLY 7 -8.834 -10.188 3.806 29 HA3 GLY 7 2HA GLY 7 -8.467 -11.097 2.348 30 H SER 8 H SER 8 -8.995 -8.319 2.426 31 HA SER 8 HA SER 8 -11.664 -7.697 1.746 32 HB2 SER 8 1HB SER 8 -10.122 -5.959 2.466 33 HB3 SER 8 2HB SER 8 -9.086 -6.259 1.070 34 HG SER 8 HG SER 8 -10.895 -4.498 1.127 35 H GLY 9 H GLY 9 -8.790 -8.276 -0.277 36 HA2 GLY 9 1HA GLY 9 -9.587 -9.805 -2.240 37 HA3 GLY 9 2HA GLY 9 -10.517 -8.371 -2.647 38 H GLU 10 H GLU 10 -9.551 -6.717 -3.713 39 HA GLU 10 HA GLU 10 -6.720 -6.355 -3.787 40 HB2 GLU 10 1HB GLU 10 -6.312 -6.906 -6.098 41 HB3 GLU 10 2HB GLU 10 -6.976 -8.319 -5.289 42 HG2 GLU 10 1HG GLU 10 -8.752 -6.444 -6.795 43 HG3 GLU 10 2HG GLU 10 -7.837 -7.698 -7.631 44 H LYS 11 H LYS 11 -6.179 -4.345 -4.505 45 HA LYS 11 HA LYS 11 -8.389 -2.550 -5.089 46 HB2 LYS 11 1HB LYS 11 -5.490 -1.779 -4.820 47 HB3 LYS 11 2HB LYS 11 -6.911 -0.772 -4.573 48 HG2 LYS 11 1HG LYS 11 -6.292 -3.139 -2.832 49 HG3 LYS 11 2HG LYS 11 -5.670 -1.521 -2.501 50 HD2 LYS 11 1HD LYS 11 -7.587 -1.471 -1.252 51 HD3 LYS 11 2HD LYS 11 -8.212 -0.864 -2.788 52 HE2 LYS 11 1HE LYS 11 -8.649 -3.396 -3.270 53 HE3 LYS 11 2HE LYS 11 -8.564 -3.544 -1.515 54 HZ1 LYS 11 3HZ LYS 11 -10.207 -1.451 -1.798 55 HZ2 LYS 11 1HZ LYS 11 -10.732 -3.051 -1.633 56 HZ3 LYS 11 2HZ LYS 11 -10.616 -2.353 -3.170 57 HA PRO 12 HA PRO 12 -7.697 -2.269 -9.420 58 HB2 PRO 12 1HB PRO 12 -8.533 0.272 -9.878 59 HB3 PRO 12 2HB PRO 12 -9.644 -1.054 -9.516 60 HG2 PRO 12 1HG PRO 12 -8.565 1.065 -7.697 61 HG3 PRO 12 2HG PRO 12 -10.217 0.430 -7.819 62 HD2 PRO 12 1HD PRO 12 -8.494 -0.356 -5.884 63 HD3 PRO 12 2HD PRO 12 -9.726 -1.439 -6.563 64 H TYR 13 H TYR 13 -6.531 0.482 -7.494 65 HA TYR 13 HA TYR 13 -4.539 1.139 -9.500 66 HB2 TYR 13 1HB TYR 13 -4.924 2.374 -6.769 67 HB3 TYR 13 2HB TYR 13 -4.018 3.046 -8.120 68 HD1 TYR 13 HD1 TYR 13 -5.171 4.057 -10.012 69 HD2 TYR 13 HD2 TYR 13 -7.347 2.467 -6.720 70 HE1 TYR 13 HE1 TYR 13 -7.185 5.242 -10.779 71 HE2 TYR 13 HE2 TYR 13 -9.368 3.646 -7.478 72 HH TYR 13 HH TYR 13 -10.304 4.766 -9.215 73 H VAL 14 H VAL 14 -2.978 -0.398 -9.563 74 HA VAL 14 HA VAL 14 -1.596 -1.025 -7.035 75 HB VAL 14 HB VAL 14 -1.750 -2.666 -9.568 76 HG11 VAL 14 1HG1 VAL 14 -0.636 -3.924 -7.183 77 HG12 VAL 14 2HG1 VAL 14 -0.063 -3.948 -8.852 78 HG13 VAL 14 3HG1 VAL 14 0.345 -2.594 -7.798 79 HG21 VAL 14 3HG2 VAL 14 -3.389 -3.869 -8.620 80 HG22 VAL 14 1HG2 VAL 14 -2.628 -3.829 -7.030 81 HG23 VAL 14 2HG2 VAL 14 -3.606 -2.467 -7.574 82 H CYS 15 H CYS 15 0.246 0.048 -6.824 83 HA CYS 15 HA CYS 15 1.558 1.568 -8.677 84 HB2 CYS 15 1HB CYS 15 1.997 1.397 -6.172 85 HB3 CYS 15 2HB CYS 15 3.031 0.022 -6.545 86 H ASP 16 H ASP 16 2.913 1.252 -10.341 87 HA ASP 16 HA ASP 16 3.542 -1.516 -11.060 88 HB2 ASP 16 1HB ASP 16 2.367 -0.089 -12.720 89 HB3 ASP 16 2HB ASP 16 3.758 0.991 -12.739 90 H TYR 17 H TYR 17 4.977 0.645 -9.234 91 HA TYR 17 HA TYR 17 7.644 0.454 -10.427 92 HB2 TYR 17 1HB TYR 17 6.580 2.615 -9.404 93 HB3 TYR 17 2HB TYR 17 7.060 1.903 -7.868 94 HD1 TYR 17 HD2 TYR 17 9.540 1.219 -7.628 95 HD2 TYR 17 HD1 TYR 17 8.111 3.860 -10.642 96 HE1 TYR 17 HE2 TYR 17 11.817 2.102 -7.925 97 HE2 TYR 17 HE1 TYR 17 10.384 4.750 -10.948 98 HH TYR 17 HH TYR 17 12.890 4.180 -8.766 99 H CYS 18 H CYS 18 5.878 -0.367 -7.471 100 HA CYS 18 HA CYS 18 8.096 -2.163 -6.734 101 HB2 CYS 18 1HB CYS 18 7.364 -1.918 -4.396 102 HB3 CYS 18 2HB CYS 18 7.809 -0.368 -5.102 103 H GLY 19 H GLY 19 4.566 -1.755 -6.627 104 HA2 GLY 19 1HA GLY 19 3.249 -3.629 -7.547 105 HA3 GLY 19 2HA GLY 19 4.341 -4.702 -6.684 106 H LYS 20 H LYS 20 2.661 -1.743 -5.653 107 HA LYS 20 HA LYS 20 1.624 -3.240 -3.351 108 HB2 LYS 20 1HB LYS 20 2.324 -0.388 -3.843 109 HB3 LYS 20 2HB LYS 20 1.024 -0.722 -2.707 110 HG2 LYS 20 1HG LYS 20 2.774 -2.399 -1.696 111 HG3 LYS 20 2HG LYS 20 3.926 -1.334 -2.506 112 HD2 LYS 20 1HD LYS 20 3.143 0.562 -1.283 113 HD3 LYS 20 2HD LYS 20 1.782 -0.352 -0.628 114 HE2 LYS 20 1HE LYS 20 3.447 -0.168 1.080 115 HE3 LYS 20 2HE LYS 20 3.421 -1.838 0.518 116 HZ1 LYS 20 3HZ LYS 20 5.556 0.047 0.466 117 HZ2 LYS 20 1HZ LYS 20 5.266 -0.588 -1.075 118 HZ3 LYS 20 2HZ LYS 20 5.596 -1.626 0.219 119 H ALA 21 H ALA 21 -0.526 -1.902 -2.566 120 HA ALA 21 HA ALA 21 -2.337 -1.715 -4.869 121 HB1 ALA 21 3HB ALA 21 -2.352 -3.766 -2.825 122 HB2 ALA 21 1HB ALA 21 -3.883 -2.894 -2.896 123 HB3 ALA 21 2HB ALA 21 -3.246 -3.677 -4.342 124 H PHE 22 H PHE 22 -3.959 -0.226 -4.681 125 HA PHE 22 HA PHE 22 -4.407 1.080 -2.111 126 HB2 PHE 22 1HB PHE 22 -3.582 2.593 -4.598 127 HB3 PHE 22 2HB PHE 22 -4.118 3.328 -3.090 128 HD1 PHE 22 HD2 PHE 22 -2.733 3.005 -1.024 129 HD2 PHE 22 HD1 PHE 22 -1.355 1.927 -4.904 130 HE1 PHE 22 HE2 PHE 22 -0.417 2.990 -0.194 131 HE2 PHE 22 HE1 PHE 22 0.963 1.910 -4.080 132 HZ PHE 22 HZ PHE 22 1.435 2.442 -1.722 133 H GLY 23 H GLY 23 -6.497 1.549 -1.807 134 HA2 GLY 23 1HA GLY 23 -8.414 0.845 -3.809 135 HA3 GLY 23 2HA GLY 23 -8.764 1.518 -2.224 136 H LEU 24 H LEU 24 -6.846 3.785 -2.927 137 HA LEU 24 HA LEU 24 -8.732 5.287 -4.623 138 HB2 LEU 24 1HB LEU 24 -7.326 5.987 -2.101 139 HB3 LEU 24 2HB LEU 24 -7.568 7.264 -3.291 140 HG LEU 24 HG LEU 24 -9.339 7.396 -1.703 141 HD11 LEU 24 1HD1 LEU 24 -9.755 7.266 -4.358 142 HD12 LEU 24 2HD1 LEU 24 -11.020 7.628 -3.184 143 HD13 LEU 24 3HD1 LEU 24 -10.842 5.990 -3.811 144 HD21 LEU 24 3HD2 LEU 24 -9.564 5.435 -0.571 145 HD22 LEU 24 1HD2 LEU 24 -9.383 4.445 -2.020 146 HD23 LEU 24 2HD2 LEU 24 -10.913 5.259 -1.694 147 H SER 25 H SER 25 -7.924 6.593 -6.221 148 HA SER 25 HA SER 25 -5.498 5.902 -7.416 149 HB2 SER 25 1HB SER 25 -7.146 6.861 -8.818 150 HB3 SER 25 2HB SER 25 -7.330 8.271 -7.774 151 HG SER 25 HG SER 25 -5.360 7.690 -9.663 152 H ALA 26 H ALA 26 -6.314 8.967 -5.779 153 HA ALA 26 HA ALA 26 -3.867 10.194 -5.836 154 HB1 ALA 26 3HB ALA 26 -4.642 11.618 -4.197 155 HB2 ALA 26 1HB ALA 26 -6.147 10.956 -4.834 156 HB3 ALA 26 2HB ALA 26 -5.477 10.334 -3.325 157 H GLU 27 H GLU 27 -5.029 7.911 -3.365 158 HA GLU 27 HA GLU 27 -2.884 7.929 -1.645 159 HB2 GLU 27 1HB GLU 27 -4.769 5.744 -2.476 160 HB3 GLU 27 2HB GLU 27 -3.480 5.425 -1.324 161 HG2 GLU 27 1HG GLU 27 -5.784 7.326 -1.035 162 HG3 GLU 27 2HG GLU 27 -5.428 5.892 -0.074 163 H LEU 28 H LEU 28 -3.186 6.308 -4.748 164 HA LEU 28 HA LEU 28 -0.761 4.815 -4.504 165 HB2 LEU 28 1HB LEU 28 -2.386 3.943 -5.969 166 HB3 LEU 28 2HB LEU 28 -2.572 5.485 -6.803 167 HG LEU 28 HG LEU 28 -0.379 5.211 -7.829 168 HD11 LEU 28 1HD1 LEU 28 1.080 3.497 -7.396 169 HD12 LEU 28 2HD1 LEU 28 -0.186 2.417 -6.814 170 HD13 LEU 28 3HD1 LEU 28 0.379 3.741 -5.796 171 HD21 LEU 28 3HD2 LEU 28 -0.978 3.581 -9.408 172 HD22 LEU 28 1HD2 LEU 28 -2.510 4.200 -8.792 173 HD23 LEU 28 2HD2 LEU 28 -1.895 2.647 -8.224 174 H VAL 29 H VAL 29 -1.679 7.803 -6.187 175 HA VAL 29 HA VAL 29 0.766 8.330 -7.426 176 HB VAL 29 HB VAL 29 -1.101 10.439 -6.344 177 HG11 VAL 29 1HG1 VAL 29 -0.258 11.375 -8.703 178 HG12 VAL 29 2HG1 VAL 29 0.607 11.667 -7.192 179 HG13 VAL 29 3HG1 VAL 29 1.136 10.382 -8.279 180 HG21 VAL 29 3HG2 VAL 29 -1.338 8.689 -8.773 181 HG22 VAL 29 1HG2 VAL 29 -2.539 9.010 -7.522 182 HG23 VAL 29 2HG2 VAL 29 -2.118 10.268 -8.683 183 H ARG 30 H ARG 30 -0.446 9.413 -4.260 184 HA ARG 30 HA ARG 30 1.828 10.899 -3.539 185 HB2 ARG 30 1HB ARG 30 -0.491 9.726 -2.088 186 HB3 ARG 30 2HB ARG 30 0.900 10.221 -1.133 187 HG2 ARG 30 1HG ARG 30 -0.668 12.021 -1.192 188 HG3 ARG 30 2HG ARG 30 0.737 12.473 -2.160 189 HD2 ARG 30 1HD ARG 30 -1.546 11.151 -3.530 190 HD3 ARG 30 2HD ARG 30 -1.738 12.831 -3.031 191 HE ARG 30 HE ARG 30 -0.127 11.845 -5.181 192 HH11 ARG 30 1HH1 ARG 30 -0.468 14.396 -2.837 193 HH12 ARG 30 2HH1 ARG 30 0.409 15.556 -3.779 194 HH21 ARG 30 1HH2 ARG 30 1.029 13.363 -6.431 195 HH22 ARG 30 2HH2 ARG 30 1.259 14.968 -5.823 196 H HIS 31 H HIS 31 1.094 7.491 -3.344 197 HA HIS 31 HA HIS 31 3.133 6.759 -1.524 198 HB2 HIS 31 1HB HIS 31 1.534 5.102 -1.767 199 HB3 HIS 31 2HB HIS 31 1.445 5.297 -3.515 200 HD1 HIS 31 HD1 HIS 31 3.659 3.778 -0.857 201 HD2 HIS 31 HD2 HIS 31 3.031 3.589 -4.959 202 HE1 HIS 31 HE1 HIS 31 5.063 1.854 -1.664 203 H GLN 32 H GLN 32 3.021 6.967 -5.054 204 HA GLN 32 HA GLN 32 5.530 5.845 -5.589 205 HB2 GLN 32 1HB GLN 32 4.048 7.981 -7.132 206 HB3 GLN 32 2HB GLN 32 5.393 7.030 -7.746 207 HG2 GLN 32 1HG GLN 32 3.956 4.986 -7.263 208 HG3 GLN 32 2HG GLN 32 2.618 6.119 -7.076 209 HE21 GLN 32 1HE2 GLN 32 3.344 3.981 -9.093 210 HE22 GLN 32 2HE2 GLN 32 3.155 4.765 -10.621 211 H ARG 33 H ARG 33 4.761 8.703 -3.992 212 HA ARG 33 HA ARG 33 6.823 10.426 -4.814 213 HB2 ARG 33 1HB ARG 33 5.399 10.206 -2.157 214 HB3 ARG 33 2HB ARG 33 6.474 11.526 -2.597 215 HG2 ARG 33 1HG ARG 33 3.980 10.805 -4.117 216 HG3 ARG 33 2HG ARG 33 4.058 12.038 -2.857 217 HD2 ARG 33 1HD ARG 33 4.322 13.275 -4.800 218 HD3 ARG 33 2HD ARG 33 5.985 13.022 -4.271 219 HE ARG 33 HE ARG 33 5.260 10.950 -6.017 220 HH11 ARG 33 1HH1 ARG 33 5.900 14.372 -6.044 221 HH12 ARG 33 2HH1 ARG 33 6.450 14.388 -7.687 222 HH21 ARG 33 1HH2 ARG 33 5.982 10.958 -8.181 223 HH22 ARG 33 2HH2 ARG 33 6.495 12.446 -8.902 224 H ILE 34 H ILE 34 6.793 7.680 -2.684 225 HA ILE 34 HA ILE 34 9.301 8.267 -1.420 226 HB ILE 34 HB ILE 34 9.111 6.204 -0.316 227 HG12 ILE 34 1HG1 ILE 34 7.104 5.344 -2.411 228 HG13 ILE 34 2HG1 ILE 34 8.785 4.827 -2.351 229 HG21 ILE 34 1HG2 ILE 34 7.365 6.900 0.860 230 HG22 ILE 34 2HG2 ILE 34 6.884 7.932 -0.486 231 HG23 ILE 34 3HG2 ILE 34 6.264 6.286 -0.373 232 HD11 ILE 34 3HD1 ILE 34 8.443 3.537 -0.448 233 HD12 ILE 34 1HD1 ILE 34 6.937 4.360 -0.046 234 HD13 ILE 34 2HD1 ILE 34 6.999 3.257 -1.420 235 H HIS 35 H HIS 35 8.328 6.843 -4.384 236 HA HIS 35 HA HIS 35 10.718 5.286 -4.780 237 HB2 HIS 35 1HB HIS 35 8.463 6.070 -6.631 238 HB3 HIS 35 2HB HIS 35 9.821 5.068 -7.131 239 HD1 HIS 35 HD1 HIS 35 9.923 3.365 -4.458 240 HD2 HIS 35 HD2 HIS 35 6.553 4.084 -6.780 241 HE1 HIS 35 HE1 HIS 35 8.336 1.485 -3.940 242 H THR 36 H THR 36 9.728 8.539 -5.317 243 HA THR 36 HA THR 36 12.156 9.029 -6.915 244 HB THR 36 HB THR 36 11.027 11.110 -7.704 245 HG1 THR 36 HG1 THR 36 8.720 11.181 -7.369 246 HG21 THR 36 3HG2 THR 36 10.993 9.241 -9.182 247 HG22 THR 36 1HG2 THR 36 9.367 9.922 -9.184 248 HG23 THR 36 2HG2 THR 36 9.708 8.457 -8.263 249 H GLY 37 H GLY 37 12.301 8.839 -4.121 250 HA2 GLY 37 1HA GLY 37 13.268 9.966 -2.368 251 HA3 GLY 37 2HA GLY 37 13.600 11.274 -3.493 252 H GLU 38 H GLU 38 12.896 11.690 -0.813 253 HA GLU 38 HA GLU 38 10.270 12.981 -1.145 254 HB2 GLU 38 1HB GLU 38 10.302 10.950 0.400 255 HB3 GLU 38 2HB GLU 38 11.290 11.919 1.485 256 HG2 GLU 38 1HG GLU 38 9.478 13.600 1.563 257 HG3 GLU 38 2HG GLU 38 8.486 12.526 0.578 258 H LYS 39 H LYS 39 11.447 14.869 -1.793 259 HA LYS 39 HA LYS 39 12.922 16.195 0.380 260 HB2 LYS 39 1HB LYS 39 12.981 16.538 -2.612 261 HB3 LYS 39 2HB LYS 39 13.646 17.754 -1.529 262 HG2 LYS 39 1HG LYS 39 15.369 16.388 -0.835 263 HG3 LYS 39 2HG LYS 39 14.512 14.909 -1.274 264 HD2 LYS 39 1HD LYS 39 16.107 15.065 -2.944 265 HD3 LYS 39 2HD LYS 39 14.705 15.828 -3.698 266 HE2 LYS 39 1HE LYS 39 16.749 17.435 -2.200 267 HE3 LYS 39 2HE LYS 39 16.985 17.001 -3.892 268 HZ1 LYS 39 3HZ LYS 39 14.398 18.021 -3.608 269 HZ2 LYS 39 1HZ LYS 39 15.697 18.690 -4.460 270 HZ3 LYS 39 2HZ LYS 39 15.454 19.093 -2.836 271 HA PRO 40 HA PRO 40 8.868 18.391 0.272 272 HB2 PRO 40 1HB PRO 40 8.762 18.774 2.958 273 HB3 PRO 40 2HB PRO 40 8.197 17.293 2.176 274 HG2 PRO 40 1HG PRO 40 10.797 17.831 3.560 275 HG3 PRO 40 2HG PRO 40 9.752 16.401 3.657 276 HD2 PRO 40 1HD PRO 40 11.983 16.475 2.123 277 HD3 PRO 40 2HD PRO 40 10.547 15.531 1.676 278 H SER 41 H SER 41 12.029 19.105 1.487 279 HA SER 41 HA SER 41 11.698 21.898 0.857 280 HB2 SER 41 1HB SER 41 12.374 21.097 3.698 281 HB3 SER 41 2HB SER 41 12.346 22.742 3.064 282 HG SER 41 HG SER 41 10.169 20.965 3.408 283 H GLY 42 H GLY 42 13.429 22.195 -0.382 284 HA2 GLY 42 1HA GLY 42 16.026 21.200 0.618 285 HA3 GLY 42 2HA GLY 42 15.586 21.111 -1.081 286 HA PRO 43 HA PRO 43 16.384 25.763 0.114 287 HB2 PRO 43 1HB PRO 43 17.994 26.093 2.275 288 HB3 PRO 43 2HB PRO 43 16.231 26.049 2.388 289 HG2 PRO 43 1HG PRO 43 18.218 23.876 2.928 290 HG3 PRO 43 2HG PRO 43 16.774 24.327 3.853 291 HD2 PRO 43 1HD PRO 43 16.812 22.228 2.143 292 HD3 PRO 43 2HD PRO 43 15.355 23.202 2.427 293 H SER 44 H SER 44 18.504 23.094 0.093 294 HA SER 44 HA SER 44 20.999 24.354 -0.174 295 HB2 SER 44 1HB SER 44 20.139 21.755 -1.466 296 HB3 SER 44 2HB SER 44 21.788 22.256 -1.089 297 HG SER 44 HG SER 44 19.941 22.195 1.001 298 H SER 45 H SER 45 18.788 23.143 -2.695 299 HA SER 45 HA SER 45 20.025 23.689 -4.990 300 HB2 SER 45 1HB SER 45 17.789 24.513 -5.900 301 HB3 SER 45 2HB SER 45 17.772 22.940 -5.103 302 HG SER 45 HG SER 45 16.848 25.424 -4.126 303 H GLY 46 H GLY 46 18.709 26.142 -2.823 304 HA2 GLY 46 1HA GLY 46 20.079 28.188 -4.458 305 HA3 GLY 46 2HA GLY 46 18.547 28.488 -3.651 Start of MODEL 4 1 H1 GLY 1 H GLY 1 5.068 -15.035 12.156 2 HA2 GLY 1 1HA GLY 1 4.474 -12.367 12.461 3 HA3 GLY 1 2HA GLY 1 3.588 -13.448 11.396 4 H SER 2 H SER 2 1.821 -11.923 11.965 5 HA SER 2 HA SER 2 0.526 -12.752 14.480 6 HB2 SER 2 1HB SER 2 0.812 -10.059 13.228 7 HB3 SER 2 2HB SER 2 -0.690 -10.417 14.081 8 HG SER 2 HG SER 2 1.560 -9.653 15.145 9 H SER 3 H SER 3 0.204 -14.220 12.160 10 HA SER 3 HA SER 3 -1.333 -15.029 10.678 11 HB2 SER 3 1HB SER 3 -2.421 -15.154 13.086 12 HB3 SER 3 2HB SER 3 -3.535 -13.969 12.403 13 HG SER 3 HG SER 3 -3.481 -15.697 10.569 14 H GLY 4 H GLY 4 -0.414 -12.500 9.964 15 HA2 GLY 4 1HA GLY 4 -2.640 -10.792 9.306 16 HA3 GLY 4 2HA GLY 4 -0.969 -10.570 8.808 17 H SER 5 H SER 5 -3.949 -12.321 8.112 18 HA SER 5 HA SER 5 -3.003 -13.447 5.664 19 HB2 SER 5 1HB SER 5 -5.805 -13.079 6.746 20 HB3 SER 5 2HB SER 5 -5.419 -13.974 5.277 21 HG SER 5 HG SER 5 -5.605 -15.169 7.373 22 H SER 6 H SER 6 -3.157 -12.707 3.612 23 HA SER 6 HA SER 6 -4.731 -10.337 3.016 24 HB2 SER 6 1HB SER 6 -2.796 -9.150 2.012 25 HB3 SER 6 2HB SER 6 -2.623 -9.361 3.755 26 HG SER 6 HG SER 6 -0.927 -10.090 1.901 27 H GLY 7 H GLY 7 -5.856 -10.961 1.296 28 HA2 GLY 7 1HA GLY 7 -5.061 -11.299 -1.228 29 HA3 GLY 7 2HA GLY 7 -4.742 -12.897 -0.570 30 H SER 8 H SER 8 -7.400 -10.546 -0.210 31 HA SER 8 HA SER 8 -9.265 -12.731 -0.868 32 HB2 SER 8 1HB SER 8 -9.714 -12.085 1.363 33 HB3 SER 8 2HB SER 8 -9.539 -10.370 0.989 34 HG SER 8 HG SER 8 -11.467 -10.453 -0.151 35 H GLY 9 H GLY 9 -8.847 -9.200 -1.114 36 HA2 GLY 9 1HA GLY 9 -10.492 -9.290 -3.568 37 HA3 GLY 9 2HA GLY 9 -10.443 -7.913 -2.478 38 H GLU 10 H GLU 10 -10.023 -7.149 -4.891 39 HA GLU 10 HA GLU 10 -7.111 -6.794 -5.092 40 HB2 GLU 10 1HB GLU 10 -8.055 -8.429 -6.798 41 HB3 GLU 10 2HB GLU 10 -8.903 -7.059 -7.502 42 HG2 GLU 10 1HG GLU 10 -6.949 -6.051 -8.223 43 HG3 GLU 10 2HG GLU 10 -5.947 -6.954 -7.089 44 H LYS 11 H LYS 11 -6.419 -4.806 -5.976 45 HA LYS 11 HA LYS 11 -8.501 -2.720 -6.010 46 HB2 LYS 11 1HB LYS 11 -5.608 -2.434 -5.181 47 HB3 LYS 11 2HB LYS 11 -6.819 -1.158 -5.166 48 HG2 LYS 11 1HG LYS 11 -7.149 -3.673 -3.566 49 HG3 LYS 11 2HG LYS 11 -6.260 -2.278 -2.951 50 HD2 LYS 11 1HD LYS 11 -8.149 -0.953 -2.847 51 HD3 LYS 11 2HD LYS 11 -9.006 -1.900 -4.066 52 HE2 LYS 11 1HE LYS 11 -8.802 -3.787 -2.229 53 HE3 LYS 11 2HE LYS 11 -8.669 -2.399 -1.151 54 HZ1 LYS 11 3HZ LYS 11 -10.765 -1.703 -2.657 55 HZ2 LYS 11 1HZ LYS 11 -10.894 -2.509 -1.175 56 HZ3 LYS 11 2HZ LYS 11 -10.959 -3.383 -2.622 57 HA PRO 12 HA PRO 12 -7.308 -1.810 -10.148 58 HB2 PRO 12 1HB PRO 12 -8.172 0.760 -10.291 59 HB3 PRO 12 2HB PRO 12 -9.271 -0.625 -10.294 60 HG2 PRO 12 1HG PRO 12 -8.504 1.179 -8.032 61 HG3 PRO 12 2HG PRO 12 -10.103 0.549 -8.467 62 HD2 PRO 12 1HD PRO 12 -8.606 -0.521 -6.480 63 HD3 PRO 12 2HD PRO 12 -9.705 -1.495 -7.478 64 H TYR 13 H TYR 13 -6.548 0.698 -7.733 65 HA TYR 13 HA TYR 13 -4.315 1.651 -9.314 66 HB2 TYR 13 1HB TYR 13 -5.139 2.480 -6.526 67 HB3 TYR 13 2HB TYR 13 -4.061 3.349 -7.611 68 HD1 TYR 13 HD1 TYR 13 -4.940 4.619 -9.488 69 HD2 TYR 13 HD2 TYR 13 -7.545 2.521 -6.859 70 HE1 TYR 13 HE1 TYR 13 -6.852 5.877 -10.389 71 HE2 TYR 13 HE2 TYR 13 -9.465 3.772 -7.753 72 HH TYR 13 HH TYR 13 -9.644 5.192 -10.442 73 H VAL 14 H VAL 14 -2.765 0.077 -9.366 74 HA VAL 14 HA VAL 14 -1.538 -0.612 -6.776 75 HB VAL 14 HB VAL 14 -2.622 -2.602 -7.614 76 HG11 VAL 14 1HG1 VAL 14 -0.945 -2.456 -10.102 77 HG12 VAL 14 2HG1 VAL 14 -2.324 -3.504 -9.763 78 HG13 VAL 14 3HG1 VAL 14 -2.571 -1.777 -10.026 79 HG21 VAL 14 3HG2 VAL 14 -0.704 -3.257 -6.527 80 HG22 VAL 14 1HG2 VAL 14 -0.451 -3.980 -8.115 81 HG23 VAL 14 2HG2 VAL 14 0.357 -2.470 -7.695 82 H CYS 15 H CYS 15 0.448 0.166 -6.602 83 HA CYS 15 HA CYS 15 1.842 1.452 -8.651 84 HB2 CYS 15 1HB CYS 15 2.265 1.874 -6.271 85 HB3 CYS 15 2HB CYS 15 2.933 0.254 -6.095 86 H ASP 16 H ASP 16 3.210 0.793 -10.193 87 HA ASP 16 HA ASP 16 3.647 -2.068 -10.501 88 HB2 ASP 16 1HB ASP 16 4.471 -1.474 -12.750 89 HB3 ASP 16 2HB ASP 16 2.864 -0.819 -12.445 90 H TYR 17 H TYR 17 5.337 0.718 -9.452 91 HA TYR 17 HA TYR 17 7.979 -0.007 -10.094 92 HB2 TYR 17 1HB TYR 17 7.073 2.239 -9.211 93 HB3 TYR 17 2HB TYR 17 7.231 1.522 -7.611 94 HD1 TYR 17 HD2 TYR 17 9.540 0.657 -6.924 95 HD2 TYR 17 HD1 TYR 17 8.919 3.224 -10.260 96 HE1 TYR 17 HE2 TYR 17 11.915 1.294 -6.869 97 HE2 TYR 17 HE1 TYR 17 11.292 3.867 -10.215 98 HH TYR 17 HH TYR 17 13.611 2.242 -8.821 99 H CYS 18 H CYS 18 6.133 -0.458 -7.080 100 HA CYS 18 HA CYS 18 8.129 -2.441 -6.229 101 HB2 CYS 18 1HB CYS 18 7.177 -2.148 -3.966 102 HB3 CYS 18 2HB CYS 18 7.781 -0.635 -4.634 103 H GLY 19 H GLY 19 4.616 -1.911 -6.405 104 HA2 GLY 19 1HA GLY 19 3.328 -3.757 -7.435 105 HA3 GLY 19 2HA GLY 19 4.294 -4.849 -6.454 106 H LYS 20 H LYS 20 2.987 -1.798 -5.311 107 HA LYS 20 HA LYS 20 1.499 -3.257 -3.267 108 HB2 LYS 20 1HB LYS 20 2.569 -0.494 -3.543 109 HB3 LYS 20 2HB LYS 20 1.137 -0.712 -2.545 110 HG2 LYS 20 1HG LYS 20 2.327 -2.335 -1.173 111 HG3 LYS 20 2HG LYS 20 3.762 -2.145 -2.183 112 HD2 LYS 20 1HD LYS 20 4.067 0.099 -1.483 113 HD3 LYS 20 2HD LYS 20 2.469 0.156 -0.734 114 HE2 LYS 20 1HE LYS 20 3.475 -1.865 0.662 115 HE3 LYS 20 2HE LYS 20 4.993 -1.073 0.242 116 HZ1 LYS 20 3HZ LYS 20 4.200 -0.239 2.332 117 HZ2 LYS 20 1HZ LYS 20 2.697 0.159 1.665 118 HZ3 LYS 20 2HZ LYS 20 4.085 0.994 1.180 119 H ALA 21 H ALA 21 -0.701 -2.938 -2.865 120 HA ALA 21 HA ALA 21 -2.212 -1.982 -5.194 121 HB1 ALA 21 3HB ALA 21 -4.055 -3.240 -3.650 122 HB2 ALA 21 1HB ALA 21 -3.117 -4.018 -4.925 123 HB3 ALA 21 2HB ALA 21 -2.594 -4.141 -3.245 124 H PHE 22 H PHE 22 -3.863 -0.497 -5.004 125 HA PHE 22 HA PHE 22 -4.425 0.645 -2.375 126 HB2 PHE 22 1HB PHE 22 -3.600 2.365 -4.722 127 HB3 PHE 22 2HB PHE 22 -4.010 2.919 -3.101 128 HD1 PHE 22 HD2 PHE 22 -2.460 2.642 -1.261 129 HD2 PHE 22 HD1 PHE 22 -1.469 1.340 -5.191 130 HE1 PHE 22 HE2 PHE 22 -0.097 2.460 -0.601 131 HE2 PHE 22 HE1 PHE 22 0.895 1.155 -4.537 132 HZ PHE 22 HZ PHE 22 1.584 1.716 -2.240 133 H GLY 23 H GLY 23 -6.506 1.233 -2.132 134 HA2 GLY 23 1HA GLY 23 -8.358 0.618 -4.238 135 HA3 GLY 23 2HA GLY 23 -8.761 1.218 -2.636 136 H LEU 24 H LEU 24 -7.081 3.570 -2.816 137 HA LEU 24 HA LEU 24 -8.759 5.145 -4.646 138 HB2 LEU 24 1HB LEU 24 -8.581 5.503 -2.043 139 HB3 LEU 24 2HB LEU 24 -7.127 6.392 -2.489 140 HG LEU 24 HG LEU 24 -8.626 7.750 -4.038 141 HD11 LEU 24 1HD1 LEU 24 -11.008 7.831 -3.310 142 HD12 LEU 24 2HD1 LEU 24 -10.721 6.362 -2.378 143 HD13 LEU 24 3HD1 LEU 24 -10.552 6.339 -4.133 144 HD21 LEU 24 3HD2 LEU 24 -9.659 8.407 -1.416 145 HD22 LEU 24 1HD2 LEU 24 -8.535 9.298 -2.443 146 HD23 LEU 24 2HD2 LEU 24 -7.934 8.036 -1.366 147 H SER 25 H SER 25 -7.860 6.585 -6.078 148 HA SER 25 HA SER 25 -5.324 5.991 -7.121 149 HB2 SER 25 1HB SER 25 -7.412 7.217 -8.172 150 HB3 SER 25 2HB SER 25 -6.573 8.666 -7.618 151 HG SER 25 HG SER 25 -4.699 7.410 -8.755 152 H ALA 26 H ALA 26 -6.352 9.050 -5.595 153 HA ALA 26 HA ALA 26 -4.066 10.413 -5.364 154 HB1 ALA 26 3HB ALA 26 -6.348 10.087 -3.493 155 HB2 ALA 26 1HB ALA 26 -4.921 10.949 -2.916 156 HB3 ALA 26 2HB ALA 26 -5.778 11.521 -4.348 157 H GLU 27 H GLU 27 -4.940 7.659 -3.315 158 HA GLU 27 HA GLU 27 -2.799 7.753 -1.536 159 HB2 GLU 27 1HB GLU 27 -4.522 5.522 -2.564 160 HB3 GLU 27 2HB GLU 27 -3.172 5.175 -1.493 161 HG2 GLU 27 1HG GLU 27 -4.269 7.041 -0.017 162 HG3 GLU 27 2HG GLU 27 -5.711 6.621 -0.939 163 H LEU 28 H LEU 28 -3.078 5.930 -4.584 164 HA LEU 28 HA LEU 28 -0.487 4.850 -4.544 165 HB2 LEU 28 1HB LEU 28 -2.126 3.910 -5.991 166 HB3 LEU 28 2HB LEU 28 -2.380 5.453 -6.804 167 HG LEU 28 HG LEU 28 -0.042 5.267 -7.692 168 HD11 LEU 28 1HD1 LEU 28 0.245 2.459 -7.532 169 HD12 LEU 28 2HD1 LEU 28 0.021 3.065 -5.891 170 HD13 LEU 28 3HD1 LEU 28 1.317 3.709 -6.899 171 HD21 LEU 28 3HD2 LEU 28 -2.081 4.659 -8.980 172 HD22 LEU 28 1HD2 LEU 28 -1.863 2.989 -8.457 173 HD23 LEU 28 2HD2 LEU 28 -0.640 3.764 -9.465 174 H VAL 29 H VAL 29 -1.728 7.645 -6.382 175 HA VAL 29 HA VAL 29 0.592 8.504 -7.562 176 HB VAL 29 HB VAL 29 -1.531 10.293 -6.370 177 HG11 VAL 29 1HG1 VAL 29 0.901 10.859 -7.786 178 HG12 VAL 29 2HG1 VAL 29 -0.492 11.380 -8.735 179 HG13 VAL 29 3HG1 VAL 29 -0.272 11.975 -7.089 180 HG21 VAL 29 3HG2 VAL 29 -1.336 9.000 -9.089 181 HG22 VAL 29 1HG2 VAL 29 -2.532 8.658 -7.838 182 HG23 VAL 29 2HG2 VAL 29 -2.517 10.230 -8.638 183 H ARG 30 H ARG 30 -0.579 9.340 -4.311 184 HA ARG 30 HA ARG 30 1.662 10.971 -3.668 185 HB2 ARG 30 1HB ARG 30 -0.399 9.632 -1.909 186 HB3 ARG 30 2HB ARG 30 0.803 10.777 -1.328 187 HG2 ARG 30 1HG ARG 30 -0.138 12.517 -2.729 188 HG3 ARG 30 2HG ARG 30 -1.308 11.373 -3.391 189 HD2 ARG 30 1HD ARG 30 -1.104 12.014 -0.457 190 HD3 ARG 30 2HD ARG 30 -2.160 12.892 -1.564 191 HE ARG 30 HE ARG 30 -2.813 10.273 -1.944 192 HH11 ARG 30 1HH1 ARG 30 -2.658 12.388 0.817 193 HH12 ARG 30 2HH1 ARG 30 -3.925 11.575 1.675 194 HH21 ARG 30 1HH2 ARG 30 -4.482 9.194 -0.825 195 HH22 ARG 30 2HH2 ARG 30 -4.961 9.757 0.740 196 H HIS 31 H HIS 31 1.028 7.570 -3.534 197 HA HIS 31 HA HIS 31 3.057 6.909 -1.638 198 HB2 HIS 31 1HB HIS 31 1.505 5.214 -1.775 199 HB3 HIS 31 2HB HIS 31 1.305 5.391 -3.515 200 HD1 HIS 31 HD1 HIS 31 3.587 3.826 -0.964 201 HD2 HIS 31 HD2 HIS 31 2.917 3.766 -5.064 202 HE1 HIS 31 HE1 HIS 31 4.978 1.925 -1.845 203 H GLN 32 H GLN 32 2.867 6.697 -5.186 204 HA GLN 32 HA GLN 32 5.339 5.643 -5.741 205 HB2 GLN 32 1HB GLN 32 3.633 7.630 -7.205 206 HB3 GLN 32 2HB GLN 32 5.200 7.159 -7.847 207 HG2 GLN 32 1HG GLN 32 4.426 4.778 -7.722 208 HG3 GLN 32 2HG GLN 32 2.821 5.398 -7.338 209 HE21 GLN 32 1HE2 GLN 32 2.641 3.974 -9.403 210 HE22 GLN 32 2HE2 GLN 32 2.667 4.851 -10.891 211 H ARG 33 H ARG 33 4.625 8.686 -4.356 212 HA ARG 33 HA ARG 33 6.783 10.246 -5.166 213 HB2 ARG 33 1HB ARG 33 5.393 10.193 -2.481 214 HB3 ARG 33 2HB ARG 33 6.458 11.476 -3.040 215 HG2 ARG 33 1HG ARG 33 4.030 10.703 -4.608 216 HG3 ARG 33 2HG ARG 33 3.919 11.803 -3.233 217 HD2 ARG 33 1HD ARG 33 4.235 13.309 -4.924 218 HD3 ARG 33 2HD ARG 33 5.911 13.005 -4.467 219 HE ARG 33 HE ARG 33 5.328 11.163 -6.425 220 HH11 ARG 33 1HH1 ARG 33 5.339 14.633 -6.148 221 HH12 ARG 33 2HH1 ARG 33 5.712 14.896 -7.820 222 HH21 ARG 33 1HH2 ARG 33 5.819 11.495 -8.627 223 HH22 ARG 33 2HH2 ARG 33 5.984 13.110 -9.229 224 H ILE 34 H ILE 34 6.611 7.636 -2.855 225 HA ILE 34 HA ILE 34 9.075 8.133 -1.544 226 HB ILE 34 HB ILE 34 8.873 5.984 -0.577 227 HG12 ILE 34 1HG1 ILE 34 6.862 5.288 -2.728 228 HG13 ILE 34 2HG1 ILE 34 8.540 4.756 -2.716 229 HG21 ILE 34 1HG2 ILE 34 6.635 7.742 -0.731 230 HG22 ILE 34 2HG2 ILE 34 6.051 6.084 -0.610 231 HG23 ILE 34 3HG2 ILE 34 7.151 6.722 0.611 232 HD11 ILE 34 3HD1 ILE 34 8.152 3.523 -0.665 233 HD12 ILE 34 1HD1 ILE 34 6.483 4.090 -0.624 234 HD13 ILE 34 2HD1 ILE 34 7.020 3.023 -1.921 235 H HIS 35 H HIS 35 8.300 6.880 -4.628 236 HA HIS 35 HA HIS 35 10.834 5.474 -4.925 237 HB2 HIS 35 1HB HIS 35 8.558 5.899 -6.873 238 HB3 HIS 35 2HB HIS 35 9.989 4.922 -7.190 239 HD1 HIS 35 HD1 HIS 35 10.191 3.307 -4.623 240 HD2 HIS 35 HD2 HIS 35 6.604 4.041 -6.588 241 HE1 HIS 35 HE1 HIS 35 8.635 1.473 -3.890 242 H THR 36 H THR 36 9.446 8.547 -5.582 243 HA THR 36 HA THR 36 11.786 9.265 -7.226 244 HB THR 36 HB THR 36 10.333 11.179 -8.055 245 HG1 THR 36 HG1 THR 36 8.563 11.278 -6.837 246 HG21 THR 36 3HG2 THR 36 10.610 9.626 -9.707 247 HG22 THR 36 1HG2 THR 36 8.875 9.447 -9.450 248 HG23 THR 36 2HG2 THR 36 9.998 8.301 -8.717 249 H GLY 37 H GLY 37 11.656 9.257 -4.324 250 HA2 GLY 37 1HA GLY 37 11.731 12.148 -3.748 251 HA3 GLY 37 2HA GLY 37 11.493 10.890 -2.544 252 H GLU 38 H GLU 38 13.337 12.708 -1.951 253 HA GLU 38 HA GLU 38 15.908 11.405 -2.566 254 HB2 GLU 38 1HB GLU 38 15.234 14.287 -2.017 255 HB3 GLU 38 2HB GLU 38 16.874 13.676 -1.852 256 HG2 GLU 38 1HG GLU 38 15.195 13.793 -4.338 257 HG3 GLU 38 2HG GLU 38 16.697 14.650 -4.000 258 H LYS 39 H LYS 39 14.395 10.285 -0.600 259 HA LYS 39 HA LYS 39 15.587 11.260 1.909 260 HB2 LYS 39 1HB LYS 39 13.168 9.500 1.465 261 HB3 LYS 39 2HB LYS 39 13.812 9.944 3.040 262 HG2 LYS 39 1HG LYS 39 12.967 12.025 1.057 263 HG3 LYS 39 2HG LYS 39 11.809 11.252 2.142 264 HD2 LYS 39 1HD LYS 39 13.441 11.912 4.017 265 HD3 LYS 39 2HD LYS 39 14.153 12.999 2.823 266 HE2 LYS 39 1HE LYS 39 11.610 13.682 2.493 267 HE3 LYS 39 2HE LYS 39 11.499 13.101 4.154 268 HZ1 LYS 39 3HZ LYS 39 12.752 15.486 3.117 269 HZ2 LYS 39 1HZ LYS 39 13.692 14.647 4.247 270 HZ3 LYS 39 2HZ LYS 39 12.138 15.169 4.661 271 HA PRO 40 HA PRO 40 18.171 7.700 2.077 272 HB2 PRO 40 1HB PRO 40 18.606 7.608 4.755 273 HB3 PRO 40 2HB PRO 40 19.350 8.817 3.703 274 HG2 PRO 40 1HG PRO 40 16.941 9.063 5.464 275 HG3 PRO 40 2HG PRO 40 18.272 10.209 5.222 276 HD2 PRO 40 1HD PRO 40 15.869 10.489 4.006 277 HD3 PRO 40 2HD PRO 40 17.388 11.014 3.251 278 H SER 41 H SER 41 15.244 7.903 3.980 279 HA SER 41 HA SER 41 15.207 5.300 5.031 280 HB2 SER 41 1HB SER 41 13.090 7.342 4.439 281 HB3 SER 41 2HB SER 41 12.625 5.719 4.949 282 HG SER 41 HG SER 41 13.966 7.723 6.366 283 H GLY 42 H GLY 42 14.282 3.386 4.319 284 HA2 GLY 42 1HA GLY 42 12.694 2.817 2.211 285 HA3 GLY 42 2HA GLY 42 14.258 3.052 1.445 286 HA PRO 43 HA PRO 43 13.694 -1.244 3.562 287 HB2 PRO 43 1HB PRO 43 12.497 -2.670 1.586 288 HB3 PRO 43 2HB PRO 43 11.590 -1.838 2.855 289 HG2 PRO 43 1HG PRO 43 12.147 -0.969 0.045 290 HG3 PRO 43 2HG PRO 43 10.638 -0.863 0.971 291 HD2 PRO 43 1HD PRO 43 12.291 1.254 0.631 292 HD3 PRO 43 2HD PRO 43 11.316 1.030 2.098 293 H SER 44 H SER 44 14.683 -3.301 2.744 294 HA SER 44 HA SER 44 16.249 -3.172 0.332 295 HB2 SER 44 1HB SER 44 17.518 -2.824 3.036 296 HB3 SER 44 2HB SER 44 18.409 -3.587 1.719 297 HG SER 44 HG SER 44 17.530 -0.945 1.988 298 H SER 45 H SER 45 15.823 -5.135 -0.430 299 HA SER 45 HA SER 45 15.809 -7.412 1.425 300 HB2 SER 45 1HB SER 45 14.647 -8.610 -0.458 301 HB3 SER 45 2HB SER 45 13.753 -7.235 0.187 302 HG SER 45 HG SER 45 14.359 -6.030 -1.582 303 H GLY 46 H GLY 46 17.037 -6.403 -1.752 304 HA2 GLY 46 1HA GLY 46 19.544 -7.007 -1.854 305 HA3 GLY 46 2HA GLY 46 18.940 -8.647 -1.671 Start of MODEL 5 1 H1 GLY 1 H GLY 1 4.050 -25.591 6.146 2 HA2 GLY 1 1HA GLY 1 2.293 -24.466 7.198 3 HA3 GLY 1 2HA GLY 1 3.318 -24.228 8.605 4 H SER 2 H SER 2 1.597 -22.334 7.132 5 HA SER 2 HA SER 2 3.469 -20.155 7.039 6 HB2 SER 2 1HB SER 2 2.310 -21.298 4.533 7 HB3 SER 2 2HB SER 2 2.491 -19.548 4.652 8 HG SER 2 HG SER 2 4.750 -20.298 5.444 9 H SER 3 H SER 3 2.295 -18.069 6.444 10 HA SER 3 HA SER 3 -0.151 -17.988 7.972 11 HB2 SER 3 1HB SER 3 1.836 -16.243 7.857 12 HB3 SER 3 2HB SER 3 0.894 -15.596 6.514 13 HG SER 3 HG SER 3 -0.696 -15.055 7.860 14 H GLY 4 H GLY 4 -1.987 -16.581 7.117 15 HA2 GLY 4 1HA GLY 4 -2.774 -17.676 4.534 16 HA3 GLY 4 2HA GLY 4 -3.819 -16.843 5.676 17 H SER 5 H SER 5 -4.710 -15.319 4.383 18 HA SER 5 HA SER 5 -2.882 -13.559 2.893 19 HB2 SER 5 1HB SER 5 -4.746 -12.978 1.479 20 HB3 SER 5 2HB SER 5 -4.683 -14.736 1.600 21 HG SER 5 HG SER 5 -6.703 -14.509 2.153 22 H SER 6 H SER 6 -2.566 -11.558 3.597 23 HA SER 6 HA SER 6 -4.172 -10.570 5.818 24 HB2 SER 6 1HB SER 6 -2.436 -8.860 6.056 25 HB3 SER 6 2HB SER 6 -1.709 -10.465 5.970 26 HG SER 6 HG SER 6 -1.256 -8.363 4.406 27 H GLY 7 H GLY 7 -6.100 -10.109 4.646 28 HA2 GLY 7 1HA GLY 7 -7.534 -8.520 3.775 29 HA3 GLY 7 2HA GLY 7 -6.165 -7.429 3.620 30 H SER 8 H SER 8 -7.590 -10.330 2.140 31 HA SER 8 HA SER 8 -6.174 -10.047 -0.309 32 HB2 SER 8 1HB SER 8 -7.129 -12.200 0.483 33 HB3 SER 8 2HB SER 8 -8.748 -11.554 0.217 34 HG SER 8 HG SER 8 -7.940 -11.189 -2.027 35 H GLY 9 H GLY 9 -6.529 -8.677 -1.922 36 HA2 GLY 9 1HA GLY 9 -9.130 -7.972 -2.836 37 HA3 GLY 9 2HA GLY 9 -8.423 -6.658 -1.908 38 H GLU 10 H GLU 10 -9.008 -7.420 -4.913 39 HA GLU 10 HA GLU 10 -6.372 -6.823 -6.023 40 HB2 GLU 10 1HB GLU 10 -7.520 -7.210 -8.223 41 HB3 GLU 10 2HB GLU 10 -7.509 -8.599 -7.145 42 HG2 GLU 10 1HG GLU 10 -9.785 -8.337 -6.613 43 HG3 GLU 10 2HG GLU 10 -9.841 -6.720 -7.313 44 H LYS 11 H LYS 11 -6.521 -4.643 -5.007 45 HA LYS 11 HA LYS 11 -8.380 -2.702 -5.751 46 HB2 LYS 11 1HB LYS 11 -5.453 -2.229 -5.168 47 HB3 LYS 11 2HB LYS 11 -6.763 -1.067 -5.003 48 HG2 LYS 11 1HG LYS 11 -6.535 -3.605 -3.400 49 HG3 LYS 11 2HG LYS 11 -5.981 -2.020 -2.854 50 HD2 LYS 11 1HD LYS 11 -8.215 -1.147 -2.930 51 HD3 LYS 11 2HD LYS 11 -8.816 -2.624 -3.688 52 HE2 LYS 11 1HE LYS 11 -9.385 -2.621 -1.339 53 HE3 LYS 11 2HE LYS 11 -8.196 -3.882 -1.660 54 HZ1 LYS 11 3HZ LYS 11 -6.468 -2.394 -0.833 55 HZ2 LYS 11 1HZ LYS 11 -7.648 -2.677 0.346 56 HZ3 LYS 11 2HZ LYS 11 -7.628 -1.210 -0.495 57 HA PRO 12 HA PRO 12 -7.484 -1.864 -9.979 58 HB2 PRO 12 1HB PRO 12 -8.443 0.671 -10.131 59 HB3 PRO 12 2HB PRO 12 -9.492 -0.748 -10.028 60 HG2 PRO 12 1HG PRO 12 -8.643 1.142 -7.866 61 HG3 PRO 12 2HG PRO 12 -10.244 0.448 -8.181 62 HD2 PRO 12 1HD PRO 12 -8.588 -0.518 -6.269 63 HD3 PRO 12 2HD PRO 12 -9.715 -1.554 -7.168 64 H TYR 13 H TYR 13 -6.552 0.581 -7.582 65 HA TYR 13 HA TYR 13 -4.467 1.583 -9.360 66 HB2 TYR 13 1HB TYR 13 -5.125 2.550 -6.577 67 HB3 TYR 13 2HB TYR 13 -4.217 3.400 -7.823 68 HD1 TYR 13 HD1 TYR 13 -5.398 4.329 -9.795 69 HD2 TYR 13 HD2 TYR 13 -7.512 2.596 -6.535 70 HE1 TYR 13 HE1 TYR 13 -7.465 5.415 -10.566 71 HE2 TYR 13 HE2 TYR 13 -9.586 3.676 -7.298 72 HH TYR 13 HH TYR 13 -10.555 4.636 -9.240 73 H VAL 14 H VAL 14 -2.860 0.075 -9.397 74 HA VAL 14 HA VAL 14 -1.546 -0.492 -6.820 75 HB VAL 14 HB VAL 14 -2.504 -2.559 -7.515 76 HG11 VAL 14 1HG1 VAL 14 -3.050 -2.824 -9.655 77 HG12 VAL 14 2HG1 VAL 14 -1.926 -1.561 -10.161 78 HG13 VAL 14 3HG1 VAL 14 -1.360 -3.220 -9.966 79 HG21 VAL 14 3HG2 VAL 14 -0.112 -2.549 -6.739 80 HG22 VAL 14 1HG2 VAL 14 -0.586 -3.956 -7.691 81 HG23 VAL 14 2HG2 VAL 14 0.363 -2.668 -8.433 82 H CYS 15 H CYS 15 0.529 0.075 -6.691 83 HA CYS 15 HA CYS 15 1.803 1.475 -8.794 84 HB2 CYS 15 1HB CYS 15 2.363 2.062 -6.547 85 HB3 CYS 15 2HB CYS 15 2.817 0.405 -6.160 86 H ASP 16 H ASP 16 3.364 0.883 -10.226 87 HA ASP 16 HA ASP 16 3.745 -1.986 -10.600 88 HB2 ASP 16 1HB ASP 16 4.871 -1.142 -12.769 89 HB3 ASP 16 2HB ASP 16 3.124 -0.981 -12.620 90 H TYR 17 H TYR 17 5.473 0.834 -9.595 91 HA TYR 17 HA TYR 17 8.106 0.073 -10.113 92 HB2 TYR 17 1HB TYR 17 7.234 2.313 -9.239 93 HB3 TYR 17 2HB TYR 17 7.257 1.576 -7.641 94 HD1 TYR 17 HD2 TYR 17 9.635 0.213 -7.280 95 HD2 TYR 17 HD1 TYR 17 9.027 3.686 -9.661 96 HE1 TYR 17 HE2 TYR 17 12.017 0.783 -7.047 97 HE2 TYR 17 HE1 TYR 17 11.407 4.265 -9.436 98 HH TYR 17 HH TYR 17 13.724 2.133 -8.377 99 H CYS 18 H CYS 18 6.247 -0.348 -7.098 100 HA CYS 18 HA CYS 18 8.158 -2.435 -6.298 101 HB2 CYS 18 1HB CYS 18 7.289 -2.100 -4.012 102 HB3 CYS 18 2HB CYS 18 7.940 -0.613 -4.693 103 H GLY 19 H GLY 19 4.679 -1.713 -6.421 104 HA2 GLY 19 1HA GLY 19 3.256 -3.468 -7.407 105 HA3 GLY 19 2HA GLY 19 4.196 -4.629 -6.481 106 H LYS 20 H LYS 20 3.044 -1.528 -5.281 107 HA LYS 20 HA LYS 20 1.604 -2.936 -3.170 108 HB2 LYS 20 1HB LYS 20 3.248 -0.919 -2.878 109 HB3 LYS 20 2HB LYS 20 1.850 0.047 -3.331 110 HG2 LYS 20 1HG LYS 20 0.683 -0.496 -1.419 111 HG3 LYS 20 2HG LYS 20 1.610 -1.974 -1.148 112 HD2 LYS 20 1HD LYS 20 2.902 0.730 -0.994 113 HD3 LYS 20 2HD LYS 20 2.052 0.040 0.390 114 HE2 LYS 20 1HE LYS 20 3.515 -1.883 0.375 115 HE3 LYS 20 2HE LYS 20 4.306 -1.310 -1.092 116 HZ1 LYS 20 3HZ LYS 20 4.569 0.782 0.603 117 HZ2 LYS 20 1HZ LYS 20 5.758 -0.382 0.300 118 HZ3 LYS 20 2HZ LYS 20 4.742 -0.541 1.642 119 H ALA 21 H ALA 21 -0.555 -3.016 -3.011 120 HA ALA 21 HA ALA 21 -2.129 -1.858 -5.167 121 HB1 ALA 21 3HB ALA 21 -2.420 -4.104 -3.319 122 HB2 ALA 21 1HB ALA 21 -3.910 -3.199 -3.588 123 HB3 ALA 21 2HB ALA 21 -3.040 -3.892 -4.957 124 H PHE 22 H PHE 22 -3.688 -0.319 -4.934 125 HA PHE 22 HA PHE 22 -4.221 0.723 -2.245 126 HB2 PHE 22 1HB PHE 22 -3.557 2.484 -4.612 127 HB3 PHE 22 2HB PHE 22 -3.911 3.015 -2.972 128 HD1 PHE 22 HD2 PHE 22 -2.290 2.630 -1.167 129 HD2 PHE 22 HD1 PHE 22 -1.405 1.667 -5.218 130 HE1 PHE 22 HE2 PHE 22 0.104 2.512 -0.612 131 HE2 PHE 22 HE1 PHE 22 0.991 1.546 -4.669 132 HZ PHE 22 HZ PHE 22 1.748 1.970 -2.364 133 H GLY 23 H GLY 23 -6.304 1.239 -1.891 134 HA2 GLY 23 1HA GLY 23 -8.240 0.600 -3.911 135 HA3 GLY 23 2HA GLY 23 -8.580 1.166 -2.282 136 H LEU 24 H LEU 24 -6.755 3.517 -2.776 137 HA LEU 24 HA LEU 24 -8.648 5.088 -4.399 138 HB2 LEU 24 1HB LEU 24 -8.340 5.456 -1.818 139 HB3 LEU 24 2HB LEU 24 -6.905 6.341 -2.329 140 HG LEU 24 HG LEU 24 -9.668 6.974 -3.345 141 HD11 LEU 24 1HD1 LEU 24 -8.705 8.924 -1.512 142 HD12 LEU 24 2HD1 LEU 24 -8.682 7.348 -0.721 143 HD13 LEU 24 3HD1 LEU 24 -10.178 7.958 -1.428 144 HD21 LEU 24 3HD2 LEU 24 -6.970 8.256 -3.515 145 HD22 LEU 24 1HD2 LEU 24 -8.434 9.233 -3.630 146 HD23 LEU 24 2HD2 LEU 24 -8.143 7.941 -4.795 147 H SER 25 H SER 25 -7.873 6.368 -5.993 148 HA SER 25 HA SER 25 -5.375 5.864 -7.121 149 HB2 SER 25 1HB SER 25 -7.360 6.824 -8.316 150 HB3 SER 25 2HB SER 25 -7.030 8.366 -7.527 151 HG SER 25 HG SER 25 -5.373 8.681 -8.810 152 H ALA 26 H ALA 26 -6.443 8.803 -5.404 153 HA ALA 26 HA ALA 26 -4.170 10.285 -5.400 154 HB1 ALA 26 3HB ALA 26 -5.161 11.534 -3.813 155 HB2 ALA 26 1HB ALA 26 -6.535 10.466 -4.102 156 HB3 ALA 26 2HB ALA 26 -5.443 10.153 -2.753 157 H GLU 27 H GLU 27 -4.865 7.525 -3.299 158 HA GLU 27 HA GLU 27 -2.588 7.735 -1.662 159 HB2 GLU 27 1HB GLU 27 -4.304 5.375 -2.424 160 HB3 GLU 27 2HB GLU 27 -2.987 5.260 -1.265 161 HG2 GLU 27 1HG GLU 27 -5.056 7.351 -0.851 162 HG3 GLU 27 2HG GLU 27 -5.467 5.673 -0.501 163 H LEU 28 H LEU 28 -3.135 6.108 -4.743 164 HA LEU 28 HA LEU 28 -0.601 4.811 -4.822 165 HB2 LEU 28 1HB LEU 28 -2.333 3.879 -6.129 166 HB3 LEU 28 2HB LEU 28 -2.678 5.423 -6.905 167 HG LEU 28 HG LEU 28 -0.613 5.285 -8.168 168 HD11 LEU 28 1HD1 LEU 28 0.262 2.668 -7.828 169 HD12 LEU 28 2HD1 LEU 28 0.029 3.282 -6.191 170 HD13 LEU 28 3HD1 LEU 28 1.086 4.140 -7.312 171 HD21 LEU 28 3HD2 LEU 28 -2.328 2.810 -8.275 172 HD22 LEU 28 1HD2 LEU 28 -1.131 3.233 -9.500 173 HD23 LEU 28 2HD2 LEU 28 -2.514 4.291 -9.215 174 H VAL 29 H VAL 29 -1.883 7.786 -6.270 175 HA VAL 29 HA VAL 29 0.423 8.489 -7.718 176 HB VAL 29 HB VAL 29 -1.693 10.302 -6.549 177 HG11 VAL 29 1HG1 VAL 29 0.542 10.774 -8.488 178 HG12 VAL 29 2HG1 VAL 29 -0.927 11.751 -8.538 179 HG13 VAL 29 3HG1 VAL 29 0.069 11.727 -7.082 180 HG21 VAL 29 3HG2 VAL 29 -3.042 9.755 -8.249 181 HG22 VAL 29 1HG2 VAL 29 -1.723 9.780 -9.419 182 HG23 VAL 29 2HG2 VAL 29 -2.008 8.339 -8.443 183 H ARG 30 H ARG 30 -0.609 9.252 -4.421 184 HA ARG 30 HA ARG 30 1.615 10.968 -3.883 185 HB2 ARG 30 1HB ARG 30 0.736 11.207 -1.734 186 HB3 ARG 30 2HB ARG 30 -0.690 10.916 -2.722 187 HG2 ARG 30 1HG ARG 30 -0.782 8.623 -2.007 188 HG3 ARG 30 2HG ARG 30 0.740 8.798 -1.132 189 HD2 ARG 30 1HD ARG 30 -1.674 10.480 -0.519 190 HD3 ARG 30 2HD ARG 30 -1.403 8.910 0.237 191 HE ARG 30 HE ARG 30 0.008 11.370 0.773 192 HH11 ARG 30 1HH1 ARG 30 0.039 7.898 1.022 193 HH12 ARG 30 2HH1 ARG 30 1.166 7.872 2.338 194 HH21 ARG 30 1HH2 ARG 30 1.492 11.349 2.506 195 HH22 ARG 30 2HH2 ARG 30 1.991 9.835 3.182 196 H HIS 31 H HIS 31 0.939 7.558 -3.502 197 HA HIS 31 HA HIS 31 3.024 6.912 -1.725 198 HB2 HIS 31 1HB HIS 31 1.505 5.188 -1.918 199 HB3 HIS 31 2HB HIS 31 1.340 5.386 -3.660 200 HD1 HIS 31 HD1 HIS 31 3.425 3.692 -1.066 201 HD2 HIS 31 HD2 HIS 31 3.200 3.968 -5.206 202 HE1 HIS 31 HE1 HIS 31 4.925 1.875 -1.944 203 H GLN 32 H GLN 32 2.876 6.713 -5.279 204 HA GLN 32 HA GLN 32 5.284 5.708 -5.938 205 HB2 GLN 32 1HB GLN 32 3.764 8.000 -7.145 206 HB3 GLN 32 2HB GLN 32 5.294 7.475 -7.835 207 HG2 GLN 32 1HG GLN 32 4.353 5.206 -8.093 208 HG3 GLN 32 2HG GLN 32 2.807 5.814 -7.505 209 HE21 GLN 32 1HE2 GLN 32 1.690 5.407 -9.371 210 HE22 GLN 32 2HE2 GLN 32 1.957 6.272 -10.843 211 H ARG 33 H ARG 33 4.726 8.730 -4.344 212 HA ARG 33 HA ARG 33 6.998 10.179 -4.872 213 HB2 ARG 33 1HB ARG 33 5.461 9.854 -2.297 214 HB3 ARG 33 2HB ARG 33 6.773 11.011 -2.480 215 HG2 ARG 33 1HG ARG 33 5.572 12.184 -4.197 216 HG3 ARG 33 2HG ARG 33 4.300 10.961 -4.194 217 HD2 ARG 33 1HD ARG 33 3.595 12.929 -2.955 218 HD3 ARG 33 2HD ARG 33 3.755 11.543 -1.878 219 HE ARG 33 HE ARG 33 5.404 12.659 -0.757 220 HH11 ARG 33 1HH1 ARG 33 4.935 14.161 -3.862 221 HH12 ARG 33 2HH1 ARG 33 5.996 15.489 -3.526 222 HH21 ARG 33 1HH2 ARG 33 6.803 14.402 -0.302 223 HH22 ARG 33 2HH2 ARG 33 7.058 15.625 -1.500 224 H ILE 34 H ILE 34 6.608 7.647 -2.404 225 HA ILE 34 HA ILE 34 9.097 7.715 -1.239 226 HB ILE 34 HB ILE 34 8.802 5.404 -0.621 227 HG12 ILE 34 1HG1 ILE 34 6.373 5.114 -2.336 228 HG13 ILE 34 2HG1 ILE 34 7.955 4.894 -3.078 229 HG21 ILE 34 1HG2 ILE 34 6.697 7.376 -0.391 230 HG22 ILE 34 2HG2 ILE 34 6.071 5.732 -0.270 231 HG23 ILE 34 3HG2 ILE 34 7.346 6.273 0.822 232 HD11 ILE 34 3HD1 ILE 34 8.465 3.082 -1.635 233 HD12 ILE 34 1HD1 ILE 34 7.050 3.402 -0.633 234 HD13 ILE 34 2HD1 ILE 34 6.848 2.805 -2.280 235 H HIS 35 H HIS 35 8.294 6.807 -4.445 236 HA HIS 35 HA HIS 35 10.786 5.356 -4.863 237 HB2 HIS 35 1HB HIS 35 8.521 6.005 -6.761 238 HB3 HIS 35 2HB HIS 35 9.928 5.028 -7.169 239 HD1 HIS 35 HD1 HIS 35 10.102 3.177 -4.772 240 HD2 HIS 35 HD2 HIS 35 6.520 4.185 -6.620 241 HE1 HIS 35 HE1 HIS 35 8.504 1.324 -4.195 242 H THR 36 H THR 36 9.413 8.492 -5.368 243 HA THR 36 HA THR 36 11.711 9.284 -7.022 244 HB THR 36 HB THR 36 10.379 11.369 -7.466 245 HG1 THR 36 HG1 THR 36 8.952 10.686 -5.500 246 HG21 THR 36 3HG2 THR 36 9.585 10.385 -9.316 247 HG22 THR 36 1HG2 THR 36 8.534 9.310 -8.396 248 HG23 THR 36 2HG2 THR 36 10.227 8.885 -8.648 249 H GLY 37 H GLY 37 13.092 9.294 -5.116 250 HA2 GLY 37 1HA GLY 37 13.600 11.823 -4.110 251 HA3 GLY 37 2HA GLY 37 12.583 11.028 -2.918 252 H GLU 38 H GLU 38 15.209 9.796 -4.979 253 HA GLU 38 HA GLU 38 16.950 8.403 -4.434 254 HB2 GLU 38 1HB GLU 38 17.192 10.861 -2.771 255 HB3 GLU 38 2HB GLU 38 18.294 9.535 -2.430 256 HG2 GLU 38 1HG GLU 38 19.157 11.265 -4.012 257 HG3 GLU 38 2HG GLU 38 19.207 9.608 -4.610 258 H LYS 39 H LYS 39 14.569 7.489 -3.289 259 HA LYS 39 HA LYS 39 15.531 6.395 -0.726 260 HB2 LYS 39 1HB LYS 39 13.586 7.896 -0.448 261 HB3 LYS 39 2HB LYS 39 12.663 6.886 -1.553 262 HG2 LYS 39 1HG LYS 39 13.075 4.980 0.059 263 HG3 LYS 39 2HG LYS 39 13.665 6.197 1.193 264 HD2 LYS 39 1HD LYS 39 10.969 6.413 -0.117 265 HD3 LYS 39 2HD LYS 39 11.212 5.509 1.379 266 HE2 LYS 39 1HE LYS 39 12.107 7.524 2.444 267 HE3 LYS 39 2HE LYS 39 11.864 8.424 0.947 268 HZ1 LYS 39 3HZ LYS 39 10.012 7.889 3.008 269 HZ2 LYS 39 1HZ LYS 39 9.441 7.226 1.560 270 HZ3 LYS 39 2HZ LYS 39 9.825 8.871 1.642 271 HA PRO 40 HA PRO 40 15.087 2.916 -3.754 272 HB2 PRO 40 1HB PRO 40 17.387 1.678 -3.013 273 HB3 PRO 40 2HB PRO 40 17.335 2.963 -4.225 274 HG2 PRO 40 1HG PRO 40 18.073 3.121 -1.328 275 HG3 PRO 40 2HG PRO 40 18.856 3.882 -2.725 276 HD2 PRO 40 1HD PRO 40 17.171 5.228 -1.088 277 HD3 PRO 40 2HD PRO 40 17.312 5.590 -2.820 278 H SER 41 H SER 41 13.293 2.230 -2.454 279 HA SER 41 HA SER 41 13.931 -0.059 -0.811 280 HB2 SER 41 1HB SER 41 13.945 1.939 0.751 281 HB3 SER 41 2HB SER 41 12.226 2.122 0.401 282 HG SER 41 HG SER 41 12.347 -0.324 1.015 283 H GLY 42 H GLY 42 12.697 -1.557 -1.734 284 HA2 GLY 42 1HA GLY 42 9.853 -0.917 -2.182 285 HA3 GLY 42 2HA GLY 42 10.792 -1.729 -3.426 286 HA PRO 43 HA PRO 43 9.533 -5.572 -1.718 287 HB2 PRO 43 1HB PRO 43 11.535 -7.158 -2.639 288 HB3 PRO 43 2HB PRO 43 10.258 -6.520 -3.682 289 HG2 PRO 43 1HG PRO 43 13.053 -5.524 -3.282 290 HG3 PRO 43 2HG PRO 43 12.133 -5.701 -4.788 291 HD2 PRO 43 1HD PRO 43 12.434 -3.319 -3.536 292 HD3 PRO 43 2HD PRO 43 10.976 -3.735 -4.460 293 H SER 44 H SER 44 9.864 -6.819 0.073 294 HA SER 44 HA SER 44 10.684 -7.409 2.112 295 HB2 SER 44 1HB SER 44 13.161 -7.310 0.416 296 HB3 SER 44 2HB SER 44 13.283 -7.650 2.142 297 HG SER 44 HG SER 44 11.873 -9.412 1.823 298 H SER 45 H SER 45 10.027 -4.733 1.880 299 HA SER 45 HA SER 45 12.175 -3.147 3.006 300 HB2 SER 45 1HB SER 45 10.659 -2.087 1.415 301 HB3 SER 45 2HB SER 45 9.278 -2.466 2.444 302 HG SER 45 HG SER 45 9.729 -0.477 3.090 303 H GLY 46 H GLY 46 9.035 -4.432 4.048 304 HA2 GLY 46 1HA GLY 46 9.565 -5.190 6.560 305 HA3 GLY 46 2HA GLY 46 9.441 -3.447 6.752 Start of MODEL 6 1 H1 GLY 1 H GLY 1 5.437 -21.964 5.434 2 HA2 GLY 1 1HA GLY 1 4.044 -22.982 3.130 3 HA3 GLY 1 2HA GLY 1 3.317 -22.244 4.549 4 H SER 2 H SER 2 5.485 -21.206 1.911 5 HA SER 2 HA SER 2 4.781 -18.533 1.890 6 HB2 SER 2 1HB SER 2 6.675 -19.405 0.612 7 HB3 SER 2 2HB SER 2 5.574 -20.264 -0.465 8 HG SER 2 HG SER 2 4.693 -17.904 -0.637 9 H SER 3 H SER 3 3.460 -21.092 -0.215 10 HA SER 3 HA SER 3 1.644 -19.822 -1.707 11 HB2 SER 3 1HB SER 3 1.974 -22.333 -1.493 12 HB3 SER 3 2HB SER 3 0.841 -22.279 -0.142 13 HG SER 3 HG SER 3 0.387 -21.948 -2.867 14 H GLY 4 H GLY 4 -0.512 -19.109 -1.551 15 HA2 GLY 4 1HA GLY 4 -1.911 -19.043 0.942 16 HA3 GLY 4 2HA GLY 4 -1.166 -17.494 0.576 17 H SER 5 H SER 5 -3.829 -19.522 0.045 18 HA SER 5 HA SER 5 -4.695 -18.244 -2.401 19 HB2 SER 5 1HB SER 5 -5.163 -20.696 -1.543 20 HB3 SER 5 2HB SER 5 -6.520 -19.922 -0.725 21 HG SER 5 HG SER 5 -6.048 -20.283 -3.451 22 H SER 6 H SER 6 -5.150 -16.127 -2.107 23 HA SER 6 HA SER 6 -7.538 -15.455 -0.661 24 HB2 SER 6 1HB SER 6 -5.610 -15.417 1.052 25 HB3 SER 6 2HB SER 6 -5.060 -13.973 0.202 26 HG SER 6 HG SER 6 -7.652 -14.316 1.309 27 H GLY 7 H GLY 7 -7.819 -12.934 -0.745 28 HA2 GLY 7 1HA GLY 7 -6.946 -10.984 -2.105 29 HA3 GLY 7 2HA GLY 7 -6.999 -12.105 -3.457 30 H SER 8 H SER 8 -9.267 -11.334 -0.818 31 HA SER 8 HA SER 8 -11.402 -11.149 -2.818 32 HB2 SER 8 1HB SER 8 -11.312 -11.798 0.092 33 HB3 SER 8 2HB SER 8 -12.776 -11.045 -0.540 34 HG SER 8 HG SER 8 -12.366 -12.847 -2.260 35 H GLY 9 H GLY 9 -9.643 -9.003 -2.773 36 HA2 GLY 9 1HA GLY 9 -11.383 -6.819 -2.569 37 HA3 GLY 9 2HA GLY 9 -10.420 -6.873 -1.100 38 H GLU 10 H GLU 10 -9.621 -7.546 -4.504 39 HA GLU 10 HA GLU 10 -7.107 -6.226 -4.297 40 HB2 GLU 10 1HB GLU 10 -8.637 -7.124 -6.746 41 HB3 GLU 10 2HB GLU 10 -6.956 -6.612 -6.733 42 HG2 GLU 10 1HG GLU 10 -8.143 -9.048 -5.438 43 HG3 GLU 10 2HG GLU 10 -6.989 -8.982 -6.768 44 H LYS 11 H LYS 11 -6.417 -4.313 -5.319 45 HA LYS 11 HA LYS 11 -8.583 -2.374 -5.778 46 HB2 LYS 11 1HB LYS 11 -5.713 -1.873 -4.968 47 HB3 LYS 11 2HB LYS 11 -6.947 -0.639 -5.184 48 HG2 LYS 11 1HG LYS 11 -7.018 -0.884 -2.923 49 HG3 LYS 11 2HG LYS 11 -8.229 -2.079 -3.394 50 HD2 LYS 11 1HD LYS 11 -6.458 -3.822 -3.312 51 HD3 LYS 11 2HD LYS 11 -5.340 -2.602 -2.697 52 HE2 LYS 11 1HE LYS 11 -6.896 -2.224 -0.795 53 HE3 LYS 11 2HE LYS 11 -7.884 -3.558 -1.388 54 HZ1 LYS 11 3HZ LYS 11 -5.356 -4.584 -1.255 55 HZ2 LYS 11 1HZ LYS 11 -6.603 -4.856 -0.145 56 HZ3 LYS 11 2HZ LYS 11 -5.473 -3.630 0.137 57 HA PRO 12 HA PRO 12 -7.395 -1.990 -9.997 58 HB2 PRO 12 1HB PRO 12 -8.297 0.523 -10.487 59 HB3 PRO 12 2HB PRO 12 -9.375 -0.865 -10.300 60 HG2 PRO 12 1HG PRO 12 -8.635 1.241 -8.306 61 HG3 PRO 12 2HG PRO 12 -10.225 0.534 -8.649 62 HD2 PRO 12 1HD PRO 12 -8.714 -0.233 -6.537 63 HD3 PRO 12 2HD PRO 12 -9.798 -1.350 -7.391 64 H TYR 13 H TYR 13 -6.469 0.532 -7.713 65 HA TYR 13 HA TYR 13 -4.351 1.463 -9.490 66 HB2 TYR 13 1HB TYR 13 -5.019 2.477 -6.725 67 HB3 TYR 13 2HB TYR 13 -4.062 3.287 -7.961 68 HD1 TYR 13 HD1 TYR 13 -5.148 4.336 -9.886 69 HD2 TYR 13 HD2 TYR 13 -7.432 2.489 -6.809 70 HE1 TYR 13 HE1 TYR 13 -7.166 5.476 -10.709 71 HE2 TYR 13 HE2 TYR 13 -9.457 3.623 -7.624 72 HH TYR 13 HH TYR 13 -9.864 4.833 -10.483 73 H VAL 14 H VAL 14 -2.624 0.160 -9.499 74 HA VAL 14 HA VAL 14 -1.445 -0.559 -6.897 75 HB VAL 14 HB VAL 14 -2.265 -2.618 -7.706 76 HG11 VAL 14 1HG1 VAL 14 -1.744 -3.427 -10.017 77 HG12 VAL 14 2HG1 VAL 14 -2.844 -2.048 -9.952 78 HG13 VAL 14 3HG1 VAL 14 -1.151 -1.809 -10.386 79 HG21 VAL 14 3HG2 VAL 14 0.438 -2.938 -8.847 80 HG22 VAL 14 1HG2 VAL 14 0.356 -2.267 -7.219 81 HG23 VAL 14 2HG2 VAL 14 -0.367 -3.839 -7.562 82 H CYS 15 H CYS 15 0.625 0.000 -6.633 83 HA CYS 15 HA CYS 15 1.957 1.617 -8.516 84 HB2 CYS 15 1HB CYS 15 2.401 1.827 -6.136 85 HB3 CYS 15 2HB CYS 15 3.019 0.180 -6.076 86 H ASP 16 H ASP 16 2.889 1.007 -10.341 87 HA ASP 16 HA ASP 16 3.644 -1.751 -10.778 88 HB2 ASP 16 1HB ASP 16 4.150 0.502 -12.705 89 HB3 ASP 16 2HB ASP 16 3.849 -1.199 -13.053 90 H TYR 17 H TYR 17 5.124 0.098 -8.889 91 HA TYR 17 HA TYR 17 7.790 -0.031 -10.123 92 HB2 TYR 17 1HB TYR 17 6.719 2.127 -9.021 93 HB3 TYR 17 2HB TYR 17 7.307 1.385 -7.538 94 HD1 TYR 17 HD2 TYR 17 9.709 1.102 -7.157 95 HD2 TYR 17 HD1 TYR 17 8.247 3.025 -10.659 96 HE1 TYR 17 HE2 TYR 17 11.954 2.011 -7.588 97 HE2 TYR 17 HE1 TYR 17 10.487 3.938 -11.100 98 HH TYR 17 HH TYR 17 12.618 3.976 -10.469 99 H CYS 18 H CYS 18 6.154 -0.611 -7.011 100 HA CYS 18 HA CYS 18 8.231 -2.606 -6.391 101 HB2 CYS 18 1HB CYS 18 7.699 -2.248 -4.028 102 HB3 CYS 18 2HB CYS 18 8.154 -0.733 -4.801 103 H GLY 19 H GLY 19 4.759 -1.931 -6.275 104 HA2 GLY 19 1HA GLY 19 3.330 -3.794 -7.069 105 HA3 GLY 19 2HA GLY 19 4.305 -4.843 -6.051 106 H LYS 20 H LYS 20 2.833 -1.669 -5.418 107 HA LYS 20 HA LYS 20 1.535 -2.854 -3.059 108 HB2 LYS 20 1HB LYS 20 3.204 -0.801 -3.010 109 HB3 LYS 20 2HB LYS 20 1.757 0.100 -3.444 110 HG2 LYS 20 1HG LYS 20 0.721 -0.329 -1.435 111 HG3 LYS 20 2HG LYS 20 1.676 -1.782 -1.131 112 HD2 LYS 20 1HD LYS 20 3.675 -0.319 -0.832 113 HD3 LYS 20 2HD LYS 20 2.608 1.082 -0.961 114 HE2 LYS 20 1HE LYS 20 2.506 -1.089 1.130 115 HE3 LYS 20 2HE LYS 20 3.014 0.583 1.366 116 HZ1 LYS 20 3HZ LYS 20 0.413 -0.502 1.469 117 HZ2 LYS 20 1HZ LYS 20 0.478 0.662 0.244 118 HZ3 LYS 20 2HZ LYS 20 0.919 1.072 1.825 119 H ALA 21 H ALA 21 -0.639 -2.582 -2.689 120 HA ALA 21 HA ALA 21 -2.204 -1.707 -5.009 121 HB1 ALA 21 3HB ALA 21 -3.952 -3.083 -4.252 122 HB2 ALA 21 1HB ALA 21 -2.480 -4.017 -3.983 123 HB3 ALA 21 2HB ALA 21 -3.268 -3.203 -2.631 124 H PHE 22 H PHE 22 -3.974 -0.302 -4.791 125 HA PHE 22 HA PHE 22 -4.410 1.024 -2.243 126 HB2 PHE 22 1HB PHE 22 -3.653 2.655 -4.671 127 HB3 PHE 22 2HB PHE 22 -3.946 3.243 -3.038 128 HD1 PHE 22 HD2 PHE 22 -2.301 2.873 -1.270 129 HD2 PHE 22 HD1 PHE 22 -1.565 1.665 -5.284 130 HE1 PHE 22 HE2 PHE 22 0.095 2.648 -0.760 131 HE2 PHE 22 HE1 PHE 22 0.832 1.437 -4.780 132 HZ PHE 22 HZ PHE 22 1.666 1.930 -2.516 133 H GLY 23 H GLY 23 -6.521 1.329 -1.981 134 HA2 GLY 23 1HA GLY 23 -8.317 0.932 -4.213 135 HA3 GLY 23 2HA GLY 23 -8.773 1.157 -2.530 136 H LEU 24 H LEU 24 -6.629 3.388 -4.129 137 HA LEU 24 HA LEU 24 -8.662 5.229 -4.935 138 HB2 LEU 24 1HB LEU 24 -8.768 5.527 -2.508 139 HB3 LEU 24 2HB LEU 24 -7.042 5.879 -2.476 140 HG LEU 24 HG LEU 24 -7.573 7.870 -3.966 141 HD11 LEU 24 1HD1 LEU 24 -10.370 7.463 -2.941 142 HD12 LEU 24 2HD1 LEU 24 -9.860 6.974 -4.557 143 HD13 LEU 24 3HD1 LEU 24 -9.789 8.673 -4.086 144 HD21 LEU 24 3HD2 LEU 24 -8.997 8.370 -1.448 145 HD22 LEU 24 1HD2 LEU 24 -7.566 9.150 -2.121 146 HD23 LEU 24 2HD2 LEU 24 -7.413 7.613 -1.270 147 H SER 25 H SER 25 -7.876 6.647 -6.393 148 HA SER 25 HA SER 25 -5.403 6.310 -7.569 149 HB2 SER 25 1HB SER 25 -7.471 8.450 -7.646 150 HB3 SER 25 2HB SER 25 -5.884 8.834 -8.312 151 HG SER 25 HG SER 25 -7.803 7.021 -9.201 152 H ALA 26 H ALA 26 -6.367 8.881 -5.299 153 HA ALA 26 HA ALA 26 -3.976 10.249 -5.131 154 HB1 ALA 26 3HB ALA 26 -4.946 11.388 -3.453 155 HB2 ALA 26 1HB ALA 26 -6.380 10.468 -3.908 156 HB3 ALA 26 2HB ALA 26 -5.372 9.925 -2.566 157 H GLU 27 H GLU 27 -5.044 7.534 -3.082 158 HA GLU 27 HA GLU 27 -2.907 7.288 -1.401 159 HB2 GLU 27 1HB GLU 27 -4.721 5.264 -2.655 160 HB3 GLU 27 2HB GLU 27 -3.372 4.718 -1.669 161 HG2 GLU 27 1HG GLU 27 -4.340 6.435 0.055 162 HG3 GLU 27 2HG GLU 27 -5.819 6.210 -0.877 163 H LEU 28 H LEU 28 -3.114 6.244 -4.758 164 HA LEU 28 HA LEU 28 -0.557 4.941 -4.740 165 HB2 LEU 28 1HB LEU 28 -2.177 4.139 -6.280 166 HB3 LEU 28 2HB LEU 28 -2.446 5.753 -6.935 167 HG LEU 28 HG LEU 28 -0.091 5.669 -7.821 168 HD11 LEU 28 1HD1 LEU 28 0.968 4.018 -6.552 169 HD12 LEU 28 2HD1 LEU 28 0.737 3.271 -8.132 170 HD13 LEU 28 3HD1 LEU 28 -0.340 2.861 -6.797 171 HD21 LEU 28 3HD2 LEU 28 -1.230 5.239 -9.677 172 HD22 LEU 28 1HD2 LEU 28 -2.474 4.378 -8.770 173 HD23 LEU 28 2HD2 LEU 28 -1.045 3.517 -9.342 174 H VAL 29 H VAL 29 -1.810 8.000 -6.048 175 HA VAL 29 HA VAL 29 0.497 8.954 -7.246 176 HB VAL 29 HB VAL 29 -1.617 10.549 -5.791 177 HG11 VAL 29 1HG1 VAL 29 0.333 11.477 -7.896 178 HG12 VAL 29 2HG1 VAL 29 -0.871 12.457 -7.055 179 HG13 VAL 29 3HG1 VAL 29 0.500 11.788 -6.168 180 HG21 VAL 29 3HG2 VAL 29 -1.961 8.947 -7.962 181 HG22 VAL 29 1HG2 VAL 29 -2.933 10.375 -7.604 182 HG23 VAL 29 2HG2 VAL 29 -1.576 10.490 -8.725 183 H ARG 30 H ARG 30 -0.533 9.230 -3.867 184 HA ARG 30 HA ARG 30 1.686 10.818 -3.055 185 HB2 ARG 30 1HB ARG 30 -0.172 9.090 -1.410 186 HB3 ARG 30 2HB ARG 30 0.948 10.281 -0.763 187 HG2 ARG 30 1HG ARG 30 -0.348 11.911 -2.351 188 HG3 ARG 30 2HG ARG 30 -1.608 10.681 -2.230 189 HD2 ARG 30 1HD ARG 30 -1.820 10.962 0.083 190 HD3 ARG 30 2HD ARG 30 -0.268 11.787 0.214 191 HE ARG 30 HE ARG 30 -2.795 12.975 -0.355 192 HH11 ARG 30 1HH1 ARG 30 0.621 13.231 -0.981 193 HH12 ARG 30 2HH1 ARG 30 0.570 14.936 -1.284 194 HH21 ARG 30 1HH2 ARG 30 -2.874 15.220 -0.753 195 HH22 ARG 30 2HH2 ARG 30 -1.418 16.067 -1.153 196 H HIS 31 H HIS 31 1.010 7.360 -3.089 197 HA HIS 31 HA HIS 31 3.245 6.537 -1.579 198 HB2 HIS 31 1HB HIS 31 1.536 4.937 -1.849 199 HB3 HIS 31 2HB HIS 31 1.492 5.152 -3.596 200 HD1 HIS 31 HD1 HIS 31 3.562 3.550 -0.887 201 HD2 HIS 31 HD2 HIS 31 3.215 3.541 -5.027 202 HE1 HIS 31 HE1 HIS 31 5.023 1.663 -1.680 203 H GLN 32 H GLN 32 2.760 6.356 -5.112 204 HA GLN 32 HA GLN 32 5.172 5.540 -5.976 205 HB2 GLN 32 1HB GLN 32 3.357 7.662 -7.084 206 HB3 GLN 32 2HB GLN 32 4.854 7.242 -7.905 207 HG2 GLN 32 1HG GLN 32 4.030 4.845 -7.871 208 HG3 GLN 32 2HG GLN 32 2.466 5.502 -7.391 209 HE21 GLN 32 1HE2 GLN 32 2.552 4.085 -9.649 210 HE22 GLN 32 2HE2 GLN 32 2.412 5.108 -11.034 211 H ARG 33 H ARG 33 4.509 8.558 -4.413 212 HA ARG 33 HA ARG 33 6.600 10.164 -5.190 213 HB2 ARG 33 1HB ARG 33 5.563 9.850 -2.367 214 HB3 ARG 33 2HB ARG 33 6.436 11.238 -3.002 215 HG2 ARG 33 1HG ARG 33 3.918 10.410 -4.348 216 HG3 ARG 33 2HG ARG 33 3.819 11.242 -2.795 217 HD2 ARG 33 1HD ARG 33 5.315 12.253 -5.211 218 HD3 ARG 33 2HD ARG 33 3.701 12.776 -4.733 219 HE ARG 33 HE ARG 33 5.700 13.085 -2.682 220 HH11 ARG 33 1HH1 ARG 33 4.135 14.548 -5.427 221 HH12 ARG 33 2HH1 ARG 33 4.513 16.168 -4.943 222 HH21 ARG 33 1HH2 ARG 33 6.203 15.213 -2.035 223 HH22 ARG 33 2HH2 ARG 33 5.689 16.546 -3.014 224 H ILE 34 H ILE 34 6.632 7.685 -2.642 225 HA ILE 34 HA ILE 34 9.240 8.018 -1.756 226 HB ILE 34 HB ILE 34 9.150 5.762 -0.914 227 HG12 ILE 34 1HG1 ILE 34 6.550 5.200 -2.267 228 HG13 ILE 34 2HG1 ILE 34 8.029 5.006 -3.200 229 HG21 ILE 34 1HG2 ILE 34 7.867 6.823 0.588 230 HG22 ILE 34 2HG2 ILE 34 6.876 7.587 -0.654 231 HG23 ILE 34 3HG2 ILE 34 6.541 5.929 -0.155 232 HD11 ILE 34 3HD1 ILE 34 6.887 3.091 -1.652 233 HD12 ILE 34 1HD1 ILE 34 8.580 3.120 -2.144 234 HD13 ILE 34 2HD1 ILE 34 8.109 3.750 -0.565 235 H HIS 35 H HIS 35 8.119 6.841 -4.762 236 HA HIS 35 HA HIS 35 10.651 5.505 -5.362 237 HB2 HIS 35 1HB HIS 35 8.046 5.677 -6.885 238 HB3 HIS 35 2HB HIS 35 9.491 4.889 -7.510 239 HD1 HIS 35 HD1 HIS 35 10.384 3.337 -5.025 240 HD2 HIS 35 HD2 HIS 35 6.446 3.551 -6.332 241 HE1 HIS 35 HE1 HIS 35 9.246 1.309 -4.067 242 H THR 36 H THR 36 8.869 8.402 -6.044 243 HA THR 36 HA THR 36 10.821 9.182 -8.096 244 HB THR 36 HB THR 36 9.262 11.010 -8.651 245 HG1 THR 36 HG1 THR 36 8.040 11.476 -6.944 246 HG21 THR 36 3HG2 THR 36 7.283 8.959 -8.839 247 HG22 THR 36 1HG2 THR 36 8.874 8.242 -9.090 248 HG23 THR 36 2HG2 THR 36 8.344 9.588 -10.099 249 H GLY 37 H GLY 37 12.563 9.848 -6.881 250 HA2 GLY 37 1HA GLY 37 13.111 12.305 -6.181 251 HA3 GLY 37 2HA GLY 37 12.106 11.871 -4.806 252 H GLU 38 H GLU 38 14.528 12.663 -4.155 253 HA GLU 38 HA GLU 38 16.172 10.248 -3.832 254 HB2 GLU 38 1HB GLU 38 17.173 12.341 -4.850 255 HB3 GLU 38 2HB GLU 38 16.998 13.095 -3.272 256 HG2 GLU 38 1HG GLU 38 18.434 11.345 -2.305 257 HG3 GLU 38 2HG GLU 38 18.655 10.667 -3.917 258 H LYS 39 H LYS 39 15.252 9.250 -2.087 259 HA LYS 39 HA LYS 39 15.449 10.702 0.463 260 HB2 LYS 39 1HB LYS 39 13.228 8.782 -0.258 261 HB3 LYS 39 2HB LYS 39 13.402 9.660 1.256 262 HG2 LYS 39 1HG LYS 39 13.064 11.016 -1.405 263 HG3 LYS 39 2HG LYS 39 11.715 10.586 -0.352 264 HD2 LYS 39 1HD LYS 39 13.993 12.160 0.764 265 HD3 LYS 39 2HD LYS 39 12.790 12.976 -0.239 266 HE2 LYS 39 1HE LYS 39 12.001 13.229 1.951 267 HE3 LYS 39 2HE LYS 39 11.048 11.902 1.289 268 HZ1 LYS 39 3HZ LYS 39 12.257 11.770 3.633 269 HZ2 LYS 39 1HZ LYS 39 13.510 11.178 2.663 270 HZ3 LYS 39 2HZ LYS 39 12.005 10.408 2.662 271 HA PRO 40 HA PRO 40 17.826 7.235 1.768 272 HB2 PRO 40 1HB PRO 40 17.528 7.492 4.455 273 HB3 PRO 40 2HB PRO 40 18.548 8.569 3.494 274 HG2 PRO 40 1HG PRO 40 15.763 8.999 4.502 275 HG3 PRO 40 2HG PRO 40 17.131 10.126 4.480 276 HD2 PRO 40 1HD PRO 40 15.145 10.210 2.641 277 HD3 PRO 40 2HD PRO 40 16.820 10.658 2.259 278 H SER 41 H SER 41 17.379 5.127 1.883 279 HA SER 41 HA SER 41 14.944 4.264 3.288 280 HB2 SER 41 1HB SER 41 14.470 2.647 1.512 281 HB3 SER 41 2HB SER 41 14.503 4.283 0.855 282 HG SER 41 HG SER 41 15.706 3.036 -0.510 283 H GLY 42 H GLY 42 15.655 3.122 4.969 284 HA2 GLY 42 1HA GLY 42 18.162 1.902 5.195 285 HA3 GLY 42 2HA GLY 42 16.766 1.534 6.198 286 HA PRO 43 HA PRO 43 16.580 -2.477 4.441 287 HB2 PRO 43 1HB PRO 43 13.921 -2.995 4.619 288 HB3 PRO 43 2HB PRO 43 14.990 -2.963 6.027 289 HG2 PRO 43 1HG PRO 43 13.136 -0.845 5.007 290 HG3 PRO 43 2HG PRO 43 13.418 -1.377 6.675 291 HD2 PRO 43 1HD PRO 43 14.540 0.865 5.653 292 HD3 PRO 43 2HD PRO 43 15.346 -0.132 6.880 293 H SER 44 H SER 44 15.396 -3.787 2.753 294 HA SER 44 HA SER 44 15.260 -2.245 0.326 295 HB2 SER 44 1HB SER 44 14.988 -5.194 0.917 296 HB3 SER 44 2HB SER 44 14.798 -4.528 -0.705 297 HG SER 44 HG SER 44 16.883 -4.545 -0.834 298 H SER 45 H SER 45 13.399 -0.945 0.859 299 HA SER 45 HA SER 45 10.838 -2.383 0.760 300 HB2 SER 45 1HB SER 45 11.405 0.479 1.571 301 HB3 SER 45 2HB SER 45 9.830 -0.313 1.623 302 HG SER 45 HG SER 45 10.399 -1.350 3.380 303 H GLY 46 H GLY 46 12.609 0.323 -0.691 304 HA2 GLY 46 1HA GLY 46 10.596 0.985 -2.586 305 HA3 GLY 46 2HA GLY 46 12.282 1.475 -2.654 Start of MODEL 7 1 H1 GLY 1 H GLY 1 3.359 -20.597 9.225 2 HA2 GLY 1 1HA GLY 1 0.933 -21.749 10.092 3 HA3 GLY 1 2HA GLY 1 1.086 -20.143 10.787 4 H SER 2 H SER 2 -0.883 -19.740 9.520 5 HA SER 2 HA SER 2 -0.181 -18.592 6.950 6 HB2 SER 2 1HB SER 2 -2.361 -20.678 7.205 7 HB3 SER 2 2HB SER 2 -2.073 -19.685 5.777 8 HG SER 2 HG SER 2 0.215 -20.666 6.141 9 H SER 3 H SER 3 -1.107 -16.664 6.765 10 HA SER 3 HA SER 3 -3.655 -16.168 8.145 11 HB2 SER 3 1HB SER 3 -1.070 -14.715 8.457 12 HB3 SER 3 2HB SER 3 -2.554 -13.762 8.466 13 HG SER 3 HG SER 3 -1.522 -15.244 10.426 14 H GLY 4 H GLY 4 -5.084 -14.852 7.088 15 HA2 GLY 4 1HA GLY 4 -5.196 -12.939 5.420 16 HA3 GLY 4 2HA GLY 4 -4.263 -14.007 4.381 17 H SER 5 H SER 5 -6.996 -14.766 6.511 18 HA SER 5 HA SER 5 -8.378 -15.898 4.181 19 HB2 SER 5 1HB SER 5 -8.780 -16.382 7.143 20 HB3 SER 5 2HB SER 5 -9.743 -17.126 5.866 21 HG SER 5 HG SER 5 -7.361 -17.881 6.823 22 H SER 6 H SER 6 -8.451 -13.150 4.359 23 HA SER 6 HA SER 6 -10.970 -12.401 5.607 24 HB2 SER 6 1HB SER 6 -9.011 -10.883 5.743 25 HB3 SER 6 2HB SER 6 -9.045 -10.714 3.988 26 HG SER 6 HG SER 6 -11.163 -9.842 4.212 27 H GLY 7 H GLY 7 -9.554 -12.044 2.346 28 HA2 GLY 7 1HA GLY 7 -10.525 -12.336 0.272 29 HA3 GLY 7 2HA GLY 7 -11.927 -13.025 1.077 30 H SER 8 H SER 8 -10.417 -9.809 1.278 31 HA SER 8 HA SER 8 -12.979 -8.525 1.221 32 HB2 SER 8 1HB SER 8 -11.219 -7.527 2.540 33 HB3 SER 8 2HB SER 8 -10.165 -7.416 1.131 34 HG SER 8 HG SER 8 -11.066 -5.581 0.703 35 H GLY 9 H GLY 9 -10.163 -8.465 -0.972 36 HA2 GLY 9 1HA GLY 9 -11.078 -8.901 -3.377 37 HA3 GLY 9 2HA GLY 9 -11.890 -7.372 -3.078 38 H GLU 10 H GLU 10 -9.773 -8.219 -5.032 39 HA GLU 10 HA GLU 10 -7.353 -6.916 -4.305 40 HB2 GLU 10 1HB GLU 10 -8.491 -7.846 -6.933 41 HB3 GLU 10 2HB GLU 10 -6.949 -7.006 -6.837 42 HG2 GLU 10 1HG GLU 10 -6.345 -9.237 -6.834 43 HG3 GLU 10 2HG GLU 10 -6.306 -8.807 -5.125 44 H LYS 11 H LYS 11 -6.643 -4.872 -4.675 45 HA LYS 11 HA LYS 11 -8.624 -2.845 -5.120 46 HB2 LYS 11 1HB LYS 11 -5.642 -2.427 -4.967 47 HB3 LYS 11 2HB LYS 11 -6.916 -1.275 -4.587 48 HG2 LYS 11 1HG LYS 11 -6.304 -3.782 -3.034 49 HG3 LYS 11 2HG LYS 11 -5.835 -2.143 -2.577 50 HD2 LYS 11 1HD LYS 11 -8.708 -2.685 -3.129 51 HD3 LYS 11 2HD LYS 11 -8.021 -3.281 -1.616 52 HE2 LYS 11 1HE LYS 11 -7.469 -0.467 -2.398 53 HE3 LYS 11 2HE LYS 11 -9.085 -0.863 -1.817 54 HZ1 LYS 11 3HZ LYS 11 -8.305 -0.778 0.237 55 HZ2 LYS 11 1HZ LYS 11 -6.740 -0.466 -0.324 56 HZ3 LYS 11 2HZ LYS 11 -7.253 -2.061 -0.094 57 HA PRO 12 HA PRO 12 -8.171 -2.290 -9.459 58 HB2 PRO 12 1HB PRO 12 -8.876 0.323 -9.663 59 HB3 PRO 12 2HB PRO 12 -10.044 -0.964 -9.341 60 HG2 PRO 12 1HG PRO 12 -8.740 0.933 -7.428 61 HG3 PRO 12 2HG PRO 12 -10.430 0.404 -7.501 62 HD2 PRO 12 1HD PRO 12 -8.654 -0.635 -5.741 63 HD3 PRO 12 2HD PRO 12 -9.985 -1.587 -6.428 64 H TYR 13 H TYR 13 -6.690 0.150 -7.353 65 HA TYR 13 HA TYR 13 -4.781 0.868 -9.432 66 HB2 TYR 13 1HB TYR 13 -4.977 1.931 -6.609 67 HB3 TYR 13 2HB TYR 13 -4.075 2.637 -7.946 68 HD1 TYR 13 HD1 TYR 13 -5.250 3.790 -9.766 69 HD2 TYR 13 HD2 TYR 13 -7.358 2.235 -6.414 70 HE1 TYR 13 HE1 TYR 13 -7.206 5.151 -10.373 71 HE2 TYR 13 HE2 TYR 13 -9.321 3.591 -7.011 72 HH TYR 13 HH TYR 13 -9.220 5.882 -9.704 73 H VAL 14 H VAL 14 -2.720 0.205 -9.508 74 HA VAL 14 HA VAL 14 -1.468 -0.975 -7.154 75 HB VAL 14 HB VAL 14 -1.725 -2.480 -9.761 76 HG11 VAL 14 1HG1 VAL 14 -0.628 -3.990 -7.576 77 HG12 VAL 14 2HG1 VAL 14 0.044 -3.693 -9.180 78 HG13 VAL 14 3HG1 VAL 14 0.343 -2.548 -7.872 79 HG21 VAL 14 3HG2 VAL 14 -3.751 -2.574 -8.401 80 HG22 VAL 14 1HG2 VAL 14 -2.937 -4.138 -8.433 81 HG23 VAL 14 2HG2 VAL 14 -2.803 -3.103 -7.011 82 H CYS 15 H CYS 15 0.528 -0.215 -6.980 83 HA CYS 15 HA CYS 15 1.725 1.383 -8.987 84 HB2 CYS 15 1HB CYS 15 2.278 1.909 -6.747 85 HB3 CYS 15 2HB CYS 15 2.730 0.246 -6.384 86 H ASP 16 H ASP 16 3.790 1.024 -10.027 87 HA ASP 16 HA ASP 16 4.139 -1.797 -10.779 88 HB2 ASP 16 1HB ASP 16 5.464 -0.667 -12.724 89 HB3 ASP 16 2HB ASP 16 3.703 -0.654 -12.754 90 H TYR 17 H TYR 17 5.814 1.054 -9.615 91 HA TYR 17 HA TYR 17 8.454 0.281 -9.883 92 HB2 TYR 17 1HB TYR 17 7.401 2.470 -8.932 93 HB3 TYR 17 2HB TYR 17 7.522 1.649 -7.380 94 HD1 TYR 17 HD2 TYR 17 9.928 0.537 -6.965 95 HD2 TYR 17 HD1 TYR 17 9.155 3.832 -9.544 96 HE1 TYR 17 HE2 TYR 17 12.281 1.228 -6.779 97 HE2 TYR 17 HE1 TYR 17 11.506 4.531 -9.365 98 HH TYR 17 HH TYR 17 13.513 4.050 -8.549 99 H CYS 18 H CYS 18 6.418 -0.193 -6.990 100 HA CYS 18 HA CYS 18 8.248 -2.325 -6.135 101 HB2 CYS 18 1HB CYS 18 7.208 -2.071 -3.915 102 HB3 CYS 18 2HB CYS 18 7.883 -0.552 -4.496 103 H GLY 19 H GLY 19 4.777 -1.615 -6.471 104 HA2 GLY 19 1HA GLY 19 3.406 -3.297 -7.608 105 HA3 GLY 19 2HA GLY 19 4.331 -4.522 -6.752 106 H LYS 20 H LYS 20 3.000 -1.530 -5.424 107 HA LYS 20 HA LYS 20 1.662 -3.071 -3.357 108 HB2 LYS 20 1HB LYS 20 2.406 -0.218 -3.753 109 HB3 LYS 20 2HB LYS 20 1.020 -0.554 -2.724 110 HG2 LYS 20 1HG LYS 20 2.456 -2.067 -1.378 111 HG3 LYS 20 2HG LYS 20 3.834 -1.559 -2.357 112 HD2 LYS 20 1HD LYS 20 3.792 0.608 -1.513 113 HD3 LYS 20 2HD LYS 20 2.114 0.473 -0.983 114 HE2 LYS 20 1HE LYS 20 3.347 0.372 0.998 115 HE3 LYS 20 2HE LYS 20 2.974 -1.314 0.641 116 HZ1 LYS 20 3HZ LYS 20 5.169 -1.620 -0.236 117 HZ2 LYS 20 1HZ LYS 20 5.299 -0.951 1.313 118 HZ3 LYS 20 2HZ LYS 20 5.534 0.022 -0.051 119 H ALA 21 H ALA 21 -0.580 -2.338 -2.699 120 HA ALA 21 HA ALA 21 -2.230 -1.857 -5.095 121 HB1 ALA 21 3HB ALA 21 -2.227 -4.221 -4.037 122 HB2 ALA 21 1HB ALA 21 -3.229 -3.478 -2.789 123 HB3 ALA 21 2HB ALA 21 -3.765 -3.473 -4.469 124 H PHE 22 H PHE 22 -3.567 -0.173 -4.986 125 HA PHE 22 HA PHE 22 -4.294 0.878 -2.335 126 HB2 PHE 22 1HB PHE 22 -3.606 2.540 -4.767 127 HB3 PHE 22 2HB PHE 22 -4.076 3.156 -3.186 128 HD1 PHE 22 HD2 PHE 22 -2.542 3.044 -1.300 129 HD2 PHE 22 HD1 PHE 22 -1.397 1.694 -5.171 130 HE1 PHE 22 HE2 PHE 22 -0.182 3.067 -0.606 131 HE2 PHE 22 HE1 PHE 22 0.965 1.713 -4.483 132 HZ PHE 22 HZ PHE 22 1.575 2.402 -2.198 133 H GLY 23 H GLY 23 -6.342 1.817 -2.144 134 HA2 GLY 23 1HA GLY 23 -8.253 0.861 -4.124 135 HA3 GLY 23 2HA GLY 23 -8.633 1.506 -2.534 136 H LEU 24 H LEU 24 -6.912 3.879 -3.002 137 HA LEU 24 HA LEU 24 -8.718 5.317 -4.834 138 HB2 LEU 24 1HB LEU 24 -8.616 5.775 -2.238 139 HB3 LEU 24 2HB LEU 24 -7.208 6.732 -2.693 140 HG LEU 24 HG LEU 24 -9.881 7.162 -3.992 141 HD11 LEU 24 1HD1 LEU 24 -10.670 7.760 -1.986 142 HD12 LEU 24 2HD1 LEU 24 -9.656 9.188 -2.185 143 HD13 LEU 24 3HD1 LEU 24 -9.064 7.810 -1.258 144 HD21 LEU 24 3HD2 LEU 24 -7.356 8.765 -3.675 145 HD22 LEU 24 1HD2 LEU 24 -8.881 9.479 -4.197 146 HD23 LEU 24 2HD2 LEU 24 -8.124 8.214 -5.165 147 H SER 25 H SER 25 -7.858 6.572 -6.404 148 HA SER 25 HA SER 25 -5.326 6.124 -7.391 149 HB2 SER 25 1HB SER 25 -5.659 8.150 -8.768 150 HB3 SER 25 2HB SER 25 -7.105 7.142 -8.728 151 HG SER 25 HG SER 25 -7.641 9.319 -8.398 152 H ALA 26 H ALA 26 -6.369 9.080 -5.683 153 HA ALA 26 HA ALA 26 -4.077 10.476 -5.483 154 HB1 ALA 26 3HB ALA 26 -5.899 10.023 -3.125 155 HB2 ALA 26 1HB ALA 26 -4.865 11.421 -3.422 156 HB3 ALA 26 2HB ALA 26 -6.253 11.112 -4.466 157 H GLU 27 H GLU 27 -4.975 7.861 -3.231 158 HA GLU 27 HA GLU 27 -2.760 7.870 -1.604 159 HB2 GLU 27 1HB GLU 27 -4.325 5.487 -2.607 160 HB3 GLU 27 2HB GLU 27 -3.189 5.437 -1.267 161 HG2 GLU 27 1HG GLU 27 -5.630 7.191 -1.343 162 HG3 GLU 27 2HG GLU 27 -5.574 5.597 -0.594 163 H LEU 28 H LEU 28 -3.158 6.084 -4.655 164 HA LEU 28 HA LEU 28 -0.644 4.872 -4.702 165 HB2 LEU 28 1HB LEU 28 -2.293 4.102 -6.206 166 HB3 LEU 28 2HB LEU 28 -2.524 5.710 -6.890 167 HG LEU 28 HG LEU 28 -0.233 5.546 -7.866 168 HD11 LEU 28 1HD1 LEU 28 0.087 2.755 -7.908 169 HD12 LEU 28 2HD1 LEU 28 -0.157 3.206 -6.221 170 HD13 LEU 28 3HD1 LEU 28 1.137 3.956 -7.155 171 HD21 LEU 28 3HD2 LEU 28 -0.970 3.598 -9.475 172 HD22 LEU 28 1HD2 LEU 28 -1.824 5.141 -9.460 173 HD23 LEU 28 2HD2 LEU 28 -2.495 3.754 -8.601 174 H VAL 29 H VAL 29 -1.704 7.951 -6.130 175 HA VAL 29 HA VAL 29 0.721 8.677 -7.311 176 HB VAL 29 HB VAL 29 -1.383 10.503 -6.140 177 HG11 VAL 29 1HG1 VAL 29 0.439 11.891 -6.491 178 HG12 VAL 29 2HG1 VAL 29 0.989 10.982 -7.901 179 HG13 VAL 29 3HG1 VAL 29 -0.436 12.016 -8.017 180 HG21 VAL 29 3HG2 VAL 29 -2.697 9.888 -7.822 181 HG22 VAL 29 1HG2 VAL 29 -1.453 10.366 -8.977 182 HG23 VAL 29 2HG2 VAL 29 -1.483 8.720 -8.345 183 H ARG 30 H ARG 30 -0.568 9.516 -4.099 184 HA ARG 30 HA ARG 30 1.707 10.987 -3.281 185 HB2 ARG 30 1HB ARG 30 -0.674 9.818 -1.911 186 HB3 ARG 30 2HB ARG 30 0.686 10.342 -0.927 187 HG2 ARG 30 1HG ARG 30 -0.859 12.139 -1.031 188 HG3 ARG 30 2HG ARG 30 0.523 12.575 -2.038 189 HD2 ARG 30 1HD ARG 30 -0.807 11.671 -4.000 190 HD3 ARG 30 2HD ARG 30 -2.195 11.631 -2.914 191 HE ARG 30 HE ARG 30 -2.303 13.935 -2.996 192 HH11 ARG 30 1HH1 ARG 30 0.619 12.814 -4.520 193 HH12 ARG 30 2HH1 ARG 30 1.000 14.354 -5.218 194 HH21 ARG 30 1HH2 ARG 30 -1.812 15.967 -3.908 195 HH22 ARG 30 2HH2 ARG 30 -0.383 16.147 -4.868 196 H HIS 31 H HIS 31 1.207 7.673 -3.690 197 HA HIS 31 HA HIS 31 3.063 6.815 -1.641 198 HB2 HIS 31 1HB HIS 31 1.491 5.162 -1.941 199 HB3 HIS 31 2HB HIS 31 1.343 5.466 -3.669 200 HD1 HIS 31 HD1 HIS 31 3.776 3.885 -1.223 201 HD2 HIS 31 HD2 HIS 31 2.716 3.717 -5.237 202 HE1 HIS 31 HE1 HIS 31 5.094 1.972 -2.187 203 H GLN 32 H GLN 32 2.982 6.539 -5.200 204 HA GLN 32 HA GLN 32 5.451 5.579 -5.729 205 HB2 GLN 32 1HB GLN 32 4.121 7.861 -7.199 206 HB3 GLN 32 2HB GLN 32 5.419 6.859 -7.835 207 HG2 GLN 32 1HG GLN 32 3.834 4.889 -7.422 208 HG3 GLN 32 2HG GLN 32 2.575 6.114 -7.277 209 HE21 GLN 32 1HE2 GLN 32 1.439 5.706 -9.087 210 HE22 GLN 32 2HE2 GLN 32 2.072 5.842 -10.689 211 H ARG 33 H ARG 33 4.719 8.664 -4.362 212 HA ARG 33 HA ARG 33 6.901 10.209 -4.976 213 HB2 ARG 33 1HB ARG 33 5.393 9.946 -2.377 214 HB3 ARG 33 2HB ARG 33 6.626 11.171 -2.642 215 HG2 ARG 33 1HG ARG 33 5.141 11.671 -4.778 216 HG3 ARG 33 2HG ARG 33 3.891 10.953 -3.760 217 HD2 ARG 33 1HD ARG 33 4.076 12.612 -2.145 218 HD3 ARG 33 2HD ARG 33 5.692 13.081 -2.673 219 HE ARG 33 HE ARG 33 3.681 13.556 -4.658 220 HH11 ARG 33 1HH1 ARG 33 5.218 14.834 -1.808 221 HH12 ARG 33 2HH1 ARG 33 4.846 16.483 -2.189 222 HH21 ARG 33 1HH2 ARG 33 3.186 15.722 -5.171 223 HH22 ARG 33 2HH2 ARG 33 3.690 16.987 -4.101 224 H ILE 34 H ILE 34 6.681 7.644 -2.550 225 HA ILE 34 HA ILE 34 9.137 7.966 -1.303 226 HB ILE 34 HB ILE 34 9.004 5.658 -0.634 227 HG12 ILE 34 1HG1 ILE 34 6.722 5.259 -2.565 228 HG13 ILE 34 2HG1 ILE 34 8.386 4.871 -2.989 229 HG21 ILE 34 1HG2 ILE 34 6.469 7.227 -0.709 230 HG22 ILE 34 2HG2 ILE 34 6.465 5.605 -0.020 231 HG23 ILE 34 3HG2 ILE 34 7.517 6.848 0.657 232 HD11 ILE 34 3HD1 ILE 34 8.069 3.596 -0.588 233 HD12 ILE 34 1HD1 ILE 34 6.485 3.414 -1.341 234 HD13 ILE 34 2HD1 ILE 34 7.931 2.851 -2.180 235 H HIS 35 H HIS 35 8.391 6.703 -4.450 236 HA HIS 35 HA HIS 35 10.987 5.488 -4.825 237 HB2 HIS 35 1HB HIS 35 8.817 6.038 -6.860 238 HB3 HIS 35 2HB HIS 35 10.209 4.982 -7.078 239 HD1 HIS 35 HD1 HIS 35 10.078 3.386 -4.458 240 HD2 HIS 35 HD2 HIS 35 6.775 4.241 -6.829 241 HE1 HIS 35 HE1 HIS 35 8.372 1.626 -3.896 242 H THR 36 H THR 36 9.503 8.558 -5.345 243 HA THR 36 HA THR 36 11.687 9.433 -7.093 244 HB THR 36 HB THR 36 10.346 11.530 -7.337 245 HG1 THR 36 HG1 THR 36 9.169 11.075 -5.273 246 HG21 THR 36 3HG2 THR 36 8.285 10.065 -8.356 247 HG22 THR 36 1HG2 THR 36 9.554 8.848 -8.233 248 HG23 THR 36 2HG2 THR 36 9.831 10.319 -9.165 249 H GLY 37 H GLY 37 13.407 10.350 -6.197 250 HA2 GLY 37 1HA GLY 37 14.727 11.586 -4.783 251 HA3 GLY 37 2HA GLY 37 13.277 12.493 -4.378 252 H GLU 38 H GLU 38 14.995 9.472 -3.660 253 HA GLU 38 HA GLU 38 14.429 9.829 -0.842 254 HB2 GLU 38 1HB GLU 38 12.496 8.517 -1.931 255 HB3 GLU 38 2HB GLU 38 13.652 7.203 -2.086 256 HG2 GLU 38 1HG GLU 38 12.392 6.838 -0.108 257 HG3 GLU 38 2HG GLU 38 14.018 7.320 0.371 258 H LYS 39 H LYS 39 16.031 9.051 0.411 259 HA LYS 39 HA LYS 39 18.491 8.338 -0.660 260 HB2 LYS 39 1HB LYS 39 17.360 7.835 2.096 261 HB3 LYS 39 2HB LYS 39 19.046 7.573 1.670 262 HG2 LYS 39 1HG LYS 39 17.662 10.223 1.358 263 HG3 LYS 39 2HG LYS 39 18.536 9.745 2.815 264 HD2 LYS 39 1HD LYS 39 20.479 9.241 1.157 265 HD3 LYS 39 2HD LYS 39 19.586 10.306 0.069 266 HE2 LYS 39 1HE LYS 39 19.549 11.855 2.217 267 HE3 LYS 39 2HE LYS 39 20.991 10.922 2.617 268 HZ1 LYS 39 3HZ LYS 39 20.821 11.998 -0.088 269 HZ2 LYS 39 1HZ LYS 39 22.162 11.835 0.930 270 HZ3 LYS 39 2HZ LYS 39 21.078 13.113 1.158 271 HA PRO 40 HA PRO 40 18.272 4.062 -1.633 272 HB2 PRO 40 1HB PRO 40 20.810 3.275 -1.078 273 HB3 PRO 40 2HB PRO 40 20.398 4.271 -2.479 274 HG2 PRO 40 1HG PRO 40 21.512 5.101 0.173 275 HG3 PRO 40 2HG PRO 40 21.967 5.646 -1.452 276 HD2 PRO 40 1HD PRO 40 20.356 7.094 0.173 277 HD3 PRO 40 2HD PRO 40 20.192 7.109 -1.595 278 H SER 41 H SER 41 16.789 3.604 0.156 279 HA SER 41 HA SER 41 17.871 1.612 1.913 280 HB2 SER 41 1HB SER 41 17.467 2.615 4.006 281 HB3 SER 41 2HB SER 41 18.265 3.880 3.071 282 HG SER 41 HG SER 41 16.316 4.515 4.252 283 H GLY 42 H GLY 42 16.268 0.301 2.864 284 HA2 GLY 42 1HA GLY 42 13.725 0.368 3.337 285 HA3 GLY 42 2HA GLY 42 13.631 0.622 1.601 286 HA PRO 43 HA PRO 43 15.234 -3.893 2.478 287 HB2 PRO 43 1HB PRO 43 14.496 -4.873 4.899 288 HB3 PRO 43 2HB PRO 43 16.040 -4.058 4.623 289 HG2 PRO 43 1HG PRO 43 13.508 -2.974 5.797 290 HG3 PRO 43 2HG PRO 43 15.182 -2.734 6.332 291 HD2 PRO 43 1HD PRO 43 13.836 -0.884 4.884 292 HD3 PRO 43 2HD PRO 43 15.590 -1.115 4.742 293 H SER 44 H SER 44 12.285 -2.380 2.890 294 HA SER 44 HA SER 44 10.669 -4.791 2.926 295 HB2 SER 44 1HB SER 44 10.138 -2.439 3.996 296 HB3 SER 44 2HB SER 44 9.526 -2.078 2.382 297 HG SER 44 HG SER 44 7.995 -3.604 2.602 298 H SER 45 H SER 45 10.993 -1.994 0.734 299 HA SER 45 HA SER 45 9.619 -3.284 -1.401 300 HB2 SER 45 1HB SER 45 11.454 -0.880 -1.529 301 HB3 SER 45 2HB SER 45 10.257 -1.350 -2.734 302 HG SER 45 HG SER 45 9.762 0.316 -0.958 303 H GLY 46 H GLY 46 10.468 -5.092 -2.247 304 HA2 GLY 46 1HA GLY 46 13.343 -5.083 -2.917 305 HA3 GLY 46 2HA GLY 46 12.397 -6.531 -2.603 Start of MODEL 8 1 H1 GLY 1 H GLY 1 5.996 -19.521 0.486 2 HA2 GLY 1 1HA GLY 1 7.703 -21.836 1.096 3 HA3 GLY 1 2HA GLY 1 6.758 -20.926 2.265 4 H SER 2 H SER 2 6.434 -23.454 2.608 5 HA SER 2 HA SER 2 4.658 -24.860 0.963 6 HB2 SER 2 1HB SER 2 5.459 -25.074 3.841 7 HB3 SER 2 2HB SER 2 4.109 -26.043 3.249 8 HG SER 2 HG SER 2 5.832 -26.477 1.464 9 H SER 3 H SER 3 3.929 -23.206 4.041 10 HA SER 3 HA SER 3 1.099 -23.318 3.536 11 HB2 SER 3 1HB SER 3 2.717 -21.967 5.707 12 HB3 SER 3 2HB SER 3 0.955 -21.975 5.655 13 HG SER 3 HG SER 3 1.146 -23.801 6.672 14 H GLY 4 H GLY 4 -0.095 -21.867 2.490 15 HA2 GLY 4 1HA GLY 4 1.100 -19.214 1.973 16 HA3 GLY 4 2HA GLY 4 0.086 -20.065 0.816 17 H SER 5 H SER 5 -0.158 -17.392 2.140 18 HA SER 5 HA SER 5 -2.918 -17.750 3.083 19 HB2 SER 5 1HB SER 5 -0.762 -16.072 4.374 20 HB3 SER 5 2HB SER 5 -2.479 -15.847 4.706 21 HG SER 5 HG SER 5 -1.390 -18.417 4.923 22 H SER 6 H SER 6 -4.183 -15.706 2.988 23 HA SER 6 HA SER 6 -3.213 -13.611 1.260 24 HB2 SER 6 1HB SER 6 -4.084 -15.664 -0.160 25 HB3 SER 6 2HB SER 6 -5.663 -14.983 0.231 26 HG SER 6 HG SER 6 -4.941 -14.073 -1.681 27 H GLY 7 H GLY 7 -4.985 -11.974 0.831 28 HA2 GLY 7 1HA GLY 7 -7.001 -11.996 2.981 29 HA3 GLY 7 2HA GLY 7 -5.952 -10.602 2.766 30 H SER 8 H SER 8 -7.956 -9.402 2.519 31 HA SER 8 HA SER 8 -9.231 -9.782 -0.105 32 HB2 SER 8 1HB SER 8 -11.177 -8.737 0.746 33 HB3 SER 8 2HB SER 8 -10.634 -9.802 2.041 34 HG SER 8 HG SER 8 -11.153 -7.326 2.325 35 H GLY 9 H GLY 9 -6.765 -8.623 -0.193 36 HA2 GLY 9 1HA GLY 9 -7.177 -5.724 -0.277 37 HA3 GLY 9 2HA GLY 9 -5.636 -6.555 -0.425 38 H GLU 10 H GLU 10 -8.751 -6.668 -2.163 39 HA GLU 10 HA GLU 10 -7.299 -6.815 -4.685 40 HB2 GLU 10 1HB GLU 10 -10.212 -7.128 -3.969 41 HB3 GLU 10 2HB GLU 10 -9.639 -7.107 -5.631 42 HG2 GLU 10 1HG GLU 10 -8.532 -9.028 -3.617 43 HG3 GLU 10 2HG GLU 10 -10.011 -9.371 -4.513 44 H LYS 11 H LYS 11 -6.525 -4.796 -5.119 45 HA LYS 11 HA LYS 11 -8.542 -2.673 -5.457 46 HB2 LYS 11 1HB LYS 11 -5.631 -2.262 -4.758 47 HB3 LYS 11 2HB LYS 11 -6.871 -1.021 -4.877 48 HG2 LYS 11 1HG LYS 11 -6.802 -3.245 -2.847 49 HG3 LYS 11 2HG LYS 11 -6.354 -1.562 -2.557 50 HD2 LYS 11 1HD LYS 11 -8.768 -1.096 -3.485 51 HD3 LYS 11 2HD LYS 11 -9.048 -2.768 -2.994 52 HE2 LYS 11 1HE LYS 11 -8.125 -2.137 -0.736 53 HE3 LYS 11 2HE LYS 11 -8.171 -0.458 -1.272 54 HZ1 LYS 11 3HZ LYS 11 -10.497 -0.514 -1.439 55 HZ2 LYS 11 1HZ LYS 11 -10.149 -1.278 0.030 56 HZ3 LYS 11 2HZ LYS 11 -10.563 -2.200 -1.326 57 HA PRO 12 HA PRO 12 -7.357 -2.576 -9.695 58 HB2 PRO 12 1HB PRO 12 -8.147 -0.052 -10.309 59 HB3 PRO 12 2HB PRO 12 -9.285 -1.380 -10.052 60 HG2 PRO 12 1HG PRO 12 -8.447 0.788 -8.165 61 HG3 PRO 12 2HG PRO 12 -10.067 0.136 -8.471 62 HD2 PRO 12 1HD PRO 12 -8.585 -0.592 -6.325 63 HD3 PRO 12 2HD PRO 12 -9.720 -1.700 -7.122 64 H TYR 13 H TYR 13 -6.586 0.432 -7.931 65 HA TYR 13 HA TYR 13 -4.401 1.097 -9.631 66 HB2 TYR 13 1HB TYR 13 -5.047 2.110 -6.854 67 HB3 TYR 13 2HB TYR 13 -3.920 2.852 -7.984 68 HD1 TYR 13 HD1 TYR 13 -4.739 4.043 -9.957 69 HD2 TYR 13 HD2 TYR 13 -7.435 2.346 -7.136 70 HE1 TYR 13 HE1 TYR 13 -6.569 5.384 -10.908 71 HE2 TYR 13 HE2 TYR 13 -9.272 3.681 -8.080 72 HH TYR 13 HH TYR 13 -9.450 5.900 -9.389 73 H VAL 14 H VAL 14 -2.892 -0.516 -9.725 74 HA VAL 14 HA VAL 14 -1.575 -1.254 -7.194 75 HB VAL 14 HB VAL 14 -1.693 -2.785 -9.796 76 HG11 VAL 14 1HG1 VAL 14 -0.633 -4.185 -7.480 77 HG12 VAL 14 2HG1 VAL 14 -0.002 -4.077 -9.124 78 HG13 VAL 14 3HG1 VAL 14 0.361 -2.808 -7.954 79 HG21 VAL 14 3HG2 VAL 14 -3.350 -2.757 -7.438 80 HG22 VAL 14 1HG2 VAL 14 -3.578 -3.618 -8.960 81 HG23 VAL 14 2HG2 VAL 14 -2.618 -4.345 -7.671 82 H CYS 15 H CYS 15 0.187 -0.047 -6.918 83 HA CYS 15 HA CYS 15 1.581 1.453 -8.706 84 HB2 CYS 15 1HB CYS 15 1.969 1.458 -6.262 85 HB3 CYS 15 2HB CYS 15 2.807 -0.084 -6.406 86 H ASP 16 H ASP 16 2.813 1.092 -10.427 87 HA ASP 16 HA ASP 16 3.533 -1.643 -11.103 88 HB2 ASP 16 1HB ASP 16 2.497 0.100 -12.709 89 HB3 ASP 16 2HB ASP 16 4.123 0.772 -12.795 90 H TYR 17 H TYR 17 4.907 0.214 -9.047 91 HA TYR 17 HA TYR 17 7.634 0.094 -10.130 92 HB2 TYR 17 1HB TYR 17 6.503 2.200 -8.987 93 HB3 TYR 17 2HB TYR 17 7.019 1.392 -7.512 94 HD1 TYR 17 HD2 TYR 17 9.475 0.845 -7.232 95 HD2 TYR 17 HD1 TYR 17 8.033 3.418 -10.299 96 HE1 TYR 17 HE2 TYR 17 11.737 1.771 -7.511 97 HE2 TYR 17 HE1 TYR 17 10.291 4.350 -10.586 98 HH TYR 17 HH TYR 17 12.352 4.537 -9.550 99 H CYS 18 H CYS 18 5.943 -0.506 -7.045 100 HA CYS 18 HA CYS 18 7.925 -2.609 -6.473 101 HB2 CYS 18 1HB CYS 18 7.229 -2.307 -4.083 102 HB3 CYS 18 2HB CYS 18 8.005 -0.896 -4.793 103 H GLY 19 H GLY 19 4.485 -1.813 -6.444 104 HA2 GLY 19 1HA GLY 19 3.071 -3.691 -7.314 105 HA3 GLY 19 2HA GLY 19 3.908 -4.696 -6.141 106 H LYS 20 H LYS 20 3.470 -1.680 -4.820 107 HA LYS 20 HA LYS 20 1.613 -2.598 -2.894 108 HB2 LYS 20 1HB LYS 20 3.399 -0.643 -2.849 109 HB3 LYS 20 2HB LYS 20 2.020 0.324 -3.355 110 HG2 LYS 20 1HG LYS 20 0.890 -0.004 -1.372 111 HG3 LYS 20 2HG LYS 20 1.780 -1.479 -0.989 112 HD2 LYS 20 1HD LYS 20 3.677 -0.295 -0.304 113 HD3 LYS 20 2HD LYS 20 3.161 1.181 -1.123 114 HE2 LYS 20 1HE LYS 20 1.544 1.652 0.506 115 HE3 LYS 20 2HE LYS 20 1.580 0.008 1.142 116 HZ1 LYS 20 3HZ LYS 20 2.973 0.791 2.665 117 HZ2 LYS 20 1HZ LYS 20 3.189 2.257 1.849 118 HZ3 LYS 20 2HZ LYS 20 4.139 0.916 1.446 119 H ALA 21 H ALA 21 -0.525 -2.730 -2.996 120 HA ALA 21 HA ALA 21 -1.938 -1.597 -5.257 121 HB1 ALA 21 3HB ALA 21 -3.552 -2.903 -3.202 122 HB2 ALA 21 1HB ALA 21 -3.437 -3.225 -4.932 123 HB3 ALA 21 2HB ALA 21 -2.244 -3.907 -3.825 124 H PHE 22 H PHE 22 -3.992 -0.432 -4.943 125 HA PHE 22 HA PHE 22 -4.407 0.945 -2.445 126 HB2 PHE 22 1HB PHE 22 -3.597 2.536 -4.888 127 HB3 PHE 22 2HB PHE 22 -4.096 3.202 -3.337 128 HD1 PHE 22 HD2 PHE 22 -2.637 3.004 -1.374 129 HD2 PHE 22 HD1 PHE 22 -1.397 1.686 -5.227 130 HE1 PHE 22 HE2 PHE 22 -0.301 2.963 -0.604 131 HE2 PHE 22 HE1 PHE 22 0.942 1.643 -4.462 132 HZ PHE 22 HZ PHE 22 1.492 2.283 -2.149 133 H GLY 23 H GLY 23 -6.477 1.660 -2.229 134 HA2 GLY 23 1HA GLY 23 -8.343 0.866 -4.293 135 HA3 GLY 23 2HA GLY 23 -8.747 1.484 -2.698 136 H LEU 24 H LEU 24 -6.987 3.842 -3.079 137 HA LEU 24 HA LEU 24 -8.746 5.345 -4.903 138 HB2 LEU 24 1HB LEU 24 -7.556 6.012 -2.251 139 HB3 LEU 24 2HB LEU 24 -7.871 7.310 -3.401 140 HG LEU 24 HG LEU 24 -9.686 7.105 -1.798 141 HD11 LEU 24 1HD1 LEU 24 -9.935 7.093 -4.601 142 HD12 LEU 24 2HD1 LEU 24 -11.063 7.743 -3.412 143 HD13 LEU 24 3HD1 LEU 24 -11.234 6.079 -3.971 144 HD21 LEU 24 3HD2 LEU 24 -10.565 4.491 -2.870 145 HD22 LEU 24 1HD2 LEU 24 -10.756 5.182 -1.258 146 HD23 LEU 24 2HD2 LEU 24 -9.212 4.476 -1.738 147 H SER 25 H SER 25 -7.854 6.758 -6.358 148 HA SER 25 HA SER 25 -5.327 6.232 -7.383 149 HB2 SER 25 1HB SER 25 -5.614 8.392 -8.636 150 HB3 SER 25 2HB SER 25 -6.992 7.298 -8.760 151 HG SER 25 HG SER 25 -8.189 8.678 -7.696 152 H ALA 26 H ALA 26 -6.333 9.119 -5.543 153 HA ALA 26 HA ALA 26 -3.976 10.449 -5.311 154 HB1 ALA 26 3HB ALA 26 -4.809 11.478 -3.350 155 HB2 ALA 26 1HB ALA 26 -6.215 11.095 -4.344 156 HB3 ALA 26 2HB ALA 26 -5.812 10.082 -2.957 157 H GLU 27 H GLU 27 -5.010 7.689 -3.337 158 HA GLU 27 HA GLU 27 -2.887 7.631 -1.541 159 HB2 GLU 27 1HB GLU 27 -4.589 5.418 -2.680 160 HB3 GLU 27 2HB GLU 27 -3.383 5.135 -1.432 161 HG2 GLU 27 1HG GLU 27 -5.540 7.180 -1.078 162 HG3 GLU 27 2HG GLU 27 -5.813 5.476 -0.717 163 H LEU 28 H LEU 28 -3.166 6.201 -4.764 164 HA LEU 28 HA LEU 28 -0.657 4.874 -4.701 165 HB2 LEU 28 1HB LEU 28 -2.255 4.082 -6.242 166 HB3 LEU 28 2HB LEU 28 -2.512 5.689 -6.918 167 HG LEU 28 HG LEU 28 -0.152 5.560 -7.808 168 HD11 LEU 28 1HD1 LEU 28 0.703 3.219 -8.098 169 HD12 LEU 28 2HD1 LEU 28 -0.481 2.712 -6.893 170 HD13 LEU 28 3HD1 LEU 28 0.791 3.852 -6.454 171 HD21 LEU 28 3HD2 LEU 28 -0.791 4.178 -9.716 172 HD22 LEU 28 1HD2 LEU 28 -2.117 5.228 -9.219 173 HD23 LEU 28 2HD2 LEU 28 -2.142 3.517 -8.794 174 H VAL 29 H VAL 29 -1.727 7.995 -5.996 175 HA VAL 29 HA VAL 29 0.689 8.753 -7.200 176 HB VAL 29 HB VAL 29 -1.417 10.532 -5.963 177 HG11 VAL 29 1HG1 VAL 29 -0.521 12.325 -7.209 178 HG12 VAL 29 2HG1 VAL 29 0.858 11.553 -6.423 179 HG13 VAL 29 3HG1 VAL 29 0.535 11.257 -8.132 180 HG21 VAL 29 3HG2 VAL 29 -1.709 10.652 -8.687 181 HG22 VAL 29 1HG2 VAL 29 -1.323 8.952 -8.416 182 HG23 VAL 29 2HG2 VAL 29 -2.699 9.686 -7.592 183 H ARG 30 H ARG 30 -0.564 9.402 -3.938 184 HA ARG 30 HA ARG 30 1.676 10.906 -3.079 185 HB2 ARG 30 1HB ARG 30 0.729 10.810 -0.907 186 HB3 ARG 30 2HB ARG 30 -0.626 10.873 -2.026 187 HG2 ARG 30 1HG ARG 30 -1.127 8.595 -1.711 188 HG3 ARG 30 2HG ARG 30 0.417 8.288 -0.915 189 HD2 ARG 30 1HD ARG 30 -0.387 9.976 0.846 190 HD3 ARG 30 2HD ARG 30 -1.984 9.748 0.135 191 HE ARG 30 HE ARG 30 -1.009 7.220 0.655 192 HH11 ARG 30 1HH1 ARG 30 -1.755 10.087 2.484 193 HH12 ARG 30 2HH1 ARG 30 -2.159 9.218 3.928 194 HH21 ARG 30 1HH2 ARG 30 -1.538 6.065 2.549 195 HH22 ARG 30 2HH2 ARG 30 -2.034 6.931 3.964 196 H HIS 31 H HIS 31 1.102 7.529 -3.414 197 HA HIS 31 HA HIS 31 3.089 6.664 -1.536 198 HB2 HIS 31 1HB HIS 31 1.523 5.003 -1.873 199 HB3 HIS 31 2HB HIS 31 1.374 5.345 -3.594 200 HD1 HIS 31 HD1 HIS 31 3.707 3.645 -1.153 201 HD2 HIS 31 HD2 HIS 31 2.904 3.766 -5.227 202 HE1 HIS 31 HE1 HIS 31 5.093 1.807 -2.166 203 H GLN 32 H GLN 32 2.930 6.856 -5.085 204 HA GLN 32 HA GLN 32 5.403 5.857 -5.739 205 HB2 GLN 32 1HB GLN 32 3.905 8.155 -7.004 206 HB3 GLN 32 2HB GLN 32 5.309 7.382 -7.727 207 HG2 GLN 32 1HG GLN 32 4.159 5.344 -8.021 208 HG3 GLN 32 2HG GLN 32 2.830 5.862 -6.986 209 HE21 GLN 32 1HE2 GLN 32 1.891 4.971 -9.159 210 HE22 GLN 32 2HE2 GLN 32 1.493 6.189 -10.317 211 H ARG 33 H ARG 33 4.691 8.722 -4.014 212 HA ARG 33 HA ARG 33 6.777 10.420 -4.599 213 HB2 ARG 33 1HB ARG 33 5.480 9.821 -1.938 214 HB3 ARG 33 2HB ARG 33 6.607 11.148 -2.191 215 HG2 ARG 33 1HG ARG 33 4.947 11.785 -4.114 216 HG3 ARG 33 2HG ARG 33 3.816 10.817 -3.166 217 HD2 ARG 33 1HD ARG 33 3.998 12.228 -1.302 218 HD3 ARG 33 2HD ARG 33 5.471 12.983 -1.911 219 HE ARG 33 HE ARG 33 3.218 13.417 -3.620 220 HH11 ARG 33 1HH1 ARG 33 4.839 14.517 -0.742 221 HH12 ARG 33 2HH1 ARG 33 4.207 16.127 -0.844 222 HH21 ARG 33 1HH2 ARG 33 2.379 15.534 -3.765 223 HH22 ARG 33 2HH2 ARG 33 2.807 16.704 -2.563 224 H ILE 34 H ILE 34 6.838 7.412 -2.843 225 HA ILE 34 HA ILE 34 9.410 7.777 -1.661 226 HB ILE 34 HB ILE 34 9.317 5.458 -1.058 227 HG12 ILE 34 1HG1 ILE 34 6.842 5.109 -2.741 228 HG13 ILE 34 2HG1 ILE 34 8.449 4.775 -3.378 229 HG21 ILE 34 1HG2 ILE 34 6.847 7.082 -0.788 230 HG22 ILE 34 2HG2 ILE 34 6.794 5.402 -0.257 231 HG23 ILE 34 3HG2 ILE 34 7.969 6.513 0.447 232 HD11 ILE 34 3HD1 ILE 34 6.820 3.002 -2.062 233 HD12 ILE 34 1HD1 ILE 34 8.550 2.813 -2.343 234 HD13 ILE 34 2HD1 ILE 34 7.973 3.490 -0.820 235 H HIS 35 H HIS 35 8.261 6.657 -4.742 236 HA HIS 35 HA HIS 35 10.794 5.464 -5.482 237 HB2 HIS 35 1HB HIS 35 8.340 6.016 -7.164 238 HB3 HIS 35 2HB HIS 35 9.721 5.033 -7.644 239 HD1 HIS 35 HD1 HIS 35 10.119 3.171 -5.359 240 HD2 HIS 35 HD2 HIS 35 6.335 4.282 -6.666 241 HE1 HIS 35 HE1 HIS 35 8.573 1.352 -4.568 242 H THR 36 H THR 36 10.498 8.385 -4.807 243 HA THR 36 HA THR 36 12.170 9.367 -6.938 244 HB THR 36 HB THR 36 10.731 11.426 -7.287 245 HG1 THR 36 HG1 THR 36 8.573 11.274 -6.726 246 HG21 THR 36 3HG2 THR 36 9.443 8.873 -8.239 247 HG22 THR 36 1HG2 THR 36 10.958 9.491 -8.896 248 HG23 THR 36 2HG2 THR 36 9.478 10.438 -9.052 249 H GLY 37 H GLY 37 12.970 11.590 -6.476 250 HA2 GLY 37 1HA GLY 37 13.668 13.273 -5.044 251 HA3 GLY 37 2HA GLY 37 12.561 12.652 -3.829 252 H GLU 38 H GLU 38 13.285 11.208 -2.301 253 HA GLU 38 HA GLU 38 15.877 11.337 -1.425 254 HB2 GLU 38 1HB GLU 38 13.651 9.409 -0.972 255 HB3 GLU 38 2HB GLU 38 15.252 8.961 -0.401 256 HG2 GLU 38 1HG GLU 38 15.367 10.970 0.946 257 HG3 GLU 38 2HG GLU 38 13.802 11.495 0.330 258 H LYS 39 H LYS 39 14.656 9.523 -4.055 259 HA LYS 39 HA LYS 39 17.280 8.229 -4.372 260 HB2 LYS 39 1HB LYS 39 15.250 6.725 -3.681 261 HB3 LYS 39 2HB LYS 39 14.789 6.897 -5.369 262 HG2 LYS 39 1HG LYS 39 17.531 5.979 -4.586 263 HG3 LYS 39 2HG LYS 39 16.173 4.857 -4.701 264 HD2 LYS 39 1HD LYS 39 16.971 6.704 -6.942 265 HD3 LYS 39 2HD LYS 39 17.617 5.070 -6.767 266 HE2 LYS 39 1HE LYS 39 15.247 4.243 -6.757 267 HE3 LYS 39 2HE LYS 39 14.743 5.879 -7.179 268 HZ1 LYS 39 3HZ LYS 39 16.169 3.897 -8.798 269 HZ2 LYS 39 1HZ LYS 39 16.496 5.535 -9.072 270 HZ3 LYS 39 2HZ LYS 39 14.918 4.949 -9.236 271 HA PRO 40 HA PRO 40 16.353 10.802 -8.083 272 HB2 PRO 40 1HB PRO 40 18.914 11.645 -8.402 273 HB3 PRO 40 2HB PRO 40 17.767 12.446 -7.322 274 HG2 PRO 40 1HG PRO 40 19.922 10.473 -6.670 275 HG3 PRO 40 2HG PRO 40 19.470 11.959 -5.815 276 HD2 PRO 40 1HD PRO 40 18.693 9.504 -4.978 277 HD3 PRO 40 2HD PRO 40 17.694 10.954 -4.744 278 H SER 41 H SER 41 19.340 8.907 -7.594 279 HA SER 41 HA SER 41 18.781 7.055 -9.640 280 HB2 SER 41 1HB SER 41 19.206 9.099 -11.043 281 HB3 SER 41 2HB SER 41 20.856 9.112 -10.422 282 HG SER 41 HG SER 41 19.606 7.248 -12.117 283 H GLY 42 H GLY 42 20.672 5.644 -10.119 284 HA2 GLY 42 1HA GLY 42 23.102 5.828 -8.716 285 HA3 GLY 42 2HA GLY 42 21.975 4.884 -7.752 286 HA PRO 43 HA PRO 43 22.911 1.263 -10.028 287 HB2 PRO 43 1HB PRO 43 20.496 0.044 -10.254 288 HB3 PRO 43 2HB PRO 43 21.380 0.149 -8.727 289 HG2 PRO 43 1HG PRO 43 19.113 1.832 -9.723 290 HG3 PRO 43 2HG PRO 43 19.377 1.154 -8.105 291 HD2 PRO 43 1HD PRO 43 19.922 3.737 -8.708 292 HD3 PRO 43 2HD PRO 43 20.857 2.818 -7.511 293 H SER 44 H SER 44 20.013 2.918 -11.261 294 HA SER 44 HA SER 44 20.517 1.889 -13.939 295 HB2 SER 44 1HB SER 44 18.191 2.208 -12.718 296 HB3 SER 44 2HB SER 44 18.334 3.846 -13.356 297 HG SER 44 HG SER 44 17.835 1.482 -14.664 298 H SER 45 H SER 45 20.765 3.248 -15.770 299 HA SER 45 HA SER 45 22.647 5.255 -15.546 300 HB2 SER 45 1HB SER 45 22.262 4.166 -17.666 301 HB3 SER 45 2HB SER 45 20.611 4.781 -17.734 302 HG SER 45 HG SER 45 21.438 6.862 -17.958 303 H GLY 46 H GLY 46 22.519 7.552 -15.923 304 HA2 GLY 46 1HA GLY 46 20.608 9.320 -16.204 305 HA3 GLY 46 2HA GLY 46 20.158 8.704 -14.621 Start of MODEL 9 1 H1 GLY 1 H GLY 1 2.968 -24.529 2.167 2 HA2 GLY 1 1HA GLY 1 2.087 -22.150 3.650 3 HA3 GLY 1 2HA GLY 1 2.134 -22.085 1.895 4 H SER 2 H SER 2 0.786 -23.619 0.712 5 HA SER 2 HA SER 2 -1.205 -24.620 0.257 6 HB2 SER 2 1HB SER 2 -0.310 -26.089 2.234 7 HB3 SER 2 2HB SER 2 -1.590 -25.299 3.154 8 HG SER 2 HG SER 2 -2.842 -25.996 1.079 9 H SER 3 H SER 3 -1.217 -21.877 0.708 10 HA SER 3 HA SER 3 -3.719 -21.419 2.187 11 HB2 SER 3 1HB SER 3 -1.755 -20.081 2.906 12 HB3 SER 3 2HB SER 3 -1.657 -19.391 1.287 13 HG SER 3 HG SER 3 -2.986 -17.961 2.062 14 H GLY 4 H GLY 4 -5.406 -21.615 0.848 15 HA2 GLY 4 1HA GLY 4 -5.183 -20.719 -1.922 16 HA3 GLY 4 2HA GLY 4 -6.515 -21.631 -1.228 17 H SER 5 H SER 5 -6.962 -19.464 -2.884 18 HA SER 5 HA SER 5 -8.620 -17.847 -1.207 19 HB2 SER 5 1HB SER 5 -6.115 -16.669 -2.397 20 HB3 SER 5 2HB SER 5 -7.527 -15.670 -2.052 21 HG SER 5 HG SER 5 -5.720 -16.119 -0.372 22 H SER 6 H SER 6 -10.221 -16.801 -2.352 23 HA SER 6 HA SER 6 -10.104 -16.387 -5.171 24 HB2 SER 6 1HB SER 6 -10.447 -18.717 -5.426 25 HB3 SER 6 2HB SER 6 -11.620 -18.770 -4.110 26 HG SER 6 HG SER 6 -11.942 -17.607 -6.676 27 H GLY 7 H GLY 7 -11.239 -14.590 -5.441 28 HA2 GLY 7 1HA GLY 7 -13.169 -13.267 -5.457 29 HA3 GLY 7 2HA GLY 7 -13.898 -14.357 -4.286 30 H SER 8 H SER 8 -11.079 -12.174 -4.439 31 HA SER 8 HA SER 8 -11.754 -11.281 -1.717 32 HB2 SER 8 1HB SER 8 -9.541 -12.235 -1.810 33 HB3 SER 8 2HB SER 8 -9.123 -11.250 -3.212 34 HG SER 8 HG SER 8 -9.432 -10.483 -0.524 35 H GLY 9 H GLY 9 -10.778 -10.149 -4.928 36 HA2 GLY 9 1HA GLY 9 -11.533 -8.209 -5.992 37 HA3 GLY 9 2HA GLY 9 -12.223 -7.668 -4.469 38 H GLU 10 H GLU 10 -9.051 -8.285 -5.970 39 HA GLU 10 HA GLU 10 -7.543 -6.709 -4.223 40 HB2 GLU 10 1HB GLU 10 -7.154 -7.735 -6.996 41 HB3 GLU 10 2HB GLU 10 -6.053 -6.497 -6.408 42 HG2 GLU 10 1HG GLU 10 -6.586 -9.010 -4.863 43 HG3 GLU 10 2HG GLU 10 -5.358 -8.926 -6.124 44 H LYS 11 H LYS 11 -6.578 -4.622 -4.553 45 HA LYS 11 HA LYS 11 -8.462 -2.646 -5.322 46 HB2 LYS 11 1HB LYS 11 -5.570 -2.547 -4.497 47 HB3 LYS 11 2HB LYS 11 -6.431 -1.096 -4.994 48 HG2 LYS 11 1HG LYS 11 -7.756 -1.074 -3.131 49 HG3 LYS 11 2HG LYS 11 -7.644 -2.819 -2.896 50 HD2 LYS 11 1HD LYS 11 -5.161 -1.206 -2.621 51 HD3 LYS 11 2HD LYS 11 -6.360 -1.112 -1.329 52 HE2 LYS 11 1HE LYS 11 -6.274 -3.499 -1.014 53 HE3 LYS 11 2HE LYS 11 -5.209 -3.682 -2.408 54 HZ1 LYS 11 3HZ LYS 11 -3.517 -2.419 -1.236 55 HZ2 LYS 11 1HZ LYS 11 -3.978 -3.774 -0.333 56 HZ3 LYS 11 2HZ LYS 11 -4.539 -2.238 0.100 57 HA PRO 12 HA PRO 12 -7.592 -2.213 -9.616 58 HB2 PRO 12 1HB PRO 12 -8.446 0.339 -9.973 59 HB3 PRO 12 2HB PRO 12 -9.552 -1.020 -9.739 60 HG2 PRO 12 1HG PRO 12 -8.596 1.007 -7.754 61 HG3 PRO 12 2HG PRO 12 -10.229 0.358 -7.993 62 HD2 PRO 12 1HD PRO 12 -8.589 -0.513 -6.022 63 HD3 PRO 12 2HD PRO 12 -9.770 -1.572 -6.820 64 H TYR 13 H TYR 13 -6.681 0.607 -7.628 65 HA TYR 13 HA TYR 13 -4.590 1.370 -9.448 66 HB2 TYR 13 1HB TYR 13 -5.051 2.384 -6.640 67 HB3 TYR 13 2HB TYR 13 -4.160 3.183 -7.930 68 HD1 TYR 13 HD1 TYR 13 -5.339 4.277 -9.767 69 HD2 TYR 13 HD2 TYR 13 -7.470 2.418 -6.588 70 HE1 TYR 13 HE1 TYR 13 -7.385 5.453 -10.458 71 HE2 TYR 13 HE2 TYR 13 -9.523 3.588 -7.272 72 HH TYR 13 HH TYR 13 -9.491 6.076 -9.718 73 H VAL 14 H VAL 14 -2.835 0.126 -9.586 74 HA VAL 14 HA VAL 14 -1.479 -0.625 -7.084 75 HB VAL 14 HB VAL 14 -2.402 -2.675 -7.835 76 HG11 VAL 14 1HG1 VAL 14 -1.981 -3.507 -10.168 77 HG12 VAL 14 2HG1 VAL 14 -3.085 -2.136 -10.050 78 HG13 VAL 14 3HG1 VAL 14 -1.418 -1.885 -10.569 79 HG21 VAL 14 3HG2 VAL 14 -0.149 -2.956 -7.118 80 HG22 VAL 14 1HG2 VAL 14 -0.366 -3.958 -8.553 81 HG23 VAL 14 2HG2 VAL 14 0.479 -2.415 -8.675 82 H CYS 15 H CYS 15 0.716 -0.401 -7.056 83 HA CYS 15 HA CYS 15 1.873 1.177 -9.191 84 HB2 CYS 15 1HB CYS 15 2.424 1.934 -7.014 85 HB3 CYS 15 2HB CYS 15 2.849 0.314 -6.473 86 H ASP 16 H ASP 16 3.800 0.641 -10.305 87 HA ASP 16 HA ASP 16 4.124 -2.247 -10.692 88 HB2 ASP 16 1HB ASP 16 4.893 0.118 -12.409 89 HB3 ASP 16 2HB ASP 16 5.340 -1.543 -12.787 90 H TYR 17 H TYR 17 5.875 0.654 -9.809 91 HA TYR 17 HA TYR 17 8.495 -0.161 -10.005 92 HB2 TYR 17 1HB TYR 17 7.462 2.083 -9.170 93 HB3 TYR 17 2HB TYR 17 7.575 1.344 -7.576 94 HD1 TYR 17 HD2 TYR 17 10.077 -0.036 -7.544 95 HD2 TYR 17 HD1 TYR 17 9.122 3.667 -9.408 96 HE1 TYR 17 HE2 TYR 17 12.436 0.642 -7.393 97 HE2 TYR 17 HE1 TYR 17 11.478 4.355 -9.263 98 HH TYR 17 HH TYR 17 13.488 3.726 -7.718 99 H CYS 18 H CYS 18 6.506 -0.422 -7.051 100 HA CYS 18 HA CYS 18 8.267 -2.600 -6.157 101 HB2 CYS 18 1HB CYS 18 7.383 -2.137 -3.895 102 HB3 CYS 18 2HB CYS 18 8.156 -0.725 -4.608 103 H GLY 19 H GLY 19 4.843 -1.654 -6.338 104 HA2 GLY 19 1HA GLY 19 3.338 -3.365 -7.308 105 HA3 GLY 19 2HA GLY 19 4.167 -4.532 -6.288 106 H LYS 20 H LYS 20 3.322 -1.327 -5.178 107 HA LYS 20 HA LYS 20 1.718 -2.490 -3.062 108 HB2 LYS 20 1HB LYS 20 3.435 -0.493 -2.944 109 HB3 LYS 20 2HB LYS 20 2.039 0.460 -3.430 110 HG2 LYS 20 1HG LYS 20 0.933 0.105 -1.455 111 HG3 LYS 20 2HG LYS 20 1.768 -1.418 -1.136 112 HD2 LYS 20 1HD LYS 20 3.697 -0.337 -0.380 113 HD3 LYS 20 2HD LYS 20 3.247 1.193 -1.137 114 HE2 LYS 20 1HE LYS 20 2.729 1.669 1.035 115 HE3 LYS 20 2HE LYS 20 1.189 0.996 0.505 116 HZ1 LYS 20 3HZ LYS 20 3.055 -0.963 1.501 117 HZ2 LYS 20 1HZ LYS 20 1.412 -0.760 1.846 118 HZ3 LYS 20 2HZ LYS 20 2.568 0.167 2.661 119 H ALA 21 H ALA 21 -0.432 -2.593 -3.034 120 HA ALA 21 HA ALA 21 -1.920 -1.416 -5.246 121 HB1 ALA 21 3HB ALA 21 -3.574 -2.871 -3.409 122 HB2 ALA 21 1HB ALA 21 -3.183 -3.234 -5.090 123 HB3 ALA 21 2HB ALA 21 -2.132 -3.809 -3.796 124 H PHE 22 H PHE 22 -3.909 -0.250 -4.887 125 HA PHE 22 HA PHE 22 -4.383 0.873 -2.260 126 HB2 PHE 22 1HB PHE 22 -3.636 2.665 -4.580 127 HB3 PHE 22 2HB PHE 22 -4.159 3.202 -2.987 128 HD1 PHE 22 HD2 PHE 22 -2.708 2.749 -1.008 129 HD2 PHE 22 HD1 PHE 22 -1.396 2.083 -5.002 130 HE1 PHE 22 HE2 PHE 22 -0.372 2.733 -0.235 131 HE2 PHE 22 HE1 PHE 22 0.941 2.065 -4.235 132 HZ PHE 22 HZ PHE 22 1.456 2.391 -1.849 133 H GLY 23 H GLY 23 -6.489 1.324 -1.959 134 HA2 GLY 23 1HA GLY 23 -8.363 0.625 -3.995 135 HA3 GLY 23 2HA GLY 23 -8.748 1.269 -2.405 136 H LEU 24 H LEU 24 -7.056 3.649 -2.827 137 HA LEU 24 HA LEU 24 -8.917 5.118 -4.565 138 HB2 LEU 24 1HB LEU 24 -7.270 5.955 -2.196 139 HB3 LEU 24 2HB LEU 24 -8.006 7.125 -3.289 140 HG LEU 24 HG LEU 24 -9.548 5.069 -1.711 141 HD11 LEU 24 1HD1 LEU 24 -9.896 7.853 -0.969 142 HD12 LEU 24 2HD1 LEU 24 -8.252 7.280 -0.693 143 HD13 LEU 24 3HD1 LEU 24 -9.614 6.437 0.043 144 HD21 LEU 24 3HD2 LEU 24 -10.656 5.816 -3.754 145 HD22 LEU 24 1HD2 LEU 24 -10.436 7.497 -3.266 146 HD23 LEU 24 2HD2 LEU 24 -11.479 6.433 -2.321 147 H SER 25 H SER 25 -8.127 6.699 -6.001 148 HA SER 25 HA SER 25 -5.741 5.996 -7.344 149 HB2 SER 25 1HB SER 25 -7.627 7.016 -8.523 150 HB3 SER 25 2HB SER 25 -7.433 8.497 -7.585 151 HG SER 25 HG SER 25 -6.286 7.925 -9.855 152 H ALA 26 H ALA 26 -6.564 8.997 -5.597 153 HA ALA 26 HA ALA 26 -4.161 10.285 -5.670 154 HB1 ALA 26 3HB ALA 26 -4.840 11.524 -3.784 155 HB2 ALA 26 1HB ALA 26 -6.329 11.062 -4.610 156 HB3 ALA 26 2HB ALA 26 -5.816 10.194 -3.162 157 H GLU 27 H GLU 27 -5.149 7.860 -3.259 158 HA GLU 27 HA GLU 27 -3.002 7.835 -1.587 159 HB2 GLU 27 1HB GLU 27 -4.749 5.634 -2.624 160 HB3 GLU 27 2HB GLU 27 -3.390 5.242 -1.580 161 HG2 GLU 27 1HG GLU 27 -4.402 7.063 -0.027 162 HG3 GLU 27 2HG GLU 27 -5.869 6.777 -0.961 163 H LEU 28 H LEU 28 -3.227 6.149 -4.706 164 HA LEU 28 HA LEU 28 -0.684 4.956 -4.626 165 HB2 LEU 28 1HB LEU 28 -2.224 4.119 -6.193 166 HB3 LEU 28 2HB LEU 28 -2.526 5.718 -6.870 167 HG LEU 28 HG LEU 28 -0.079 5.622 -7.657 168 HD11 LEU 28 1HD1 LEU 28 1.115 3.824 -7.164 169 HD12 LEU 28 2HD1 LEU 28 -0.044 2.813 -8.027 170 HD13 LEU 28 3HD1 LEU 28 -0.262 3.131 -6.306 171 HD21 LEU 28 3HD2 LEU 28 -0.911 3.898 -9.519 172 HD22 LEU 28 1HD2 LEU 28 -1.496 5.559 -9.424 173 HD23 LEU 28 2HD2 LEU 28 -2.460 4.246 -8.750 174 H VAL 29 H VAL 29 -1.765 7.958 -6.212 175 HA VAL 29 HA VAL 29 0.600 8.787 -7.337 176 HB VAL 29 HB VAL 29 -1.423 10.571 -5.975 177 HG11 VAL 29 1HG1 VAL 29 0.185 11.398 -8.339 178 HG12 VAL 29 2HG1 VAL 29 -0.499 12.376 -7.039 179 HG13 VAL 29 3HG1 VAL 29 0.950 11.413 -6.751 180 HG21 VAL 29 3HG2 VAL 29 -2.828 9.789 -7.525 181 HG22 VAL 29 1HG2 VAL 29 -1.853 10.673 -8.698 182 HG23 VAL 29 2HG2 VAL 29 -1.536 8.965 -8.397 183 H ARG 30 H ARG 30 -0.510 9.335 -4.009 184 HA ARG 30 HA ARG 30 1.778 10.820 -3.218 185 HB2 ARG 30 1HB ARG 30 -0.540 9.562 -1.840 186 HB3 ARG 30 2HB ARG 30 0.873 9.942 -0.865 187 HG2 ARG 30 1HG ARG 30 -0.624 11.780 -0.721 188 HG3 ARG 30 2HG ARG 30 0.739 12.282 -1.722 189 HD2 ARG 30 1HD ARG 30 -1.691 11.131 -3.017 190 HD3 ARG 30 2HD ARG 30 -1.719 12.803 -2.458 191 HE ARG 30 HE ARG 30 -0.423 11.815 -4.777 192 HH11 ARG 30 1HH1 ARG 30 -0.078 14.137 -2.207 193 HH12 ARG 30 2HH1 ARG 30 0.902 15.220 -3.140 194 HH21 ARG 30 1HH2 ARG 30 0.866 13.232 -6.016 195 HH22 ARG 30 2HH2 ARG 30 1.437 14.704 -5.307 196 H HIS 31 H HIS 31 1.049 7.431 -3.418 197 HA HIS 31 HA HIS 31 3.100 6.516 -1.669 198 HB2 HIS 31 1HB HIS 31 1.517 4.876 -1.979 199 HB3 HIS 31 2HB HIS 31 1.290 5.266 -3.681 200 HD1 HIS 31 HD1 HIS 31 3.597 3.373 -1.385 201 HD2 HIS 31 HD2 HIS 31 2.826 3.799 -5.445 202 HE1 HIS 31 HE1 HIS 31 4.930 1.565 -2.515 203 H GLN 32 H GLN 32 2.856 6.572 -5.227 204 HA GLN 32 HA GLN 32 5.273 5.585 -5.957 205 HB2 GLN 32 1HB GLN 32 3.961 8.031 -7.156 206 HB3 GLN 32 2HB GLN 32 5.176 7.031 -7.941 207 HG2 GLN 32 1HG GLN 32 3.543 5.102 -7.648 208 HG3 GLN 32 2HG GLN 32 2.342 6.333 -7.262 209 HE21 GLN 32 1HE2 GLN 32 1.424 5.168 -9.222 210 HE22 GLN 32 2HE2 GLN 32 1.792 5.860 -10.762 211 H ARG 33 H ARG 33 4.693 8.521 -4.250 212 HA ARG 33 HA ARG 33 6.911 10.054 -4.841 213 HB2 ARG 33 1HB ARG 33 5.544 9.662 -2.173 214 HB3 ARG 33 2HB ARG 33 6.701 10.941 -2.517 215 HG2 ARG 33 1HG ARG 33 5.191 11.772 -4.292 216 HG3 ARG 33 2HG ARG 33 4.015 10.546 -3.815 217 HD2 ARG 33 1HD ARG 33 3.338 12.505 -2.710 218 HD3 ARG 33 2HD ARG 33 4.159 11.545 -1.480 219 HE ARG 33 HE ARG 33 5.777 13.163 -1.342 220 HH11 ARG 33 1HH1 ARG 33 3.881 13.673 -4.216 221 HH12 ARG 33 2HH1 ARG 33 4.593 15.212 -4.571 222 HH21 ARG 33 1HH2 ARG 33 6.722 15.188 -1.797 223 HH22 ARG 33 2HH2 ARG 33 6.210 16.072 -3.194 224 H ILE 34 H ILE 34 6.645 7.308 -2.635 225 HA ILE 34 HA ILE 34 9.135 7.457 -1.409 226 HB ILE 34 HB ILE 34 8.929 5.111 -0.910 227 HG12 ILE 34 1HG1 ILE 34 6.505 4.799 -2.624 228 HG13 ILE 34 2HG1 ILE 34 8.085 4.707 -3.395 229 HG21 ILE 34 1HG2 ILE 34 6.779 6.994 -0.549 230 HG22 ILE 34 2HG2 ILE 34 6.170 5.340 -0.573 231 HG23 ILE 34 3HG2 ILE 34 7.426 5.800 0.576 232 HD11 ILE 34 3HD1 ILE 34 6.695 2.760 -1.778 233 HD12 ILE 34 1HD1 ILE 34 8.081 2.560 -2.850 234 HD13 ILE 34 2HD1 ILE 34 8.324 3.072 -1.180 235 H HIS 35 H HIS 35 8.378 6.806 -4.664 236 HA HIS 35 HA HIS 35 10.895 5.419 -5.177 237 HB2 HIS 35 1HB HIS 35 8.698 6.187 -7.110 238 HB3 HIS 35 2HB HIS 35 10.062 5.126 -7.450 239 HD1 HIS 35 HD1 HIS 35 9.982 3.260 -5.056 240 HD2 HIS 35 HD2 HIS 35 6.586 4.490 -7.108 241 HE1 HIS 35 HE1 HIS 35 8.243 1.505 -4.588 242 H THR 36 H THR 36 9.447 8.549 -5.457 243 HA THR 36 HA THR 36 11.729 9.513 -7.043 244 HB THR 36 HB THR 36 10.356 11.577 -7.380 245 HG1 THR 36 HG1 THR 36 8.105 10.125 -6.513 246 HG21 THR 36 3HG2 THR 36 8.445 9.998 -8.592 247 HG22 THR 36 1HG2 THR 36 9.829 8.916 -8.445 248 HG23 THR 36 2HG2 THR 36 9.999 10.456 -9.287 249 H GLY 37 H GLY 37 13.290 9.806 -5.485 250 HA2 GLY 37 1HA GLY 37 14.411 11.347 -4.109 251 HA3 GLY 37 2HA GLY 37 12.867 12.092 -3.723 252 H GLU 38 H GLU 38 14.608 9.017 -3.259 253 HA GLU 38 HA GLU 38 13.240 8.688 -0.689 254 HB2 GLU 38 1HB GLU 38 13.217 6.776 -2.235 255 HB3 GLU 38 2HB GLU 38 14.975 6.754 -2.236 256 HG2 GLU 38 1HG GLU 38 15.083 6.015 -0.021 257 HG3 GLU 38 2HG GLU 38 13.402 6.444 0.295 258 H LYS 39 H LYS 39 14.465 8.078 1.203 259 HA LYS 39 HA LYS 39 16.950 9.578 1.381 260 HB2 LYS 39 1HB LYS 39 16.732 9.243 3.802 261 HB3 LYS 39 2HB LYS 39 15.259 9.912 3.113 262 HG2 LYS 39 1HG LYS 39 14.481 7.443 3.011 263 HG3 LYS 39 2HG LYS 39 15.768 7.173 4.188 264 HD2 LYS 39 1HD LYS 39 14.770 8.603 5.766 265 HD3 LYS 39 2HD LYS 39 13.697 9.319 4.560 266 HE2 LYS 39 1HE LYS 39 12.332 7.872 5.808 267 HE3 LYS 39 2HE LYS 39 12.684 6.996 4.318 268 HZ1 LYS 39 3HZ LYS 39 14.662 6.418 6.238 269 HZ2 LYS 39 1HZ LYS 39 13.565 5.363 5.498 270 HZ3 LYS 39 2HZ LYS 39 13.140 6.161 6.928 271 HA PRO 40 HA PRO 40 19.635 6.100 1.200 272 HB2 PRO 40 1HB PRO 40 21.707 7.034 2.685 273 HB3 PRO 40 2HB PRO 40 21.357 7.614 1.053 274 HG2 PRO 40 1HG PRO 40 20.669 8.851 3.691 275 HG3 PRO 40 2HG PRO 40 21.290 9.624 2.221 276 HD2 PRO 40 1HD PRO 40 18.673 9.698 2.912 277 HD3 PRO 40 2HD PRO 40 19.214 9.677 1.221 278 H SER 41 H SER 41 18.076 4.832 2.521 279 HA SER 41 HA SER 41 19.375 3.679 4.764 280 HB2 SER 41 1HB SER 41 18.227 5.885 5.618 281 HB3 SER 41 2HB SER 41 16.758 4.912 5.549 282 HG SER 41 HG SER 41 17.826 3.390 6.912 283 H GLY 42 H GLY 42 18.949 1.603 4.451 284 HA2 GLY 42 1HA GLY 42 16.319 0.551 4.467 285 HA3 GLY 42 2HA GLY 42 16.936 0.580 2.821 286 HA PRO 43 HA PRO 43 18.196 -3.467 4.597 287 HB2 PRO 43 1HB PRO 43 17.809 -4.841 2.287 288 HB3 PRO 43 2HB PRO 43 16.509 -4.511 3.439 289 HG2 PRO 43 1HG PRO 43 17.193 -3.087 0.897 290 HG3 PRO 43 2HG PRO 43 15.602 -3.559 1.521 291 HD2 PRO 43 1HD PRO 43 16.559 -1.035 1.732 292 HD3 PRO 43 2HD PRO 43 15.488 -1.755 2.951 293 H SER 44 H SER 44 19.572 -5.191 3.041 294 HA SER 44 HA SER 44 21.973 -3.648 2.373 295 HB2 SER 44 1HB SER 44 21.729 -6.636 2.785 296 HB3 SER 44 2HB SER 44 23.216 -5.691 2.704 297 HG SER 44 HG SER 44 23.009 -5.454 4.771 298 H SER 45 H SER 45 20.004 -3.499 0.467 299 HA SER 45 HA SER 45 20.868 -5.360 -1.641 300 HB2 SER 45 1HB SER 45 18.320 -3.907 -1.098 301 HB3 SER 45 2HB SER 45 18.752 -4.212 -2.780 302 HG SER 45 HG SER 45 19.131 -6.475 -1.905 303 H GLY 46 H GLY 46 22.850 -4.038 -1.808 304 HA2 GLY 46 1HA GLY 46 24.139 -2.480 -2.893 305 HA3 GLY 46 2HA GLY 46 22.819 -2.382 -4.049 Start of MODEL 10 1 H1 GLY 1 H GLY 1 15.345 -10.430 -2.275 2 HA2 GLY 1 1HA GLY 1 13.379 -10.401 -4.432 3 HA3 GLY 1 2HA GLY 1 13.526 -11.897 -3.522 4 H SER 2 H SER 2 11.470 -9.582 -3.821 5 HA SER 2 HA SER 2 10.508 -9.771 -1.122 6 HB2 SER 2 1HB SER 2 12.242 -7.815 -1.245 7 HB3 SER 2 2HB SER 2 10.940 -6.954 -2.065 8 HG SER 2 HG SER 2 9.724 -7.895 -0.062 9 H SER 3 H SER 3 8.361 -9.852 -1.183 10 HA SER 3 HA SER 3 6.864 -8.288 -3.119 11 HB2 SER 3 1HB SER 3 7.531 -10.628 -4.087 12 HB3 SER 3 2HB SER 3 6.257 -11.225 -3.024 13 HG SER 3 HG SER 3 5.812 -10.442 -5.352 14 H GLY 4 H GLY 4 4.425 -8.749 -2.810 15 HA2 GLY 4 1HA GLY 4 3.937 -9.053 0.089 16 HA3 GLY 4 2HA GLY 4 3.063 -7.922 -0.933 17 H SER 5 H SER 5 1.023 -8.579 -1.058 18 HA SER 5 HA SER 5 0.424 -11.158 -2.194 19 HB2 SER 5 1HB SER 5 -1.083 -11.861 -0.354 20 HB3 SER 5 2HB SER 5 0.603 -11.785 0.157 21 HG SER 5 HG SER 5 -0.817 -10.802 1.669 22 H SER 6 H SER 6 -1.591 -11.239 -3.147 23 HA SER 6 HA SER 6 -2.847 -8.684 -3.597 24 HB2 SER 6 1HB SER 6 -2.456 -10.614 -5.305 25 HB3 SER 6 2HB SER 6 -3.935 -11.291 -4.622 26 HG SER 6 HG SER 6 -5.061 -9.528 -5.306 27 H GLY 7 H GLY 7 -3.665 -8.242 -1.486 28 HA2 GLY 7 1HA GLY 7 -5.299 -9.833 0.065 29 HA3 GLY 7 2HA GLY 7 -5.412 -8.080 -0.001 30 H SER 8 H SER 8 -7.473 -10.244 0.222 31 HA SER 8 HA SER 8 -8.995 -10.814 -1.901 32 HB2 SER 8 1HB SER 8 -10.020 -9.625 0.688 33 HB3 SER 8 2HB SER 8 -11.015 -10.485 -0.487 34 HG SER 8 HG SER 8 -10.354 -12.272 0.373 35 H GLY 9 H GLY 9 -9.182 -9.576 -3.675 36 HA2 GLY 9 1HA GLY 9 -10.693 -7.937 -4.685 37 HA3 GLY 9 2HA GLY 9 -10.358 -6.890 -3.314 38 H GLU 10 H GLU 10 -9.418 -7.823 -6.457 39 HA GLU 10 HA GLU 10 -6.757 -6.768 -6.375 40 HB2 GLU 10 1HB GLU 10 -7.890 -8.482 -8.036 41 HB3 GLU 10 2HB GLU 10 -8.281 -7.021 -8.931 42 HG2 GLU 10 1HG GLU 10 -5.558 -8.062 -8.210 43 HG3 GLU 10 2HG GLU 10 -6.261 -7.884 -9.817 44 H LYS 11 H LYS 11 -6.776 -4.666 -5.673 45 HA LYS 11 HA LYS 11 -8.575 -2.676 -6.518 46 HB2 LYS 11 1HB LYS 11 -5.740 -2.210 -5.591 47 HB3 LYS 11 2HB LYS 11 -7.102 -1.103 -5.470 48 HG2 LYS 11 1HG LYS 11 -8.136 -3.051 -4.040 49 HG3 LYS 11 2HG LYS 11 -6.439 -3.487 -3.824 50 HD2 LYS 11 1HD LYS 11 -5.992 -1.178 -3.046 51 HD3 LYS 11 2HD LYS 11 -7.718 -0.831 -3.172 52 HE2 LYS 11 1HE LYS 11 -8.224 -2.479 -1.497 53 HE3 LYS 11 2HE LYS 11 -6.545 -3.018 -1.459 54 HZ1 LYS 11 3HZ LYS 11 -6.125 -1.497 0.073 55 HZ2 LYS 11 1HZ LYS 11 -7.740 -0.994 0.049 56 HZ3 LYS 11 2HZ LYS 11 -6.610 -0.259 -0.972 57 HA PRO 12 HA PRO 12 -7.151 -1.711 -10.572 58 HB2 PRO 12 1HB PRO 12 -8.122 0.817 -10.768 59 HB3 PRO 12 2HB PRO 12 -9.152 -0.617 -10.849 60 HG2 PRO 12 1HG PRO 12 -8.625 1.209 -8.536 61 HG3 PRO 12 2HG PRO 12 -10.160 0.508 -9.081 62 HD2 PRO 12 1HD PRO 12 -8.754 -0.503 -6.999 63 HD3 PRO 12 2HD PRO 12 -9.736 -1.521 -8.071 64 H TYR 13 H TYR 13 -6.300 0.217 -7.803 65 HA TYR 13 HA TYR 13 -4.165 1.546 -9.317 66 HB2 TYR 13 1HB TYR 13 -5.221 2.127 -6.542 67 HB3 TYR 13 2HB TYR 13 -3.972 3.046 -7.374 68 HD1 TYR 13 HD2 TYR 13 -7.558 2.286 -7.235 69 HD2 TYR 13 HD1 TYR 13 -4.533 4.579 -9.159 70 HE1 TYR 13 HE2 TYR 13 -9.289 3.716 -8.240 71 HE2 TYR 13 HE1 TYR 13 -6.256 6.016 -10.168 72 HH TYR 13 HH TYR 13 -9.023 5.458 -10.723 73 H VAL 14 H VAL 14 -2.629 -0.062 -9.444 74 HA VAL 14 HA VAL 14 -1.483 -0.939 -6.872 75 HB VAL 14 HB VAL 14 -1.498 -2.466 -9.480 76 HG11 VAL 14 1HG1 VAL 14 0.149 -3.719 -8.676 77 HG12 VAL 14 2HG1 VAL 14 0.300 -2.597 -7.323 78 HG13 VAL 14 3HG1 VAL 14 -0.748 -4.009 -7.186 79 HG21 VAL 14 3HG2 VAL 14 -2.708 -4.033 -7.584 80 HG22 VAL 14 1HG2 VAL 14 -3.297 -2.420 -7.181 81 HG23 VAL 14 2HG2 VAL 14 -3.545 -3.070 -8.802 82 H CYS 15 H CYS 15 0.425 -0.044 -6.501 83 HA CYS 15 HA CYS 15 1.891 1.552 -8.166 84 HB2 CYS 15 1HB CYS 15 2.366 1.445 -5.799 85 HB3 CYS 15 2HB CYS 15 2.885 -0.232 -5.937 86 H ASP 16 H ASP 16 2.785 1.174 -10.072 87 HA ASP 16 HA ASP 16 3.548 -1.528 -10.828 88 HB2 ASP 16 1HB ASP 16 2.300 0.287 -12.276 89 HB3 ASP 16 2HB ASP 16 3.939 0.834 -12.620 90 H TYR 17 H TYR 17 5.097 -0.066 -8.811 91 HA TYR 17 HA TYR 17 7.692 0.011 -10.208 92 HB2 TYR 17 1HB TYR 17 6.918 2.228 -9.322 93 HB3 TYR 17 2HB TYR 17 6.973 1.543 -7.702 94 HD1 TYR 17 HD2 TYR 17 9.305 0.387 -7.110 95 HD2 TYR 17 HD1 TYR 17 8.756 3.416 -10.046 96 HE1 TYR 17 HE2 TYR 17 11.686 0.978 -6.935 97 HE2 TYR 17 HE1 TYR 17 11.136 4.015 -9.881 98 HH TYR 17 HH TYR 17 13.108 3.040 -7.386 99 H CYS 18 H CYS 18 6.119 -0.641 -7.087 100 HA CYS 18 HA CYS 18 8.223 -2.634 -6.548 101 HB2 CYS 18 1HB CYS 18 7.936 -2.207 -4.167 102 HB3 CYS 18 2HB CYS 18 8.329 -0.709 -5.004 103 H GLY 19 H GLY 19 4.800 -1.825 -6.242 104 HA2 GLY 19 1HA GLY 19 3.203 -3.585 -6.816 105 HA3 GLY 19 2HA GLY 19 4.247 -4.713 -5.965 106 H LYS 20 H LYS 20 1.792 -2.283 -5.663 107 HA LYS 20 HA LYS 20 1.055 -3.287 -3.071 108 HB2 LYS 20 1HB LYS 20 2.822 -1.673 -2.474 109 HB3 LYS 20 2HB LYS 20 1.947 -0.409 -3.328 110 HG2 LYS 20 1HG LYS 20 0.230 -0.363 -1.745 111 HG3 LYS 20 2HG LYS 20 0.693 -1.927 -1.069 112 HD2 LYS 20 1HD LYS 20 2.549 -1.032 0.034 113 HD3 LYS 20 2HD LYS 20 2.560 0.420 -0.970 114 HE2 LYS 20 1HE LYS 20 0.332 1.001 0.068 115 HE3 LYS 20 2HE LYS 20 0.615 -0.313 1.209 116 HZ1 LYS 20 3HZ LYS 20 2.790 1.583 0.924 117 HZ2 LYS 20 1HZ LYS 20 2.152 0.866 2.318 118 HZ3 LYS 20 2HZ LYS 20 1.382 2.204 1.626 119 H ALA 21 H ALA 21 -1.092 -3.187 -2.846 120 HA ALA 21 HA ALA 21 -2.636 -1.812 -4.882 121 HB1 ALA 21 3HB ALA 21 -4.548 -2.944 -3.475 122 HB2 ALA 21 1HB ALA 21 -3.540 -3.892 -4.570 123 HB3 ALA 21 2HB ALA 21 -3.209 -3.899 -2.837 124 H PHE 22 H PHE 22 -4.176 -0.226 -4.505 125 HA PHE 22 HA PHE 22 -4.268 0.935 -1.810 126 HB2 PHE 22 1HB PHE 22 -3.945 2.571 -4.332 127 HB3 PHE 22 2HB PHE 22 -4.000 3.178 -2.681 128 HD1 PHE 22 HD2 PHE 22 -2.105 2.869 -1.178 129 HD2 PHE 22 HD1 PHE 22 -1.960 1.576 -5.231 130 HE1 PHE 22 HE2 PHE 22 0.343 2.678 -1.026 131 HE2 PHE 22 HE1 PHE 22 0.488 1.382 -5.085 132 HZ PHE 22 HZ PHE 22 1.643 1.934 -2.981 133 H GLY 23 H GLY 23 -5.664 1.000 -5.081 134 HA2 GLY 23 1HA GLY 23 -7.931 0.710 -5.607 135 HA3 GLY 23 2HA GLY 23 -8.330 0.926 -3.909 136 H LEU 24 H LEU 24 -6.360 3.387 -4.303 137 HA LEU 24 HA LEU 24 -8.307 5.173 -5.581 138 HB2 LEU 24 1HB LEU 24 -8.373 5.044 -2.975 139 HB3 LEU 24 2HB LEU 24 -6.916 6.031 -3.080 140 HG LEU 24 HG LEU 24 -8.342 7.626 -4.504 141 HD11 LEU 24 1HD1 LEU 24 -10.249 6.361 -5.001 142 HD12 LEU 24 2HD1 LEU 24 -10.780 7.507 -3.770 143 HD13 LEU 24 3HD1 LEU 24 -10.443 5.833 -3.329 144 HD21 LEU 24 3HD2 LEU 24 -8.564 8.895 -2.660 145 HD22 LEU 24 1HD2 LEU 24 -7.696 7.575 -1.876 146 HD23 LEU 24 2HD2 LEU 24 -9.456 7.651 -1.783 147 H SER 25 H SER 25 -7.436 6.801 -6.762 148 HA SER 25 HA SER 25 -4.778 6.633 -7.615 149 HB2 SER 25 1HB SER 25 -5.198 8.657 -8.857 150 HB3 SER 25 2HB SER 25 -6.671 7.687 -8.886 151 HG SER 25 HG SER 25 -6.139 9.892 -7.177 152 H ALA 26 H ALA 26 -6.316 8.977 -5.424 153 HA ALA 26 HA ALA 26 -4.158 10.599 -4.876 154 HB1 ALA 26 3HB ALA 26 -5.979 9.816 -2.646 155 HB2 ALA 26 1HB ALA 26 -5.348 11.405 -3.079 156 HB3 ALA 26 2HB ALA 26 -6.631 10.672 -4.043 157 H GLU 27 H GLU 27 -5.087 7.609 -3.178 158 HA GLU 27 HA GLU 27 -2.992 7.601 -1.322 159 HB2 GLU 27 1HB GLU 27 -4.540 5.305 -2.530 160 HB3 GLU 27 2HB GLU 27 -3.436 5.138 -1.173 161 HG2 GLU 27 1HG GLU 27 -6.036 6.628 -1.280 162 HG3 GLU 27 2HG GLU 27 -5.594 5.265 -0.253 163 H LEU 28 H LEU 28 -3.248 5.880 -4.432 164 HA LEU 28 HA LEU 28 -0.744 4.689 -4.436 165 HB2 LEU 28 1HB LEU 28 -2.367 4.064 -6.062 166 HB3 LEU 28 2HB LEU 28 -2.442 5.704 -6.703 167 HG LEU 28 HG LEU 28 -0.162 5.454 -7.580 168 HD11 LEU 28 1HD1 LEU 28 1.077 3.482 -7.428 169 HD12 LEU 28 2HD1 LEU 28 -0.310 2.541 -6.881 170 HD13 LEU 28 3HD1 LEU 28 0.441 3.715 -5.800 171 HD21 LEU 28 3HD2 LEU 28 -0.928 3.260 -9.021 172 HD22 LEU 28 1HD2 LEU 28 -1.419 4.921 -9.352 173 HD23 LEU 28 2HD2 LEU 28 -2.469 3.863 -8.409 174 H VAL 29 H VAL 29 -1.695 7.903 -5.589 175 HA VAL 29 HA VAL 29 0.753 8.679 -6.689 176 HB VAL 29 HB VAL 29 -1.389 10.357 -5.382 177 HG11 VAL 29 1HG1 VAL 29 0.189 11.779 -7.305 178 HG12 VAL 29 2HG1 VAL 29 -0.121 12.166 -5.612 179 HG13 VAL 29 3HG1 VAL 29 1.233 11.121 -6.046 180 HG21 VAL 29 3HG2 VAL 29 -2.276 10.678 -7.521 181 HG22 VAL 29 1HG2 VAL 29 -0.809 10.105 -8.315 182 HG23 VAL 29 2HG2 VAL 29 -1.866 8.964 -7.484 183 H ARG 30 H ARG 30 -0.527 9.261 -3.415 184 HA ARG 30 HA ARG 30 1.715 10.604 -2.410 185 HB2 ARG 30 1HB ARG 30 -0.283 8.881 -0.932 186 HB3 ARG 30 2HB ARG 30 0.834 10.012 -0.180 187 HG2 ARG 30 1HG ARG 30 -0.318 11.861 -0.932 188 HG3 ARG 30 2HG ARG 30 -1.066 10.980 -2.266 189 HD2 ARG 30 1HD ARG 30 -2.784 11.355 -0.692 190 HD3 ARG 30 2HD ARG 30 -2.326 9.662 -0.514 191 HE ARG 30 HE ARG 30 -1.535 10.120 1.598 192 HH11 ARG 30 1HH1 ARG 30 -2.213 13.093 -0.081 193 HH12 ARG 30 2HH1 ARG 30 -2.035 14.083 1.330 194 HH21 ARG 30 1HH2 ARG 30 -1.298 11.412 3.462 195 HH22 ARG 30 2HH2 ARG 30 -1.513 13.126 3.344 196 H HIS 31 H HIS 31 1.325 7.347 -3.267 197 HA HIS 31 HA HIS 31 3.424 6.399 -1.476 198 HB2 HIS 31 1HB HIS 31 1.669 4.836 -1.656 199 HB3 HIS 31 2HB HIS 31 1.555 5.036 -3.402 200 HD1 HIS 31 HD1 HIS 31 3.499 3.256 -0.756 201 HD2 HIS 31 HD2 HIS 31 3.382 3.528 -4.900 202 HE1 HIS 31 HE1 HIS 31 4.934 1.369 -1.595 203 H GLN 32 H GLN 32 2.775 6.425 -4.983 204 HA GLN 32 HA GLN 32 5.230 5.515 -5.865 205 HB2 GLN 32 1HB GLN 32 3.221 7.391 -7.079 206 HB3 GLN 32 2HB GLN 32 4.712 6.994 -7.923 207 HG2 GLN 32 1HG GLN 32 4.026 4.547 -7.555 208 HG3 GLN 32 2HG GLN 32 2.429 5.203 -7.201 209 HE21 GLN 32 1HE2 GLN 32 1.253 4.669 -8.918 210 HE22 GLN 32 2HE2 GLN 32 1.647 5.048 -10.557 211 H ARG 33 H ARG 33 4.292 8.743 -4.841 212 HA ARG 33 HA ARG 33 6.330 10.305 -5.769 213 HB2 ARG 33 1HB ARG 33 5.821 11.829 -4.086 214 HB3 ARG 33 2HB ARG 33 4.340 10.888 -4.215 215 HG2 ARG 33 1HG ARG 33 4.835 9.670 -2.245 216 HG3 ARG 33 2HG ARG 33 6.484 10.298 -2.194 217 HD2 ARG 33 1HD ARG 33 5.549 12.573 -1.868 218 HD3 ARG 33 2HD ARG 33 3.937 11.861 -1.790 219 HE ARG 33 HE ARG 33 5.742 10.685 0.087 220 HH11 ARG 33 1HH1 ARG 33 3.660 13.415 -0.490 221 HH12 ARG 33 2HH1 ARG 33 3.399 13.737 1.192 222 HH21 ARG 33 1HH2 ARG 33 5.406 11.099 2.305 223 HH22 ARG 33 2HH2 ARG 33 4.393 12.420 2.781 224 H ILE 34 H ILE 34 6.561 7.697 -3.551 225 HA ILE 34 HA ILE 34 8.973 8.470 -2.252 226 HB ILE 34 HB ILE 34 9.030 6.322 -1.304 227 HG12 ILE 34 1HG1 ILE 34 7.232 5.399 -3.557 228 HG13 ILE 34 2HG1 ILE 34 8.945 5.031 -3.388 229 HG21 ILE 34 1HG2 ILE 34 6.451 7.627 -1.601 230 HG22 ILE 34 2HG2 ILE 34 6.306 5.912 -1.219 231 HG23 ILE 34 3HG2 ILE 34 7.231 6.976 -0.159 232 HD11 ILE 34 3HD1 ILE 34 7.459 4.279 -1.029 233 HD12 ILE 34 1HD1 ILE 34 6.821 3.512 -2.483 234 HD13 ILE 34 2HD1 ILE 34 8.521 3.314 -2.054 235 H HIS 35 H HIS 35 8.222 6.569 -5.125 236 HA HIS 35 HA HIS 35 10.963 5.816 -5.576 237 HB2 HIS 35 1HB HIS 35 8.633 5.655 -7.496 238 HB3 HIS 35 2HB HIS 35 10.158 4.781 -7.609 239 HD1 HIS 35 HD1 HIS 35 10.574 3.123 -5.419 240 HD2 HIS 35 HD2 HIS 35 6.670 4.210 -6.334 241 HE1 HIS 35 HE1 HIS 35 9.116 1.425 -4.271 242 H THR 36 H THR 36 9.780 8.723 -5.603 243 HA THR 36 HA THR 36 11.509 9.616 -7.776 244 HB THR 36 HB THR 36 9.729 11.307 -8.462 245 HG1 THR 36 HG1 THR 36 8.290 9.667 -6.716 246 HG21 THR 36 3HG2 THR 36 9.106 8.409 -9.037 247 HG22 THR 36 1HG2 THR 36 10.396 9.327 -9.814 248 HG23 THR 36 2HG2 THR 36 8.712 9.800 -10.048 249 H GLY 37 H GLY 37 12.368 11.673 -7.484 250 HA2 GLY 37 1HA GLY 37 11.493 13.609 -5.679 251 HA3 GLY 37 2HA GLY 37 12.603 12.562 -4.808 252 H GLU 38 H GLU 38 12.739 13.558 -8.203 253 HA GLU 38 HA GLU 38 14.435 14.488 -9.413 254 HB2 GLU 38 1HB GLU 38 13.461 16.424 -8.035 255 HB3 GLU 38 2HB GLU 38 14.894 16.268 -7.029 256 HG2 GLU 38 1HG GLU 38 16.317 16.716 -8.940 257 HG3 GLU 38 2HG GLU 38 14.903 16.809 -9.990 258 H LYS 39 H LYS 39 15.236 12.192 -8.093 259 HA LYS 39 HA LYS 39 18.004 12.842 -7.315 260 HB2 LYS 39 1HB LYS 39 16.107 10.750 -6.305 261 HB3 LYS 39 2HB LYS 39 17.842 10.484 -6.207 262 HG2 LYS 39 1HG LYS 39 16.478 12.910 -5.070 263 HG3 LYS 39 2HG LYS 39 16.773 11.433 -4.149 264 HD2 LYS 39 1HD LYS 39 19.205 11.679 -4.720 265 HD3 LYS 39 2HD LYS 39 18.819 13.264 -5.393 266 HE2 LYS 39 1HE LYS 39 18.092 14.069 -3.268 267 HE3 LYS 39 2HE LYS 39 18.174 12.455 -2.564 268 HZ1 LYS 39 3HZ LYS 39 20.198 14.396 -2.725 269 HZ2 LYS 39 1HZ LYS 39 20.687 13.042 -3.614 270 HZ3 LYS 39 2HZ LYS 39 20.254 12.875 -1.987 271 HA PRO 40 HA PRO 40 19.467 10.474 -10.710 272 HB2 PRO 40 1HB PRO 40 21.776 9.473 -9.691 273 HB3 PRO 40 2HB PRO 40 21.578 11.174 -10.132 274 HG2 PRO 40 1HG PRO 40 21.409 9.884 -7.435 275 HG3 PRO 40 2HG PRO 40 22.197 11.403 -7.902 276 HD2 PRO 40 1HD PRO 40 19.766 11.329 -6.712 277 HD3 PRO 40 2HD PRO 40 20.216 12.582 -7.887 278 H SER 41 H SER 41 18.389 8.685 -11.285 279 HA SER 41 HA SER 41 17.816 6.529 -9.542 280 HB2 SER 41 1HB SER 41 16.632 7.289 -11.751 281 HB3 SER 41 2HB SER 41 17.797 6.215 -12.526 282 HG SER 41 HG SER 41 15.749 5.593 -10.695 283 H GLY 42 H GLY 42 20.022 6.750 -12.339 284 HA2 GLY 42 1HA GLY 42 21.227 4.204 -11.696 285 HA3 GLY 42 2HA GLY 42 21.692 5.281 -13.005 286 HA PRO 43 HA PRO 43 24.479 5.590 -9.091 287 HB2 PRO 43 1HB PRO 43 26.342 3.689 -9.628 288 HB3 PRO 43 2HB PRO 43 24.894 3.371 -8.665 289 HG2 PRO 43 1HG PRO 43 25.417 2.779 -11.553 290 HG3 PRO 43 2HG PRO 43 24.639 1.763 -10.326 291 HD2 PRO 43 1HD PRO 43 23.228 3.174 -12.156 292 HD3 PRO 43 2HD PRO 43 22.619 2.856 -10.519 293 H SER 44 H SER 44 24.902 5.266 -12.513 294 HA SER 44 HA SER 44 27.315 6.952 -12.379 295 HB2 SER 44 1HB SER 44 26.467 4.916 -14.446 296 HB3 SER 44 2HB SER 44 27.778 6.066 -14.707 297 HG SER 44 HG SER 44 27.621 3.939 -12.866 298 H SER 45 H SER 45 26.280 8.932 -12.371 299 HA SER 45 HA SER 45 25.276 9.804 -14.946 300 HB2 SER 45 1HB SER 45 23.578 9.899 -12.447 301 HB3 SER 45 2HB SER 45 23.249 10.872 -13.880 302 HG SER 45 HG SER 45 22.988 8.964 -15.058 303 H GLY 46 H GLY 46 24.788 12.231 -14.865 304 HA2 GLY 46 1HA GLY 46 25.208 14.313 -13.645 305 HA3 GLY 46 2HA GLY 46 26.631 13.540 -12.963 Start of MODEL 11 1 H1 GLY 1 H GLY 1 9.265 -15.898 12.282 2 HA2 GLY 1 1HA GLY 1 7.914 -18.209 11.216 3 HA3 GLY 1 2HA GLY 1 7.181 -17.597 12.692 4 H SER 2 H SER 2 7.945 -16.864 9.347 5 HA SER 2 HA SER 2 5.982 -14.667 9.447 6 HB2 SER 2 1HB SER 2 8.455 -14.984 7.740 7 HB3 SER 2 2HB SER 2 7.205 -13.784 7.409 8 HG SER 2 HG SER 2 7.596 -13.157 9.714 9 H SER 3 H SER 3 4.122 -15.520 8.739 10 HA SER 3 HA SER 3 4.191 -17.175 6.304 11 HB2 SER 3 1HB SER 3 2.044 -17.034 8.435 12 HB3 SER 3 2HB SER 3 2.030 -18.091 7.023 13 HG SER 3 HG SER 3 4.237 -18.182 8.740 14 H GLY 4 H GLY 4 4.008 -15.709 4.680 15 HA2 GLY 4 1HA GLY 4 3.177 -13.902 3.479 16 HA3 GLY 4 2HA GLY 4 1.681 -14.794 3.710 17 H SER 5 H SER 5 0.441 -12.905 3.738 18 HA SER 5 HA SER 5 0.793 -11.245 6.149 19 HB2 SER 5 1HB SER 5 1.187 -9.833 4.269 20 HB3 SER 5 2HB SER 5 -0.199 -10.490 3.398 21 HG SER 5 HG SER 5 -1.560 -9.400 4.722 22 H SER 6 H SER 6 -0.975 -10.825 7.414 23 HA SER 6 HA SER 6 -3.206 -12.635 7.112 24 HB2 SER 6 1HB SER 6 -3.908 -11.788 9.312 25 HB3 SER 6 2HB SER 6 -2.210 -12.264 9.329 26 HG SER 6 HG SER 6 -2.006 -10.324 10.155 27 H GLY 7 H GLY 7 -4.150 -11.767 5.190 28 HA2 GLY 7 1HA GLY 7 -6.331 -10.658 4.832 29 HA3 GLY 7 2HA GLY 7 -5.660 -9.274 5.681 30 H SER 8 H SER 8 -6.270 -10.615 2.684 31 HA SER 8 HA SER 8 -4.084 -9.394 1.257 32 HB2 SER 8 1HB SER 8 -6.639 -10.703 0.302 33 HB3 SER 8 2HB SER 8 -5.376 -10.102 -0.772 34 HG SER 8 HG SER 8 -4.604 -11.829 1.272 35 H GLY 9 H GLY 9 -4.440 -7.801 -0.474 36 HA2 GLY 9 1HA GLY 9 -6.734 -6.025 0.003 37 HA3 GLY 9 2HA GLY 9 -5.108 -5.364 0.088 38 H GLU 10 H GLU 10 -7.479 -6.870 -2.037 39 HA GLU 10 HA GLU 10 -5.910 -6.335 -4.404 40 HB2 GLU 10 1HB GLU 10 -7.559 -8.290 -4.025 41 HB3 GLU 10 2HB GLU 10 -8.813 -7.114 -4.392 42 HG2 GLU 10 1HG GLU 10 -8.128 -8.484 -6.331 43 HG3 GLU 10 2HG GLU 10 -7.927 -6.750 -6.581 44 H LYS 11 H LYS 11 -5.817 -4.414 -5.336 45 HA LYS 11 HA LYS 11 -8.213 -2.710 -5.324 46 HB2 LYS 11 1HB LYS 11 -5.432 -1.594 -5.005 47 HB3 LYS 11 2HB LYS 11 -6.966 -0.759 -4.797 48 HG2 LYS 11 1HG LYS 11 -6.059 -3.014 -3.027 49 HG3 LYS 11 2HG LYS 11 -5.744 -1.311 -2.683 50 HD2 LYS 11 1HD LYS 11 -7.934 -0.862 -2.205 51 HD3 LYS 11 2HD LYS 11 -8.541 -2.119 -3.286 52 HE2 LYS 11 1HE LYS 11 -7.852 -3.833 -1.702 53 HE3 LYS 11 2HE LYS 11 -7.179 -2.601 -0.636 54 HZ1 LYS 11 3HZ LYS 11 -9.841 -3.528 -0.810 55 HZ2 LYS 11 1HZ LYS 11 -9.803 -1.868 -1.134 56 HZ3 LYS 11 2HZ LYS 11 -9.160 -2.463 0.313 57 HA PRO 12 HA PRO 12 -7.523 -2.263 -9.638 58 HB2 PRO 12 1HB PRO 12 -8.564 0.208 -10.064 59 HB3 PRO 12 2HB PRO 12 -9.563 -1.211 -9.727 60 HG2 PRO 12 1HG PRO 12 -8.671 0.962 -7.871 61 HG3 PRO 12 2HG PRO 12 -10.263 0.196 -8.012 62 HD2 PRO 12 1HD PRO 12 -8.490 -0.475 -6.079 63 HD3 PRO 12 2HD PRO 12 -9.626 -1.645 -6.780 64 H TYR 13 H TYR 13 -6.503 0.434 -7.583 65 HA TYR 13 HA TYR 13 -4.562 1.283 -9.594 66 HB2 TYR 13 1HB TYR 13 -5.119 2.542 -6.905 67 HB3 TYR 13 2HB TYR 13 -4.257 3.260 -8.262 68 HD1 TYR 13 HD1 TYR 13 -5.507 3.945 -10.295 69 HD2 TYR 13 HD2 TYR 13 -7.500 2.591 -6.789 70 HE1 TYR 13 HE1 TYR 13 -7.608 4.925 -11.118 71 HE2 TYR 13 HE2 TYR 13 -9.607 3.566 -7.602 72 HH TYR 13 HH TYR 13 -10.329 5.348 -9.159 73 H VAL 14 H VAL 14 -2.920 -0.186 -9.556 74 HA VAL 14 HA VAL 14 -1.560 -0.609 -6.976 75 HB VAL 14 HB VAL 14 -2.181 -2.738 -7.716 76 HG11 VAL 14 1HG1 VAL 14 -1.517 -1.713 -10.449 77 HG12 VAL 14 2HG1 VAL 14 -1.575 -3.448 -10.130 78 HG13 VAL 14 3HG1 VAL 14 -3.007 -2.452 -9.865 79 HG21 VAL 14 3HG2 VAL 14 0.412 -2.912 -9.072 80 HG22 VAL 14 1HG2 VAL 14 0.459 -2.102 -7.506 81 HG23 VAL 14 2HG2 VAL 14 -0.174 -3.743 -7.631 82 H CYS 15 H CYS 15 0.531 -0.038 -6.755 83 HA CYS 15 HA CYS 15 1.704 1.720 -8.641 84 HB2 CYS 15 1HB CYS 15 2.188 1.969 -6.284 85 HB3 CYS 15 2HB CYS 15 2.867 0.346 -6.212 86 H ASP 16 H ASP 16 2.880 1.295 -10.382 87 HA ASP 16 HA ASP 16 3.702 -1.445 -10.912 88 HB2 ASP 16 1HB ASP 16 3.852 1.009 -12.677 89 HB3 ASP 16 2HB ASP 16 4.168 -0.648 -13.185 90 H TYR 17 H TYR 17 5.088 0.154 -8.882 91 HA TYR 17 HA TYR 17 7.773 0.224 -10.094 92 HB2 TYR 17 1HB TYR 17 6.816 2.422 -9.236 93 HB3 TYR 17 2HB TYR 17 6.945 1.738 -7.619 94 HD1 TYR 17 HD2 TYR 17 9.411 0.555 -7.288 95 HD2 TYR 17 HD1 TYR 17 8.507 3.875 -9.791 96 HE1 TYR 17 HE2 TYR 17 11.758 1.280 -7.165 97 HE2 TYR 17 HE1 TYR 17 10.852 4.608 -9.676 98 HH TYR 17 HH TYR 17 12.965 3.668 -7.450 99 H CYS 18 H CYS 18 5.942 -0.532 -7.156 100 HA CYS 18 HA CYS 18 8.129 -2.335 -6.348 101 HB2 CYS 18 1HB CYS 18 7.337 -2.061 -4.034 102 HB3 CYS 18 2HB CYS 18 7.799 -0.519 -4.747 103 H GLY 19 H GLY 19 4.598 -1.924 -6.348 104 HA2 GLY 19 1HA GLY 19 3.361 -3.859 -7.315 105 HA3 GLY 19 2HA GLY 19 4.367 -4.870 -6.288 106 H LYS 20 H LYS 20 2.898 -1.803 -5.365 107 HA LYS 20 HA LYS 20 1.405 -3.240 -3.283 108 HB2 LYS 20 1HB LYS 20 2.597 -0.510 -3.472 109 HB3 LYS 20 2HB LYS 20 1.179 -0.731 -2.456 110 HG2 LYS 20 1HG LYS 20 2.327 -2.393 -1.140 111 HG3 LYS 20 2HG LYS 20 3.730 -2.312 -2.209 112 HD2 LYS 20 1HD LYS 20 4.444 -0.914 -0.553 113 HD3 LYS 20 2HD LYS 20 3.602 0.257 -1.571 114 HE2 LYS 20 1HE LYS 20 2.100 -1.170 0.578 115 HE3 LYS 20 2HE LYS 20 3.161 0.170 1.010 116 HZ1 LYS 20 3HZ LYS 20 0.569 0.268 -0.072 117 HZ2 LYS 20 1HZ LYS 20 1.637 0.983 -1.172 118 HZ3 LYS 20 2HZ LYS 20 1.555 1.551 0.419 119 H ALA 21 H ALA 21 -0.780 -2.812 -2.909 120 HA ALA 21 HA ALA 21 -2.196 -1.710 -5.232 121 HB1 ALA 21 3HB ALA 21 -4.151 -2.878 -3.803 122 HB2 ALA 21 1HB ALA 21 -3.173 -3.729 -4.999 123 HB3 ALA 21 2HB ALA 21 -2.772 -3.848 -3.285 124 H PHE 22 H PHE 22 -3.877 -0.217 -4.993 125 HA PHE 22 HA PHE 22 -4.216 1.003 -2.350 126 HB2 PHE 22 1HB PHE 22 -3.608 2.559 -4.873 127 HB3 PHE 22 2HB PHE 22 -3.997 3.259 -3.305 128 HD1 PHE 22 HD2 PHE 22 -2.403 3.105 -1.449 129 HD2 PHE 22 HD1 PHE 22 -1.440 1.689 -5.346 130 HE1 PHE 22 HE2 PHE 22 -0.018 3.074 -0.845 131 HE2 PHE 22 HE1 PHE 22 0.947 1.655 -4.747 132 HZ PHE 22 HZ PHE 22 1.661 2.349 -2.495 133 H GLY 23 H GLY 23 -6.290 1.352 -1.882 134 HA2 GLY 23 1HA GLY 23 -8.344 0.673 -3.725 135 HA3 GLY 23 2HA GLY 23 -8.576 1.369 -2.129 136 H LEU 24 H LEU 24 -6.725 3.630 -3.021 137 HA LEU 24 HA LEU 24 -8.694 5.071 -4.673 138 HB2 LEU 24 1HB LEU 24 -7.174 5.996 -2.252 139 HB3 LEU 24 2HB LEU 24 -7.893 7.126 -3.398 140 HG LEU 24 HG LEU 24 -9.528 5.032 -1.991 141 HD11 LEU 24 1HD1 LEU 24 -9.803 6.306 -0.138 142 HD12 LEU 24 2HD1 LEU 24 -9.531 7.820 -1.000 143 HD13 LEU 24 3HD1 LEU 24 -8.162 6.806 -0.547 144 HD21 LEU 24 3HD2 LEU 24 -11.373 6.441 -2.561 145 HD22 LEU 24 1HD2 LEU 24 -10.417 6.182 -4.021 146 HD23 LEU 24 2HD2 LEU 24 -10.294 7.708 -3.146 147 H SER 25 H SER 25 -7.903 6.542 -6.178 148 HA SER 25 HA SER 25 -5.452 5.910 -7.388 149 HB2 SER 25 1HB SER 25 -5.863 7.935 -8.782 150 HB3 SER 25 2HB SER 25 -7.269 6.876 -8.678 151 HG SER 25 HG SER 25 -8.308 8.337 -7.515 152 H ALA 26 H ALA 26 -6.384 8.874 -5.636 153 HA ALA 26 HA ALA 26 -3.954 10.175 -5.660 154 HB1 ALA 26 3HB ALA 26 -6.405 10.586 -4.456 155 HB2 ALA 26 1HB ALA 26 -5.287 10.465 -3.098 156 HB3 ALA 26 2HB ALA 26 -5.006 11.656 -4.369 157 H GLU 27 H GLU 27 -5.094 7.702 -3.394 158 HA GLU 27 HA GLU 27 -3.030 7.777 -1.547 159 HB2 GLU 27 1HB GLU 27 -4.853 5.608 -2.512 160 HB3 GLU 27 2HB GLU 27 -3.541 5.204 -1.414 161 HG2 GLU 27 1HG GLU 27 -5.911 5.785 -0.499 162 HG3 GLU 27 2HG GLU 27 -4.464 6.344 0.337 163 H LEU 28 H LEU 28 -3.123 6.352 -4.744 164 HA LEU 28 HA LEU 28 -0.656 4.917 -4.451 165 HB2 LEU 28 1HB LEU 28 -2.145 4.010 -6.014 166 HB3 LEU 28 2HB LEU 28 -2.446 5.576 -6.765 167 HG LEU 28 HG LEU 28 -0.029 5.481 -7.562 168 HD11 LEU 28 1HD1 LEU 28 0.243 3.406 -5.892 169 HD12 LEU 28 2HD1 LEU 28 1.231 3.620 -7.336 170 HD13 LEU 28 3HD1 LEU 28 -0.160 2.537 -7.374 171 HD21 LEU 28 3HD2 LEU 28 -0.963 3.365 -9.114 172 HD22 LEU 28 1HD2 LEU 28 -1.165 5.088 -9.431 173 HD23 LEU 28 2HD2 LEU 28 -2.414 4.200 -8.558 174 H VAL 29 H VAL 29 -1.611 7.792 -6.335 175 HA VAL 29 HA VAL 29 0.865 8.492 -7.333 176 HB VAL 29 HB VAL 29 -1.293 10.395 -6.409 177 HG11 VAL 29 1HG1 VAL 29 0.577 10.964 -8.658 178 HG12 VAL 29 2HG1 VAL 29 -0.268 12.079 -7.582 179 HG13 VAL 29 3HG1 VAL 29 1.141 11.189 -7.003 180 HG21 VAL 29 3HG2 VAL 29 -1.384 10.155 -9.175 181 HG22 VAL 29 1HG2 VAL 29 -1.169 8.503 -8.595 182 HG23 VAL 29 2HG2 VAL 29 -2.527 9.470 -8.019 183 H ARG 30 H ARG 30 -0.563 9.331 -4.200 184 HA ARG 30 HA ARG 30 1.556 11.003 -3.345 185 HB2 ARG 30 1HB ARG 30 0.543 10.918 -1.175 186 HB3 ARG 30 2HB ARG 30 -0.747 10.971 -2.369 187 HG2 ARG 30 1HG ARG 30 -1.259 8.689 -2.063 188 HG3 ARG 30 2HG ARG 30 0.227 8.403 -1.155 189 HD2 ARG 30 1HD ARG 30 -2.070 10.146 -0.267 190 HD3 ARG 30 2HD ARG 30 -1.741 8.512 0.307 191 HE ARG 30 HE ARG 30 0.561 9.822 0.839 192 HH11 ARG 30 1HH1 ARG 30 -2.782 10.483 1.553 193 HH12 ARG 30 2HH1 ARG 30 -2.436 11.328 3.025 194 HH21 ARG 30 1HH2 ARG 30 1.029 10.933 2.776 195 HH22 ARG 30 2HH2 ARG 30 -0.268 11.584 3.719 196 H HIS 31 H HIS 31 1.169 7.584 -3.486 197 HA HIS 31 HA HIS 31 3.197 7.001 -1.516 198 HB2 HIS 31 1HB HIS 31 1.694 5.259 -1.583 199 HB3 HIS 31 2HB HIS 31 1.442 5.401 -3.320 200 HD1 HIS 31 HD1 HIS 31 3.781 3.899 -0.796 201 HD2 HIS 31 HD2 HIS 31 3.112 3.843 -4.896 202 HE1 HIS 31 HE1 HIS 31 5.216 2.036 -1.686 203 H GLN 32 H GLN 32 2.923 6.775 -5.055 204 HA GLN 32 HA GLN 32 5.351 5.734 -5.724 205 HB2 GLN 32 1HB GLN 32 3.748 7.911 -7.052 206 HB3 GLN 32 2HB GLN 32 5.223 7.273 -7.767 207 HG2 GLN 32 1HG GLN 32 4.071 4.971 -7.472 208 HG3 GLN 32 2HG GLN 32 2.595 5.926 -7.339 209 HE21 GLN 32 1HE2 GLN 32 1.617 5.445 -9.213 210 HE22 GLN 32 2HE2 GLN 32 2.280 5.757 -10.777 211 H ARG 33 H ARG 33 4.748 8.752 -4.207 212 HA ARG 33 HA ARG 33 6.887 10.320 -4.960 213 HB2 ARG 33 1HB ARG 33 5.492 10.011 -2.309 214 HB3 ARG 33 2HB ARG 33 6.778 11.186 -2.548 215 HG2 ARG 33 1HG ARG 33 5.360 12.001 -4.540 216 HG3 ARG 33 2HG ARG 33 4.051 11.104 -3.768 217 HD2 ARG 33 1HD ARG 33 3.759 13.163 -2.810 218 HD3 ARG 33 2HD ARG 33 4.846 12.420 -1.637 219 HE ARG 33 HE ARG 33 6.421 13.975 -2.190 220 HH11 ARG 33 1HH1 ARG 33 4.057 13.823 -4.741 221 HH12 ARG 33 2HH1 ARG 33 4.722 15.163 -5.615 222 HH21 ARG 33 1HH2 ARG 33 7.307 15.740 -3.332 223 HH22 ARG 33 2HH2 ARG 33 6.571 16.252 -4.813 224 H ILE 34 H ILE 34 6.810 7.698 -2.588 225 HA ILE 34 HA ILE 34 9.428 8.023 -1.608 226 HB ILE 34 HB ILE 34 9.245 5.794 -0.717 227 HG12 ILE 34 1HG1 ILE 34 6.634 5.294 -2.071 228 HG13 ILE 34 2HG1 ILE 34 8.108 5.033 -2.996 229 HG21 ILE 34 1HG2 ILE 34 7.963 6.830 0.782 230 HG22 ILE 34 2HG2 ILE 34 7.123 7.754 -0.462 231 HG23 ILE 34 3HG2 ILE 34 6.582 6.124 -0.059 232 HD11 ILE 34 3HD1 ILE 34 8.603 3.756 -0.602 233 HD12 ILE 34 1HD1 ILE 34 6.903 3.414 -0.925 234 HD13 ILE 34 2HD1 ILE 34 8.130 2.997 -2.122 235 H HIS 35 H HIS 35 8.261 6.831 -4.592 236 HA HIS 35 HA HIS 35 10.672 5.303 -5.165 237 HB2 HIS 35 1HB HIS 35 8.137 5.806 -6.724 238 HB3 HIS 35 2HB HIS 35 9.517 4.946 -7.400 239 HD1 HIS 35 HD1 HIS 35 10.271 3.144 -5.056 240 HD2 HIS 35 HD2 HIS 35 6.359 3.802 -6.291 241 HE1 HIS 35 HE1 HIS 35 8.963 1.159 -4.234 242 H THR 36 H THR 36 9.521 8.474 -5.494 243 HA THR 36 HA THR 36 11.560 9.063 -7.541 244 HB THR 36 HB THR 36 10.259 11.105 -8.070 245 HG1 THR 36 HG1 THR 36 8.725 10.138 -5.954 246 HG21 THR 36 3HG2 THR 36 8.936 10.023 -9.569 247 HG22 THR 36 1HG2 THR 36 8.248 8.949 -8.353 248 HG23 THR 36 2HG2 THR 36 9.853 8.626 -9.007 249 H GLY 37 H GLY 37 13.208 9.267 -5.952 250 HA2 GLY 37 1HA GLY 37 14.084 11.648 -5.194 251 HA3 GLY 37 2HA GLY 37 12.889 11.358 -3.939 252 H GLU 38 H GLU 38 15.802 10.004 -5.432 253 HA GLU 38 HA GLU 38 16.286 8.356 -3.079 254 HB2 GLU 38 1HB GLU 38 16.667 7.651 -5.545 255 HB3 GLU 38 2HB GLU 38 18.145 8.596 -5.426 256 HG2 GLU 38 1HG GLU 38 17.461 6.387 -3.510 257 HG3 GLU 38 2HG GLU 38 18.364 6.126 -5.001 258 H LYS 39 H LYS 39 17.193 11.392 -4.370 259 HA LYS 39 HA LYS 39 19.297 11.637 -2.321 260 HB2 LYS 39 1HB LYS 39 20.217 13.443 -3.948 261 HB3 LYS 39 2HB LYS 39 20.540 11.746 -4.280 262 HG2 LYS 39 1HG LYS 39 18.760 11.695 -5.919 263 HG3 LYS 39 2HG LYS 39 18.340 13.369 -5.545 264 HD2 LYS 39 1HD LYS 39 20.386 14.173 -6.434 265 HD3 LYS 39 2HD LYS 39 21.068 12.547 -6.520 266 HE2 LYS 39 1HE LYS 39 18.601 13.281 -8.059 267 HE3 LYS 39 2HE LYS 39 20.207 13.645 -8.688 268 HZ1 LYS 39 3HZ LYS 39 19.644 10.922 -7.755 269 HZ2 LYS 39 1HZ LYS 39 20.698 11.447 -8.970 270 HZ3 LYS 39 2HZ LYS 39 19.031 11.404 -9.256 271 HA PRO 40 HA PRO 40 17.027 15.026 -0.686 272 HB2 PRO 40 1HB PRO 40 19.046 16.480 0.402 273 HB3 PRO 40 2HB PRO 40 18.473 14.959 1.098 274 HG2 PRO 40 1HG PRO 40 20.854 15.467 -0.643 275 HG3 PRO 40 2HG PRO 40 20.722 14.448 0.802 276 HD2 PRO 40 1HD PRO 40 20.663 13.433 -1.708 277 HD3 PRO 40 2HD PRO 40 19.762 12.705 -0.362 278 H SER 41 H SER 41 19.489 15.484 -3.060 279 HA SER 41 HA SER 41 18.662 18.270 -3.492 280 HB2 SER 41 1HB SER 41 21.098 16.721 -4.381 281 HB3 SER 41 2HB SER 41 20.695 18.313 -5.025 282 HG SER 41 HG SER 41 20.991 19.199 -3.036 283 H GLY 42 H GLY 42 17.501 18.837 -5.227 284 HA2 GLY 42 1HA GLY 42 17.056 16.771 -7.292 285 HA3 GLY 42 2HA GLY 42 15.828 17.916 -6.773 286 HA PRO 43 HA PRO 43 19.035 20.488 -9.321 287 HB2 PRO 43 1HB PRO 43 20.967 19.087 -10.617 288 HB3 PRO 43 2HB PRO 43 21.170 19.712 -8.976 289 HG2 PRO 43 1HG PRO 43 20.452 16.948 -9.874 290 HG3 PRO 43 2HG PRO 43 21.581 17.454 -8.603 291 HD2 PRO 43 1HD PRO 43 19.073 16.587 -8.064 292 HD3 PRO 43 2HD PRO 43 19.894 17.809 -7.072 293 H SER 44 H SER 44 17.564 17.552 -10.221 294 HA SER 44 HA SER 44 16.968 18.646 -12.872 295 HB2 SER 44 1HB SER 44 18.854 16.893 -12.931 296 HB3 SER 44 2HB SER 44 17.599 15.717 -12.538 297 HG SER 44 HG SER 44 17.343 17.510 -14.708 298 H SER 45 H SER 45 15.019 17.845 -13.811 299 HA SER 45 HA SER 45 12.829 17.227 -13.773 300 HB2 SER 45 1HB SER 45 14.038 15.246 -11.868 301 HB3 SER 45 2HB SER 45 12.290 15.297 -12.097 302 HG SER 45 HG SER 45 12.836 13.977 -13.678 303 H GLY 46 H GLY 46 13.553 19.490 -12.296 304 HA2 GLY 46 1HA GLY 46 11.258 19.736 -10.600 305 HA3 GLY 46 2HA GLY 46 12.753 19.695 -9.679 Start of MODEL 12 1 H1 GLY 1 H GLY 1 -3.590 -13.367 -10.966 2 HA2 GLY 1 1HA GLY 1 -2.470 -15.515 -10.934 3 HA3 GLY 1 2HA GLY 1 -1.576 -14.969 -9.523 4 H SER 2 H SER 2 -4.036 -16.914 -10.525 5 HA SER 2 HA SER 2 -4.927 -17.373 -7.827 6 HB2 SER 2 1HB SER 2 -6.479 -15.631 -8.243 7 HB3 SER 2 2HB SER 2 -6.782 -16.187 -9.889 8 HG SER 2 HG SER 2 -7.945 -16.961 -7.552 9 H SER 3 H SER 3 -4.583 -19.501 -7.810 10 HA SER 3 HA SER 3 -4.391 -21.334 -9.735 11 HB2 SER 3 1HB SER 3 -5.743 -21.618 -7.054 12 HB3 SER 3 2HB SER 3 -5.484 -23.000 -8.119 13 HG SER 3 HG SER 3 -3.248 -22.535 -8.049 14 H GLY 4 H GLY 4 -7.499 -20.272 -8.375 15 HA2 GLY 4 1HA GLY 4 -8.876 -20.483 -10.821 16 HA3 GLY 4 2HA GLY 4 -9.156 -21.947 -9.892 17 H SER 5 H SER 5 -9.344 -21.026 -7.336 18 HA SER 5 HA SER 5 -11.920 -20.378 -6.939 19 HB2 SER 5 1HB SER 5 -11.296 -19.412 -4.767 20 HB3 SER 5 2HB SER 5 -10.349 -20.860 -5.106 21 HG SER 5 HG SER 5 -9.268 -18.441 -5.940 22 H SER 6 H SER 6 -13.220 -18.794 -7.552 23 HA SER 6 HA SER 6 -12.128 -16.328 -8.600 24 HB2 SER 6 1HB SER 6 -14.969 -17.350 -8.391 25 HB3 SER 6 2HB SER 6 -14.518 -15.824 -9.152 26 HG SER 6 HG SER 6 -14.571 -18.191 -10.268 27 H GLY 7 H GLY 7 -11.485 -16.403 -5.983 28 HA2 GLY 7 1HA GLY 7 -13.341 -15.336 -4.171 29 HA3 GLY 7 2HA GLY 7 -11.595 -15.191 -4.038 30 H SER 8 H SER 8 -12.478 -13.090 -3.064 31 HA SER 8 HA SER 8 -12.373 -11.051 -5.170 32 HB2 SER 8 1HB SER 8 -14.137 -9.747 -4.094 33 HB3 SER 8 2HB SER 8 -14.746 -11.344 -4.524 34 HG SER 8 HG SER 8 -13.936 -10.436 -1.963 35 H GLY 9 H GLY 9 -11.812 -8.885 -4.319 36 HA2 GLY 9 1HA GLY 9 -10.997 -7.616 -2.375 37 HA3 GLY 9 2HA GLY 9 -10.193 -9.090 -1.855 38 H GLU 10 H GLU 10 -10.269 -6.728 -4.505 39 HA GLU 10 HA GLU 10 -7.363 -6.756 -4.572 40 HB2 GLU 10 1HB GLU 10 -9.028 -7.382 -7.017 41 HB3 GLU 10 2HB GLU 10 -7.297 -7.073 -7.024 42 HG2 GLU 10 1HG GLU 10 -7.146 -9.035 -5.377 43 HG3 GLU 10 2HG GLU 10 -8.780 -9.421 -5.913 44 H LYS 11 H LYS 11 -6.574 -4.773 -4.897 45 HA LYS 11 HA LYS 11 -8.435 -2.608 -5.412 46 HB2 LYS 11 1HB LYS 11 -5.468 -2.457 -4.860 47 HB3 LYS 11 2HB LYS 11 -6.625 -1.136 -4.772 48 HG2 LYS 11 1HG LYS 11 -6.785 -3.575 -3.024 49 HG3 LYS 11 2HG LYS 11 -5.905 -2.112 -2.574 50 HD2 LYS 11 1HD LYS 11 -7.849 -0.837 -2.441 51 HD3 LYS 11 2HD LYS 11 -8.774 -1.970 -3.429 52 HE2 LYS 11 1HE LYS 11 -9.590 -2.415 -1.320 53 HE3 LYS 11 2HE LYS 11 -8.316 -3.624 -1.471 54 HZ1 LYS 11 3HZ LYS 11 -7.417 -2.798 0.360 55 HZ2 LYS 11 1HZ LYS 11 -8.574 -1.566 0.436 56 HZ3 LYS 11 2HZ LYS 11 -7.144 -1.330 -0.434 57 HA PRO 12 HA PRO 12 -7.484 -2.166 -9.689 58 HB2 PRO 12 1HB PRO 12 -8.184 0.437 -10.012 59 HB3 PRO 12 2HB PRO 12 -9.370 -0.859 -9.817 60 HG2 PRO 12 1HG PRO 12 -8.327 1.074 -7.784 61 HG3 PRO 12 2HG PRO 12 -9.991 0.526 -8.056 62 HD2 PRO 12 1HD PRO 12 -8.432 -0.473 -6.080 63 HD3 PRO 12 2HD PRO 12 -9.661 -1.447 -6.911 64 H TYR 13 H TYR 13 -6.481 0.628 -7.704 65 HA TYR 13 HA TYR 13 -4.323 1.294 -9.461 66 HB2 TYR 13 1HB TYR 13 -4.721 2.240 -6.620 67 HB3 TYR 13 2HB TYR 13 -3.801 3.034 -7.893 68 HD1 TYR 13 HD2 TYR 13 -7.160 2.326 -6.603 69 HD2 TYR 13 HD1 TYR 13 -4.914 4.311 -9.623 70 HE1 TYR 13 HE2 TYR 13 -9.156 3.618 -7.230 71 HE2 TYR 13 HE1 TYR 13 -6.904 5.610 -10.257 72 HH TYR 13 HH TYR 13 -9.162 5.749 -10.029 73 H VAL 14 H VAL 14 -2.741 -0.185 -9.649 74 HA VAL 14 HA VAL 14 -1.469 -1.142 -7.166 75 HB VAL 14 HB VAL 14 -1.794 -2.542 -9.816 76 HG11 VAL 14 1HG1 VAL 14 0.476 -2.919 -9.216 77 HG12 VAL 14 2HG1 VAL 14 0.050 -3.204 -7.528 78 HG13 VAL 14 3HG1 VAL 14 -0.423 -4.368 -8.767 79 HG21 VAL 14 3HG2 VAL 14 -3.091 -2.681 -7.243 80 HG22 VAL 14 1HG2 VAL 14 -3.532 -3.452 -8.767 81 HG23 VAL 14 2HG2 VAL 14 -2.386 -4.237 -7.680 82 H CYS 15 H CYS 15 0.317 0.024 -6.858 83 HA CYS 15 HA CYS 15 1.740 1.458 -8.760 84 HB2 CYS 15 1HB CYS 15 1.911 1.684 -6.258 85 HB3 CYS 15 2HB CYS 15 2.926 0.246 -6.260 86 H ASP 16 H ASP 16 2.719 0.707 -10.512 87 HA ASP 16 HA ASP 16 3.614 -1.996 -10.751 88 HB2 ASP 16 1HB ASP 16 4.287 0.284 -12.611 89 HB3 ASP 16 2HB ASP 16 4.219 -1.435 -12.990 90 H TYR 17 H TYR 17 5.003 0.840 -9.515 91 HA TYR 17 HA TYR 17 7.717 0.436 -10.174 92 HB2 TYR 17 1HB TYR 17 6.497 2.499 -9.116 93 HB3 TYR 17 2HB TYR 17 6.890 1.712 -7.591 94 HD1 TYR 17 HD2 TYR 17 9.407 1.002 -7.319 95 HD2 TYR 17 HD1 TYR 17 8.031 3.960 -10.050 96 HE1 TYR 17 HE2 TYR 17 11.665 1.975 -7.394 97 HE2 TYR 17 HE1 TYR 17 10.285 4.940 -10.134 98 HH TYR 17 HH TYR 17 12.680 4.084 -9.723 99 H CYS 18 H CYS 18 6.050 -0.181 -7.078 100 HA CYS 18 HA CYS 18 8.129 -2.159 -6.442 101 HB2 CYS 18 1HB CYS 18 7.253 -1.942 -4.094 102 HB3 CYS 18 2HB CYS 18 7.968 -0.473 -4.749 103 H GLY 19 H GLY 19 4.666 -1.699 -6.779 104 HA2 GLY 19 1HA GLY 19 3.327 -3.538 -7.595 105 HA3 GLY 19 2HA GLY 19 4.355 -4.629 -6.679 106 H LYS 20 H LYS 20 2.954 -1.604 -5.526 107 HA LYS 20 HA LYS 20 1.667 -3.091 -3.366 108 HB2 LYS 20 1HB LYS 20 2.570 -0.283 -3.756 109 HB3 LYS 20 2HB LYS 20 1.202 -0.550 -2.684 110 HG2 LYS 20 1HG LYS 20 2.777 -2.359 -1.629 111 HG3 LYS 20 2HG LYS 20 4.042 -1.384 -2.380 112 HD2 LYS 20 1HD LYS 20 3.246 0.590 -1.200 113 HD3 LYS 20 2HD LYS 20 1.929 -0.346 -0.489 114 HE2 LYS 20 1HE LYS 20 4.821 -1.070 -0.097 115 HE3 LYS 20 2HE LYS 20 3.978 0.056 0.966 116 HZ1 LYS 20 3HZ LYS 20 2.331 -1.725 1.377 117 HZ2 LYS 20 1HZ LYS 20 3.886 -2.113 1.919 118 HZ3 LYS 20 2HZ LYS 20 3.295 -2.792 0.487 119 H ALA 21 H ALA 21 -0.490 -2.075 -2.614 120 HA ALA 21 HA ALA 21 -2.184 -1.575 -4.974 121 HB1 ALA 21 3HB ALA 21 -3.800 -2.742 -3.006 122 HB2 ALA 21 1HB ALA 21 -3.268 -3.459 -4.527 123 HB3 ALA 21 2HB ALA 21 -2.325 -3.707 -3.057 124 H PHE 22 H PHE 22 -4.088 -0.306 -4.609 125 HA PHE 22 HA PHE 22 -4.467 1.035 -2.096 126 HB2 PHE 22 1HB PHE 22 -3.583 2.693 -4.465 127 HB3 PHE 22 2HB PHE 22 -4.001 3.288 -2.861 128 HD1 PHE 22 HD2 PHE 22 -2.513 2.821 -0.946 129 HD2 PHE 22 HD1 PHE 22 -1.436 1.809 -4.937 130 HE1 PHE 22 HE2 PHE 22 -0.163 2.601 -0.252 131 HE2 PHE 22 HE1 PHE 22 0.916 1.586 -4.249 132 HZ PHE 22 HZ PHE 22 1.555 1.984 -1.904 133 H GLY 23 H GLY 23 -6.574 1.410 -1.869 134 HA2 GLY 23 1HA GLY 23 -8.402 0.896 -3.985 135 HA3 GLY 23 2HA GLY 23 -8.811 1.513 -2.391 136 H LEU 24 H LEU 24 -7.195 3.864 -2.504 137 HA LEU 24 HA LEU 24 -8.866 5.452 -4.310 138 HB2 LEU 24 1HB LEU 24 -8.458 5.833 -1.728 139 HB3 LEU 24 2HB LEU 24 -7.033 6.687 -2.318 140 HG LEU 24 HG LEU 24 -9.024 8.129 -1.840 141 HD11 LEU 24 1HD1 LEU 24 -8.257 8.227 -4.741 142 HD12 LEU 24 2HD1 LEU 24 -7.131 8.655 -3.454 143 HD13 LEU 24 3HD1 LEU 24 -8.628 9.564 -3.653 144 HD21 LEU 24 3HD2 LEU 24 -10.436 6.205 -3.164 145 HD22 LEU 24 1HD2 LEU 24 -10.285 7.461 -4.393 146 HD23 LEU 24 2HD2 LEU 24 -11.011 7.839 -2.831 147 H SER 25 H SER 25 -8.069 6.473 -6.039 148 HA SER 25 HA SER 25 -5.638 5.890 -7.178 149 HB2 SER 25 1HB SER 25 -7.598 6.990 -8.310 150 HB3 SER 25 2HB SER 25 -7.104 8.509 -7.563 151 HG SER 25 HG SER 25 -5.628 6.933 -9.403 152 H ALA 26 H ALA 26 -6.441 8.947 -5.520 153 HA ALA 26 HA ALA 26 -4.100 10.274 -5.568 154 HB1 ALA 26 3HB ALA 26 -5.660 9.981 -3.011 155 HB2 ALA 26 1HB ALA 26 -4.702 11.362 -3.547 156 HB3 ALA 26 2HB ALA 26 -6.206 10.956 -4.375 157 H GLU 27 H GLU 27 -4.881 7.891 -3.024 158 HA GLU 27 HA GLU 27 -2.616 7.827 -1.573 159 HB2 GLU 27 1HB GLU 27 -4.279 5.513 -2.552 160 HB3 GLU 27 2HB GLU 27 -2.955 5.297 -1.415 161 HG2 GLU 27 1HG GLU 27 -4.122 7.024 0.035 162 HG3 GLU 27 2HG GLU 27 -5.514 6.812 -1.026 163 H LEU 28 H LEU 28 -3.046 6.138 -4.671 164 HA LEU 28 HA LEU 28 -0.461 5.024 -4.778 165 HB2 LEU 28 1HB LEU 28 -2.202 4.151 -6.165 166 HB3 LEU 28 2HB LEU 28 -2.436 5.714 -6.944 167 HG LEU 28 HG LEU 28 -0.084 5.451 -7.859 168 HD11 LEU 28 1HD1 LEU 28 -0.534 2.629 -6.902 169 HD12 LEU 28 2HD1 LEU 28 0.725 3.739 -6.363 170 HD13 LEU 28 3HD1 LEU 28 0.736 3.132 -8.018 171 HD21 LEU 28 3HD2 LEU 28 -1.473 3.222 -9.079 172 HD22 LEU 28 1HD2 LEU 28 -1.081 4.808 -9.742 173 HD23 LEU 28 2HD2 LEU 28 -2.549 4.589 -8.790 174 H VAL 29 H VAL 29 -1.796 7.964 -6.279 175 HA VAL 29 HA VAL 29 0.493 8.829 -7.593 176 HB VAL 29 HB VAL 29 -1.635 10.542 -6.301 177 HG11 VAL 29 1HG1 VAL 29 -0.030 12.097 -6.787 178 HG12 VAL 29 2HG1 VAL 29 0.648 11.147 -8.111 179 HG13 VAL 29 3HG1 VAL 29 -0.864 12.026 -8.339 180 HG21 VAL 29 3HG2 VAL 29 -1.516 9.849 -9.207 181 HG22 VAL 29 1HG2 VAL 29 -2.245 8.726 -8.058 182 HG23 VAL 29 2HG2 VAL 29 -2.895 10.356 -8.232 183 H ARG 30 H ARG 30 -0.521 9.351 -4.247 184 HA ARG 30 HA ARG 30 1.749 11.019 -3.644 185 HB2 ARG 30 1HB ARG 30 0.032 11.627 -2.264 186 HB3 ARG 30 2HB ARG 30 -0.616 9.995 -2.172 187 HG2 ARG 30 1HG ARG 30 0.697 9.420 -0.405 188 HG3 ARG 30 2HG ARG 30 1.998 10.517 -0.873 189 HD2 ARG 30 1HD ARG 30 -0.665 11.462 0.165 190 HD3 ARG 30 2HD ARG 30 0.718 11.143 1.211 191 HE ARG 30 HE ARG 30 1.491 12.887 -0.856 192 HH11 ARG 30 1HH1 ARG 30 -0.455 12.820 2.029 193 HH12 ARG 30 2HH1 ARG 30 -0.257 14.509 2.359 194 HH21 ARG 30 1HH2 ARG 30 1.760 15.112 -0.433 195 HH22 ARG 30 2HH2 ARG 30 1.002 15.812 0.957 196 H HIS 31 H HIS 31 0.940 7.644 -3.454 197 HA HIS 31 HA HIS 31 2.955 6.881 -1.601 198 HB2 HIS 31 1HB HIS 31 1.346 5.246 -1.766 199 HB3 HIS 31 2HB HIS 31 1.152 5.460 -3.503 200 HD1 HIS 31 HD1 HIS 31 3.381 3.771 -0.983 201 HD2 HIS 31 HD2 HIS 31 2.691 3.796 -5.080 202 HE1 HIS 31 HE1 HIS 31 4.697 1.833 -1.898 203 H GLN 32 H GLN 32 2.765 6.485 -5.143 204 HA GLN 32 HA GLN 32 5.169 5.411 -5.725 205 HB2 GLN 32 1HB GLN 32 3.859 7.714 -7.180 206 HB3 GLN 32 2HB GLN 32 5.151 6.719 -7.840 207 HG2 GLN 32 1HG GLN 32 3.785 4.838 -7.999 208 HG3 GLN 32 2HG GLN 32 2.586 5.502 -6.891 209 HE21 GLN 32 1HE2 GLN 32 2.863 4.623 -9.906 210 HE22 GLN 32 2HE2 GLN 32 1.909 5.816 -10.713 211 H ARG 33 H ARG 33 4.619 8.564 -4.413 212 HA ARG 33 HA ARG 33 6.887 9.958 -5.106 213 HB2 ARG 33 1HB ARG 33 5.451 9.901 -2.447 214 HB3 ARG 33 2HB ARG 33 6.660 11.098 -2.891 215 HG2 ARG 33 1HG ARG 33 5.191 11.687 -4.851 216 HG3 ARG 33 2HG ARG 33 3.950 10.670 -4.115 217 HD2 ARG 33 1HD ARG 33 3.441 12.814 -3.351 218 HD3 ARG 33 2HD ARG 33 4.321 12.086 -2.009 219 HE ARG 33 HE ARG 33 6.288 13.325 -3.318 220 HH11 ARG 33 1HH1 ARG 33 3.119 14.417 -2.381 221 HH12 ARG 33 2HH1 ARG 33 3.597 16.073 -2.209 222 HH21 ARG 33 1HH2 ARG 33 6.931 15.502 -3.096 223 HH22 ARG 33 2HH2 ARG 33 5.766 16.689 -2.618 224 H ILE 34 H ILE 34 6.509 7.563 -2.521 225 HA ILE 34 HA ILE 34 8.949 7.764 -1.268 226 HB ILE 34 HB ILE 34 8.715 5.467 -0.582 227 HG12 ILE 34 1HG1 ILE 34 6.380 5.047 -2.408 228 HG13 ILE 34 2HG1 ILE 34 8.009 4.816 -3.034 229 HG21 ILE 34 1HG2 ILE 34 7.216 7.070 0.455 230 HG22 ILE 34 2HG2 ILE 34 6.028 6.813 -0.822 231 HG23 ILE 34 3HG2 ILE 34 6.420 5.504 0.294 232 HD11 ILE 34 3HD1 ILE 34 7.696 3.469 -0.516 233 HD12 ILE 34 1HD1 ILE 34 6.444 2.974 -1.655 234 HD13 ILE 34 2HD1 ILE 34 8.146 2.820 -2.092 235 H HIS 35 H HIS 35 8.285 6.679 -4.461 236 HA HIS 35 HA HIS 35 10.799 5.266 -4.757 237 HB2 HIS 35 1HB HIS 35 8.733 6.000 -6.842 238 HB3 HIS 35 2HB HIS 35 10.083 4.892 -7.067 239 HD1 HIS 35 HD1 HIS 35 9.859 3.121 -4.628 240 HD2 HIS 35 HD2 HIS 35 6.567 4.378 -6.829 241 HE1 HIS 35 HE1 HIS 35 8.052 1.437 -4.155 242 H THR 36 H THR 36 9.469 8.414 -5.405 243 HA THR 36 HA THR 36 11.737 9.200 -7.050 244 HB THR 36 HB THR 36 10.585 11.431 -7.111 245 HG1 THR 36 HG1 THR 36 8.557 11.603 -6.204 246 HG21 THR 36 3HG2 THR 36 10.195 9.399 -8.697 247 HG22 THR 36 1HG2 THR 36 9.111 10.787 -8.779 248 HG23 THR 36 2HG2 THR 36 8.614 9.329 -7.919 249 H GLY 37 H GLY 37 10.172 10.548 -4.132 250 HA2 GLY 37 1HA GLY 37 11.047 11.720 -2.361 251 HA3 GLY 37 2HA GLY 37 12.419 10.631 -2.510 252 H GLU 38 H GLU 38 13.488 12.653 -1.679 253 HA GLU 38 HA GLU 38 13.943 14.665 -3.749 254 HB2 GLU 38 1HB GLU 38 15.073 15.943 -1.999 255 HB3 GLU 38 2HB GLU 38 13.466 15.456 -1.480 256 HG2 GLU 38 1HG GLU 38 14.802 13.419 -0.460 257 HG3 GLU 38 2HG GLU 38 16.124 14.585 -0.500 258 H LYS 39 H LYS 39 15.066 12.939 -5.021 259 HA LYS 39 HA LYS 39 17.918 12.910 -4.305 260 HB2 LYS 39 1HB LYS 39 16.516 10.679 -4.038 261 HB3 LYS 39 2HB LYS 39 16.760 10.585 -5.777 262 HG2 LYS 39 1HG LYS 39 19.093 10.455 -5.553 263 HG3 LYS 39 2HG LYS 39 19.042 10.982 -3.869 264 HD2 LYS 39 1HD LYS 39 17.909 8.901 -3.254 265 HD3 LYS 39 2HD LYS 39 17.955 8.376 -4.939 266 HE2 LYS 39 1HE LYS 39 20.509 9.157 -3.625 267 HE3 LYS 39 2HE LYS 39 19.785 7.608 -3.193 268 HZ1 LYS 39 3HZ LYS 39 19.653 7.259 -5.715 269 HZ2 LYS 39 1HZ LYS 39 21.160 7.091 -4.962 270 HZ3 LYS 39 2HZ LYS 39 20.793 8.505 -5.815 271 HA PRO 40 HA PRO 40 18.468 14.562 -8.354 272 HB2 PRO 40 1HB PRO 40 21.105 13.997 -8.668 273 HB3 PRO 40 2HB PRO 40 20.518 15.286 -7.611 274 HG2 PRO 40 1HG PRO 40 21.390 12.510 -6.908 275 HG3 PRO 40 2HG PRO 40 21.750 14.038 -6.083 276 HD2 PRO 40 1HD PRO 40 19.845 12.324 -5.209 277 HD3 PRO 40 2HD PRO 40 19.712 14.083 -5.008 278 H SER 41 H SER 41 18.675 11.275 -7.584 279 HA SER 41 HA SER 41 19.478 10.364 -10.207 280 HB2 SER 41 1HB SER 41 18.586 8.977 -7.687 281 HB3 SER 41 2HB SER 41 18.776 8.093 -9.201 282 HG SER 41 HG SER 41 20.699 7.998 -8.054 283 H GLY 42 H GLY 42 17.240 12.072 -10.284 284 HA2 GLY 42 1HA GLY 42 15.351 10.293 -11.605 285 HA3 GLY 42 2HA GLY 42 14.714 11.219 -10.254 286 HA PRO 43 HA PRO 43 14.838 13.648 -14.379 287 HB2 PRO 43 1HB PRO 43 12.273 13.287 -15.190 288 HB3 PRO 43 2HB PRO 43 13.596 12.226 -15.688 289 HG2 PRO 43 1HG PRO 43 11.551 11.822 -13.540 290 HG3 PRO 43 2HG PRO 43 12.161 10.664 -14.736 291 HD2 PRO 43 1HD PRO 43 13.030 10.705 -12.172 292 HD3 PRO 43 2HD PRO 43 14.075 10.232 -13.527 293 H SER 44 H SER 44 14.974 15.480 -13.079 294 HA SER 44 HA SER 44 12.445 16.478 -11.951 295 HB2 SER 44 1HB SER 44 13.719 17.786 -10.415 296 HB3 SER 44 2HB SER 44 14.445 16.179 -10.417 297 HG SER 44 HG SER 44 15.974 17.931 -10.567 298 H SER 45 H SER 45 12.715 16.705 -14.668 299 HA SER 45 HA SER 45 13.327 19.564 -15.048 300 HB2 SER 45 1HB SER 45 14.681 17.766 -16.342 301 HB3 SER 45 2HB SER 45 13.217 17.581 -17.308 302 HG SER 45 HG SER 45 13.474 19.555 -18.115 303 H GLY 46 H GLY 46 11.916 20.796 -16.365 304 HA2 GLY 46 1HA GLY 46 9.908 20.793 -17.805 305 HA3 GLY 46 2HA GLY 46 9.247 19.577 -16.722 Start of MODEL 13 1 H1 GLY 1 H GLY 1 8.875 -8.638 2.437 2 HA2 GLY 1 1HA GLY 1 7.481 -6.780 3.818 3 HA3 GLY 1 2HA GLY 1 7.041 -7.249 2.182 4 H SER 2 H SER 2 6.553 -8.140 5.582 5 HA SER 2 HA SER 2 3.988 -9.362 4.851 6 HB2 SER 2 1HB SER 2 5.721 -9.574 7.313 7 HB3 SER 2 2HB SER 2 4.066 -10.181 7.271 8 HG SER 2 HG SER 2 4.839 -11.347 5.299 9 H SER 3 H SER 3 2.195 -8.224 5.103 10 HA SER 3 HA SER 3 1.785 -6.549 7.412 11 HB2 SER 3 1HB SER 3 1.268 -4.506 6.097 12 HB3 SER 3 2HB SER 3 2.966 -4.969 5.984 13 HG SER 3 HG SER 3 2.652 -4.952 3.914 14 H GLY 4 H GLY 4 -0.129 -7.321 8.027 15 HA2 GLY 4 1HA GLY 4 -2.267 -8.191 7.894 16 HA3 GLY 4 2HA GLY 4 -2.535 -6.761 6.910 17 H SER 5 H SER 5 -1.946 -10.193 6.896 18 HA SER 5 HA SER 5 -1.995 -10.366 4.005 19 HB2 SER 5 1HB SER 5 -0.578 -11.890 5.366 20 HB3 SER 5 2HB SER 5 -2.041 -12.590 6.060 21 HG SER 5 HG SER 5 -1.375 -12.567 3.299 22 H SER 6 H SER 6 -4.023 -9.599 3.423 23 HA SER 6 HA SER 6 -6.297 -11.277 4.264 24 HB2 SER 6 1HB SER 6 -6.422 -8.881 4.990 25 HB3 SER 6 2HB SER 6 -6.431 -8.415 3.290 26 HG SER 6 HG SER 6 -8.511 -8.661 3.487 27 H GLY 7 H GLY 7 -5.229 -9.194 1.567 28 HA2 GLY 7 1HA GLY 7 -5.479 -9.418 -0.704 29 HA3 GLY 7 2HA GLY 7 -5.371 -11.147 -0.413 30 H SER 8 H SER 8 -7.858 -8.846 0.633 31 HA SER 8 HA SER 8 -9.862 -10.561 -0.649 32 HB2 SER 8 1HB SER 8 -10.237 -8.379 1.417 33 HB3 SER 8 2HB SER 8 -11.488 -9.470 0.822 34 HG SER 8 HG SER 8 -9.332 -10.842 1.708 35 H GLY 9 H GLY 9 -9.549 -9.776 -2.779 36 HA2 GLY 9 1HA GLY 9 -10.426 -8.521 -4.526 37 HA3 GLY 9 2HA GLY 9 -11.118 -7.417 -3.347 38 H GLU 10 H GLU 10 -7.950 -8.412 -4.639 39 HA GLU 10 HA GLU 10 -6.308 -6.443 -3.852 40 HB2 GLU 10 1HB GLU 10 -6.540 -7.469 -6.686 41 HB3 GLU 10 2HB GLU 10 -5.155 -6.599 -6.040 42 HG2 GLU 10 1HG GLU 10 -4.464 -8.780 -5.876 43 HG3 GLU 10 2HG GLU 10 -5.118 -8.489 -4.266 44 H LYS 11 H LYS 11 -6.152 -4.297 -3.981 45 HA LYS 11 HA LYS 11 -8.205 -2.667 -4.871 46 HB2 LYS 11 1HB LYS 11 -5.281 -1.943 -4.600 47 HB3 LYS 11 2HB LYS 11 -6.619 -0.802 -4.655 48 HG2 LYS 11 1HG LYS 11 -6.215 -2.893 -2.525 49 HG3 LYS 11 2HG LYS 11 -5.788 -1.186 -2.377 50 HD2 LYS 11 1HD LYS 11 -8.279 -0.783 -3.011 51 HD3 LYS 11 2HD LYS 11 -8.492 -2.462 -2.509 52 HE2 LYS 11 1HE LYS 11 -7.191 -1.696 -0.384 53 HE3 LYS 11 2HE LYS 11 -7.687 -0.082 -0.890 54 HZ1 LYS 11 3HZ LYS 11 -9.917 -0.592 -0.609 55 HZ2 LYS 11 1HZ LYS 11 -9.190 -1.369 0.706 56 HZ3 LYS 11 2HZ LYS 11 -9.659 -2.264 -0.650 57 HA PRO 12 HA PRO 12 -7.795 -2.310 -9.229 58 HB2 PRO 12 1HB PRO 12 -8.626 0.245 -9.615 59 HB3 PRO 12 2HB PRO 12 -9.727 -1.068 -9.184 60 HG2 PRO 12 1HG PRO 12 -8.498 1.025 -7.432 61 HG3 PRO 12 2HG PRO 12 -10.162 0.413 -7.445 62 HD2 PRO 12 1HD PRO 12 -8.321 -0.408 -5.636 63 HD3 PRO 12 2HD PRO 12 -9.612 -1.470 -6.234 64 H TYR 13 H TYR 13 -6.395 0.323 -7.312 65 HA TYR 13 HA TYR 13 -4.570 1.021 -9.467 66 HB2 TYR 13 1HB TYR 13 -4.785 2.174 -6.678 67 HB3 TYR 13 2HB TYR 13 -3.856 2.845 -8.014 68 HD1 TYR 13 HD1 TYR 13 -4.971 3.980 -9.859 69 HD2 TYR 13 HD2 TYR 13 -7.196 2.401 -6.595 70 HE1 TYR 13 HE1 TYR 13 -6.925 5.300 -10.561 71 HE2 TYR 13 HE2 TYR 13 -9.157 3.715 -7.288 72 HH TYR 13 HH TYR 13 -9.807 4.794 -9.934 73 H VAL 14 H VAL 14 -2.702 0.011 -9.711 74 HA VAL 14 HA VAL 14 -1.351 -1.062 -7.320 75 HB VAL 14 HB VAL 14 -1.400 -2.252 -10.096 76 HG11 VAL 14 1HG1 VAL 14 -0.228 -4.109 -8.485 77 HG12 VAL 14 2HG1 VAL 14 0.643 -2.996 -9.542 78 HG13 VAL 14 3HG1 VAL 14 0.428 -2.608 -7.834 79 HG21 VAL 14 3HG2 VAL 14 -2.348 -4.220 -8.741 80 HG22 VAL 14 1HG2 VAL 14 -2.665 -3.020 -7.488 81 HG23 VAL 14 2HG2 VAL 14 -3.413 -2.855 -9.077 82 H CYS 15 H CYS 15 0.616 -0.281 -6.953 83 HA CYS 15 HA CYS 15 1.788 1.698 -8.575 84 HB2 CYS 15 1HB CYS 15 2.190 1.544 -6.156 85 HB3 CYS 15 2HB CYS 15 3.054 0.028 -6.392 86 H ASP 16 H ASP 16 2.691 1.401 -10.494 87 HA ASP 16 HA ASP 16 3.723 -1.172 -11.294 88 HB2 ASP 16 1HB ASP 16 4.013 1.354 -12.897 89 HB3 ASP 16 2HB ASP 16 3.836 -0.303 -13.469 90 H TYR 17 H TYR 17 5.158 -0.197 -9.134 91 HA TYR 17 HA TYR 17 7.794 0.207 -10.365 92 HB2 TYR 17 1HB TYR 17 6.984 2.372 -9.472 93 HB3 TYR 17 2HB TYR 17 6.822 1.637 -7.882 94 HD1 TYR 17 HD2 TYR 17 9.068 0.405 -7.068 95 HD2 TYR 17 HD1 TYR 17 8.890 3.602 -9.869 96 HE1 TYR 17 HE2 TYR 17 11.408 0.968 -6.565 97 HE2 TYR 17 HE1 TYR 17 11.231 4.173 -9.375 98 HH TYR 17 HH TYR 17 12.928 3.845 -7.869 99 H CYS 18 H CYS 18 6.143 -0.507 -7.288 100 HA CYS 18 HA CYS 18 8.265 -2.465 -6.705 101 HB2 CYS 18 1HB CYS 18 7.645 -2.206 -4.331 102 HB3 CYS 18 2HB CYS 18 8.152 -0.679 -5.047 103 H GLY 19 H GLY 19 4.770 -1.888 -6.525 104 HA2 GLY 19 1HA GLY 19 3.373 -3.738 -7.401 105 HA3 GLY 19 2HA GLY 19 4.399 -4.820 -6.472 106 H LYS 20 H LYS 20 2.709 -1.773 -5.720 107 HA LYS 20 HA LYS 20 1.594 -3.102 -3.342 108 HB2 LYS 20 1HB LYS 20 3.107 -0.993 -3.188 109 HB3 LYS 20 2HB LYS 20 1.675 -0.125 -3.724 110 HG2 LYS 20 1HG LYS 20 0.510 -0.579 -1.783 111 HG3 LYS 20 2HG LYS 20 1.510 -1.978 -1.388 112 HD2 LYS 20 1HD LYS 20 2.626 0.812 -1.434 113 HD3 LYS 20 2HD LYS 20 1.844 0.144 0.001 114 HE2 LYS 20 1HE LYS 20 3.481 -1.852 -0.393 115 HE3 LYS 20 2HE LYS 20 4.394 -0.669 -1.328 116 HZ1 LYS 20 3HZ LYS 20 5.300 -0.196 0.651 117 HZ2 LYS 20 1HZ LYS 20 4.025 -0.874 1.533 118 HZ3 LYS 20 2HZ LYS 20 3.887 0.695 0.918 119 H ALA 21 H ALA 21 -0.545 -2.026 -2.625 120 HA ALA 21 HA ALA 21 -2.258 -1.603 -4.986 121 HB1 ALA 21 3HB ALA 21 -3.161 -3.589 -4.476 122 HB2 ALA 21 1HB ALA 21 -2.467 -3.597 -2.854 123 HB3 ALA 21 2HB ALA 21 -3.961 -2.715 -3.170 124 H PHE 22 H PHE 22 -4.004 -0.189 -4.744 125 HA PHE 22 HA PHE 22 -4.361 1.193 -2.213 126 HB2 PHE 22 1HB PHE 22 -3.651 2.735 -4.715 127 HB3 PHE 22 2HB PHE 22 -3.976 3.406 -3.120 128 HD1 PHE 22 HD1 PHE 22 -1.559 1.611 -5.196 129 HD2 PHE 22 HD2 PHE 22 -2.327 3.303 -1.366 130 HE1 PHE 22 HE1 PHE 22 0.836 1.455 -4.650 131 HE2 PHE 22 HE2 PHE 22 0.066 3.150 -0.815 132 HZ PHE 22 HZ PHE 22 1.651 2.226 -2.458 133 H GLY 23 H GLY 23 -6.430 1.779 -1.902 134 HA2 GLY 23 1HA GLY 23 -8.388 1.038 -3.859 135 HA3 GLY 23 2HA GLY 23 -8.705 1.761 -2.289 136 H LEU 24 H LEU 24 -7.081 4.093 -2.683 137 HA LEU 24 HA LEU 24 -8.851 5.543 -4.522 138 HB2 LEU 24 1HB LEU 24 -7.378 6.258 -2.042 139 HB3 LEU 24 2HB LEU 24 -7.646 7.524 -3.238 140 HG LEU 24 HG LEU 24 -9.349 7.594 -1.511 141 HD11 LEU 24 1HD1 LEU 24 -10.965 8.127 -2.967 142 HD12 LEU 24 2HD1 LEU 24 -10.988 6.516 -3.684 143 HD13 LEU 24 3HD1 LEU 24 -9.779 7.692 -4.198 144 HD21 LEU 24 3HD2 LEU 24 -10.279 4.880 -2.404 145 HD22 LEU 24 1HD2 LEU 24 -10.789 5.812 -0.996 146 HD23 LEU 24 2HD2 LEU 24 -9.177 5.098 -1.043 147 H SER 25 H SER 25 -8.066 6.843 -6.141 148 HA SER 25 HA SER 25 -5.670 6.116 -7.383 149 HB2 SER 25 1HB SER 25 -6.135 7.805 -8.984 150 HB3 SER 25 2HB SER 25 -7.711 7.242 -8.428 151 HG SER 25 HG SER 25 -6.618 9.708 -8.262 152 H ALA 26 H ALA 26 -6.453 8.925 -5.369 153 HA ALA 26 HA ALA 26 -4.035 10.295 -5.612 154 HB1 ALA 26 3HB ALA 26 -4.830 11.680 -4.002 155 HB2 ALA 26 1HB ALA 26 -6.335 10.842 -4.379 156 HB3 ALA 26 2HB ALA 26 -5.382 10.355 -2.977 157 H GLU 27 H GLU 27 -5.003 7.749 -3.345 158 HA GLU 27 HA GLU 27 -2.819 7.758 -1.651 159 HB2 GLU 27 1HB GLU 27 -4.584 5.525 -2.627 160 HB3 GLU 27 2HB GLU 27 -3.287 5.232 -1.477 161 HG2 GLU 27 1HG GLU 27 -5.433 7.275 -1.002 162 HG3 GLU 27 2HG GLU 27 -5.599 5.587 -0.524 163 H LEU 28 H LEU 28 -3.189 6.112 -4.769 164 HA LEU 28 HA LEU 28 -0.662 4.835 -4.726 165 HB2 LEU 28 1HB LEU 28 -2.345 3.984 -6.170 166 HB3 LEU 28 2HB LEU 28 -2.549 5.547 -6.957 167 HG LEU 28 HG LEU 28 -0.264 5.296 -7.912 168 HD11 LEU 28 1HD1 LEU 28 1.079 3.538 -7.503 169 HD12 LEU 28 2HD1 LEU 28 -0.263 2.398 -7.404 170 HD13 LEU 28 3HD1 LEU 28 0.133 3.416 -6.019 171 HD21 LEU 28 3HD2 LEU 28 -2.636 4.283 -8.792 172 HD22 LEU 28 1HD2 LEU 28 -1.592 2.862 -8.856 173 HD23 LEU 28 2HD2 LEU 28 -1.143 4.326 -9.732 174 H VAL 29 H VAL 29 -1.797 7.879 -6.142 175 HA VAL 29 HA VAL 29 0.570 8.596 -7.458 176 HB VAL 29 HB VAL 29 -1.521 10.404 -6.238 177 HG11 VAL 29 1HG1 VAL 29 0.357 11.095 -8.479 178 HG12 VAL 29 2HG1 VAL 29 -0.662 12.173 -7.523 179 HG13 VAL 29 3HG1 VAL 29 0.753 11.415 -6.791 180 HG21 VAL 29 3HG2 VAL 29 -2.604 10.394 -8.342 181 HG22 VAL 29 1HG2 VAL 29 -1.253 9.562 -9.114 182 HG23 VAL 29 2HG2 VAL 29 -2.272 8.705 -7.957 183 H ARG 30 H ARG 30 -0.577 9.403 -4.191 184 HA ARG 30 HA ARG 30 1.659 10.968 -3.472 185 HB2 ARG 30 1HB ARG 30 0.839 10.820 -1.212 186 HB3 ARG 30 2HB ARG 30 -0.536 10.994 -2.295 187 HG2 ARG 30 1HG ARG 30 -1.105 8.698 -2.077 188 HG3 ARG 30 2HG ARG 30 0.403 8.344 -1.231 189 HD2 ARG 30 1HD ARG 30 -1.157 8.455 0.488 190 HD3 ARG 30 2HD ARG 30 -0.425 10.059 0.504 191 HE ARG 30 HE ARG 30 -2.675 10.130 -1.157 192 HH11 ARG 30 1HH1 ARG 30 -1.872 9.738 2.207 193 HH12 ARG 30 2HH1 ARG 30 -3.362 10.413 2.776 194 HH21 ARG 30 1HH2 ARG 30 -4.641 11.020 -0.421 195 HH22 ARG 30 2HH2 ARG 30 -4.937 11.141 1.281 196 H HIS 31 H HIS 31 0.944 7.529 -3.147 197 HA HIS 31 HA HIS 31 3.109 6.821 -1.511 198 HB2 HIS 31 1HB HIS 31 1.576 5.111 -1.676 199 HB3 HIS 31 2HB HIS 31 1.321 5.361 -3.400 200 HD1 HIS 31 HD1 HIS 31 3.746 3.760 -0.997 201 HD2 HIS 31 HD2 HIS 31 2.861 3.790 -5.057 202 HE1 HIS 31 HE1 HIS 31 5.125 1.911 -2.000 203 H GLN 32 H GLN 32 2.812 6.515 -5.055 204 HA GLN 32 HA GLN 32 5.202 5.577 -5.802 205 HB2 GLN 32 1HB GLN 32 3.587 7.818 -6.977 206 HB3 GLN 32 2HB GLN 32 5.105 7.329 -7.719 207 HG2 GLN 32 1HG GLN 32 4.117 4.965 -7.717 208 HG3 GLN 32 2HG GLN 32 2.574 5.761 -7.417 209 HE21 GLN 32 1HE2 GLN 32 3.313 4.208 -9.706 210 HE22 GLN 32 2HE2 GLN 32 3.204 5.247 -11.082 211 H ARG 33 H ARG 33 4.643 8.715 -4.379 212 HA ARG 33 HA ARG 33 6.902 10.123 -4.989 213 HB2 ARG 33 1HB ARG 33 5.629 9.930 -2.252 214 HB3 ARG 33 2HB ARG 33 6.679 11.226 -2.810 215 HG2 ARG 33 1HG ARG 33 4.222 10.628 -4.371 216 HG3 ARG 33 2HG ARG 33 4.062 11.469 -2.828 217 HD2 ARG 33 1HD ARG 33 4.263 13.188 -4.397 218 HD3 ARG 33 2HD ARG 33 5.881 13.039 -3.712 219 HE ARG 33 HE ARG 33 5.435 11.503 -6.116 220 HH11 ARG 33 1HH1 ARG 33 6.482 14.535 -4.764 221 HH12 ARG 33 2HH1 ARG 33 7.425 14.976 -6.149 222 HH21 ARG 33 1HH2 ARG 33 6.674 12.072 -7.945 223 HH22 ARG 33 2HH2 ARG 33 7.533 13.575 -7.958 224 H ILE 34 H ILE 34 6.575 7.684 -2.424 225 HA ILE 34 HA ILE 34 8.996 7.783 -1.204 226 HB ILE 34 HB ILE 34 8.821 5.441 -0.704 227 HG12 ILE 34 1HG1 ILE 34 6.695 5.228 -2.842 228 HG13 ILE 34 2HG1 ILE 34 8.371 4.748 -3.085 229 HG21 ILE 34 1HG2 ILE 34 7.188 6.083 0.661 230 HG22 ILE 34 2HG2 ILE 34 6.582 7.244 -0.519 231 HG23 ILE 34 3HG2 ILE 34 6.039 5.568 -0.573 232 HD11 ILE 34 3HD1 ILE 34 8.121 3.138 -1.219 233 HD12 ILE 34 1HD1 ILE 34 6.410 3.559 -1.140 234 HD13 ILE 34 2HD1 ILE 34 7.068 2.808 -2.595 235 H HIS 35 H HIS 35 8.323 6.554 -4.418 236 HA HIS 35 HA HIS 35 10.986 5.497 -4.778 237 HB2 HIS 35 1HB HIS 35 8.774 5.932 -6.796 238 HB3 HIS 35 2HB HIS 35 10.251 5.014 -7.071 239 HD1 HIS 35 HD1 HIS 35 10.501 2.976 -5.116 240 HD2 HIS 35 HD2 HIS 35 6.714 4.311 -6.183 241 HE1 HIS 35 HE1 HIS 35 8.924 1.140 -4.433 242 H THR 36 H THR 36 9.274 8.451 -5.444 243 HA THR 36 HA THR 36 11.754 9.752 -6.166 244 HB THR 36 HB THR 36 11.157 9.052 -8.365 245 HG1 THR 36 HG1 THR 36 11.558 11.443 -7.858 246 HG21 THR 36 3HG2 THR 36 8.461 9.400 -7.389 247 HG22 THR 36 1HG2 THR 36 9.037 8.493 -8.787 248 HG23 THR 36 2HG2 THR 36 8.682 10.214 -8.938 249 H GLY 37 H GLY 37 11.760 11.530 -4.964 250 HA2 GLY 37 1HA GLY 37 10.754 13.786 -4.787 251 HA3 GLY 37 2HA GLY 37 9.206 12.975 -4.608 252 H GLU 38 H GLU 38 12.307 12.173 -3.093 253 HA GLU 38 HA GLU 38 11.751 13.347 -0.591 254 HB2 GLU 38 1HB GLU 38 11.059 11.504 0.732 255 HB3 GLU 38 2HB GLU 38 9.994 11.527 -0.666 256 HG2 GLU 38 1HG GLU 38 11.207 9.723 -1.688 257 HG3 GLU 38 2HG GLU 38 12.413 9.758 -0.402 258 H LYS 39 H LYS 39 13.233 12.455 1.146 259 HA LYS 39 HA LYS 39 15.866 12.457 0.255 260 HB2 LYS 39 1HB LYS 39 14.572 11.645 2.837 261 HB3 LYS 39 2HB LYS 39 16.301 11.418 2.606 262 HG2 LYS 39 1HG LYS 39 16.086 13.480 3.690 263 HG3 LYS 39 2HG LYS 39 16.392 13.880 1.998 264 HD2 LYS 39 1HD LYS 39 14.239 14.615 1.643 265 HD3 LYS 39 2HD LYS 39 13.573 13.621 2.942 266 HE2 LYS 39 1HE LYS 39 14.323 15.100 4.603 267 HE3 LYS 39 2HE LYS 39 15.433 15.912 3.500 268 HZ1 LYS 39 3HZ LYS 39 13.815 17.225 2.701 269 HZ2 LYS 39 1HZ LYS 39 13.034 16.865 4.158 270 HZ3 LYS 39 2HZ LYS 39 12.634 16.015 2.752 271 HA PRO 40 HA PRO 40 16.604 8.356 -1.164 272 HB2 PRO 40 1HB PRO 40 19.298 8.262 -0.836 273 HB3 PRO 40 2HB PRO 40 18.518 9.192 -2.122 274 HG2 PRO 40 1HG PRO 40 19.585 10.129 0.514 275 HG3 PRO 40 2HG PRO 40 19.740 10.877 -1.086 276 HD2 PRO 40 1HD PRO 40 17.940 11.725 0.750 277 HD3 PRO 40 2HD PRO 40 17.632 11.804 -0.996 278 H SER 41 H SER 41 16.278 6.477 -0.166 279 HA SER 41 HA SER 41 17.468 6.071 2.500 280 HB2 SER 41 1HB SER 41 14.719 5.468 1.474 281 HB3 SER 41 2HB SER 41 15.411 4.450 2.736 282 HG SER 41 HG SER 41 15.388 7.265 2.953 283 H GLY 42 H GLY 42 16.219 4.395 -0.382 284 HA2 GLY 42 1HA GLY 42 18.478 2.789 -0.749 285 HA3 GLY 42 2HA GLY 42 17.336 1.877 0.227 286 HA PRO 43 HA PRO 43 15.246 2.704 -4.076 287 HB2 PRO 43 1HB PRO 43 16.926 3.493 -6.057 288 HB3 PRO 43 2HB PRO 43 16.058 4.634 -5.023 289 HG2 PRO 43 1HG PRO 43 18.892 3.688 -4.838 290 HG3 PRO 43 2HG PRO 43 18.245 5.327 -4.644 291 HD2 PRO 43 1HD PRO 43 18.894 3.759 -2.534 292 HD3 PRO 43 2HD PRO 43 17.570 4.941 -2.474 293 H SER 44 H SER 44 18.656 1.700 -4.237 294 HA SER 44 HA SER 44 18.274 -0.271 -6.231 295 HB2 SER 44 1HB SER 44 20.491 0.525 -5.920 296 HB3 SER 44 2HB SER 44 20.451 0.185 -4.190 297 HG SER 44 HG SER 44 20.112 -1.908 -6.033 298 H SER 45 H SER 45 17.542 -2.294 -6.118 299 HA SER 45 HA SER 45 17.003 -3.413 -3.448 300 HB2 SER 45 1HB SER 45 15.276 -4.805 -4.629 301 HB3 SER 45 2HB SER 45 14.954 -3.071 -4.667 302 HG SER 45 HG SER 45 14.911 -4.534 -6.712 303 H GLY 46 H GLY 46 17.771 -4.469 -6.771 304 HA2 GLY 46 1HA GLY 46 18.866 -6.963 -5.755 305 HA3 GLY 46 2HA GLY 46 18.696 -6.508 -7.444 Start of MODEL 14 1 H1 GLY 1 H GLY 1 8.326 -22.682 2.233 2 HA2 GLY 1 1HA GLY 1 7.359 -21.696 -0.150 3 HA3 GLY 1 2HA GLY 1 7.703 -23.390 -0.463 4 H SER 2 H SER 2 5.753 -21.151 1.398 5 HA SER 2 HA SER 2 3.559 -22.987 1.438 6 HB2 SER 2 1HB SER 2 4.769 -23.920 3.324 7 HB3 SER 2 2HB SER 2 4.939 -22.321 4.049 8 HG SER 2 HG SER 2 2.773 -24.032 4.014 9 H SER 3 H SER 3 1.962 -21.666 0.901 10 HA SER 3 HA SER 3 1.099 -19.549 2.547 11 HB2 SER 3 1HB SER 3 3.182 -18.598 1.277 12 HB3 SER 3 2HB SER 3 2.069 -18.485 -0.086 13 HG SER 3 HG SER 3 2.061 -16.561 1.110 14 H GLY 4 H GLY 4 -0.596 -18.150 1.275 15 HA2 GLY 4 1HA GLY 4 -1.881 -19.694 -0.852 16 HA3 GLY 4 2HA GLY 4 -2.787 -19.462 0.636 17 H SER 5 H SER 5 -4.280 -18.464 -1.007 18 HA SER 5 HA SER 5 -3.616 -15.610 -1.310 19 HB2 SER 5 1HB SER 5 -5.255 -17.291 -3.223 20 HB3 SER 5 2HB SER 5 -4.906 -15.571 -3.393 21 HG SER 5 HG SER 5 -3.076 -16.094 -4.259 22 H SER 6 H SER 6 -4.728 -14.742 0.352 23 HA SER 6 HA SER 6 -7.613 -15.332 0.494 24 HB2 SER 6 1HB SER 6 -7.452 -14.716 2.921 25 HB3 SER 6 2HB SER 6 -6.558 -16.175 2.494 26 HG SER 6 HG SER 6 -5.460 -13.573 2.793 27 H GLY 7 H GLY 7 -8.078 -13.638 -0.971 28 HA2 GLY 7 1HA GLY 7 -8.553 -11.127 0.265 29 HA3 GLY 7 2HA GLY 7 -7.181 -11.013 -0.828 30 H SER 8 H SER 8 -10.602 -11.889 -0.646 31 HA SER 8 HA SER 8 -11.083 -12.208 -3.378 32 HB2 SER 8 1HB SER 8 -13.437 -11.842 -2.846 33 HB3 SER 8 2HB SER 8 -12.688 -12.838 -1.599 34 HG SER 8 HG SER 8 -12.589 -11.041 -0.264 35 H GLY 9 H GLY 9 -10.986 -10.824 -5.013 36 HA2 GLY 9 1HA GLY 9 -11.153 -8.871 -6.222 37 HA3 GLY 9 2HA GLY 9 -12.008 -8.166 -4.857 38 H GLU 10 H GLU 10 -9.590 -7.475 -6.737 39 HA GLU 10 HA GLU 10 -7.768 -6.622 -4.587 40 HB2 GLU 10 1HB GLU 10 -6.016 -6.497 -6.251 41 HB3 GLU 10 2HB GLU 10 -6.768 -8.084 -6.317 42 HG2 GLU 10 1HG GLU 10 -7.781 -7.671 -8.346 43 HG3 GLU 10 2HG GLU 10 -7.707 -5.921 -8.144 44 H LYS 11 H LYS 11 -6.481 -4.564 -5.381 45 HA LYS 11 HA LYS 11 -8.517 -2.530 -5.865 46 HB2 LYS 11 1HB LYS 11 -5.734 -2.497 -4.748 47 HB3 LYS 11 2HB LYS 11 -6.465 -1.007 -5.329 48 HG2 LYS 11 1HG LYS 11 -7.114 -0.867 -3.172 49 HG3 LYS 11 2HG LYS 11 -8.452 -1.852 -3.767 50 HD2 LYS 11 1HD LYS 11 -6.018 -3.280 -2.858 51 HD3 LYS 11 2HD LYS 11 -7.015 -2.517 -1.617 52 HE2 LYS 11 1HE LYS 11 -8.822 -3.876 -2.045 53 HE3 LYS 11 2HE LYS 11 -8.328 -4.190 -3.707 54 HZ1 LYS 11 3HZ LYS 11 -6.605 -5.177 -1.560 55 HZ2 LYS 11 1HZ LYS 11 -6.929 -5.847 -3.079 56 HZ3 LYS 11 2HZ LYS 11 -8.063 -5.990 -1.833 57 HA PRO 12 HA PRO 12 -7.325 -1.837 -10.045 58 HB2 PRO 12 1HB PRO 12 -8.184 0.724 -10.320 59 HB3 PRO 12 2HB PRO 12 -9.285 -0.656 -10.251 60 HG2 PRO 12 1HG PRO 12 -8.513 1.260 -8.085 61 HG3 PRO 12 2HG PRO 12 -10.114 0.611 -8.486 62 HD2 PRO 12 1HD PRO 12 -8.618 -0.359 -6.448 63 HD3 PRO 12 2HD PRO 12 -9.720 -1.380 -7.394 64 H TYR 13 H TYR 13 -6.476 0.657 -7.664 65 HA TYR 13 HA TYR 13 -4.293 1.612 -9.324 66 HB2 TYR 13 1HB TYR 13 -5.124 2.455 -6.539 67 HB3 TYR 13 2HB TYR 13 -3.957 3.281 -7.566 68 HD1 TYR 13 HD1 TYR 13 -4.702 4.545 -9.529 69 HD2 TYR 13 HD2 TYR 13 -7.494 2.677 -6.919 70 HE1 TYR 13 HE1 TYR 13 -6.509 5.900 -10.502 71 HE2 TYR 13 HE2 TYR 13 -9.309 4.025 -7.885 72 HH TYR 13 HH TYR 13 -8.664 6.425 -10.424 73 H VAL 14 H VAL 14 -2.764 0.015 -9.406 74 HA VAL 14 HA VAL 14 -1.510 -0.711 -6.838 75 HB VAL 14 HB VAL 14 -2.533 -2.694 -7.721 76 HG11 VAL 14 1HG1 VAL 14 -2.230 -3.519 -9.925 77 HG12 VAL 14 2HG1 VAL 14 -2.659 -1.814 -10.079 78 HG13 VAL 14 3HG1 VAL 14 -0.981 -2.324 -10.273 79 HG21 VAL 14 3HG2 VAL 14 -0.749 -3.854 -7.084 80 HG22 VAL 14 1HG2 VAL 14 0.027 -3.554 -8.639 81 HG23 VAL 14 2HG2 VAL 14 0.249 -2.418 -7.308 82 H CYS 15 H CYS 15 0.513 -0.036 -6.617 83 HA CYS 15 HA CYS 15 1.890 1.421 -8.564 84 HB2 CYS 15 1HB CYS 15 2.278 1.515 -6.084 85 HB3 CYS 15 2HB CYS 15 3.131 -0.019 -6.214 86 H ASP 16 H ASP 16 2.735 0.712 -10.398 87 HA ASP 16 HA ASP 16 3.393 -2.069 -10.778 88 HB2 ASP 16 1HB ASP 16 2.347 -0.887 -12.609 89 HB3 ASP 16 2HB ASP 16 3.621 0.329 -12.605 90 H TYR 17 H TYR 17 4.986 0.296 -9.254 91 HA TYR 17 HA TYR 17 7.622 -0.161 -10.383 92 HB2 TYR 17 1HB TYR 17 6.771 2.078 -9.468 93 HB3 TYR 17 2HB TYR 17 7.007 1.382 -7.868 94 HD1 TYR 17 HD2 TYR 17 9.467 0.059 -7.835 95 HD2 TYR 17 HD1 TYR 17 8.444 3.540 -10.056 96 HE1 TYR 17 HE2 TYR 17 11.839 0.709 -7.898 97 HE2 TYR 17 HE1 TYR 17 10.812 4.199 -10.127 98 HH TYR 17 HH TYR 17 13.249 2.495 -8.291 99 H CYS 18 H CYS 18 6.027 -0.629 -7.231 100 HA CYS 18 HA CYS 18 8.098 -2.611 -6.564 101 HB2 CYS 18 1HB CYS 18 7.381 -2.264 -4.203 102 HB3 CYS 18 2HB CYS 18 8.021 -0.808 -4.959 103 H GLY 19 H GLY 19 4.603 -1.994 -6.287 104 HA2 GLY 19 1HA GLY 19 3.208 -3.881 -7.170 105 HA3 GLY 19 2HA GLY 19 4.208 -4.920 -6.166 106 H LYS 20 H LYS 20 2.812 -1.757 -5.391 107 HA LYS 20 HA LYS 20 1.489 -3.006 -3.085 108 HB2 LYS 20 1HB LYS 20 2.639 -0.314 -3.616 109 HB3 LYS 20 2HB LYS 20 1.243 -0.399 -2.548 110 HG2 LYS 20 1HG LYS 20 2.416 -1.912 -1.074 111 HG3 LYS 20 2HG LYS 20 3.798 -1.950 -2.173 112 HD2 LYS 20 1HD LYS 20 4.150 0.443 -1.816 113 HD3 LYS 20 2HD LYS 20 2.758 0.491 -0.732 114 HE2 LYS 20 1HE LYS 20 3.923 -1.189 0.705 115 HE3 LYS 20 2HE LYS 20 5.341 -1.010 -0.327 116 HZ1 LYS 20 3HZ LYS 20 4.890 1.523 0.258 117 HZ2 LYS 20 1HZ LYS 20 5.853 0.526 1.227 118 HZ3 LYS 20 2HZ LYS 20 4.244 0.821 1.654 119 H ALA 21 H ALA 21 -0.682 -2.790 -2.720 120 HA ALA 21 HA ALA 21 -2.266 -1.874 -5.003 121 HB1 ALA 21 3HB ALA 21 -2.664 -3.843 -2.834 122 HB2 ALA 21 1HB ALA 21 -4.099 -2.991 -3.406 123 HB3 ALA 21 2HB ALA 21 -3.115 -3.920 -4.537 124 H PHE 22 H PHE 22 -4.084 -0.506 -4.739 125 HA PHE 22 HA PHE 22 -4.486 0.842 -2.210 126 HB2 PHE 22 1HB PHE 22 -3.600 2.424 -4.632 127 HB3 PHE 22 2HB PHE 22 -4.040 3.081 -3.059 128 HD1 PHE 22 HD2 PHE 22 -2.594 2.579 -1.081 129 HD2 PHE 22 HD1 PHE 22 -1.428 1.642 -5.066 130 HE1 PHE 22 HE2 PHE 22 -0.253 2.392 -0.349 131 HE2 PHE 22 HE1 PHE 22 0.915 1.452 -4.340 132 HZ PHE 22 HZ PHE 22 1.506 1.829 -1.979 133 H GLY 23 H GLY 23 -6.571 1.366 -1.970 134 HA2 GLY 23 1HA GLY 23 -8.358 0.958 -4.230 135 HA3 GLY 23 2HA GLY 23 -8.830 1.159 -2.550 136 H LEU 24 H LEU 24 -6.662 3.341 -4.230 137 HA LEU 24 HA LEU 24 -8.644 5.244 -4.962 138 HB2 LEU 24 1HB LEU 24 -8.760 5.538 -2.546 139 HB3 LEU 24 2HB LEU 24 -7.021 5.813 -2.486 140 HG LEU 24 HG LEU 24 -7.448 7.843 -3.962 141 HD11 LEU 24 1HD1 LEU 24 -9.635 8.756 -4.051 142 HD12 LEU 24 2HD1 LEU 24 -10.269 7.518 -2.967 143 HD13 LEU 24 3HD1 LEU 24 -9.757 7.083 -4.597 144 HD21 LEU 24 3HD2 LEU 24 -7.172 7.637 -1.342 145 HD22 LEU 24 1HD2 LEU 24 -8.838 8.215 -1.361 146 HD23 LEU 24 2HD2 LEU 24 -7.563 9.175 -2.112 147 H SER 25 H SER 25 -7.829 6.729 -6.355 148 HA SER 25 HA SER 25 -5.340 6.331 -7.531 149 HB2 SER 25 1HB SER 25 -5.739 8.415 -8.735 150 HB3 SER 25 2HB SER 25 -7.239 7.494 -8.625 151 HG SER 25 HG SER 25 -6.805 9.970 -7.832 152 H ALA 26 H ALA 26 -6.335 8.980 -5.361 153 HA ALA 26 HA ALA 26 -3.932 10.314 -5.159 154 HB1 ALA 26 3HB ALA 26 -5.426 10.071 -2.633 155 HB2 ALA 26 1HB ALA 26 -4.915 11.507 -3.520 156 HB3 ALA 26 2HB ALA 26 -6.357 10.626 -4.025 157 H GLU 27 H GLU 27 -5.056 7.543 -3.244 158 HA GLU 27 HA GLU 27 -2.979 7.355 -1.430 159 HB2 GLU 27 1HB GLU 27 -4.756 5.302 -2.706 160 HB3 GLU 27 2HB GLU 27 -3.473 4.803 -1.613 161 HG2 GLU 27 1HG GLU 27 -5.387 6.915 -0.748 162 HG3 GLU 27 2HG GLU 27 -5.887 5.224 -0.727 163 H LEU 28 H LEU 28 -3.171 6.014 -4.708 164 HA LEU 28 HA LEU 28 -0.635 4.742 -4.624 165 HB2 LEU 28 1HB LEU 28 -2.239 3.974 -6.200 166 HB3 LEU 28 2HB LEU 28 -2.424 5.585 -6.890 167 HG LEU 28 HG LEU 28 -0.062 5.404 -7.713 168 HD11 LEU 28 1HD1 LEU 28 0.945 3.781 -6.383 169 HD12 LEU 28 2HD1 LEU 28 0.700 2.961 -7.925 170 HD13 LEU 28 3HD1 LEU 28 -0.395 2.651 -6.579 171 HD21 LEU 28 3HD2 LEU 28 -2.287 3.640 -8.635 172 HD22 LEU 28 1HD2 LEU 28 -0.720 3.565 -9.440 173 HD23 LEU 28 2HD2 LEU 28 -1.612 5.086 -9.387 174 H VAL 29 H VAL 29 -1.689 7.664 -6.384 175 HA VAL 29 HA VAL 29 0.726 8.529 -7.338 176 HB VAL 29 HB VAL 29 -1.513 10.240 -6.250 177 HG11 VAL 29 1HG1 VAL 29 -0.599 12.069 -7.492 178 HG12 VAL 29 2HG1 VAL 29 0.676 11.424 -6.456 179 HG13 VAL 29 3HG1 VAL 29 0.659 11.042 -8.178 180 HG21 VAL 29 3HG2 VAL 29 -0.917 9.526 -9.113 181 HG22 VAL 29 1HG2 VAL 29 -2.036 8.611 -8.102 182 HG23 VAL 29 2HG2 VAL 29 -2.360 10.306 -8.465 183 H ARG 30 H ARG 30 -0.665 9.236 -4.143 184 HA ARG 30 HA ARG 30 1.416 10.867 -3.211 185 HB2 ARG 30 1HB ARG 30 -0.505 9.093 -1.696 186 HB3 ARG 30 2HB ARG 30 0.560 10.269 -0.937 187 HG2 ARG 30 1HG ARG 30 -0.590 12.081 -1.859 188 HG3 ARG 30 2HG ARG 30 -1.396 11.070 -3.060 189 HD2 ARG 30 1HD ARG 30 -3.016 11.600 -1.410 190 HD3 ARG 30 2HD ARG 30 -2.559 9.916 -1.155 191 HE ARG 30 HE ARG 30 -0.930 11.462 0.476 192 HH11 ARG 30 1HH1 ARG 30 -4.317 10.738 0.130 193 HH12 ARG 30 2HH1 ARG 30 -4.670 10.957 1.812 194 HH21 ARG 30 1HH2 ARG 30 -1.381 11.753 2.693 195 HH22 ARG 30 2HH2 ARG 30 -2.999 11.535 3.269 196 H HIS 31 H HIS 31 1.060 7.390 -3.339 197 HA HIS 31 HA HIS 31 3.232 6.790 -1.591 198 HB2 HIS 31 1HB HIS 31 1.759 5.011 -1.784 199 HB3 HIS 31 2HB HIS 31 1.562 5.227 -3.521 200 HD1 HIS 31 HD1 HIS 31 3.941 3.770 -0.993 201 HD2 HIS 31 HD2 HIS 31 3.301 3.774 -5.098 202 HE1 HIS 31 HE1 HIS 31 5.482 2.010 -1.916 203 H GLN 32 H GLN 32 2.884 6.710 -5.136 204 HA GLN 32 HA GLN 32 5.326 5.883 -5.945 205 HB2 GLN 32 1HB GLN 32 3.727 8.188 -7.065 206 HB3 GLN 32 2HB GLN 32 5.097 7.452 -7.887 207 HG2 GLN 32 1HG GLN 32 3.746 5.249 -7.574 208 HG3 GLN 32 2HG GLN 32 2.379 6.344 -7.369 209 HE21 GLN 32 1HE2 GLN 32 3.354 4.390 -9.517 210 HE22 GLN 32 2HE2 GLN 32 3.191 5.291 -10.982 211 H ARG 33 H ARG 33 4.626 8.809 -4.248 212 HA ARG 33 HA ARG 33 6.717 10.469 -4.890 213 HB2 ARG 33 1HB ARG 33 5.354 9.946 -2.256 214 HB3 ARG 33 2HB ARG 33 6.605 11.170 -2.424 215 HG2 ARG 33 1HG ARG 33 5.098 11.994 -4.404 216 HG3 ARG 33 2HG ARG 33 3.844 11.115 -3.527 217 HD2 ARG 33 1HD ARG 33 4.048 12.476 -1.638 218 HD3 ARG 33 2HD ARG 33 5.629 13.079 -2.133 219 HE ARG 33 HE ARG 33 4.592 14.641 -3.472 220 HH11 ARG 33 1HH1 ARG 33 2.259 12.335 -2.308 221 HH12 ARG 33 2HH1 ARG 33 0.890 13.254 -2.841 222 HH21 ARG 33 1HH2 ARG 33 2.799 15.860 -4.179 223 HH22 ARG 33 2HH2 ARG 33 1.199 15.258 -3.906 224 H ILE 34 H ILE 34 6.739 7.719 -2.662 225 HA ILE 34 HA ILE 34 9.338 8.045 -1.669 226 HB ILE 34 HB ILE 34 9.236 5.778 -0.930 227 HG12 ILE 34 1HG1 ILE 34 6.830 5.331 -2.698 228 HG13 ILE 34 2HG1 ILE 34 8.465 4.902 -3.188 229 HG21 ILE 34 1HG2 ILE 34 7.000 5.700 0.134 230 HG22 ILE 34 2HG2 ILE 34 7.785 7.272 0.276 231 HG23 ILE 34 3HG2 ILE 34 6.496 7.034 -0.904 232 HD11 ILE 34 3HD1 ILE 34 7.712 2.911 -2.366 233 HD12 ILE 34 1HD1 ILE 34 8.470 3.592 -0.927 234 HD13 ILE 34 2HD1 ILE 34 6.719 3.672 -1.123 235 H HIS 35 H HIS 35 8.168 6.758 -4.680 236 HA HIS 35 HA HIS 35 10.691 5.525 -5.375 237 HB2 HIS 35 1HB HIS 35 8.108 5.934 -6.882 238 HB3 HIS 35 2HB HIS 35 9.536 5.215 -7.621 239 HD1 HIS 35 HD1 HIS 35 10.488 3.237 -5.626 240 HD2 HIS 35 HD2 HIS 35 6.443 3.892 -6.312 241 HE1 HIS 35 HE1 HIS 35 9.327 1.148 -4.845 242 H THR 36 H THR 36 9.436 8.637 -5.419 243 HA THR 36 HA THR 36 11.421 9.468 -7.434 244 HB THR 36 HB THR 36 9.962 11.400 -7.963 245 HG1 THR 36 HG1 THR 36 8.407 10.201 -5.974 246 HG21 THR 36 3HG2 THR 36 8.186 9.067 -8.403 247 HG22 THR 36 1HG2 THR 36 9.838 8.940 -9.006 248 HG23 THR 36 2HG2 THR 36 8.798 10.256 -9.552 249 H GLY 37 H GLY 37 11.781 11.988 -7.156 250 HA2 GLY 37 1HA GLY 37 12.059 13.801 -5.622 251 HA3 GLY 37 2HA GLY 37 11.941 12.653 -4.297 252 H GLU 38 H GLU 38 13.773 12.034 -3.353 253 HA GLU 38 HA GLU 38 16.204 13.135 -3.670 254 HB2 GLU 38 1HB GLU 38 17.192 11.130 -2.633 255 HB3 GLU 38 2HB GLU 38 15.703 11.619 -1.838 256 HG2 GLU 38 1HG GLU 38 14.558 9.889 -3.335 257 HG3 GLU 38 2HG GLU 38 16.183 9.276 -3.639 258 H LYS 39 H LYS 39 17.411 13.405 -5.419 259 HA LYS 39 HA LYS 39 17.634 11.182 -7.339 260 HB2 LYS 39 1HB LYS 39 16.616 13.164 -8.322 261 HB3 LYS 39 2HB LYS 39 17.965 14.155 -7.781 262 HG2 LYS 39 1HG LYS 39 18.596 13.832 -9.934 263 HG3 LYS 39 2HG LYS 39 19.343 12.405 -9.214 264 HD2 LYS 39 1HD LYS 39 16.536 12.165 -10.149 265 HD3 LYS 39 2HD LYS 39 17.801 12.264 -11.376 266 HE2 LYS 39 1HE LYS 39 18.755 10.270 -10.744 267 HE3 LYS 39 2HE LYS 39 18.151 10.382 -9.091 268 HZ1 LYS 39 3HZ LYS 39 17.003 9.066 -11.313 269 HZ2 LYS 39 1HZ LYS 39 15.927 10.235 -10.731 270 HZ3 LYS 39 2HZ LYS 39 16.517 9.037 -9.693 271 HA PRO 40 HA PRO 40 21.787 11.748 -5.295 272 HB2 PRO 40 1HB PRO 40 22.174 9.109 -4.787 273 HB3 PRO 40 2HB PRO 40 21.322 10.186 -3.675 274 HG2 PRO 40 1HG PRO 40 20.205 8.256 -5.671 275 HG3 PRO 40 2HG PRO 40 19.686 8.567 -4.004 276 HD2 PRO 40 1HD PRO 40 18.399 9.605 -6.149 277 HD3 PRO 40 2HD PRO 40 18.500 10.454 -4.592 278 H SER 41 H SER 41 22.730 12.299 -7.269 279 HA SER 41 HA SER 41 22.928 10.760 -9.554 280 HB2 SER 41 1HB SER 41 24.866 12.773 -8.399 281 HB3 SER 41 2HB SER 41 25.039 12.077 -10.010 282 HG SER 41 HG SER 41 23.300 13.999 -9.096 283 H GLY 42 H GLY 42 24.800 9.607 -10.445 284 HA2 GLY 42 1HA GLY 42 26.348 7.915 -10.372 285 HA3 GLY 42 2HA GLY 42 26.920 8.641 -8.877 286 HA PRO 43 HA PRO 43 24.855 4.442 -8.157 287 HB2 PRO 43 1HB PRO 43 27.090 3.077 -7.440 288 HB3 PRO 43 2HB PRO 43 26.517 3.174 -9.110 289 HG2 PRO 43 1HG PRO 43 28.675 4.744 -7.753 290 HG3 PRO 43 2HG PRO 43 28.669 4.016 -9.370 291 HD2 PRO 43 1HD PRO 43 28.212 6.653 -8.958 292 HD3 PRO 43 2HD PRO 43 27.453 5.748 -10.283 293 H SER 44 H SER 44 25.079 3.140 -6.067 294 HA SER 44 HA SER 44 26.243 4.518 -3.817 295 HB2 SER 44 1HB SER 44 23.305 4.594 -4.368 296 HB3 SER 44 2HB SER 44 23.846 4.446 -2.696 297 HG SER 44 HG SER 44 23.881 6.568 -2.929 298 H SER 45 H SER 45 26.593 3.178 -2.105 299 HA SER 45 HA SER 45 26.832 0.499 -2.373 300 HB2 SER 45 1HB SER 45 26.264 2.143 0.086 301 HB3 SER 45 2HB SER 45 26.518 0.400 0.187 302 HG SER 45 HG SER 45 28.382 1.876 -1.261 303 H GLY 46 H GLY 46 25.498 -1.147 -2.702 304 HA2 GLY 46 1HA GLY 46 23.620 -2.472 -1.929 305 HA3 GLY 46 2HA GLY 46 22.758 -0.971 -1.621 Start of MODEL 15 1 H1 GLY 1 H GLY 1 7.068 -17.851 14.758 2 HA2 GLY 1 1HA GLY 1 6.241 -18.861 12.853 3 HA3 GLY 1 2HA GLY 1 4.836 -19.364 13.782 4 H SER 2 H SER 2 3.499 -17.267 14.490 5 HA SER 2 HA SER 2 1.842 -15.943 13.586 6 HB2 SER 2 1HB SER 2 2.679 -13.769 12.970 7 HB3 SER 2 2HB SER 2 3.724 -14.411 14.237 8 HG SER 2 HG SER 2 4.239 -14.354 11.447 9 H SER 3 H SER 3 2.239 -18.118 11.916 10 HA SER 3 HA SER 3 2.241 -16.989 9.206 11 HB2 SER 3 1HB SER 3 3.775 -18.882 9.613 12 HB3 SER 3 2HB SER 3 2.402 -19.884 10.082 13 HG SER 3 HG SER 3 2.474 -20.356 8.014 14 H GLY 4 H GLY 4 0.583 -17.574 7.712 15 HA2 GLY 4 1HA GLY 4 -1.523 -18.747 7.301 16 HA3 GLY 4 2HA GLY 4 -1.915 -18.489 8.995 17 H SER 5 H SER 5 -0.664 -16.260 6.523 18 HA SER 5 HA SER 5 -2.554 -14.245 7.335 19 HB2 SER 5 1HB SER 5 -0.369 -14.348 5.261 20 HB3 SER 5 2HB SER 5 -1.471 -12.976 5.375 21 HG SER 5 HG SER 5 0.701 -13.310 6.743 22 H SER 6 H SER 6 -4.353 -13.561 6.284 23 HA SER 6 HA SER 6 -5.587 -15.356 4.442 24 HB2 SER 6 1HB SER 6 -7.445 -13.714 4.446 25 HB3 SER 6 2HB SER 6 -6.929 -14.140 6.078 26 HG SER 6 HG SER 6 -5.708 -12.194 6.099 27 H GLY 7 H GLY 7 -5.872 -15.199 2.271 28 HA2 GLY 7 1HA GLY 7 -4.147 -13.338 0.865 29 HA3 GLY 7 2HA GLY 7 -5.049 -14.668 0.154 30 H SER 8 H SER 8 -5.842 -11.673 1.928 31 HA SER 8 HA SER 8 -7.810 -11.083 -0.186 32 HB2 SER 8 1HB SER 8 -7.968 -10.524 2.782 33 HB3 SER 8 2HB SER 8 -9.091 -9.857 1.597 34 HG SER 8 HG SER 8 -9.524 -12.004 2.776 35 H GLY 9 H GLY 9 -8.404 -8.657 -0.161 36 HA2 GLY 9 1HA GLY 9 -7.613 -6.405 0.272 37 HA3 GLY 9 2HA GLY 9 -5.976 -7.045 0.301 38 H GLU 10 H GLU 10 -8.759 -7.012 -1.935 39 HA GLU 10 HA GLU 10 -6.924 -6.811 -4.187 40 HB2 GLU 10 1HB GLU 10 -9.809 -7.460 -3.847 41 HB3 GLU 10 2HB GLU 10 -9.307 -6.765 -5.382 42 HG2 GLU 10 1HG GLU 10 -9.319 -9.172 -5.516 43 HG3 GLU 10 2HG GLU 10 -7.671 -8.563 -5.657 44 H LYS 11 H LYS 11 -6.567 -5.015 -5.349 45 HA LYS 11 HA LYS 11 -8.349 -2.717 -5.046 46 HB2 LYS 11 1HB LYS 11 -5.387 -2.694 -4.469 47 HB3 LYS 11 2HB LYS 11 -6.312 -1.233 -4.789 48 HG2 LYS 11 1HG LYS 11 -6.392 -1.238 -2.521 49 HG3 LYS 11 2HG LYS 11 -7.833 -2.201 -2.857 50 HD2 LYS 11 1HD LYS 11 -6.219 -4.221 -2.739 51 HD3 LYS 11 2HD LYS 11 -5.134 -3.100 -1.912 52 HE2 LYS 11 1HE LYS 11 -7.977 -3.640 -1.067 53 HE3 LYS 11 2HE LYS 11 -6.573 -4.467 -0.394 54 HZ1 LYS 11 3HZ LYS 11 -6.464 -1.564 -0.391 55 HZ2 LYS 11 1HZ LYS 11 -5.971 -2.669 0.791 56 HZ3 LYS 11 2HZ LYS 11 -7.605 -2.256 0.648 57 HA PRO 12 HA PRO 12 -7.694 -2.383 -9.386 58 HB2 PRO 12 1HB PRO 12 -8.431 0.206 -9.736 59 HB3 PRO 12 2HB PRO 12 -9.592 -1.089 -9.422 60 HG2 PRO 12 1HG PRO 12 -8.423 0.909 -7.523 61 HG3 PRO 12 2HG PRO 12 -10.098 0.345 -7.663 62 HD2 PRO 12 1HD PRO 12 -8.401 -0.587 -5.771 63 HD3 PRO 12 2HD PRO 12 -9.677 -1.592 -6.486 64 H TYR 13 H TYR 13 -6.574 0.474 -7.558 65 HA TYR 13 HA TYR 13 -4.555 1.110 -9.478 66 HB2 TYR 13 1HB TYR 13 -4.751 2.100 -6.630 67 HB3 TYR 13 2HB TYR 13 -3.914 2.872 -7.972 68 HD1 TYR 13 HD1 TYR 13 -5.167 4.050 -9.708 69 HD2 TYR 13 HD2 TYR 13 -7.151 2.269 -6.393 70 HE1 TYR 13 HE1 TYR 13 -7.191 5.345 -10.232 71 HE2 TYR 13 HE2 TYR 13 -9.181 3.558 -6.908 72 HH TYR 13 HH TYR 13 -9.815 4.945 -9.721 73 H VAL 14 H VAL 14 -2.767 -0.037 -9.746 74 HA VAL 14 HA VAL 14 -1.417 -1.117 -7.359 75 HB VAL 14 HB VAL 14 -1.637 -2.427 -10.072 76 HG11 VAL 14 1HG1 VAL 14 0.088 -3.759 -9.583 77 HG12 VAL 14 2HG1 VAL 14 0.509 -2.563 -8.355 78 HG13 VAL 14 3HG1 VAL 14 -0.446 -3.981 -7.917 79 HG21 VAL 14 3HG2 VAL 14 -3.205 -2.610 -7.673 80 HG22 VAL 14 1HG2 VAL 14 -3.453 -3.394 -9.233 81 HG23 VAL 14 2HG2 VAL 14 -2.434 -4.159 -8.014 82 H CYS 15 H CYS 15 0.335 0.104 -7.070 83 HA CYS 15 HA CYS 15 1.615 1.751 -8.834 84 HB2 CYS 15 1HB CYS 15 2.144 1.806 -6.481 85 HB3 CYS 15 2HB CYS 15 2.802 0.174 -6.545 86 H ASP 16 H ASP 16 3.019 1.564 -10.479 87 HA ASP 16 HA ASP 16 3.731 -1.141 -11.335 88 HB2 ASP 16 1HB ASP 16 3.675 1.519 -12.755 89 HB3 ASP 16 2HB ASP 16 4.415 0.088 -13.468 90 H TYR 17 H TYR 17 5.118 0.118 -9.123 91 HA TYR 17 HA TYR 17 7.823 0.243 -10.284 92 HB2 TYR 17 1HB TYR 17 7.014 2.447 -9.408 93 HB3 TYR 17 2HB TYR 17 6.900 1.717 -7.810 94 HD1 TYR 17 HD2 TYR 17 9.176 0.419 -7.124 95 HD2 TYR 17 HD1 TYR 17 8.901 3.694 -9.826 96 HE1 TYR 17 HE2 TYR 17 11.540 0.954 -6.706 97 HE2 TYR 17 HE1 TYR 17 11.265 4.238 -9.417 98 HH TYR 17 HH TYR 17 13.418 2.454 -8.432 99 H CYS 18 H CYS 18 6.159 -0.244 -7.164 100 HA CYS 18 HA CYS 18 8.148 -2.310 -6.514 101 HB2 CYS 18 1HB CYS 18 7.427 -1.999 -4.168 102 HB3 CYS 18 2HB CYS 18 8.035 -0.509 -4.883 103 H GLY 19 H GLY 19 4.659 -1.630 -6.320 104 HA2 GLY 19 1HA GLY 19 3.273 -3.491 -7.293 105 HA3 GLY 19 2HA GLY 19 4.203 -4.548 -6.242 106 H LYS 20 H LYS 20 3.285 -1.401 -5.121 107 HA LYS 20 HA LYS 20 1.684 -2.615 -3.029 108 HB2 LYS 20 1HB LYS 20 3.410 -0.576 -2.936 109 HB3 LYS 20 2HB LYS 20 1.944 0.340 -3.262 110 HG2 LYS 20 1HG LYS 20 2.158 -1.641 -1.013 111 HG3 LYS 20 2HG LYS 20 2.577 0.065 -0.838 112 HD2 LYS 20 1HD LYS 20 0.408 0.754 -0.982 113 HD3 LYS 20 2HD LYS 20 -0.060 -0.583 -2.036 114 HE2 LYS 20 1HE LYS 20 -1.139 -1.016 0.000 115 HE3 LYS 20 2HE LYS 20 0.266 -2.082 -0.001 116 HZ1 LYS 20 3HZ LYS 20 -0.329 -0.602 2.066 117 HZ2 LYS 20 1HZ LYS 20 0.551 0.565 1.215 118 HZ3 LYS 20 2HZ LYS 20 1.280 -0.902 1.638 119 H ALA 21 H ALA 21 -0.473 -2.654 -2.949 120 HA ALA 21 HA ALA 21 -1.962 -1.464 -5.152 121 HB1 ALA 21 3HB ALA 21 -2.177 -3.882 -3.955 122 HB2 ALA 21 1HB ALA 21 -3.436 -2.980 -3.111 123 HB3 ALA 21 2HB ALA 21 -3.471 -3.107 -4.870 124 H PHE 22 H PHE 22 -3.873 -0.207 -4.811 125 HA PHE 22 HA PHE 22 -4.229 0.979 -2.171 126 HB2 PHE 22 1HB PHE 22 -3.534 2.554 -4.652 127 HB3 PHE 22 2HB PHE 22 -4.241 3.282 -3.214 128 HD1 PHE 22 HD2 PHE 22 -2.971 3.287 -1.086 129 HD2 PHE 22 HD1 PHE 22 -1.238 1.999 -4.754 130 HE1 PHE 22 HE2 PHE 22 -0.727 3.538 -0.110 131 HE2 PHE 22 HE1 PHE 22 1.009 2.247 -3.783 132 HZ PHE 22 HZ PHE 22 1.267 3.019 -1.459 133 H GLY 23 H GLY 23 -6.296 1.645 -1.758 134 HA2 GLY 23 1HA GLY 23 -8.329 0.710 -3.569 135 HA3 GLY 23 2HA GLY 23 -8.591 1.452 -1.997 136 H LEU 24 H LEU 24 -6.817 3.745 -2.928 137 HA LEU 24 HA LEU 24 -8.869 5.099 -4.552 138 HB2 LEU 24 1HB LEU 24 -7.236 6.007 -2.227 139 HB3 LEU 24 2HB LEU 24 -7.735 7.187 -3.437 140 HG LEU 24 HG LEU 24 -9.258 7.211 -1.556 141 HD11 LEU 24 1HD1 LEU 24 -11.084 5.891 -3.369 142 HD12 LEU 24 2HD1 LEU 24 -9.974 6.962 -4.223 143 HD13 LEU 24 3HD1 LEU 24 -10.975 7.592 -2.914 144 HD21 LEU 24 3HD2 LEU 24 -8.974 4.999 -0.684 145 HD22 LEU 24 1HD2 LEU 24 -9.616 4.281 -2.162 146 HD23 LEU 24 2HD2 LEU 24 -10.675 5.213 -1.103 147 H SER 25 H SER 25 -8.046 6.914 -5.879 148 HA SER 25 HA SER 25 -5.715 6.058 -7.348 149 HB2 SER 25 1HB SER 25 -6.315 7.780 -8.946 150 HB3 SER 25 2HB SER 25 -7.774 6.907 -8.475 151 HG SER 25 HG SER 25 -7.889 8.724 -6.818 152 H ALA 26 H ALA 26 -6.603 8.704 -5.212 153 HA ALA 26 HA ALA 26 -4.305 10.297 -5.647 154 HB1 ALA 26 3HB ALA 26 -5.566 11.689 -4.465 155 HB2 ALA 26 1HB ALA 26 -6.630 10.370 -3.976 156 HB3 ALA 26 2HB ALA 26 -5.196 10.747 -3.021 157 H GLU 27 H GLU 27 -5.061 7.750 -3.310 158 HA GLU 27 HA GLU 27 -2.866 7.971 -1.637 159 HB2 GLU 27 1HB GLU 27 -4.276 5.456 -2.546 160 HB3 GLU 27 2HB GLU 27 -3.186 5.558 -1.170 161 HG2 GLU 27 1HG GLU 27 -5.575 7.340 -1.313 162 HG3 GLU 27 2HG GLU 27 -5.750 5.661 -0.807 163 H LEU 28 H LEU 28 -3.163 6.140 -4.665 164 HA LEU 28 HA LEU 28 -0.632 4.970 -4.670 165 HB2 LEU 28 1HB LEU 28 -2.245 4.203 -6.220 166 HB3 LEU 28 2HB LEU 28 -2.462 5.814 -6.899 167 HG LEU 28 HG LEU 28 -0.149 5.667 -7.816 168 HD11 LEU 28 1HD1 LEU 28 0.137 3.569 -6.073 169 HD12 LEU 28 2HD1 LEU 28 1.226 3.959 -7.404 170 HD13 LEU 28 3HD1 LEU 28 -0.049 2.762 -7.630 171 HD21 LEU 28 3HD2 LEU 28 -2.024 5.212 -9.253 172 HD22 LEU 28 1HD2 LEU 28 -2.131 3.556 -8.656 173 HD23 LEU 28 2HD2 LEU 28 -0.736 4.060 -9.611 174 H VAL 29 H VAL 29 -1.682 7.980 -6.268 175 HA VAL 29 HA VAL 29 0.713 8.782 -7.357 176 HB VAL 29 HB VAL 29 -1.381 10.555 -6.090 177 HG11 VAL 29 1HG1 VAL 29 0.790 11.209 -8.080 178 HG12 VAL 29 2HG1 VAL 29 -0.499 12.304 -7.577 179 HG13 VAL 29 3HG1 VAL 29 0.704 11.759 -6.407 180 HG21 VAL 29 3HG2 VAL 29 -2.554 10.505 -8.060 181 HG22 VAL 29 1HG2 VAL 29 -1.132 10.104 -9.023 182 HG23 VAL 29 2HG2 VAL 29 -1.908 8.864 -8.038 183 H ARG 30 H ARG 30 -0.480 9.404 -4.069 184 HA ARG 30 HA ARG 30 1.808 10.880 -3.253 185 HB2 ARG 30 1HB ARG 30 -0.559 9.680 -1.898 186 HB3 ARG 30 2HB ARG 30 0.830 10.099 -0.904 187 HG2 ARG 30 1HG ARG 30 -0.509 11.989 -0.804 188 HG3 ARG 30 2HG ARG 30 0.691 12.399 -2.031 189 HD2 ARG 30 1HD ARG 30 -1.137 11.339 -3.632 190 HD3 ARG 30 2HD ARG 30 -2.209 11.819 -2.317 191 HE ARG 30 HE ARG 30 -0.457 13.929 -3.109 192 HH11 ARG 30 1HH1 ARG 30 -3.412 12.275 -3.916 193 HH12 ARG 30 2HH1 ARG 30 -4.102 13.635 -4.738 194 HH21 ARG 30 1HH2 ARG 30 -1.355 15.727 -4.189 195 HH22 ARG 30 2HH2 ARG 30 -2.930 15.597 -4.894 196 H HIS 31 H HIS 31 1.112 7.520 -3.531 197 HA HIS 31 HA HIS 31 3.105 6.627 -1.663 198 HB2 HIS 31 1HB HIS 31 1.512 4.992 -1.890 199 HB3 HIS 31 2HB HIS 31 1.243 5.339 -3.596 200 HD1 HIS 31 HD1 HIS 31 3.296 3.258 -1.299 201 HD2 HIS 31 HD2 HIS 31 2.993 4.013 -5.373 202 HE1 HIS 31 HE1 HIS 31 4.640 1.452 -2.419 203 H GLN 32 H GLN 32 2.849 6.610 -5.218 204 HA GLN 32 HA GLN 32 5.242 5.523 -5.919 205 HB2 GLN 32 1HB GLN 32 3.809 7.867 -7.167 206 HB3 GLN 32 2HB GLN 32 5.190 7.074 -7.913 207 HG2 GLN 32 1HG GLN 32 2.883 5.395 -7.093 208 HG3 GLN 32 2HG GLN 32 2.712 6.419 -8.518 209 HE21 GLN 32 1HE2 GLN 32 2.445 4.004 -9.207 210 HE22 GLN 32 2HE2 GLN 32 3.873 3.285 -9.863 211 H ARG 33 H ARG 33 4.727 8.525 -4.314 212 HA ARG 33 HA ARG 33 6.995 9.973 -4.977 213 HB2 ARG 33 1HB ARG 33 5.711 9.799 -2.246 214 HB3 ARG 33 2HB ARG 33 6.735 11.102 -2.834 215 HG2 ARG 33 1HG ARG 33 5.019 11.520 -4.614 216 HG3 ARG 33 2HG ARG 33 3.977 10.369 -3.776 217 HD2 ARG 33 1HD ARG 33 5.196 12.678 -2.310 218 HD3 ARG 33 2HD ARG 33 3.733 12.896 -3.270 219 HE ARG 33 HE ARG 33 2.548 11.691 -1.702 220 HH11 ARG 33 1HH1 ARG 33 5.962 11.453 -1.061 221 HH12 ARG 33 2HH1 ARG 33 5.751 10.732 0.500 222 HH21 ARG 33 1HH2 ARG 33 2.258 10.742 0.352 223 HH22 ARG 33 2HH2 ARG 33 3.644 10.327 1.303 224 H ILE 34 H ILE 34 6.600 7.421 -2.555 225 HA ILE 34 HA ILE 34 9.021 7.533 -1.262 226 HB ILE 34 HB ILE 34 8.770 5.231 -0.698 227 HG12 ILE 34 1HG1 ILE 34 6.824 5.012 -3.005 228 HG13 ILE 34 2HG1 ILE 34 8.465 4.375 -2.996 229 HG21 ILE 34 1HG2 ILE 34 6.005 6.364 -1.095 230 HG22 ILE 34 2HG2 ILE 34 6.491 5.152 0.090 231 HG23 ILE 34 3HG2 ILE 34 7.097 6.804 0.218 232 HD11 ILE 34 3HD1 ILE 34 7.669 3.079 -0.897 233 HD12 ILE 34 1HD1 ILE 34 6.056 3.421 -1.524 234 HD13 ILE 34 2HD1 ILE 34 7.210 2.515 -2.504 235 H HIS 35 H HIS 35 8.362 6.512 -4.514 236 HA HIS 35 HA HIS 35 10.947 5.255 -4.865 237 HB2 HIS 35 1HB HIS 35 8.895 5.956 -6.971 238 HB3 HIS 35 2HB HIS 35 10.237 4.828 -7.136 239 HD1 HIS 35 HD1 HIS 35 9.930 3.072 -4.716 240 HD2 HIS 35 HD2 HIS 35 6.692 4.391 -6.961 241 HE1 HIS 35 HE1 HIS 35 8.082 1.426 -4.263 242 H THR 36 H THR 36 9.475 8.355 -5.376 243 HA THR 36 HA THR 36 12.061 9.452 -6.137 244 HB THR 36 HB THR 36 11.310 9.166 -8.328 245 HG1 THR 36 HG1 THR 36 11.597 11.523 -7.475 246 HG21 THR 36 3HG2 THR 36 8.933 8.580 -7.477 247 HG22 THR 36 1HG2 THR 36 9.113 9.263 -9.092 248 HG23 THR 36 2HG2 THR 36 8.589 10.287 -7.755 249 H GLY 37 H GLY 37 12.419 11.295 -5.077 250 HA2 GLY 37 1HA GLY 37 11.216 13.570 -4.750 251 HA3 GLY 37 2HA GLY 37 10.129 12.596 -3.771 252 H GLU 38 H GLU 38 10.883 11.703 -1.809 253 HA GLU 38 HA GLU 38 12.991 13.293 -0.593 254 HB2 GLU 38 1HB GLU 38 10.811 12.953 0.555 255 HB3 GLU 38 2HB GLU 38 11.170 11.235 0.667 256 HG2 GLU 38 1HG GLU 38 11.699 12.159 2.762 257 HG3 GLU 38 2HG GLU 38 13.237 11.861 1.954 258 H LYS 39 H LYS 39 15.017 12.608 -0.678 259 HA LYS 39 HA LYS 39 16.012 10.248 -1.567 260 HB2 LYS 39 1HB LYS 39 17.064 12.187 0.468 261 HB3 LYS 39 2HB LYS 39 17.969 10.727 0.091 262 HG2 LYS 39 1HG LYS 39 17.086 12.690 -2.006 263 HG3 LYS 39 2HG LYS 39 18.636 12.798 -1.169 264 HD2 LYS 39 1HD LYS 39 19.415 10.807 -2.108 265 HD3 LYS 39 2HD LYS 39 17.791 10.268 -2.541 266 HE2 LYS 39 1HE LYS 39 18.870 12.770 -3.756 267 HE3 LYS 39 2HE LYS 39 19.429 11.212 -4.362 268 HZ1 LYS 39 3HZ LYS 39 16.613 12.147 -4.246 269 HZ2 LYS 39 1HZ LYS 39 17.095 10.601 -4.737 270 HZ3 LYS 39 2HZ LYS 39 17.554 11.956 -5.639 271 HA PRO 40 HA PRO 40 14.871 7.141 1.348 272 HB2 PRO 40 1HB PRO 40 16.678 5.247 0.629 273 HB3 PRO 40 2HB PRO 40 15.255 5.636 -0.345 274 HG2 PRO 40 1HG PRO 40 18.088 6.541 -0.684 275 HG3 PRO 40 2HG PRO 40 16.932 5.998 -1.914 276 HD2 PRO 40 1HD PRO 40 17.459 8.616 -1.466 277 HD3 PRO 40 2HD PRO 40 15.865 8.040 -1.995 278 H SER 41 H SER 41 15.488 8.138 3.299 279 HA SER 41 HA SER 41 18.268 7.879 4.151 280 HB2 SER 41 1HB SER 41 15.877 9.305 5.314 281 HB3 SER 41 2HB SER 41 17.391 9.131 6.201 282 HG SER 41 HG SER 41 18.215 10.015 3.984 283 H GLY 42 H GLY 42 18.793 5.928 4.910 284 HA2 GLY 42 1HA GLY 42 18.855 4.234 6.496 285 HA3 GLY 42 2HA GLY 42 17.394 4.895 7.215 286 HA PRO 43 HA PRO 43 16.650 1.095 4.366 287 HB2 PRO 43 1HB PRO 43 16.832 -0.927 6.168 288 HB3 PRO 43 2HB PRO 43 18.205 -0.376 5.201 289 HG2 PRO 43 1HG PRO 43 17.498 0.283 8.035 290 HG3 PRO 43 2HG PRO 43 19.081 -0.109 7.338 291 HD2 PRO 43 1HD PRO 43 18.310 2.432 7.866 292 HD3 PRO 43 2HD PRO 43 19.386 2.022 6.515 293 H SER 44 H SER 44 14.571 2.141 4.454 294 HA SER 44 HA SER 44 12.809 1.118 6.582 295 HB2 SER 44 1HB SER 44 13.141 3.678 6.187 296 HB3 SER 44 2HB SER 44 12.072 3.427 4.807 297 HG SER 44 HG SER 44 11.519 2.907 7.540 298 H SER 45 H SER 45 10.392 1.209 5.656 299 HA SER 45 HA SER 45 8.849 0.150 4.361 300 HB2 SER 45 1HB SER 45 10.859 1.022 2.301 301 HB3 SER 45 2HB SER 45 9.453 0.065 1.835 302 HG SER 45 HG SER 45 8.873 2.192 1.659 303 H GLY 46 H GLY 46 10.301 -1.572 5.804 304 HA2 GLY 46 1HA GLY 46 10.999 -3.743 3.926 305 HA3 GLY 46 2HA GLY 46 11.685 -3.570 5.534 Start of MODEL 16 1 H1 GLY 1 H GLY 1 6.351 -13.526 13.884 2 HA2 GLY 1 1HA GLY 1 5.636 -15.291 15.535 3 HA3 GLY 1 2HA GLY 1 5.264 -13.943 16.599 4 H SER 2 H SER 2 4.603 -14.716 13.179 5 HA SER 2 HA SER 2 1.986 -13.544 13.345 6 HB2 SER 2 1HB SER 2 3.606 -14.858 11.204 7 HB3 SER 2 2HB SER 2 1.864 -14.712 10.974 8 HG SER 2 HG SER 2 3.559 -12.539 11.646 9 H SER 3 H SER 3 0.131 -14.511 13.845 10 HA SER 3 HA SER 3 0.093 -17.455 13.978 11 HB2 SER 3 1HB SER 3 -0.059 -16.340 16.190 12 HB3 SER 3 2HB SER 3 -1.516 -15.507 15.648 13 HG SER 3 HG SER 3 -2.494 -17.216 16.378 14 H GLY 4 H GLY 4 -1.992 -14.609 13.484 15 HA2 GLY 4 1HA GLY 4 -3.720 -16.304 11.790 16 HA3 GLY 4 2HA GLY 4 -4.299 -14.924 12.711 17 H SER 5 H SER 5 -3.820 -15.861 9.695 18 HA SER 5 HA SER 5 -3.700 -13.186 8.681 19 HB2 SER 5 1HB SER 5 -1.693 -13.629 7.213 20 HB3 SER 5 2HB SER 5 -1.329 -13.438 8.928 21 HG SER 5 HG SER 5 -1.293 -15.752 7.342 22 H SER 6 H SER 6 -4.531 -13.028 6.631 23 HA SER 6 HA SER 6 -4.938 -15.442 5.055 24 HB2 SER 6 1HB SER 6 -7.157 -13.845 6.305 25 HB3 SER 6 2HB SER 6 -7.417 -14.704 4.787 26 HG SER 6 HG SER 6 -7.218 -16.590 5.795 27 H GLY 7 H GLY 7 -5.924 -14.922 2.903 28 HA2 GLY 7 1HA GLY 7 -4.967 -12.273 2.021 29 HA3 GLY 7 2HA GLY 7 -4.968 -13.716 1.018 30 H SER 8 H SER 8 -6.915 -11.159 2.383 31 HA SER 8 HA SER 8 -8.909 -11.626 0.299 32 HB2 SER 8 1HB SER 8 -9.723 -12.774 2.359 33 HB3 SER 8 2HB SER 8 -9.679 -11.223 3.199 34 HG SER 8 HG SER 8 -11.220 -11.813 0.888 35 H GLY 9 H GLY 9 -9.849 -9.783 -0.484 36 HA2 GLY 9 1HA GLY 9 -10.483 -7.507 -0.437 37 HA3 GLY 9 2HA GLY 9 -9.417 -7.263 0.939 38 H GLU 10 H GLU 10 -9.735 -7.141 -2.472 39 HA GLU 10 HA GLU 10 -6.878 -6.497 -2.761 40 HB2 GLU 10 1HB GLU 10 -7.143 -6.948 -5.139 41 HB3 GLU 10 2HB GLU 10 -7.683 -8.328 -4.193 42 HG2 GLU 10 1HG GLU 10 -10.014 -7.571 -4.483 43 HG3 GLU 10 2HG GLU 10 -9.431 -6.266 -5.515 44 H LYS 11 H LYS 11 -6.612 -4.917 -4.767 45 HA LYS 11 HA LYS 11 -8.557 -2.730 -4.542 46 HB2 LYS 11 1HB LYS 11 -5.564 -2.322 -4.457 47 HB3 LYS 11 2HB LYS 11 -6.803 -1.082 -4.314 48 HG2 LYS 11 1HG LYS 11 -6.740 -3.323 -2.348 49 HG3 LYS 11 2HG LYS 11 -5.592 -1.991 -2.195 50 HD2 LYS 11 1HD LYS 11 -7.615 -0.448 -2.357 51 HD3 LYS 11 2HD LYS 11 -8.597 -1.892 -2.098 52 HE2 LYS 11 1HE LYS 11 -8.229 -0.769 0.009 53 HE3 LYS 11 2HE LYS 11 -7.375 -2.311 0.002 54 HZ1 LYS 11 3HZ LYS 11 -5.544 -0.542 -0.960 55 HZ2 LYS 11 1HZ LYS 11 -5.608 -1.136 0.623 56 HZ3 LYS 11 2HZ LYS 11 -6.333 0.344 0.245 57 HA PRO 12 HA PRO 12 -8.256 -2.547 -8.923 58 HB2 PRO 12 1HB PRO 12 -8.928 0.050 -9.341 59 HB3 PRO 12 2HB PRO 12 -10.101 -1.180 -8.856 60 HG2 PRO 12 1HG PRO 12 -8.692 0.859 -7.178 61 HG3 PRO 12 2HG PRO 12 -10.393 0.358 -7.137 62 HD2 PRO 12 1HD PRO 12 -8.564 -0.548 -5.358 63 HD3 PRO 12 2HD PRO 12 -9.937 -1.534 -5.903 64 H TYR 13 H TYR 13 -6.793 0.247 -7.258 65 HA TYR 13 HA TYR 13 -4.937 0.700 -9.417 66 HB2 TYR 13 1HB TYR 13 -4.983 1.936 -6.657 67 HB3 TYR 13 2HB TYR 13 -4.098 2.531 -8.058 68 HD1 TYR 13 HD1 TYR 13 -5.275 3.633 -9.897 69 HD2 TYR 13 HD2 TYR 13 -7.360 2.299 -6.437 70 HE1 TYR 13 HE1 TYR 13 -7.207 5.015 -10.536 71 HE2 TYR 13 HE2 TYR 13 -9.298 3.676 -7.066 72 HH TYR 13 HH TYR 13 -9.464 5.998 -8.659 73 H VAL 14 H VAL 14 -2.682 0.480 -9.318 74 HA VAL 14 HA VAL 14 -1.454 -0.839 -7.056 75 HB VAL 14 HB VAL 14 -1.586 -2.241 -9.730 76 HG11 VAL 14 1HG1 VAL 14 -0.360 -3.457 -7.306 77 HG12 VAL 14 2HG1 VAL 14 -0.013 -3.741 -9.013 78 HG13 VAL 14 3HG1 VAL 14 0.577 -2.278 -8.224 79 HG21 VAL 14 3HG2 VAL 14 -3.627 -2.621 -8.588 80 HG22 VAL 14 1HG2 VAL 14 -2.638 -4.057 -8.325 81 HG23 VAL 14 2HG2 VAL 14 -2.804 -2.854 -7.046 82 H CYS 15 H CYS 15 0.578 -0.156 -6.841 83 HA CYS 15 HA CYS 15 1.716 1.586 -8.821 84 HB2 CYS 15 1HB CYS 15 1.983 2.053 -6.428 85 HB3 CYS 15 2HB CYS 15 2.869 0.546 -6.224 86 H ASP 16 H ASP 16 1.853 0.005 -10.557 87 HA ASP 16 HA ASP 16 3.139 -2.355 -10.700 88 HB2 ASP 16 1HB ASP 16 3.256 -0.031 -12.616 89 HB3 ASP 16 2HB ASP 16 3.993 -1.586 -12.990 90 H TYR 17 H TYR 17 4.647 0.760 -10.209 91 HA TYR 17 HA TYR 17 7.274 0.302 -10.807 92 HB2 TYR 17 1HB TYR 17 6.074 2.368 -9.725 93 HB3 TYR 17 2HB TYR 17 6.614 1.648 -8.213 94 HD1 TYR 17 HD2 TYR 17 9.219 0.825 -8.405 95 HD2 TYR 17 HD1 TYR 17 7.427 4.031 -10.552 96 HE1 TYR 17 HE2 TYR 17 11.432 1.857 -8.699 97 HE2 TYR 17 HE1 TYR 17 9.635 5.072 -10.854 98 HH TYR 17 HH TYR 17 12.588 3.457 -9.781 99 H CYS 18 H CYS 18 5.945 -0.149 -7.525 100 HA CYS 18 HA CYS 18 8.098 -2.062 -6.982 101 HB2 CYS 18 1HB CYS 18 7.562 -1.750 -4.627 102 HB3 CYS 18 2HB CYS 18 7.805 -0.188 -5.401 103 H GLY 19 H GLY 19 4.571 -1.731 -6.748 104 HA2 GLY 19 1HA GLY 19 3.323 -3.722 -7.578 105 HA3 GLY 19 2HA GLY 19 4.413 -4.678 -6.585 106 H LYS 20 H LYS 20 2.963 -1.614 -5.641 107 HA LYS 20 HA LYS 20 1.731 -2.963 -3.361 108 HB2 LYS 20 1HB LYS 20 3.190 -0.753 -3.352 109 HB3 LYS 20 2HB LYS 20 1.644 0.000 -3.720 110 HG2 LYS 20 1HG LYS 20 0.703 -0.666 -1.689 111 HG3 LYS 20 2HG LYS 20 1.961 -1.870 -1.399 112 HD2 LYS 20 1HD LYS 20 3.586 -0.167 -0.974 113 HD3 LYS 20 2HD LYS 20 2.474 1.100 -1.497 114 HE2 LYS 20 1HE LYS 20 2.026 -0.706 0.877 115 HE3 LYS 20 2HE LYS 20 2.699 0.921 0.970 116 HZ1 LYS 20 3HZ LYS 20 0.307 0.854 1.438 117 HZ2 LYS 20 1HZ LYS 20 0.017 0.259 -0.118 118 HZ3 LYS 20 2HZ LYS 20 0.660 1.809 0.088 119 H ALA 21 H ALA 21 -0.441 -2.082 -2.655 120 HA ALA 21 HA ALA 21 -2.177 -1.724 -5.011 121 HB1 ALA 21 3HB ALA 21 -3.459 -3.423 -4.361 122 HB2 ALA 21 1HB ALA 21 -2.190 -3.831 -3.206 123 HB3 ALA 21 2HB ALA 21 -3.544 -2.816 -2.707 124 H PHE 22 H PHE 22 -4.055 -0.426 -4.749 125 HA PHE 22 HA PHE 22 -4.376 1.113 -2.319 126 HB2 PHE 22 1HB PHE 22 -3.862 2.624 -4.877 127 HB3 PHE 22 2HB PHE 22 -3.964 3.262 -3.240 128 HD1 PHE 22 HD1 PHE 22 -1.897 1.237 -5.532 129 HD2 PHE 22 HD2 PHE 22 -2.067 3.360 -1.848 130 HE1 PHE 22 HE1 PHE 22 0.546 1.047 -5.314 131 HE2 PHE 22 HE2 PHE 22 0.376 3.174 -1.624 132 HZ PHE 22 HZ PHE 22 1.686 2.017 -3.359 133 H GLY 23 H GLY 23 -6.435 1.826 -2.049 134 HA2 GLY 23 1HA GLY 23 -8.418 0.851 -3.889 135 HA3 GLY 23 2HA GLY 23 -8.721 1.711 -2.386 136 H LEU 24 H LEU 24 -7.064 3.991 -3.083 137 HA LEU 24 HA LEU 24 -8.875 5.240 -5.036 138 HB2 LEU 24 1HB LEU 24 -7.528 6.196 -2.573 139 HB3 LEU 24 2HB LEU 24 -7.737 7.355 -3.884 140 HG LEU 24 HG LEU 24 -10.242 6.460 -3.745 141 HD11 LEU 24 1HD1 LEU 24 -10.171 4.901 -2.046 142 HD12 LEU 24 2HD1 LEU 24 -10.684 6.354 -1.189 143 HD13 LEU 24 3HD1 LEU 24 -9.004 5.826 -1.101 144 HD21 LEU 24 3HD2 LEU 24 -9.219 8.456 -1.740 145 HD22 LEU 24 1HD2 LEU 24 -10.780 8.432 -2.561 146 HD23 LEU 24 2HD2 LEU 24 -9.312 8.795 -3.469 147 H SER 25 H SER 25 -7.813 7.192 -6.161 148 HA SER 25 HA SER 25 -5.490 6.189 -7.553 149 HB2 SER 25 1HB SER 25 -5.880 7.906 -9.141 150 HB3 SER 25 2HB SER 25 -7.483 7.374 -8.634 151 HG SER 25 HG SER 25 -6.523 9.812 -8.560 152 H ALA 26 H ALA 26 -6.277 9.145 -5.728 153 HA ALA 26 HA ALA 26 -3.794 10.368 -5.814 154 HB1 ALA 26 3HB ALA 26 -4.482 11.643 -3.900 155 HB2 ALA 26 1HB ALA 26 -5.883 11.388 -4.941 156 HB3 ALA 26 2HB ALA 26 -5.689 10.431 -3.471 157 H GLU 27 H GLU 27 -5.009 7.948 -3.526 158 HA GLU 27 HA GLU 27 -2.905 7.928 -1.720 159 HB2 GLU 27 1HB GLU 27 -4.752 5.746 -2.667 160 HB3 GLU 27 2HB GLU 27 -3.537 5.457 -1.429 161 HG2 GLU 27 1HG GLU 27 -4.648 7.568 -0.321 162 HG3 GLU 27 2HG GLU 27 -6.022 7.078 -1.310 163 H LEU 28 H LEU 28 -3.211 6.279 -4.828 164 HA LEU 28 HA LEU 28 -0.810 4.781 -4.606 165 HB2 LEU 28 1HB LEU 28 -2.320 3.948 -6.159 166 HB3 LEU 28 2HB LEU 28 -2.627 5.537 -6.857 167 HG LEU 28 HG LEU 28 -0.349 5.471 -7.858 168 HD11 LEU 28 1HD1 LEU 28 -0.368 2.749 -6.602 169 HD12 LEU 28 2HD1 LEU 28 0.874 3.998 -6.525 170 HD13 LEU 28 3HD1 LEU 28 0.615 3.104 -8.023 171 HD21 LEU 28 3HD2 LEU 28 -2.153 3.173 -8.610 172 HD22 LEU 28 1HD2 LEU 28 -0.929 3.920 -9.637 173 HD23 LEU 28 2HD2 LEU 28 -2.346 4.845 -9.138 174 H VAL 29 H VAL 29 -1.604 7.807 -6.302 175 HA VAL 29 HA VAL 29 0.932 8.305 -7.368 176 HB VAL 29 HB VAL 29 -1.168 10.299 -6.509 177 HG11 VAL 29 1HG1 VAL 29 1.213 11.151 -6.838 178 HG12 VAL 29 2HG1 VAL 29 0.994 10.756 -8.544 179 HG13 VAL 29 3HG1 VAL 29 -0.059 11.940 -7.769 180 HG21 VAL 29 3HG2 VAL 29 -2.322 9.357 -8.181 181 HG22 VAL 29 1HG2 VAL 29 -1.179 10.174 -9.248 182 HG23 VAL 29 2HG2 VAL 29 -0.910 8.492 -8.789 183 H ARG 30 H ARG 30 -0.473 9.200 -4.247 184 HA ARG 30 HA ARG 30 1.712 10.781 -3.378 185 HB2 ARG 30 1HB ARG 30 -0.663 9.530 -2.078 186 HB3 ARG 30 2HB ARG 30 0.648 10.088 -1.049 187 HG2 ARG 30 1HG ARG 30 -0.918 11.850 -1.177 188 HG3 ARG 30 2HG ARG 30 0.453 12.319 -2.185 189 HD2 ARG 30 1HD ARG 30 -0.858 11.349 -4.139 190 HD3 ARG 30 2HD ARG 30 -2.244 11.314 -3.050 191 HE ARG 30 HE ARG 30 -2.405 13.600 -3.219 192 HH11 ARG 30 1HH1 ARG 30 0.627 12.536 -4.562 193 HH12 ARG 30 2HH1 ARG 30 1.013 14.079 -5.249 194 HH21 ARG 30 1HH2 ARG 30 -1.907 15.636 -4.119 195 HH22 ARG 30 2HH2 ARG 30 -0.428 15.842 -4.995 196 H HIS 31 H HIS 31 1.113 7.372 -3.437 197 HA HIS 31 HA HIS 31 3.038 6.651 -1.452 198 HB2 HIS 31 1HB HIS 31 1.535 4.938 -1.723 199 HB3 HIS 31 2HB HIS 31 1.378 5.205 -3.457 200 HD1 HIS 31 HD1 HIS 31 3.511 3.447 -0.925 201 HD2 HIS 31 HD2 HIS 31 3.142 3.758 -5.052 202 HE1 HIS 31 HE1 HIS 31 4.968 1.627 -1.870 203 H GLN 32 H GLN 32 3.039 6.608 -5.010 204 HA GLN 32 HA GLN 32 5.568 5.590 -5.446 205 HB2 GLN 32 1HB GLN 32 4.171 7.751 -7.033 206 HB3 GLN 32 2HB GLN 32 5.518 6.775 -7.602 207 HG2 GLN 32 1HG GLN 32 3.906 4.789 -7.006 208 HG3 GLN 32 2HG GLN 32 2.671 6.031 -7.201 209 HE21 GLN 32 1HE2 GLN 32 1.862 6.196 -9.156 210 HE22 GLN 32 2HE2 GLN 32 2.654 5.770 -10.630 211 H ARG 33 H ARG 33 4.721 8.524 -3.966 212 HA ARG 33 HA ARG 33 6.752 10.266 -4.657 213 HB2 ARG 33 1HB ARG 33 5.407 9.841 -1.986 214 HB3 ARG 33 2HB ARG 33 6.478 11.191 -2.333 215 HG2 ARG 33 1HG ARG 33 4.183 10.725 -4.157 216 HG3 ARG 33 2HG ARG 33 3.862 11.398 -2.557 217 HD2 ARG 33 1HD ARG 33 4.212 13.333 -3.710 218 HD3 ARG 33 2HD ARG 33 5.870 12.985 -3.221 219 HE ARG 33 HE ARG 33 5.688 11.755 -5.611 220 HH11 ARG 33 1HH1 ARG 33 4.896 14.973 -4.542 221 HH12 ARG 33 2HH1 ARG 33 5.228 15.705 -6.076 222 HH21 ARG 33 1HH2 ARG 33 6.128 12.708 -7.636 223 HH22 ARG 33 2HH2 ARG 33 5.927 14.416 -7.836 224 H ILE 34 H ILE 34 6.819 7.543 -2.428 225 HA ILE 34 HA ILE 34 9.348 8.071 -1.288 226 HB ILE 34 HB ILE 34 9.199 6.023 -0.253 227 HG12 ILE 34 1HG1 ILE 34 9.328 4.685 -2.320 228 HG13 ILE 34 2HG1 ILE 34 8.138 4.033 -1.199 229 HG21 ILE 34 1HG2 ILE 34 6.864 7.467 -0.464 230 HG22 ILE 34 2HG2 ILE 34 6.350 5.813 -0.793 231 HG23 ILE 34 3HG2 ILE 34 7.193 6.192 0.709 232 HD11 ILE 34 3HD1 ILE 34 7.613 4.252 -3.748 233 HD12 ILE 34 1HD1 ILE 34 6.374 4.588 -2.539 234 HD13 ILE 34 2HD1 ILE 34 7.236 5.919 -3.312 235 H HIS 35 H HIS 35 8.427 6.925 -4.370 236 HA HIS 35 HA HIS 35 10.907 5.537 -4.908 237 HB2 HIS 35 1HB HIS 35 8.575 6.276 -6.684 238 HB3 HIS 35 2HB HIS 35 9.979 5.364 -7.232 239 HD1 HIS 35 HD1 HIS 35 10.226 3.500 -4.726 240 HD2 HIS 35 HD2 HIS 35 6.719 4.261 -6.820 241 HE1 HIS 35 HE1 HIS 35 8.725 1.536 -4.261 242 H THR 36 H THR 36 9.669 8.731 -5.168 243 HA THR 36 HA THR 36 11.870 9.522 -6.948 244 HB THR 36 HB THR 36 10.657 11.658 -7.226 245 HG1 THR 36 HG1 THR 36 8.511 11.770 -6.378 246 HG21 THR 36 3HG2 THR 36 10.144 10.197 -8.948 247 HG22 THR 36 1HG2 THR 36 8.545 10.571 -8.307 248 HG23 THR 36 2HG2 THR 36 9.335 9.053 -7.878 249 H GLY 37 H GLY 37 13.646 10.090 -5.865 250 HA2 GLY 37 1HA GLY 37 14.574 12.030 -4.623 251 HA3 GLY 37 2HA GLY 37 13.305 11.747 -3.440 252 H GLU 38 H GLU 38 13.958 10.760 -1.659 253 HA GLU 38 HA GLU 38 16.390 9.119 -1.775 254 HB2 GLU 38 1HB GLU 38 15.016 10.469 0.553 255 HB3 GLU 38 2HB GLU 38 16.421 9.424 0.707 256 HG2 GLU 38 1HG GLU 38 17.843 10.960 -0.207 257 HG3 GLU 38 2HG GLU 38 16.573 11.738 -1.151 258 H LYS 39 H LYS 39 16.391 7.348 0.001 259 HA LYS 39 HA LYS 39 13.822 5.908 -0.128 260 HB2 LYS 39 1HB LYS 39 16.642 4.891 -0.416 261 HB3 LYS 39 2HB LYS 39 15.311 3.820 0.001 262 HG2 LYS 39 1HG LYS 39 15.516 3.604 -2.305 263 HG3 LYS 39 2HG LYS 39 14.166 4.723 -2.100 264 HD2 LYS 39 1HD LYS 39 15.348 6.510 -2.898 265 HD3 LYS 39 2HD LYS 39 16.898 5.869 -2.347 266 HE2 LYS 39 1HE LYS 39 15.342 4.624 -4.599 267 HE3 LYS 39 2HE LYS 39 16.500 5.928 -4.859 268 HZ1 LYS 39 3HZ LYS 39 17.211 3.422 -5.004 269 HZ2 LYS 39 1HZ LYS 39 17.376 3.592 -3.328 270 HZ3 LYS 39 2HZ LYS 39 18.257 4.591 -4.371 271 HA PRO 40 HA PRO 40 14.778 6.556 4.329 272 HB2 PRO 40 1HB PRO 40 12.183 6.887 5.053 273 HB3 PRO 40 2HB PRO 40 13.186 8.208 4.441 274 HG2 PRO 40 1HG PRO 40 11.163 6.539 2.997 275 HG3 PRO 40 2HG PRO 40 11.432 8.290 2.916 276 HD2 PRO 40 1HD PRO 40 12.353 6.586 1.025 277 HD3 PRO 40 2HD PRO 40 13.210 8.077 1.465 278 H SER 41 H SER 41 12.039 4.726 2.967 279 HA SER 41 HA SER 41 12.848 2.408 4.548 280 HB2 SER 41 1HB SER 41 10.062 3.591 4.625 281 HB3 SER 41 2HB SER 41 10.504 2.018 5.290 282 HG SER 41 HG SER 41 11.537 4.540 6.089 283 H GLY 42 H GLY 42 12.544 0.503 3.516 284 HA2 GLY 42 1HA GLY 42 11.636 0.630 0.762 285 HA3 GLY 42 2HA GLY 42 12.404 -0.741 1.547 286 HA PRO 43 HA PRO 43 7.589 -0.958 1.403 287 HB2 PRO 43 1HB PRO 43 7.168 -2.078 -1.034 288 HB3 PRO 43 2HB PRO 43 7.159 -0.331 -0.765 289 HG2 PRO 43 1HG PRO 43 9.345 -2.072 -1.840 290 HG3 PRO 43 2HG PRO 43 8.801 -0.481 -2.405 291 HD2 PRO 43 1HD PRO 43 11.002 -0.804 -0.861 292 HD3 PRO 43 2HD PRO 43 9.975 0.641 -0.770 293 H SER 44 H SER 44 7.286 -2.647 2.716 294 HA SER 44 HA SER 44 8.560 -5.207 2.114 295 HB2 SER 44 1HB SER 44 8.067 -5.834 4.374 296 HB3 SER 44 2HB SER 44 8.677 -4.180 4.420 297 HG SER 44 HG SER 44 6.897 -3.799 5.470 298 H SER 45 H SER 45 5.344 -3.851 2.747 299 HA SER 45 HA SER 45 3.987 -6.325 2.267 300 HB2 SER 45 1HB SER 45 3.210 -4.244 3.648 301 HB3 SER 45 2HB SER 45 2.635 -3.651 2.090 302 HG SER 45 HG SER 45 1.982 -6.243 2.989 303 H GLY 46 H GLY 46 4.224 -3.270 0.440 304 HA2 GLY 46 1HA GLY 46 4.415 -4.606 -2.064 305 HA3 GLY 46 2HA GLY 46 2.781 -4.015 -1.804 Start of MODEL 17 1 H1 GLY 1 H GLY 1 2.035 -19.243 5.183 2 HA2 GLY 1 1HA GLY 1 0.058 -20.543 6.545 3 HA3 GLY 1 2HA GLY 1 0.454 -18.852 6.813 4 H SER 2 H SER 2 -1.764 -18.487 7.332 5 HA SER 2 HA SER 2 -3.570 -18.543 5.007 6 HB2 SER 2 1HB SER 2 -4.091 -18.704 7.968 7 HB3 SER 2 2HB SER 2 -5.366 -18.245 6.840 8 HG SER 2 HG SER 2 -3.824 -20.597 6.525 9 H SER 3 H SER 3 -2.925 -16.588 4.101 10 HA SER 3 HA SER 3 -3.160 -14.176 5.737 11 HB2 SER 3 1HB SER 3 -2.145 -14.577 2.913 12 HB3 SER 3 2HB SER 3 -2.191 -13.026 3.751 13 HG SER 3 HG SER 3 -0.925 -14.308 5.430 14 H GLY 4 H GLY 4 -4.203 -15.175 2.468 15 HA2 GLY 4 1HA GLY 4 -6.881 -14.891 2.619 16 HA3 GLY 4 2HA GLY 4 -6.340 -13.222 2.508 17 H SER 5 H SER 5 -5.664 -16.338 0.906 18 HA SER 5 HA SER 5 -5.129 -15.010 -1.597 19 HB2 SER 5 1HB SER 5 -5.025 -17.821 -0.601 20 HB3 SER 5 2HB SER 5 -5.153 -17.562 -2.340 21 HG SER 5 HG SER 5 -3.322 -15.933 -1.726 22 H SER 6 H SER 6 -6.905 -14.087 -2.473 23 HA SER 6 HA SER 6 -8.996 -15.878 -3.414 24 HB2 SER 6 1HB SER 6 -9.449 -13.625 -1.488 25 HB3 SER 6 2HB SER 6 -10.693 -14.018 -2.675 26 HG SER 6 HG SER 6 -9.539 -15.880 -0.870 27 H GLY 7 H GLY 7 -10.192 -15.045 -5.189 28 HA2 GLY 7 1HA GLY 7 -8.683 -13.074 -6.713 29 HA3 GLY 7 2HA GLY 7 -9.967 -14.107 -7.325 30 H SER 8 H SER 8 -9.973 -11.883 -4.560 31 HA SER 8 HA SER 8 -11.633 -9.977 -5.958 32 HB2 SER 8 1HB SER 8 -13.547 -10.164 -4.443 33 HB3 SER 8 2HB SER 8 -13.278 -11.693 -5.279 34 HG SER 8 HG SER 8 -11.912 -12.084 -3.231 35 H GLY 9 H GLY 9 -12.157 -8.089 -4.596 36 HA2 GLY 9 1HA GLY 9 -11.741 -6.613 -2.838 37 HA3 GLY 9 2HA GLY 9 -10.699 -7.821 -2.102 38 H GLU 10 H GLU 10 -9.078 -8.240 -4.461 39 HA GLU 10 HA GLU 10 -6.921 -6.705 -4.057 40 HB2 GLU 10 1HB GLU 10 -8.012 -7.801 -6.633 41 HB3 GLU 10 2HB GLU 10 -6.497 -6.910 -6.604 42 HG2 GLU 10 1HG GLU 10 -5.386 -8.552 -5.480 43 HG3 GLU 10 2HG GLU 10 -6.841 -9.146 -4.683 44 H LYS 11 H LYS 11 -6.480 -4.612 -4.043 45 HA LYS 11 HA LYS 11 -8.304 -2.623 -4.795 46 HB2 LYS 11 1HB LYS 11 -5.315 -2.290 -4.506 47 HB3 LYS 11 2HB LYS 11 -6.540 -1.039 -4.340 48 HG2 LYS 11 1HG LYS 11 -6.321 -3.435 -2.532 49 HG3 LYS 11 2HG LYS 11 -5.607 -1.858 -2.188 50 HD2 LYS 11 1HD LYS 11 -7.892 -0.867 -2.385 51 HD3 LYS 11 2HD LYS 11 -8.534 -2.506 -2.520 52 HE2 LYS 11 1HE LYS 11 -8.054 -3.017 -0.327 53 HE3 LYS 11 2HE LYS 11 -6.758 -1.826 -0.223 54 HZ1 LYS 11 3HZ LYS 11 -9.599 -1.043 -0.491 55 HZ2 LYS 11 1HZ LYS 11 -8.292 -0.086 -0.005 56 HZ3 LYS 11 2HZ LYS 11 -8.875 -1.302 1.015 57 HA PRO 12 HA PRO 12 -7.734 -2.249 -9.143 58 HB2 PRO 12 1HB PRO 12 -8.549 0.320 -9.468 59 HB3 PRO 12 2HB PRO 12 -9.668 -1.008 -9.139 60 HG2 PRO 12 1HG PRO 12 -8.522 1.013 -7.252 61 HG3 PRO 12 2HG PRO 12 -10.183 0.404 -7.365 62 HD2 PRO 12 1HD PRO 12 -8.427 -0.489 -5.507 63 HD3 PRO 12 2HD PRO 12 -9.688 -1.526 -6.205 64 H TYR 13 H TYR 13 -6.646 0.610 -7.301 65 HA TYR 13 HA TYR 13 -4.675 1.303 -9.261 66 HB2 TYR 13 1HB TYR 13 -4.873 2.316 -6.422 67 HB3 TYR 13 2HB TYR 13 -4.078 3.099 -7.782 68 HD1 TYR 13 HD1 TYR 13 -5.427 4.124 -9.583 69 HD2 TYR 13 HD2 TYR 13 -7.235 2.507 -6.087 70 HE1 TYR 13 HE1 TYR 13 -7.498 5.349 -10.095 71 HE2 TYR 13 HE2 TYR 13 -9.311 3.726 -6.590 72 HH TYR 13 HH TYR 13 -9.978 5.081 -9.547 73 H VAL 14 H VAL 14 -2.888 0.152 -9.538 74 HA VAL 14 HA VAL 14 -1.451 -0.803 -7.150 75 HB VAL 14 HB VAL 14 -1.747 -2.251 -9.785 76 HG11 VAL 14 1HG1 VAL 14 -0.520 -3.971 -8.028 77 HG12 VAL 14 2HG1 VAL 14 0.278 -3.080 -9.325 78 HG13 VAL 14 3HG1 VAL 14 0.267 -2.431 -7.685 79 HG21 VAL 14 3HG2 VAL 14 -2.649 -2.997 -7.003 80 HG22 VAL 14 1HG2 VAL 14 -3.692 -2.444 -8.313 81 HG23 VAL 14 2HG2 VAL 14 -2.840 -3.981 -8.454 82 H CYS 15 H CYS 15 0.624 -0.220 -7.018 83 HA CYS 15 HA CYS 15 1.740 1.551 -8.951 84 HB2 CYS 15 1HB CYS 15 2.431 2.009 -6.770 85 HB3 CYS 15 2HB CYS 15 2.723 0.312 -6.402 86 H ASP 16 H ASP 16 3.776 1.252 -10.067 87 HA ASP 16 HA ASP 16 4.056 -1.498 -11.052 88 HB2 ASP 16 1HB ASP 16 5.097 1.068 -12.270 89 HB3 ASP 16 2HB ASP 16 5.117 -0.528 -13.014 90 H TYR 17 H TYR 17 5.863 1.175 -9.658 91 HA TYR 17 HA TYR 17 8.459 0.289 -9.960 92 HB2 TYR 17 1HB TYR 17 7.565 2.456 -8.878 93 HB3 TYR 17 2HB TYR 17 7.514 1.525 -7.385 94 HD1 TYR 17 HD2 TYR 17 9.728 0.332 -6.708 95 HD2 TYR 17 HD1 TYR 17 9.521 3.556 -9.476 96 HE1 TYR 17 HE2 TYR 17 12.111 0.806 -6.326 97 HE2 TYR 17 HE1 TYR 17 11.903 4.038 -9.103 98 HH TYR 17 HH TYR 17 13.969 2.591 -8.300 99 H CYS 18 H CYS 18 6.571 -0.165 -6.967 100 HA CYS 18 HA CYS 18 8.191 -2.533 -6.376 101 HB2 CYS 18 1HB CYS 18 7.320 -2.333 -4.094 102 HB3 CYS 18 2HB CYS 18 8.042 -0.817 -4.624 103 H GLY 19 H GLY 19 4.792 -1.498 -6.519 104 HA2 GLY 19 1HA GLY 19 3.274 -3.034 -7.724 105 HA3 GLY 19 2HA GLY 19 4.062 -4.343 -6.855 106 H LYS 20 H LYS 20 3.437 -1.403 -5.160 107 HA LYS 20 HA LYS 20 1.819 -2.731 -3.234 108 HB2 LYS 20 1HB LYS 20 3.352 -0.767 -2.804 109 HB3 LYS 20 2HB LYS 20 2.144 0.251 -3.577 110 HG2 LYS 20 1HG LYS 20 1.492 0.523 -1.430 111 HG3 LYS 20 2HG LYS 20 0.572 -0.939 -1.794 112 HD2 LYS 20 1HD LYS 20 3.339 -1.320 -0.817 113 HD3 LYS 20 2HD LYS 20 2.165 -0.704 0.349 114 HE2 LYS 20 1HE LYS 20 0.945 -2.631 0.344 115 HE3 LYS 20 2HE LYS 20 1.356 -3.015 -1.327 116 HZ1 LYS 20 3HZ LYS 20 3.737 -3.210 -0.086 117 HZ2 LYS 20 1HZ LYS 20 2.709 -4.515 -0.406 118 HZ3 LYS 20 2HZ LYS 20 2.687 -3.774 1.114 119 H ALA 21 H ALA 21 -0.369 -2.321 -2.693 120 HA ALA 21 HA ALA 21 -1.992 -1.443 -4.990 121 HB1 ALA 21 3HB ALA 21 -3.336 -3.202 -4.695 122 HB2 ALA 21 1HB ALA 21 -2.048 -3.856 -3.681 123 HB3 ALA 21 2HB ALA 21 -3.390 -2.979 -2.946 124 H PHE 22 H PHE 22 -3.752 -0.086 -4.664 125 HA PHE 22 HA PHE 22 -4.210 0.970 -1.981 126 HB2 PHE 22 1HB PHE 22 -3.494 2.704 -4.355 127 HB3 PHE 22 2HB PHE 22 -4.070 3.306 -2.804 128 HD1 PHE 22 HD2 PHE 22 -2.672 2.884 -0.751 129 HD2 PHE 22 HD1 PHE 22 -1.232 2.219 -4.701 130 HE1 PHE 22 HE2 PHE 22 -0.359 2.938 0.086 131 HE2 PHE 22 HE1 PHE 22 1.083 2.271 -3.870 132 HZ PHE 22 HZ PHE 22 1.522 2.633 -1.474 133 H GLY 23 H GLY 23 -6.274 1.711 -1.632 134 HA2 GLY 23 1HA GLY 23 -8.201 1.044 -3.724 135 HA3 GLY 23 2HA GLY 23 -8.566 1.341 -2.030 136 H LEU 24 H LEU 24 -6.530 3.540 -3.782 137 HA LEU 24 HA LEU 24 -8.609 5.308 -4.621 138 HB2 LEU 24 1HB LEU 24 -8.777 5.754 -2.262 139 HB3 LEU 24 2HB LEU 24 -7.035 5.989 -2.144 140 HG LEU 24 HG LEU 24 -7.308 7.992 -3.642 141 HD11 LEU 24 1HD1 LEU 24 -10.044 8.500 -3.012 142 HD12 LEU 24 2HD1 LEU 24 -9.923 6.969 -3.879 143 HD13 LEU 24 3HD1 LEU 24 -9.259 8.440 -4.590 144 HD21 LEU 24 3HD2 LEU 24 -8.903 8.227 -1.105 145 HD22 LEU 24 1HD2 LEU 24 -7.859 9.430 -1.863 146 HD23 LEU 24 2HD2 LEU 24 -7.153 8.001 -1.106 147 H SER 25 H SER 25 -7.835 6.334 -6.335 148 HA SER 25 HA SER 25 -5.343 6.124 -7.392 149 HB2 SER 25 1HB SER 25 -7.243 7.087 -8.613 150 HB3 SER 25 2HB SER 25 -7.155 8.540 -7.618 151 HG SER 25 HG SER 25 -6.042 8.444 -9.803 152 H ALA 26 H ALA 26 -6.464 8.857 -5.400 153 HA ALA 26 HA ALA 26 -4.218 10.404 -5.320 154 HB1 ALA 26 3HB ALA 26 -5.816 9.851 -2.837 155 HB2 ALA 26 1HB ALA 26 -5.015 11.347 -3.318 156 HB3 ALA 26 2HB ALA 26 -6.454 10.799 -4.180 157 H GLU 27 H GLU 27 -4.918 7.660 -3.158 158 HA GLU 27 HA GLU 27 -2.592 7.755 -1.639 159 HB2 GLU 27 1HB GLU 27 -4.480 5.554 -2.389 160 HB3 GLU 27 2HB GLU 27 -3.006 5.169 -1.511 161 HG2 GLU 27 1HG GLU 27 -5.093 7.135 -0.596 162 HG3 GLU 27 2HG GLU 27 -4.960 5.465 -0.046 163 H LEU 28 H LEU 28 -3.219 6.042 -4.682 164 HA LEU 28 HA LEU 28 -0.722 4.773 -4.887 165 HB2 LEU 28 1HB LEU 28 -2.494 4.007 -6.254 166 HB3 LEU 28 2HB LEU 28 -2.751 5.609 -6.941 167 HG LEU 28 HG LEU 28 -0.517 5.393 -8.056 168 HD11 LEU 28 1HD1 LEU 28 0.063 2.834 -8.305 169 HD12 LEU 28 2HD1 LEU 28 -0.662 2.753 -6.699 170 HD13 LEU 28 3HD1 LEU 28 0.724 3.804 -6.988 171 HD21 LEU 28 3HD2 LEU 28 -1.608 4.677 -9.863 172 HD22 LEU 28 1HD2 LEU 28 -2.999 4.443 -8.804 173 HD23 LEU 28 2HD2 LEU 28 -1.917 3.093 -9.149 174 H VAL 29 H VAL 29 -1.880 7.740 -6.497 175 HA VAL 29 HA VAL 29 0.507 8.454 -7.728 176 HB VAL 29 HB VAL 29 -1.609 10.313 -6.633 177 HG11 VAL 29 1HG1 VAL 29 0.692 10.718 -8.512 178 HG12 VAL 29 2HG1 VAL 29 -0.743 11.743 -8.588 179 HG13 VAL 29 3HG1 VAL 29 0.219 11.679 -7.111 180 HG21 VAL 29 3HG2 VAL 29 -1.782 10.031 -9.435 181 HG22 VAL 29 1HG2 VAL 29 -1.678 8.406 -8.758 182 HG23 VAL 29 2HG2 VAL 29 -2.944 9.508 -8.216 183 H ARG 30 H ARG 30 -0.625 9.080 -4.450 184 HA ARG 30 HA ARG 30 1.603 10.774 -3.790 185 HB2 ARG 30 1HB ARG 30 -0.635 9.544 -2.198 186 HB3 ARG 30 2HB ARG 30 0.684 10.403 -1.414 187 HG2 ARG 30 1HG ARG 30 0.134 12.396 -2.780 188 HG3 ARG 30 2HG ARG 30 -1.260 11.523 -3.420 189 HD2 ARG 30 1HD ARG 30 -0.848 11.855 -0.468 190 HD3 ARG 30 2HD ARG 30 -1.615 13.117 -1.430 191 HE ARG 30 HE ARG 30 -2.773 10.507 -1.784 192 HH11 ARG 30 1HH1 ARG 30 -2.803 13.434 0.100 193 HH12 ARG 30 2HH1 ARG 30 -4.432 13.220 0.648 194 HH21 ARG 30 1HH2 ARG 30 -4.920 10.213 -1.069 195 HH22 ARG 30 2HH2 ARG 30 -5.635 11.387 -0.017 196 H HIS 31 H HIS 31 0.987 7.401 -3.835 197 HA HIS 31 HA HIS 31 2.898 6.648 -1.843 198 HB2 HIS 31 1HB HIS 31 1.359 4.963 -2.138 199 HB3 HIS 31 2HB HIS 31 1.249 5.221 -3.877 200 HD1 HIS 31 HD1 HIS 31 3.569 3.679 -1.312 201 HD2 HIS 31 HD2 HIS 31 2.765 3.521 -5.385 202 HE1 HIS 31 HE1 HIS 31 4.961 1.781 -2.199 203 H GLN 32 H GLN 32 2.906 6.737 -5.392 204 HA GLN 32 HA GLN 32 5.358 5.637 -5.933 205 HB2 GLN 32 1HB GLN 32 3.976 7.968 -7.262 206 HB3 GLN 32 2HB GLN 32 5.422 7.207 -7.912 207 HG2 GLN 32 1HG GLN 32 4.212 5.071 -8.046 208 HG3 GLN 32 2HG GLN 32 2.760 5.879 -7.457 209 HE21 GLN 32 1HE2 GLN 32 2.206 4.770 -9.643 210 HE22 GLN 32 2HE2 GLN 32 2.275 5.810 -11.020 211 H ARG 33 H ARG 33 4.700 8.541 -4.251 212 HA ARG 33 HA ARG 33 6.976 10.063 -4.766 213 HB2 ARG 33 1HB ARG 33 5.278 9.804 -2.286 214 HB3 ARG 33 2HB ARG 33 6.588 10.969 -2.425 215 HG2 ARG 33 1HG ARG 33 5.389 11.782 -4.535 216 HG3 ARG 33 2HG ARG 33 4.006 10.862 -3.937 217 HD2 ARG 33 1HD ARG 33 3.572 12.912 -3.010 218 HD3 ARG 33 2HD ARG 33 4.509 12.168 -1.715 219 HE ARG 33 HE ARG 33 6.215 13.658 -2.122 220 HH11 ARG 33 1HH1 ARG 33 3.865 13.823 -4.685 221 HH12 ARG 33 2HH1 ARG 33 4.544 15.252 -5.392 222 HH21 ARG 33 1HH2 ARG 33 7.118 15.539 -3.042 223 HH22 ARG 33 2HH2 ARG 33 6.394 16.227 -4.457 224 H ILE 34 H ILE 34 6.462 7.434 -2.458 225 HA ILE 34 HA ILE 34 8.849 7.598 -1.043 226 HB ILE 34 HB ILE 34 8.496 5.375 -0.333 227 HG12 ILE 34 1HG1 ILE 34 6.676 4.961 -2.714 228 HG13 ILE 34 2HG1 ILE 34 8.343 4.402 -2.627 229 HG21 ILE 34 1HG2 ILE 34 6.232 5.384 0.377 230 HG22 ILE 34 2HG2 ILE 34 6.734 7.070 0.255 231 HG23 ILE 34 3HG2 ILE 34 5.732 6.355 -1.008 232 HD11 ILE 34 3HD1 ILE 34 6.004 3.490 -0.984 233 HD12 ILE 34 1HD1 ILE 34 6.966 2.554 -2.127 234 HD13 ILE 34 2HD1 ILE 34 7.675 3.079 -0.600 235 H HIS 35 H HIS 35 8.297 6.675 -4.298 236 HA HIS 35 HA HIS 35 10.801 5.220 -4.540 237 HB2 HIS 35 1HB HIS 35 8.788 5.996 -6.661 238 HB3 HIS 35 2HB HIS 35 10.153 4.907 -6.885 239 HD1 HIS 35 HD1 HIS 35 9.885 3.080 -4.484 240 HD2 HIS 35 HD2 HIS 35 6.644 4.344 -6.755 241 HE1 HIS 35 HE1 HIS 35 8.086 1.365 -4.100 242 H THR 36 H THR 36 9.560 8.404 -5.029 243 HA THR 36 HA THR 36 12.036 9.190 -6.416 244 HB THR 36 HB THR 36 10.847 11.210 -7.142 245 HG1 THR 36 HG1 THR 36 8.460 11.102 -6.786 246 HG21 THR 36 3HG2 THR 36 9.563 8.558 -7.754 247 HG22 THR 36 1HG2 THR 36 10.747 9.448 -8.710 248 HG23 THR 36 2HG2 THR 36 9.092 10.044 -8.578 249 H GLY 37 H GLY 37 13.485 9.780 -4.907 250 HA2 GLY 37 1HA GLY 37 13.513 12.154 -3.609 251 HA3 GLY 37 2HA GLY 37 12.677 11.108 -2.471 252 H GLU 38 H GLU 38 14.303 11.249 -0.922 253 HA GLU 38 HA GLU 38 16.742 9.745 -1.595 254 HB2 GLU 38 1HB GLU 38 16.604 12.127 0.261 255 HB3 GLU 38 2HB GLU 38 18.042 11.194 -0.131 256 HG2 GLU 38 1HG GLU 38 17.494 11.881 -2.577 257 HG3 GLU 38 2HG GLU 38 16.541 13.149 -1.808 258 H LYS 39 H LYS 39 17.792 8.745 0.290 259 HA LYS 39 HA LYS 39 15.847 8.073 2.401 260 HB2 LYS 39 1HB LYS 39 16.956 5.819 2.468 261 HB3 LYS 39 2HB LYS 39 16.044 6.149 1.001 262 HG2 LYS 39 1HG LYS 39 18.336 6.916 0.056 263 HG3 LYS 39 2HG LYS 39 18.998 5.972 1.392 264 HD2 LYS 39 1HD LYS 39 17.454 4.092 0.542 265 HD3 LYS 39 2HD LYS 39 17.352 5.046 -0.940 266 HE2 LYS 39 1HE LYS 39 19.937 5.062 -0.817 267 HE3 LYS 39 2HE LYS 39 19.733 3.706 0.291 268 HZ1 LYS 39 3HZ LYS 39 19.184 2.339 -1.369 269 HZ2 LYS 39 1HZ LYS 39 19.872 3.499 -2.390 270 HZ3 LYS 39 2HZ LYS 39 18.200 3.479 -2.138 271 HA PRO 40 HA PRO 40 19.947 9.712 4.094 272 HB2 PRO 40 1HB PRO 40 18.941 11.937 5.279 273 HB3 PRO 40 2HB PRO 40 19.526 11.918 3.612 274 HG2 PRO 40 1HG PRO 40 16.719 11.743 4.636 275 HG3 PRO 40 2HG PRO 40 17.355 12.679 3.271 276 HD2 PRO 40 1HD PRO 40 16.061 10.323 2.944 277 HD3 PRO 40 2HD PRO 40 17.363 10.855 1.861 278 H SER 41 H SER 41 16.695 9.918 5.537 279 HA SER 41 HA SER 41 17.759 9.289 8.164 280 HB2 SER 41 1HB SER 41 14.914 9.772 7.246 281 HB3 SER 41 2HB SER 41 15.421 9.568 8.923 282 HG SER 41 HG SER 41 16.974 11.420 8.042 283 H GLY 42 H GLY 42 14.934 7.967 6.440 284 HA2 GLY 42 1HA GLY 42 15.953 5.258 6.913 285 HA3 GLY 42 2HA GLY 42 14.391 5.685 7.596 286 HA PRO 43 HA PRO 43 14.272 4.479 2.929 287 HB2 PRO 43 1HB PRO 43 14.039 1.778 3.072 288 HB3 PRO 43 2HB PRO 43 15.594 2.600 2.900 289 HG2 PRO 43 1HG PRO 43 14.300 1.492 5.361 290 HG3 PRO 43 2HG PRO 43 15.992 1.383 4.841 291 HD2 PRO 43 1HD PRO 43 15.152 3.157 6.707 292 HD3 PRO 43 2HD PRO 43 16.490 3.504 5.594 293 H SER 44 H SER 44 12.238 5.137 2.557 294 HA SER 44 HA SER 44 9.989 4.714 4.082 295 HB2 SER 44 1HB SER 44 10.279 6.269 2.075 296 HB3 SER 44 2HB SER 44 9.886 4.874 1.070 297 HG SER 44 HG SER 44 8.258 6.416 2.673 298 H SER 45 H SER 45 9.436 2.743 4.808 299 HA SER 45 HA SER 45 9.735 0.331 3.394 300 HB2 SER 45 1HB SER 45 9.446 0.613 5.901 301 HB3 SER 45 2HB SER 45 7.722 0.822 5.593 302 HG SER 45 HG SER 45 7.672 -1.275 5.669 303 H GLY 46 H GLY 46 8.195 -1.018 2.395 304 HA2 GLY 46 1HA GLY 46 6.606 -1.286 0.729 305 HA3 GLY 46 2HA GLY 46 5.538 -0.760 2.023 Start of MODEL 18 1 H1 GLY 1 H GLY 1 7.516 -19.376 4.729 2 HA2 GLY 1 1HA GLY 1 5.638 -20.363 3.556 3 HA3 GLY 1 2HA GLY 1 5.224 -21.207 5.041 4 H SER 2 H SER 2 3.189 -20.461 5.364 5 HA SER 2 HA SER 2 2.265 -17.874 4.895 6 HB2 SER 2 1HB SER 2 0.981 -20.080 5.484 7 HB3 SER 2 2HB SER 2 1.144 -19.511 7.146 8 HG SER 2 HG SER 2 -0.096 -18.160 4.981 9 H SER 3 H SER 3 2.091 -16.041 6.123 10 HA SER 3 HA SER 3 4.024 -15.729 8.230 11 HB2 SER 3 1HB SER 3 3.229 -13.359 8.245 12 HB3 SER 3 2HB SER 3 3.742 -13.916 6.652 13 HG SER 3 HG SER 3 1.785 -13.632 5.945 14 H GLY 4 H GLY 4 0.487 -15.310 8.013 15 HA2 GLY 4 1HA GLY 4 -0.241 -16.622 10.301 16 HA3 GLY 4 2HA GLY 4 0.207 -15.015 10.854 17 H SER 5 H SER 5 -1.205 -13.364 10.619 18 HA SER 5 HA SER 5 -3.906 -14.001 9.948 19 HB2 SER 5 1HB SER 5 -2.465 -11.559 10.901 20 HB3 SER 5 2HB SER 5 -4.083 -11.379 10.224 21 HG SER 5 HG SER 5 -4.411 -13.323 11.811 22 H SER 6 H SER 6 -4.131 -14.508 7.811 23 HA SER 6 HA SER 6 -2.958 -12.977 5.709 24 HB2 SER 6 1HB SER 6 -5.097 -15.109 5.748 25 HB3 SER 6 2HB SER 6 -4.548 -14.337 4.260 26 HG SER 6 HG SER 6 -2.702 -15.491 6.048 27 H GLY 7 H GLY 7 -3.575 -10.840 5.887 28 HA2 GLY 7 1HA GLY 7 -6.453 -10.315 5.464 29 HA3 GLY 7 2HA GLY 7 -5.415 -9.260 6.412 30 H SER 8 H SER 8 -5.178 -10.779 3.193 31 HA SER 8 HA SER 8 -4.441 -8.136 2.124 32 HB2 SER 8 1HB SER 8 -2.698 -9.898 1.927 33 HB3 SER 8 2HB SER 8 -3.816 -10.862 0.963 34 HG SER 8 HG SER 8 -2.496 -8.476 0.310 35 H GLY 9 H GLY 9 -5.650 -7.225 0.567 36 HA2 GLY 9 1HA GLY 9 -7.910 -8.816 -0.472 37 HA3 GLY 9 2HA GLY 9 -7.958 -7.080 -0.206 38 H GLU 10 H GLU 10 -8.103 -6.076 -2.094 39 HA GLU 10 HA GLU 10 -6.052 -6.302 -4.050 40 HB2 GLU 10 1HB GLU 10 -7.370 -7.143 -5.911 41 HB3 GLU 10 2HB GLU 10 -7.331 -8.330 -4.615 42 HG2 GLU 10 1HG GLU 10 -9.573 -7.339 -3.890 43 HG3 GLU 10 2HG GLU 10 -9.598 -6.574 -5.478 44 H LYS 11 H LYS 11 -6.090 -4.618 -5.535 45 HA LYS 11 HA LYS 11 -8.390 -2.832 -5.578 46 HB2 LYS 11 1HB LYS 11 -5.634 -1.856 -4.806 47 HB3 LYS 11 2HB LYS 11 -7.068 -0.859 -5.016 48 HG2 LYS 11 1HG LYS 11 -6.930 -3.066 -2.986 49 HG3 LYS 11 2HG LYS 11 -6.399 -1.418 -2.641 50 HD2 LYS 11 1HD LYS 11 -8.668 -0.629 -3.336 51 HD3 LYS 11 2HD LYS 11 -9.161 -2.320 -3.450 52 HE2 LYS 11 1HE LYS 11 -7.886 -1.395 -0.929 53 HE3 LYS 11 2HE LYS 11 -9.544 -0.892 -1.252 54 HZ1 LYS 11 3HZ LYS 11 -8.687 -3.321 -0.232 55 HZ2 LYS 11 1HZ LYS 11 -9.254 -3.648 -1.792 56 HZ3 LYS 11 2HZ LYS 11 -10.263 -2.888 -0.667 57 HA PRO 12 HA PRO 12 -7.232 -2.372 -9.793 58 HB2 PRO 12 1HB PRO 12 -8.341 0.047 -10.333 59 HB3 PRO 12 2HB PRO 12 -9.299 -1.423 -10.116 60 HG2 PRO 12 1HG PRO 12 -8.739 0.779 -8.167 61 HG3 PRO 12 2HG PRO 12 -10.264 -0.066 -8.492 62 HD2 PRO 12 1HD PRO 12 -8.693 -0.660 -6.367 63 HD3 PRO 12 2HD PRO 12 -9.680 -1.881 -7.197 64 H TYR 13 H TYR 13 -6.331 0.022 -7.434 65 HA TYR 13 HA TYR 13 -4.401 1.233 -9.275 66 HB2 TYR 13 1HB TYR 13 -5.146 2.060 -6.462 67 HB3 TYR 13 2HB TYR 13 -4.121 2.961 -7.574 68 HD1 TYR 13 HD1 TYR 13 -5.088 4.148 -9.474 69 HD2 TYR 13 HD2 TYR 13 -7.552 2.034 -6.725 70 HE1 TYR 13 HE1 TYR 13 -7.063 5.320 -10.353 71 HE2 TYR 13 HE2 TYR 13 -9.535 3.199 -7.597 72 HH TYR 13 HH TYR 13 -9.765 5.698 -8.920 73 H VAL 14 H VAL 14 -2.913 -0.483 -9.369 74 HA VAL 14 HA VAL 14 -1.472 -1.044 -6.862 75 HB VAL 14 HB VAL 14 -1.558 -2.665 -9.410 76 HG11 VAL 14 1HG1 VAL 14 0.385 -3.512 -8.727 77 HG12 VAL 14 2HG1 VAL 14 0.298 -2.652 -7.189 78 HG13 VAL 14 3HG1 VAL 14 -0.494 -4.217 -7.371 79 HG21 VAL 14 3HG2 VAL 14 -2.780 -3.110 -6.690 80 HG22 VAL 14 1HG2 VAL 14 -3.626 -2.874 -8.219 81 HG23 VAL 14 2HG2 VAL 14 -2.688 -4.342 -7.948 82 H CYS 15 H CYS 15 0.355 0.052 -6.642 83 HA CYS 15 HA CYS 15 1.608 1.667 -8.439 84 HB2 CYS 15 1HB CYS 15 2.191 1.600 -6.060 85 HB3 CYS 15 2HB CYS 15 2.944 0.023 -6.278 86 H ASP 16 H ASP 16 3.504 1.490 -9.738 87 HA ASP 16 HA ASP 16 3.836 -1.196 -10.894 88 HB2 ASP 16 1HB ASP 16 4.675 1.366 -12.232 89 HB3 ASP 16 2HB ASP 16 4.331 -0.197 -12.968 90 H TYR 17 H TYR 17 5.493 1.482 -9.421 91 HA TYR 17 HA TYR 17 8.131 0.875 -10.142 92 HB2 TYR 17 1HB TYR 17 7.129 2.932 -8.876 93 HB3 TYR 17 2HB TYR 17 7.467 1.981 -7.434 94 HD1 TYR 17 HD2 TYR 17 9.942 0.918 -7.452 95 HD2 TYR 17 HD1 TYR 17 8.748 4.430 -9.536 96 HE1 TYR 17 HE2 TYR 17 12.279 1.684 -7.489 97 HE2 TYR 17 HE1 TYR 17 11.081 5.205 -9.580 98 HH TYR 17 HH TYR 17 13.212 4.656 -9.172 99 H CYS 18 H CYS 18 6.297 -0.056 -7.234 100 HA CYS 18 HA CYS 18 8.238 -2.237 -6.824 101 HB2 CYS 18 1HB CYS 18 7.753 -2.111 -4.435 102 HB3 CYS 18 2HB CYS 18 8.302 -0.548 -5.029 103 H GLY 19 H GLY 19 4.833 -1.289 -6.552 104 HA2 GLY 19 1HA GLY 19 3.131 -2.768 -7.427 105 HA3 GLY 19 2HA GLY 19 4.123 -4.127 -6.921 106 H LYS 20 H LYS 20 1.996 -1.560 -5.825 107 HA LYS 20 HA LYS 20 1.322 -3.190 -3.493 108 HB2 LYS 20 1HB LYS 20 3.043 -1.450 -2.853 109 HB3 LYS 20 2HB LYS 20 1.843 -0.226 -3.249 110 HG2 LYS 20 1HG LYS 20 0.575 -0.672 -1.412 111 HG3 LYS 20 2HG LYS 20 1.058 -2.369 -1.352 112 HD2 LYS 20 1HD LYS 20 2.130 -1.452 0.496 113 HD3 LYS 20 2HD LYS 20 3.392 -1.442 -0.738 114 HE2 LYS 20 1HE LYS 20 3.558 0.682 0.170 115 HE3 LYS 20 2HE LYS 20 2.538 0.950 -1.243 116 HZ1 LYS 20 3HZ LYS 20 0.742 1.399 0.026 117 HZ2 LYS 20 1HZ LYS 20 1.915 1.840 1.162 118 HZ3 LYS 20 2HZ LYS 20 1.177 0.322 1.255 119 H ALA 21 H ALA 21 -0.810 -3.269 -3.121 120 HA ALA 21 HA ALA 21 -2.583 -1.842 -4.893 121 HB1 ALA 21 3HB ALA 21 -2.695 -4.230 -3.323 122 HB2 ALA 21 1HB ALA 21 -4.089 -3.215 -2.955 123 HB3 ALA 21 2HB ALA 21 -3.765 -3.699 -4.620 124 H PHE 22 H PHE 22 -4.105 -0.311 -4.347 125 HA PHE 22 HA PHE 22 -4.049 0.717 -1.595 126 HB2 PHE 22 1HB PHE 22 -3.754 2.316 -4.139 127 HB3 PHE 22 2HB PHE 22 -4.177 3.042 -2.592 128 HD1 PHE 22 HD2 PHE 22 -2.557 3.080 -0.754 129 HD2 PHE 22 HD1 PHE 22 -1.532 1.586 -4.606 130 HE1 PHE 22 HE2 PHE 22 -0.170 3.247 -0.181 131 HE2 PHE 22 HE1 PHE 22 0.856 1.750 -4.038 132 HZ PHE 22 HZ PHE 22 1.540 2.583 -1.824 133 H GLY 23 H GLY 23 -5.665 1.735 -4.600 134 HA2 GLY 23 1HA GLY 23 -8.022 0.929 -4.893 135 HA3 GLY 23 2HA GLY 23 -8.240 1.355 -3.202 136 H LEU 24 H LEU 24 -6.590 3.785 -3.475 137 HA LEU 24 HA LEU 24 -8.494 5.431 -5.007 138 HB2 LEU 24 1HB LEU 24 -7.333 5.763 -2.290 139 HB3 LEU 24 2HB LEU 24 -7.641 7.210 -3.248 140 HG LEU 24 HG LEU 24 -9.501 6.856 -1.789 141 HD11 LEU 24 1HD1 LEU 24 -9.710 7.045 -4.550 142 HD12 LEU 24 2HD1 LEU 24 -10.960 7.424 -3.366 143 HD13 LEU 24 3HD1 LEU 24 -10.897 5.821 -4.098 144 HD21 LEU 24 3HD2 LEU 24 -10.553 4.870 -1.390 145 HD22 LEU 24 1HD2 LEU 24 -8.932 4.277 -1.751 146 HD23 LEU 24 2HD2 LEU 24 -10.186 4.224 -2.990 147 H SER 25 H SER 25 -7.520 6.158 -6.777 148 HA SER 25 HA SER 25 -4.975 6.166 -7.563 149 HB2 SER 25 1HB SER 25 -6.850 7.054 -8.921 150 HB3 SER 25 2HB SER 25 -6.805 8.544 -7.978 151 HG SER 25 HG SER 25 -5.122 9.177 -9.074 152 H ALA 26 H ALA 26 -6.379 8.849 -5.688 153 HA ALA 26 HA ALA 26 -4.188 10.477 -5.437 154 HB1 ALA 26 3HB ALA 26 -5.811 11.552 -4.350 155 HB2 ALA 26 1HB ALA 26 -6.650 10.052 -3.954 156 HB3 ALA 26 2HB ALA 26 -5.331 10.622 -2.931 157 H GLU 27 H GLU 27 -5.115 7.989 -3.047 158 HA GLU 27 HA GLU 27 -2.911 8.128 -1.413 159 HB2 GLU 27 1HB GLU 27 -4.649 5.797 -2.189 160 HB3 GLU 27 2HB GLU 27 -3.345 5.624 -1.023 161 HG2 GLU 27 1HG GLU 27 -5.322 7.801 -0.611 162 HG3 GLU 27 2HG GLU 27 -5.813 6.142 -0.275 163 H LEU 28 H LEU 28 -3.300 6.099 -4.307 164 HA LEU 28 HA LEU 28 -0.837 4.814 -4.239 165 HB2 LEU 28 1HB LEU 28 -2.390 3.996 -5.773 166 HB3 LEU 28 2HB LEU 28 -2.682 5.589 -6.467 167 HG LEU 28 HG LEU 28 -0.411 5.503 -7.477 168 HD11 LEU 28 1HD1 LEU 28 0.705 3.981 -6.015 169 HD12 LEU 28 2HD1 LEU 28 0.656 3.254 -7.620 170 HD13 LEU 28 3HD1 LEU 28 -0.458 2.703 -6.369 171 HD21 LEU 28 3HD2 LEU 28 -2.230 3.213 -8.219 172 HD22 LEU 28 1HD2 LEU 28 -1.007 3.954 -9.251 173 HD23 LEU 28 2HD2 LEU 28 -2.417 4.886 -8.748 174 H VAL 29 H VAL 29 -1.719 7.895 -5.769 175 HA VAL 29 HA VAL 29 0.694 8.491 -6.998 176 HB VAL 29 HB VAL 29 -1.228 10.422 -5.692 177 HG11 VAL 29 1HG1 VAL 29 1.256 11.059 -6.469 178 HG12 VAL 29 2HG1 VAL 29 0.416 11.227 -8.012 179 HG13 VAL 29 3HG1 VAL 29 -0.112 12.162 -6.612 180 HG21 VAL 29 3HG2 VAL 29 -2.455 10.447 -7.638 181 HG22 VAL 29 1HG2 VAL 29 -1.104 9.887 -8.624 182 HG23 VAL 29 2HG2 VAL 29 -1.961 8.755 -7.578 183 H ARG 30 H ARG 30 -0.381 9.509 -3.752 184 HA ARG 30 HA ARG 30 1.943 10.807 -2.969 185 HB2 ARG 30 1HB ARG 30 -0.075 9.278 -1.322 186 HB3 ARG 30 2HB ARG 30 1.198 10.272 -0.625 187 HG2 ARG 30 1HG ARG 30 0.277 12.228 -1.811 188 HG3 ARG 30 2HG ARG 30 -1.037 11.213 -2.410 189 HD2 ARG 30 1HD ARG 30 -1.828 10.816 -0.183 190 HD3 ARG 30 2HD ARG 30 -0.420 11.620 0.511 191 HE ARG 30 HE ARG 30 -2.799 12.862 -0.464 192 HH11 ARG 30 1HH1 ARG 30 0.629 13.298 -0.038 193 HH12 ARG 30 2HH1 ARG 30 0.533 15.026 0.025 194 HH21 ARG 30 1HH2 ARG 30 -2.938 15.137 -0.383 195 HH22 ARG 30 2HH2 ARG 30 -1.496 16.072 -0.171 196 H HIS 31 H HIS 31 1.374 7.464 -3.431 197 HA HIS 31 HA HIS 31 3.592 6.625 -1.749 198 HB2 HIS 31 1HB HIS 31 1.894 5.039 -1.666 199 HB3 HIS 31 2HB HIS 31 1.513 5.208 -3.377 200 HD1 HIS 31 HD1 HIS 31 4.082 3.643 -1.094 201 HD2 HIS 31 HD2 HIS 31 2.790 3.432 -5.037 202 HE1 HIS 31 HE1 HIS 31 5.268 1.659 -2.085 203 H GLN 32 H GLN 32 2.735 6.335 -5.201 204 HA GLN 32 HA GLN 32 5.049 5.291 -6.199 205 HB2 GLN 32 1HB GLN 32 3.043 7.202 -7.305 206 HB3 GLN 32 2HB GLN 32 4.516 6.913 -8.222 207 HG2 GLN 32 1HG GLN 32 3.009 4.554 -7.248 208 HG3 GLN 32 2HG GLN 32 2.325 5.482 -8.582 209 HE21 GLN 32 1HE2 GLN 32 2.615 3.698 -9.959 210 HE22 GLN 32 2HE2 GLN 32 4.171 3.294 -10.591 211 H ARG 33 H ARG 33 4.595 8.418 -4.830 212 HA ARG 33 HA ARG 33 6.881 9.656 -6.027 213 HB2 ARG 33 1HB ARG 33 6.315 11.535 -4.830 214 HB3 ARG 33 2HB ARG 33 4.761 10.713 -4.878 215 HG2 ARG 33 1HG ARG 33 5.366 9.724 -2.629 216 HG3 ARG 33 2HG ARG 33 6.702 10.877 -2.595 217 HD2 ARG 33 1HD ARG 33 3.978 11.900 -3.202 218 HD3 ARG 33 2HD ARG 33 4.338 11.436 -1.539 219 HE ARG 33 HE ARG 33 6.423 13.021 -2.184 220 HH11 ARG 33 1HH1 ARG 33 2.974 13.416 -2.441 221 HH12 ARG 33 2HH1 ARG 33 3.025 15.135 -2.237 222 HH21 ARG 33 1HH2 ARG 33 6.503 15.284 -1.914 223 HH22 ARG 33 2HH2 ARG 33 5.032 16.197 -1.939 224 H ILE 34 H ILE 34 6.244 7.901 -3.047 225 HA ILE 34 HA ILE 34 8.487 8.469 -1.561 226 HB ILE 34 HB ILE 34 8.170 6.442 -0.395 227 HG12 ILE 34 1HG1 ILE 34 6.458 4.765 -1.623 228 HG13 ILE 34 2HG1 ILE 34 7.246 5.455 -3.038 229 HG21 ILE 34 1HG2 ILE 34 6.227 7.209 0.351 230 HG22 ILE 34 2HG2 ILE 34 5.936 8.029 -1.182 231 HG23 ILE 34 3HG2 ILE 34 5.406 6.362 -0.959 232 HD11 ILE 34 3HD1 ILE 34 9.234 4.468 -2.581 233 HD12 ILE 34 1HD1 ILE 34 8.979 4.501 -0.836 234 HD13 ILE 34 2HD1 ILE 34 8.158 3.293 -1.825 235 H HIS 35 H HIS 35 8.233 6.562 -4.457 236 HA HIS 35 HA HIS 35 10.741 5.225 -4.204 237 HB2 HIS 35 1HB HIS 35 9.112 5.781 -6.693 238 HB3 HIS 35 2HB HIS 35 10.424 4.613 -6.554 239 HD1 HIS 35 HD1 HIS 35 9.798 2.953 -4.228 240 HD2 HIS 35 HD2 HIS 35 6.788 4.426 -6.684 241 HE1 HIS 35 HE1 HIS 35 7.825 1.439 -3.855 242 H THR 36 H THR 36 9.714 8.317 -5.428 243 HA THR 36 HA THR 36 12.523 8.988 -5.962 244 HB THR 36 HB THR 36 11.552 8.603 -8.148 245 HG1 THR 36 HG1 THR 36 11.905 11.346 -7.471 246 HG21 THR 36 3HG2 THR 36 9.174 9.197 -7.195 247 HG22 THR 36 1HG2 THR 36 9.546 9.448 -8.900 248 HG23 THR 36 2HG2 THR 36 9.577 10.810 -7.781 249 H GLY 37 H GLY 37 12.990 10.462 -4.457 250 HA2 GLY 37 1HA GLY 37 12.723 12.922 -4.100 251 HA3 GLY 37 2HA GLY 37 11.003 12.592 -3.953 252 H GLU 38 H GLU 38 14.150 11.898 -2.480 253 HA GLU 38 HA GLU 38 12.832 11.173 0.023 254 HB2 GLU 38 1HB GLU 38 15.011 10.432 0.771 255 HB3 GLU 38 2HB GLU 38 14.684 9.766 -0.823 256 HG2 GLU 38 1HG GLU 38 16.130 11.381 -1.855 257 HG3 GLU 38 2HG GLU 38 16.365 12.209 -0.316 258 H LYS 39 H LYS 39 13.283 12.213 1.997 259 HA LYS 39 HA LYS 39 13.775 15.056 1.715 260 HB2 LYS 39 1HB LYS 39 12.856 13.318 3.998 261 HB3 LYS 39 2HB LYS 39 13.243 15.019 4.221 262 HG2 LYS 39 1HG LYS 39 11.000 15.167 3.875 263 HG3 LYS 39 2HG LYS 39 11.570 15.317 2.211 264 HD2 LYS 39 1HD LYS 39 11.122 12.989 1.794 265 HD3 LYS 39 2HD LYS 39 10.718 12.722 3.492 266 HE2 LYS 39 1HE LYS 39 8.832 14.307 3.244 267 HE3 LYS 39 2HE LYS 39 9.211 14.447 1.528 268 HZ1 LYS 39 3HZ LYS 39 9.020 11.806 1.782 269 HZ2 LYS 39 1HZ LYS 39 7.713 12.798 1.368 270 HZ3 LYS 39 2HZ LYS 39 7.914 12.288 2.968 271 HA PRO 40 HA PRO 40 17.988 14.974 2.985 272 HB2 PRO 40 1HB PRO 40 18.200 17.502 3.954 273 HB3 PRO 40 2HB PRO 40 18.104 17.140 2.226 274 HG2 PRO 40 1HG PRO 40 15.948 18.048 4.095 275 HG3 PRO 40 2HG PRO 40 16.294 18.584 2.440 276 HD2 PRO 40 1HD PRO 40 14.327 16.815 3.018 277 HD3 PRO 40 2HD PRO 40 15.240 16.764 1.497 278 H SER 41 H SER 41 17.760 13.431 4.692 279 HA SER 41 HA SER 41 16.846 14.071 7.281 280 HB2 SER 41 1HB SER 41 17.800 11.971 7.969 281 HB3 SER 41 2HB SER 41 17.131 11.750 6.352 282 HG SER 41 HG SER 41 19.851 12.389 6.808 283 H GLY 42 H GLY 42 17.957 14.573 9.176 284 HA2 GLY 42 1HA GLY 42 19.840 15.148 10.466 285 HA3 GLY 42 2HA GLY 42 20.808 15.177 8.999 286 HA PRO 43 HA PRO 43 19.394 19.505 10.426 287 HB2 PRO 43 1HB PRO 43 21.710 20.339 11.572 288 HB3 PRO 43 2HB PRO 43 20.424 19.535 12.480 289 HG2 PRO 43 1HG PRO 43 22.960 18.393 11.371 290 HG3 PRO 43 2HG PRO 43 22.203 18.113 12.950 291 HD2 PRO 43 1HD PRO 43 21.982 16.362 10.897 292 HD3 PRO 43 2HD PRO 43 20.695 16.593 12.099 293 H SER 44 H SER 44 21.477 17.987 8.378 294 HA SER 44 HA SER 44 23.347 19.595 7.372 295 HB2 SER 44 1HB SER 44 22.919 18.720 5.171 296 HB3 SER 44 2HB SER 44 22.526 17.454 6.335 297 HG SER 44 HG SER 44 20.958 17.915 4.571 298 H SER 45 H SER 45 23.559 21.600 6.616 299 HA SER 45 HA SER 45 21.278 23.343 6.544 300 HB2 SER 45 1HB SER 45 22.944 25.098 5.984 301 HB3 SER 45 2HB SER 45 23.395 24.172 7.416 302 HG SER 45 HG SER 45 24.338 23.215 4.991 303 H GLY 46 H GLY 46 19.925 23.046 4.862 304 HA2 GLY 46 1HA GLY 46 20.474 24.042 2.340 305 HA3 GLY 46 2HA GLY 46 20.780 22.314 2.247 Start of MODEL 19 1 H1 GLY 1 H GLY 1 1.698 -13.001 8.616 2 HA2 GLY 1 1HA GLY 1 -0.866 -13.906 9.108 3 HA3 GLY 1 2HA GLY 1 -0.721 -12.397 9.997 4 H SER 2 H SER 2 -0.085 -13.740 6.760 5 HA SER 2 HA SER 2 -1.169 -11.246 5.631 6 HB2 SER 2 1HB SER 2 0.492 -11.281 3.874 7 HB3 SER 2 2HB SER 2 1.323 -11.348 5.428 8 HG SER 2 HG SER 2 1.020 -13.806 4.912 9 H SER 3 H SER 3 -2.888 -11.598 4.407 10 HA SER 3 HA SER 3 -3.036 -13.621 2.434 11 HB2 SER 3 1HB SER 3 -4.267 -14.179 5.091 12 HB3 SER 3 2HB SER 3 -5.180 -14.640 3.654 13 HG SER 3 HG SER 3 -2.631 -15.523 4.489 14 H GLY 4 H GLY 4 -5.222 -13.681 1.388 15 HA2 GLY 4 1HA GLY 4 -6.221 -10.970 1.199 16 HA3 GLY 4 2HA GLY 4 -6.679 -12.328 0.180 17 H SER 5 H SER 5 -6.789 -12.257 3.702 18 HA SER 5 HA SER 5 -9.242 -13.428 4.006 19 HB2 SER 5 1HB SER 5 -9.333 -12.336 6.246 20 HB3 SER 5 2HB SER 5 -7.767 -13.068 5.899 21 HG SER 5 HG SER 5 -7.326 -10.773 5.070 22 H SER 6 H SER 6 -8.594 -9.931 3.879 23 HA SER 6 HA SER 6 -11.130 -8.945 4.227 24 HB2 SER 6 1HB SER 6 -8.904 -7.960 2.439 25 HB3 SER 6 2HB SER 6 -10.389 -7.047 2.705 26 HG SER 6 HG SER 6 -8.694 -6.445 4.144 27 H GLY 7 H GLY 7 -12.919 -8.582 2.963 28 HA2 GLY 7 1HA GLY 7 -13.470 -10.430 0.907 29 HA3 GLY 7 2HA GLY 7 -14.458 -9.037 1.322 30 H SER 8 H SER 8 -13.752 -6.928 0.444 31 HA SER 8 HA SER 8 -13.365 -7.098 -2.345 32 HB2 SER 8 1HB SER 8 -13.296 -4.650 -2.299 33 HB3 SER 8 2HB SER 8 -14.588 -5.248 -1.257 34 HG SER 8 HG SER 8 -13.374 -4.778 0.521 35 H GLY 9 H GLY 9 -11.560 -7.361 -3.471 36 HA2 GLY 9 1HA GLY 9 -9.049 -6.256 -2.421 37 HA3 GLY 9 2HA GLY 9 -9.109 -7.963 -2.836 38 H GLU 10 H GLU 10 -7.361 -7.423 -4.320 39 HA GLU 10 HA GLU 10 -6.498 -6.909 -6.367 40 HB2 GLU 10 1HB GLU 10 -9.356 -7.440 -7.198 41 HB3 GLU 10 2HB GLU 10 -7.980 -7.378 -8.289 42 HG2 GLU 10 1HG GLU 10 -7.035 -9.334 -7.364 43 HG3 GLU 10 2HG GLU 10 -8.145 -9.307 -5.995 44 H LYS 11 H LYS 11 -6.912 -4.649 -4.980 45 HA LYS 11 HA LYS 11 -8.581 -2.682 -5.900 46 HB2 LYS 11 1HB LYS 11 -5.672 -2.297 -5.172 47 HB3 LYS 11 2HB LYS 11 -6.924 -1.063 -5.144 48 HG2 LYS 11 1HG LYS 11 -6.971 -3.541 -3.438 49 HG3 LYS 11 2HG LYS 11 -6.323 -1.985 -2.912 50 HD2 LYS 11 1HD LYS 11 -8.450 -1.779 -2.117 51 HD3 LYS 11 2HD LYS 11 -8.698 -1.142 -3.744 52 HE2 LYS 11 1HE LYS 11 -10.411 -2.642 -3.674 53 HE3 LYS 11 2HE LYS 11 -9.137 -3.701 -4.274 54 HZ1 LYS 11 3HZ LYS 11 -10.091 -3.469 -1.474 55 HZ2 LYS 11 1HZ LYS 11 -8.732 -4.364 -1.938 56 HZ3 LYS 11 2HZ LYS 11 -10.265 -4.799 -2.504 57 HA PRO 12 HA PRO 12 -7.505 -1.912 -10.098 58 HB2 PRO 12 1HB PRO 12 -8.412 0.638 -10.317 59 HB3 PRO 12 2HB PRO 12 -9.489 -0.761 -10.239 60 HG2 PRO 12 1HG PRO 12 -8.693 1.139 -8.068 61 HG3 PRO 12 2HG PRO 12 -10.293 0.469 -8.437 62 HD2 PRO 12 1HD PRO 12 -8.731 -0.502 -6.450 63 HD3 PRO 12 2HD PRO 12 -9.839 -1.529 -7.382 64 H TYR 13 H TYR 13 -6.605 0.515 -7.676 65 HA TYR 13 HA TYR 13 -4.451 1.487 -9.388 66 HB2 TYR 13 1HB TYR 13 -5.174 2.452 -6.620 67 HB3 TYR 13 2HB TYR 13 -4.211 3.290 -7.832 68 HD1 TYR 13 HD1 TYR 13 -5.313 4.242 -9.842 69 HD2 TYR 13 HD2 TYR 13 -7.558 2.558 -6.644 70 HE1 TYR 13 HE1 TYR 13 -7.333 5.374 -10.672 71 HE2 TYR 13 HE2 TYR 13 -9.584 3.684 -7.465 72 HH TYR 13 HH TYR 13 -9.504 6.142 -9.794 73 H VAL 14 H VAL 14 -2.872 -0.048 -9.388 74 HA VAL 14 HA VAL 14 -1.632 -0.637 -6.780 75 HB VAL 14 HB VAL 14 -2.674 -2.673 -7.528 76 HG11 VAL 14 1HG1 VAL 14 -2.179 -3.696 -9.679 77 HG12 VAL 14 2HG1 VAL 14 -2.881 -2.092 -9.903 78 HG13 VAL 14 3HG1 VAL 14 -1.145 -2.334 -10.106 79 HG21 VAL 14 3HG2 VAL 14 0.220 -2.387 -7.380 80 HG22 VAL 14 1HG2 VAL 14 -0.844 -3.559 -6.603 81 HG23 VAL 14 2HG2 VAL 14 -0.285 -3.833 -8.253 82 H CYS 15 H CYS 15 0.353 0.151 -6.633 83 HA CYS 15 HA CYS 15 1.723 1.383 -8.742 84 HB2 CYS 15 1HB CYS 15 2.145 1.954 -6.406 85 HB3 CYS 15 2HB CYS 15 2.793 0.344 -6.109 86 H ASP 16 H ASP 16 3.192 0.701 -10.196 87 HA ASP 16 HA ASP 16 3.625 -2.168 -10.415 88 HB2 ASP 16 1HB ASP 16 2.941 -0.633 -12.356 89 HB3 ASP 16 2HB ASP 16 4.611 -0.074 -12.343 90 H TYR 17 H TYR 17 5.413 0.773 -9.782 91 HA TYR 17 HA TYR 17 8.016 -0.011 -10.178 92 HB2 TYR 17 1HB TYR 17 7.051 2.239 -9.322 93 HB3 TYR 17 2HB TYR 17 7.251 1.540 -7.719 94 HD1 TYR 17 HD2 TYR 17 9.744 0.192 -7.726 95 HD2 TYR 17 HD1 TYR 17 8.702 3.786 -9.751 96 HE1 TYR 17 HE2 TYR 17 12.107 0.875 -7.719 97 HE2 TYR 17 HE1 TYR 17 11.062 4.478 -9.751 98 HH TYR 17 HH TYR 17 13.576 2.432 -8.291 99 H CYS 18 H CYS 18 6.208 -0.324 -7.117 100 HA CYS 18 HA CYS 18 8.161 -2.331 -6.238 101 HB2 CYS 18 1HB CYS 18 7.215 -1.975 -3.984 102 HB3 CYS 18 2HB CYS 18 7.823 -0.481 -4.691 103 H GLY 19 H GLY 19 4.652 -1.780 -6.430 104 HA2 GLY 19 1HA GLY 19 3.322 -3.612 -7.396 105 HA3 GLY 19 2HA GLY 19 4.313 -4.715 -6.453 106 H LYS 20 H LYS 20 2.913 -1.658 -5.372 107 HA LYS 20 HA LYS 20 1.553 -3.117 -3.230 108 HB2 LYS 20 1HB LYS 20 2.559 -0.340 -3.579 109 HB3 LYS 20 2HB LYS 20 1.151 -0.563 -2.549 110 HG2 LYS 20 1HG LYS 20 2.402 -2.150 -1.178 111 HG3 LYS 20 2HG LYS 20 3.815 -1.930 -2.213 112 HD2 LYS 20 1HD LYS 20 4.327 -0.443 -0.558 113 HD3 LYS 20 2HD LYS 20 3.396 0.617 -1.618 114 HE2 LYS 20 1HE LYS 20 1.368 -0.154 -0.213 115 HE3 LYS 20 2HE LYS 20 2.578 -0.675 0.959 116 HZ1 LYS 20 3HZ LYS 20 1.587 1.918 0.491 117 HZ2 LYS 20 1HZ LYS 20 3.250 1.906 0.178 118 HZ3 LYS 20 2HZ LYS 20 2.669 1.400 1.683 119 H ALA 21 H ALA 21 -0.642 -2.868 -2.788 120 HA ALA 21 HA ALA 21 -2.242 -2.040 -5.097 121 HB1 ALA 21 3HB ALA 21 -3.176 -3.564 -2.674 122 HB2 ALA 21 1HB ALA 21 -3.998 -3.391 -4.225 123 HB3 ALA 21 2HB ALA 21 -2.509 -4.330 -4.116 124 H PHE 22 H PHE 22 -3.844 -0.512 -4.983 125 HA PHE 22 HA PHE 22 -4.383 0.788 -2.427 126 HB2 PHE 22 1HB PHE 22 -3.569 2.396 -4.852 127 HB3 PHE 22 2HB PHE 22 -3.893 3.000 -3.231 128 HD1 PHE 22 HD1 PHE 22 -1.500 1.234 -5.362 129 HD2 PHE 22 HD2 PHE 22 -2.260 2.794 -1.476 130 HE1 PHE 22 HE1 PHE 22 0.885 0.999 -4.805 131 HE2 PHE 22 HE2 PHE 22 0.123 2.563 -0.913 132 HZ PHE 22 HZ PHE 22 1.700 1.666 -2.579 133 H GLY 23 H GLY 23 -6.440 1.512 -2.237 134 HA2 GLY 23 1HA GLY 23 -8.268 0.859 -4.394 135 HA3 GLY 23 2HA GLY 23 -8.706 1.363 -2.768 136 H LEU 24 H LEU 24 -6.890 3.715 -2.950 137 HA LEU 24 HA LEU 24 -8.672 5.399 -4.573 138 HB2 LEU 24 1HB LEU 24 -7.084 5.911 -2.084 139 HB3 LEU 24 2HB LEU 24 -7.625 7.243 -3.103 140 HG LEU 24 HG LEU 24 -9.501 5.224 -1.887 141 HD11 LEU 24 1HD1 LEU 24 -9.926 6.715 -0.108 142 HD12 LEU 24 2HD1 LEU 24 -8.955 7.990 -0.844 143 HD13 LEU 24 3HD1 LEU 24 -8.172 6.549 -0.196 144 HD21 LEU 24 3HD2 LEU 24 -10.114 8.005 -2.835 145 HD22 LEU 24 1HD2 LEU 24 -11.223 6.666 -2.538 146 HD23 LEU 24 2HD2 LEU 24 -10.142 6.622 -3.931 147 H SER 25 H SER 25 -7.891 6.463 -6.276 148 HA SER 25 HA SER 25 -5.436 5.968 -7.417 149 HB2 SER 25 1HB SER 25 -7.206 6.938 -8.730 150 HB3 SER 25 2HB SER 25 -7.231 8.384 -7.721 151 HG SER 25 HG SER 25 -4.814 7.718 -8.931 152 H ALA 26 H ALA 26 -6.356 8.845 -5.529 153 HA ALA 26 HA ALA 26 -3.937 10.187 -5.589 154 HB1 ALA 26 3HB ALA 26 -6.119 11.020 -4.658 155 HB2 ALA 26 1HB ALA 26 -5.755 10.110 -3.192 156 HB3 ALA 26 2HB ALA 26 -4.690 11.419 -3.705 157 H GLU 27 H GLU 27 -5.018 7.658 -3.352 158 HA GLU 27 HA GLU 27 -2.871 7.703 -1.584 159 HB2 GLU 27 1HB GLU 27 -4.776 5.561 -2.460 160 HB3 GLU 27 2HB GLU 27 -3.439 5.157 -1.393 161 HG2 GLU 27 1HG GLU 27 -5.719 5.733 -0.363 162 HG3 GLU 27 2HG GLU 27 -4.266 6.433 0.347 163 H LEU 28 H LEU 28 -3.183 6.198 -4.742 164 HA LEU 28 HA LEU 28 -0.745 4.716 -4.577 165 HB2 LEU 28 1HB LEU 28 -2.317 3.862 -6.078 166 HB3 LEU 28 2HB LEU 28 -2.623 5.442 -6.797 167 HG LEU 28 HG LEU 28 -0.377 5.353 -7.840 168 HD11 LEU 28 1HD1 LEU 28 0.821 3.920 -6.379 169 HD12 LEU 28 2HD1 LEU 28 0.707 3.089 -7.931 170 HD13 LEU 28 3HD1 LEU 28 -0.344 2.613 -6.597 171 HD21 LEU 28 3HD2 LEU 28 -2.192 3.027 -8.469 172 HD22 LEU 28 1HD2 LEU 28 -0.954 3.687 -9.537 173 HD23 LEU 28 2HD2 LEU 28 -2.351 4.669 -9.093 174 H VAL 29 H VAL 29 -1.695 7.746 -6.173 175 HA VAL 29 HA VAL 29 0.770 8.335 -7.357 176 HB VAL 29 HB VAL 29 -1.383 10.207 -6.368 177 HG11 VAL 29 1HG1 VAL 29 0.797 11.341 -6.551 178 HG12 VAL 29 2HG1 VAL 29 0.913 10.809 -8.230 179 HG13 VAL 29 3HG1 VAL 29 -0.366 11.921 -7.743 180 HG21 VAL 29 3HG2 VAL 29 -1.028 9.945 -9.232 181 HG22 VAL 29 1HG2 VAL 29 -1.388 8.397 -8.468 182 HG23 VAL 29 2HG2 VAL 29 -2.485 9.762 -8.255 183 H ARG 30 H ARG 30 -0.559 9.440 -4.241 184 HA ARG 30 HA ARG 30 1.655 10.941 -3.431 185 HB2 ARG 30 1HB ARG 30 0.698 10.954 -1.264 186 HB3 ARG 30 2HB ARG 30 -0.655 10.896 -2.386 187 HG2 ARG 30 1HG ARG 30 -0.789 8.448 -2.023 188 HG3 ARG 30 2HG ARG 30 0.477 8.601 -0.803 189 HD2 ARG 30 1HD ARG 30 -1.752 8.551 0.208 190 HD3 ARG 30 2HD ARG 30 -0.937 10.087 0.503 191 HE ARG 30 HE ARG 30 -3.309 9.646 -1.095 192 HH11 ARG 30 1HH1 ARG 30 -0.695 11.797 -0.284 193 HH12 ARG 30 2HH1 ARG 30 -1.518 13.217 -0.839 194 HH21 ARG 30 1HH2 ARG 30 -4.403 11.509 -1.829 195 HH22 ARG 30 2HH2 ARG 30 -3.627 13.052 -1.717 196 H HIS 31 H HIS 31 1.071 7.512 -3.380 197 HA HIS 31 HA HIS 31 3.129 6.847 -1.522 198 HB2 HIS 31 1HB HIS 31 1.635 5.113 -1.672 199 HB3 HIS 31 2HB HIS 31 1.366 5.350 -3.396 200 HD1 HIS 31 HD1 HIS 31 3.659 3.642 -0.976 201 HD2 HIS 31 HD2 HIS 31 3.058 3.908 -5.078 202 HE1 HIS 31 HE1 HIS 31 5.077 1.826 -1.982 203 H GLN 32 H GLN 32 2.919 6.761 -5.071 204 HA GLN 32 HA GLN 32 5.391 5.735 -5.685 205 HB2 GLN 32 1HB GLN 32 3.950 7.972 -7.120 206 HB3 GLN 32 2HB GLN 32 5.247 6.997 -7.798 207 HG2 GLN 32 1HG GLN 32 2.862 5.587 -6.742 208 HG3 GLN 32 2HG GLN 32 2.700 6.472 -8.258 209 HE21 GLN 32 1HE2 GLN 32 2.257 3.969 -8.590 210 HE22 GLN 32 2HE2 GLN 32 3.602 3.112 -9.254 211 H ARG 33 H ARG 33 4.695 8.680 -4.121 212 HA ARG 33 HA ARG 33 6.764 10.352 -4.878 213 HB2 ARG 33 1HB ARG 33 5.358 9.963 -2.247 214 HB3 ARG 33 2HB ARG 33 6.626 11.166 -2.438 215 HG2 ARG 33 1HG ARG 33 5.163 11.899 -4.497 216 HG3 ARG 33 2HG ARG 33 3.885 11.097 -3.580 217 HD2 ARG 33 1HD ARG 33 4.232 12.528 -1.704 218 HD3 ARG 33 2HD ARG 33 5.700 13.198 -2.414 219 HE ARG 33 HE ARG 33 3.388 13.622 -4.046 220 HH11 ARG 33 1HH1 ARG 33 5.174 14.812 -1.305 221 HH12 ARG 33 2HH1 ARG 33 4.592 16.436 -1.466 222 HH21 ARG 33 1HH2 ARG 33 2.615 15.756 -4.268 223 HH22 ARG 33 2HH2 ARG 33 3.136 16.972 -3.151 224 H ILE 34 H ILE 34 6.806 7.606 -2.682 225 HA ILE 34 HA ILE 34 9.384 8.037 -1.610 226 HB ILE 34 HB ILE 34 9.194 5.986 -0.590 227 HG12 ILE 34 1HG1 ILE 34 9.224 4.662 -2.666 228 HG13 ILE 34 2HG1 ILE 34 8.035 4.043 -1.525 229 HG21 ILE 34 1HG2 ILE 34 6.983 7.526 -0.585 230 HG22 ILE 34 2HG2 ILE 34 6.303 6.000 -1.148 231 HG23 ILE 34 3HG2 ILE 34 7.165 6.067 0.389 232 HD11 ILE 34 3HD1 ILE 34 7.455 4.292 -4.052 233 HD12 ILE 34 1HD1 ILE 34 6.261 4.693 -2.817 234 HD13 ILE 34 2HD1 ILE 34 7.171 5.977 -3.615 235 H HIS 35 H HIS 35 8.342 6.993 -4.682 236 HA HIS 35 HA HIS 35 10.809 5.577 -5.294 237 HB2 HIS 35 1HB HIS 35 8.353 6.180 -6.949 238 HB3 HIS 35 2HB HIS 35 9.756 5.308 -7.560 239 HD1 HIS 35 HD1 HIS 35 10.241 3.512 -5.052 240 HD2 HIS 35 HD2 HIS 35 6.565 4.106 -6.894 241 HE1 HIS 35 HE1 HIS 35 8.850 1.509 -4.438 242 H THR 36 H THR 36 9.896 8.732 -5.120 243 HA THR 36 HA THR 36 11.897 9.523 -7.131 244 HB THR 36 HB THR 36 10.608 11.550 -7.616 245 HG1 THR 36 HG1 THR 36 9.431 11.204 -5.421 246 HG21 THR 36 3HG2 THR 36 8.610 10.413 -8.707 247 HG22 THR 36 1HG2 THR 36 9.198 8.916 -7.984 248 HG23 THR 36 2HG2 THR 36 10.202 9.791 -9.140 249 H GLY 37 H GLY 37 13.473 10.815 -6.400 250 HA2 GLY 37 1HA GLY 37 14.285 12.664 -5.124 251 HA3 GLY 37 2HA GLY 37 13.007 12.375 -3.953 252 H GLU 38 H GLU 38 13.183 10.432 -2.612 253 HA GLU 38 HA GLU 38 15.647 10.240 -1.338 254 HB2 GLU 38 1HB GLU 38 13.258 8.405 -1.358 255 HB3 GLU 38 2HB GLU 38 14.672 8.085 -0.364 256 HG2 GLU 38 1HG GLU 38 14.355 10.114 0.858 257 HG3 GLU 38 2HG GLU 38 13.065 10.623 -0.230 258 H LYS 39 H LYS 39 17.453 9.113 -1.690 259 HA LYS 39 HA LYS 39 17.372 6.870 -3.589 260 HB2 LYS 39 1HB LYS 39 19.256 9.219 -3.581 261 HB3 LYS 39 2HB LYS 39 19.679 7.696 -4.352 262 HG2 LYS 39 1HG LYS 39 17.451 7.973 -5.617 263 HG3 LYS 39 2HG LYS 39 17.547 9.657 -5.097 264 HD2 LYS 39 1HD LYS 39 18.591 9.712 -7.165 265 HD3 LYS 39 2HD LYS 39 19.955 9.553 -6.057 266 HE2 LYS 39 1HE LYS 39 19.596 6.996 -6.440 267 HE3 LYS 39 2HE LYS 39 18.750 7.526 -7.893 268 HZ1 LYS 39 3HZ LYS 39 20.789 8.803 -8.466 269 HZ2 LYS 39 1HZ LYS 39 21.005 7.125 -8.463 270 HZ3 LYS 39 2HZ LYS 39 21.578 8.053 -7.171 271 HA PRO 40 HA PRO 40 19.601 4.699 -0.476 272 HB2 PRO 40 1HB PRO 40 20.736 2.773 -2.016 273 HB3 PRO 40 2HB PRO 40 19.017 2.784 -1.603 274 HG2 PRO 40 1HG PRO 40 20.368 3.695 -4.115 275 HG3 PRO 40 2HG PRO 40 18.877 2.754 -3.924 276 HD2 PRO 40 1HD PRO 40 18.867 5.412 -4.445 277 HD3 PRO 40 2HD PRO 40 17.607 4.624 -3.474 278 H SER 41 H SER 41 21.197 6.014 -3.281 279 HA SER 41 HA SER 41 23.505 6.729 -1.760 280 HB2 SER 41 1HB SER 41 23.898 4.278 -2.330 281 HB3 SER 41 2HB SER 41 24.015 4.785 -4.014 282 HG SER 41 HG SER 41 26.025 5.155 -3.533 283 H GLY 42 H GLY 42 25.309 7.464 -3.495 284 HA2 GLY 42 1HA GLY 42 24.118 9.620 -4.899 285 HA3 GLY 42 2HA GLY 42 25.807 9.140 -4.986 286 HA PRO 43 HA PRO 43 23.400 8.146 -8.960 287 HB2 PRO 43 1HB PRO 43 24.463 10.083 -10.538 288 HB3 PRO 43 2HB PRO 43 22.983 10.313 -9.600 289 HG2 PRO 43 1HG PRO 43 25.779 11.176 -8.969 290 HG3 PRO 43 2HG PRO 43 24.261 12.073 -8.778 291 HD2 PRO 43 1HD PRO 43 25.499 10.849 -6.705 292 HD3 PRO 43 2HD PRO 43 23.734 11.010 -6.803 293 H SER 44 H SER 44 24.546 6.297 -9.329 294 HA SER 44 HA SER 44 27.298 6.003 -9.485 295 HB2 SER 44 1HB SER 44 25.208 4.422 -11.003 296 HB3 SER 44 2HB SER 44 26.861 3.903 -10.674 297 HG SER 44 HG SER 44 26.367 3.898 -8.468 298 H SER 45 H SER 45 25.033 6.279 -12.229 299 HA SER 45 HA SER 45 27.109 6.574 -14.153 300 HB2 SER 45 1HB SER 45 24.126 6.863 -14.188 301 HB3 SER 45 2HB SER 45 25.068 7.459 -15.555 302 HG SER 45 HG SER 45 25.216 4.824 -14.511 303 H GLY 46 H GLY 46 28.459 8.269 -13.853 304 HA2 GLY 46 1HA GLY 46 28.658 10.593 -14.691 305 HA3 GLY 46 2HA GLY 46 27.215 10.949 -13.752 Start of MODEL 20 1 H1 GLY 1 H GLY 1 -3.468 -26.920 4.981 2 HA2 GLY 1 1HA GLY 1 -4.791 -26.430 7.522 3 HA3 GLY 1 2HA GLY 1 -3.232 -25.645 7.319 4 H SER 2 H SER 2 -2.990 -24.044 5.694 5 HA SER 2 HA SER 2 -5.132 -22.270 5.472 6 HB2 SER 2 1HB SER 2 -3.730 -20.948 4.080 7 HB3 SER 2 2HB SER 2 -2.645 -21.772 5.199 8 HG SER 2 HG SER 2 -1.762 -22.048 3.210 9 H SER 3 H SER 3 -6.435 -21.654 3.712 10 HA SER 3 HA SER 3 -6.614 -23.586 1.504 11 HB2 SER 3 1HB SER 3 -8.860 -22.633 3.282 12 HB3 SER 3 2HB SER 3 -9.148 -23.332 1.689 13 HG SER 3 HG SER 3 -7.959 -25.192 2.451 14 H GLY 4 H GLY 4 -5.341 -21.120 1.361 15 HA2 GLY 4 1HA GLY 4 -5.230 -19.376 -0.144 16 HA3 GLY 4 2HA GLY 4 -6.756 -19.928 -0.818 17 H SER 5 H SER 5 -5.304 -17.393 0.650 18 HA SER 5 HA SER 5 -7.060 -16.487 2.597 19 HB2 SER 5 1HB SER 5 -4.937 -15.377 2.182 20 HB3 SER 5 2HB SER 5 -5.475 -14.883 0.577 21 HG SER 5 HG SER 5 -5.677 -13.229 2.197 22 H SER 6 H SER 6 -9.152 -16.053 2.524 23 HA SER 6 HA SER 6 -10.525 -15.772 0.007 24 HB2 SER 6 1HB SER 6 -11.361 -15.959 2.878 25 HB3 SER 6 2HB SER 6 -12.513 -15.370 1.680 26 HG SER 6 HG SER 6 -11.769 -17.889 2.190 27 H GLY 7 H GLY 7 -9.878 -13.707 2.820 28 HA2 GLY 7 1HA GLY 7 -11.206 -11.435 1.640 29 HA3 GLY 7 2HA GLY 7 -10.291 -11.448 3.141 30 H SER 8 H SER 8 -9.856 -11.607 -0.384 31 HA SER 8 HA SER 8 -7.164 -10.518 -0.106 32 HB2 SER 8 1HB SER 8 -7.778 -12.441 -1.688 33 HB3 SER 8 2HB SER 8 -8.542 -11.213 -2.698 34 HG SER 8 HG SER 8 -5.941 -10.715 -1.842 35 H GLY 9 H GLY 9 -6.684 -8.438 -0.398 36 HA2 GLY 9 1HA GLY 9 -8.826 -6.631 -1.240 37 HA3 GLY 9 2HA GLY 9 -7.339 -6.168 -0.426 38 H GLU 10 H GLU 10 -8.562 -7.437 -3.510 39 HA GLU 10 HA GLU 10 -6.186 -6.613 -4.921 40 HB2 GLU 10 1HB GLU 10 -7.816 -8.600 -5.436 41 HB3 GLU 10 2HB GLU 10 -8.739 -7.372 -6.291 42 HG2 GLU 10 1HG GLU 10 -7.128 -8.717 -7.676 43 HG3 GLU 10 2HG GLU 10 -6.990 -6.965 -7.810 44 H LYS 11 H LYS 11 -6.056 -4.387 -4.650 45 HA LYS 11 HA LYS 11 -8.257 -2.665 -5.329 46 HB2 LYS 11 1HB LYS 11 -5.352 -1.943 -4.904 47 HB3 LYS 11 2HB LYS 11 -6.722 -0.840 -4.879 48 HG2 LYS 11 1HG LYS 11 -6.401 -3.118 -2.943 49 HG3 LYS 11 2HG LYS 11 -5.808 -1.484 -2.637 50 HD2 LYS 11 1HD LYS 11 -7.925 -0.608 -2.437 51 HD3 LYS 11 2HD LYS 11 -8.651 -1.853 -3.455 52 HE2 LYS 11 1HE LYS 11 -7.517 -2.424 -0.727 53 HE3 LYS 11 2HE LYS 11 -9.198 -1.960 -0.985 54 HZ1 LYS 11 3HZ LYS 11 -8.914 -3.947 -2.754 55 HZ2 LYS 11 1HZ LYS 11 -9.498 -4.158 -1.180 56 HZ3 LYS 11 2HZ LYS 11 -7.873 -4.473 -1.529 57 HA PRO 12 HA PRO 12 -7.555 -2.193 -9.639 58 HB2 PRO 12 1HB PRO 12 -8.393 0.363 -10.004 59 HB3 PRO 12 2HB PRO 12 -9.503 -0.976 -9.691 60 HG2 PRO 12 1HG PRO 12 -8.427 1.074 -7.794 61 HG3 PRO 12 2HG PRO 12 -10.078 0.443 -7.941 62 HD2 PRO 12 1HD PRO 12 -8.356 -0.413 -6.035 63 HD3 PRO 12 2HD PRO 12 -9.587 -1.471 -6.755 64 H TYR 13 H TYR 13 -6.315 0.373 -7.537 65 HA TYR 13 HA TYR 13 -4.361 1.172 -9.539 66 HB2 TYR 13 1HB TYR 13 -4.787 2.222 -6.734 67 HB3 TYR 13 2HB TYR 13 -3.767 2.947 -7.971 68 HD1 TYR 13 HD1 TYR 13 -4.801 4.003 -9.962 69 HD2 TYR 13 HD2 TYR 13 -7.149 2.568 -6.717 70 HE1 TYR 13 HE1 TYR 13 -6.709 5.334 -10.761 71 HE2 TYR 13 HE2 TYR 13 -9.063 3.894 -7.508 72 HH TYR 13 HH TYR 13 -9.603 5.712 -8.876 73 H VAL 14 H VAL 14 -2.675 -0.163 -9.735 74 HA VAL 14 HA VAL 14 -1.349 -1.092 -7.270 75 HB VAL 14 HB VAL 14 -1.443 -2.431 -9.976 76 HG11 VAL 14 1HG1 VAL 14 -0.210 -4.270 -8.740 77 HG12 VAL 14 2HG1 VAL 14 0.728 -2.830 -9.142 78 HG13 VAL 14 3HG1 VAL 14 0.135 -3.068 -7.497 79 HG21 VAL 14 3HG2 VAL 14 -2.357 -3.647 -7.403 80 HG22 VAL 14 1HG2 VAL 14 -3.415 -2.543 -8.282 81 HG23 VAL 14 2HG2 VAL 14 -2.845 -4.022 -9.056 82 H CYS 15 H CYS 15 0.611 -0.300 -6.914 83 HA CYS 15 HA CYS 15 1.903 1.384 -8.830 84 HB2 CYS 15 1HB CYS 15 2.030 1.868 -6.435 85 HB3 CYS 15 2HB CYS 15 2.870 0.345 -6.158 86 H ASP 16 H ASP 16 2.216 -0.106 -10.577 87 HA ASP 16 HA ASP 16 3.466 -2.509 -10.633 88 HB2 ASP 16 1HB ASP 16 2.678 -1.539 -12.675 89 HB3 ASP 16 2HB ASP 16 3.800 -0.188 -12.535 90 H TYR 17 H TYR 17 4.899 0.536 -9.826 91 HA TYR 17 HA TYR 17 7.580 0.115 -10.313 92 HB2 TYR 17 1HB TYR 17 6.282 2.138 -9.235 93 HB3 TYR 17 2HB TYR 17 6.763 1.373 -7.725 94 HD1 TYR 17 HD2 TYR 17 9.341 0.707 -7.633 95 HD2 TYR 17 HD1 TYR 17 7.691 3.726 -10.137 96 HE1 TYR 17 HE2 TYR 17 11.551 1.775 -7.791 97 HE2 TYR 17 HE1 TYR 17 9.897 4.802 -10.303 98 HH TYR 17 HH TYR 17 12.492 3.735 -9.994 99 H CYS 18 H CYS 18 6.040 -0.420 -7.139 100 HA CYS 18 HA CYS 18 8.107 -2.427 -6.563 101 HB2 CYS 18 1HB CYS 18 7.419 -2.126 -4.186 102 HB3 CYS 18 2HB CYS 18 8.028 -0.651 -4.930 103 H GLY 19 H GLY 19 4.610 -1.879 -6.469 104 HA2 GLY 19 1HA GLY 19 3.271 -3.802 -7.300 105 HA3 GLY 19 2HA GLY 19 4.260 -4.806 -6.249 106 H LYS 20 H LYS 20 2.950 -1.641 -5.432 107 HA LYS 20 HA LYS 20 1.575 -2.856 -3.160 108 HB2 LYS 20 1HB LYS 20 3.128 -0.709 -3.178 109 HB3 LYS 20 2HB LYS 20 1.626 0.094 -3.616 110 HG2 LYS 20 1HG LYS 20 1.504 0.296 -1.362 111 HG3 LYS 20 2HG LYS 20 0.716 -1.273 -1.542 112 HD2 LYS 20 1HD LYS 20 2.674 -2.435 -0.899 113 HD3 LYS 20 2HD LYS 20 3.673 -0.989 -1.061 114 HE2 LYS 20 1HE LYS 20 3.348 -1.295 1.256 115 HE3 LYS 20 2HE LYS 20 2.271 0.021 0.789 116 HZ1 LYS 20 3HZ LYS 20 0.412 -1.359 0.931 117 HZ2 LYS 20 1HZ LYS 20 1.331 -1.776 2.288 118 HZ3 LYS 20 2HZ LYS 20 1.331 -2.779 0.926 119 H ALA 21 H ALA 21 -0.612 -2.249 -2.624 120 HA ALA 21 HA ALA 21 -2.227 -1.659 -5.018 121 HB1 ALA 21 3HB ALA 21 -2.954 -3.754 -4.524 122 HB2 ALA 21 1HB ALA 21 -2.569 -3.605 -2.809 123 HB3 ALA 21 2HB ALA 21 -4.024 -2.846 -3.456 124 H PHE 22 H PHE 22 -3.994 -0.272 -4.835 125 HA PHE 22 HA PHE 22 -4.529 1.035 -2.301 126 HB2 PHE 22 1HB PHE 22 -3.727 2.722 -4.672 127 HB3 PHE 22 2HB PHE 22 -4.031 3.257 -3.022 128 HD1 PHE 22 HD2 PHE 22 -2.429 2.581 -1.213 129 HD2 PHE 22 HD1 PHE 22 -1.598 2.008 -5.348 130 HE1 PHE 22 HE2 PHE 22 -0.036 2.345 -0.696 131 HE2 PHE 22 HE1 PHE 22 0.797 1.771 -4.837 132 HZ PHE 22 HZ PHE 22 1.581 1.940 -2.509 133 H GLY 23 H GLY 23 -6.625 1.558 -2.122 134 HA2 GLY 23 1HA GLY 23 -8.428 0.884 -4.234 135 HA3 GLY 23 2HA GLY 23 -8.862 1.574 -2.677 136 H LEU 24 H LEU 24 -7.297 3.932 -2.845 137 HA LEU 24 HA LEU 24 -8.888 5.400 -4.825 138 HB2 LEU 24 1HB LEU 24 -7.597 6.143 -2.232 139 HB3 LEU 24 2HB LEU 24 -7.984 7.389 -3.416 140 HG LEU 24 HG LEU 24 -9.729 7.276 -1.761 141 HD11 LEU 24 1HD1 LEU 24 -11.584 7.172 -3.179 142 HD12 LEU 24 2HD1 LEU 24 -10.853 5.931 -4.195 143 HD13 LEU 24 3HD1 LEU 24 -10.241 7.584 -4.244 144 HD21 LEU 24 3HD2 LEU 24 -10.341 4.454 -2.565 145 HD22 LEU 24 1HD2 LEU 24 -10.888 5.352 -1.148 146 HD23 LEU 24 2HD2 LEU 24 -9.214 4.808 -1.255 147 H SER 25 H SER 25 -7.973 6.678 -6.369 148 HA SER 25 HA SER 25 -5.448 6.055 -7.355 149 HB2 SER 25 1HB SER 25 -5.720 8.131 -8.752 150 HB3 SER 25 2HB SER 25 -7.094 7.029 -8.814 151 HG SER 25 HG SER 25 -8.295 8.535 -7.987 152 H ALA 26 H ALA 26 -6.452 9.026 -5.659 153 HA ALA 26 HA ALA 26 -4.104 10.391 -5.535 154 HB1 ALA 26 3HB ALA 26 -4.937 11.544 -3.669 155 HB2 ALA 26 1HB ALA 26 -6.370 11.016 -4.552 156 HB3 ALA 26 2HB ALA 26 -5.854 10.146 -3.107 157 H GLU 27 H GLU 27 -5.101 7.766 -3.358 158 HA GLU 27 HA GLU 27 -2.977 7.798 -1.590 159 HB2 GLU 27 1HB GLU 27 -4.524 5.439 -2.672 160 HB3 GLU 27 2HB GLU 27 -3.418 5.345 -1.309 161 HG2 GLU 27 1HG GLU 27 -4.799 6.983 -0.103 162 HG3 GLU 27 2HG GLU 27 -5.927 7.000 -1.457 163 H LEU 28 H LEU 28 -3.199 6.212 -4.749 164 HA LEU 28 HA LEU 28 -0.707 4.910 -4.661 165 HB2 LEU 28 1HB LEU 28 -2.328 4.241 -6.274 166 HB3 LEU 28 2HB LEU 28 -2.398 5.863 -6.961 167 HG LEU 28 HG LEU 28 -0.028 5.542 -7.720 168 HD11 LEU 28 1HD1 LEU 28 -0.101 3.351 -6.041 169 HD12 LEU 28 2HD1 LEU 28 1.148 3.719 -7.229 170 HD13 LEU 28 3HD1 LEU 28 -0.186 2.648 -7.656 171 HD21 LEU 28 3HD2 LEU 28 -1.834 3.430 -8.854 172 HD22 LEU 28 1HD2 LEU 28 -0.651 4.440 -9.687 173 HD23 LEU 28 2HD2 LEU 28 -2.151 5.150 -9.090 174 H VAL 29 H VAL 29 -1.653 8.128 -5.757 175 HA VAL 29 HA VAL 29 0.784 8.876 -6.934 176 HB VAL 29 HB VAL 29 -1.284 10.616 -5.584 177 HG11 VAL 29 1HG1 VAL 29 0.681 11.530 -7.656 178 HG12 VAL 29 2HG1 VAL 29 -0.289 12.495 -6.542 179 HG13 VAL 29 3HG1 VAL 29 1.081 11.561 -5.939 180 HG21 VAL 29 3HG2 VAL 29 -1.835 9.100 -7.642 181 HG22 VAL 29 1HG2 VAL 29 -2.383 10.775 -7.601 182 HG23 VAL 29 2HG2 VAL 29 -0.955 10.337 -8.538 183 H ARG 30 H ARG 30 -0.471 9.654 -3.684 184 HA ARG 30 HA ARG 30 1.869 10.884 -2.747 185 HB2 ARG 30 1HB ARG 30 -0.242 9.425 -1.148 186 HB3 ARG 30 2HB ARG 30 0.924 10.575 -0.508 187 HG2 ARG 30 1HG ARG 30 -0.074 12.343 -1.872 188 HG3 ARG 30 2HG ARG 30 -1.249 11.186 -2.501 189 HD2 ARG 30 1HD ARG 30 -0.922 11.859 0.419 190 HD3 ARG 30 2HD ARG 30 -2.105 12.617 -0.646 191 HE ARG 30 HE ARG 30 -3.362 10.683 -0.598 192 HH11 ARG 30 1HH1 ARG 30 -0.270 10.145 0.909 193 HH12 ARG 30 2HH1 ARG 30 -0.718 8.612 1.580 194 HH21 ARG 30 1HH2 ARG 30 -3.963 8.665 0.281 195 HH22 ARG 30 2HH2 ARG 30 -2.818 7.771 1.222 196 H HIS 31 H HIS 31 1.289 7.655 -3.479 197 HA HIS 31 HA HIS 31 3.202 6.609 -1.542 198 HB2 HIS 31 1HB HIS 31 1.456 5.097 -1.753 199 HB3 HIS 31 2HB HIS 31 1.276 5.386 -3.480 200 HD1 HIS 31 HD1 HIS 31 3.341 3.449 -1.017 201 HD2 HIS 31 HD2 HIS 31 2.820 3.768 -5.126 202 HE1 HIS 31 HE1 HIS 31 4.589 1.502 -2.006 203 H GLN 32 H GLN 32 2.774 6.339 -5.077 204 HA GLN 32 HA GLN 32 5.183 5.313 -5.794 205 HB2 GLN 32 1HB GLN 32 3.441 7.351 -7.144 206 HB3 GLN 32 2HB GLN 32 4.949 6.832 -7.885 207 HG2 GLN 32 1HG GLN 32 4.139 4.495 -7.785 208 HG3 GLN 32 2HG GLN 32 2.599 5.094 -7.171 209 HE21 GLN 32 1HE2 GLN 32 3.469 3.690 -9.697 210 HE22 GLN 32 2HE2 GLN 32 2.787 4.643 -10.967 211 H ARG 33 H ARG 33 4.511 8.633 -4.858 212 HA ARG 33 HA ARG 33 6.743 9.978 -5.656 213 HB2 ARG 33 1HB ARG 33 6.370 11.511 -3.890 214 HB3 ARG 33 2HB ARG 33 4.789 10.863 -4.306 215 HG2 ARG 33 1HG ARG 33 5.005 9.280 -2.400 216 HG3 ARG 33 2HG ARG 33 6.498 10.107 -1.949 217 HD2 ARG 33 1HD ARG 33 5.223 12.217 -1.756 218 HD3 ARG 33 2HD ARG 33 3.744 11.326 -2.113 219 HE ARG 33 HE ARG 33 3.706 10.643 0.060 220 HH11 ARG 33 1HH1 ARG 33 6.953 11.609 -0.739 221 HH12 ARG 33 2HH1 ARG 33 7.549 11.410 0.876 222 HH21 ARG 33 1HH2 ARG 33 4.478 10.377 2.190 223 HH22 ARG 33 2HH2 ARG 33 6.140 10.708 2.541 224 H ILE 34 H ILE 34 6.462 7.768 -2.917 225 HA ILE 34 HA ILE 34 8.834 8.171 -1.608 226 HB ILE 34 HB ILE 34 8.702 5.967 -0.768 227 HG12 ILE 34 1HG1 ILE 34 6.969 5.260 -3.146 228 HG13 ILE 34 2HG1 ILE 34 8.663 4.819 -2.963 229 HG21 ILE 34 1HG2 ILE 34 6.368 7.573 -1.029 230 HG22 ILE 34 2HG2 ILE 34 5.890 5.877 -1.070 231 HG23 ILE 34 3HG2 ILE 34 6.826 6.496 0.290 232 HD11 ILE 34 3HD1 ILE 34 6.462 3.961 -1.101 233 HD12 ILE 34 1HD1 ILE 34 7.100 2.990 -2.428 234 HD13 ILE 34 2HD1 ILE 34 8.144 3.430 -1.076 235 H HIS 35 H HIS 35 8.308 6.489 -4.650 236 HA HIS 35 HA HIS 35 11.015 5.531 -4.831 237 HB2 HIS 35 1HB HIS 35 8.973 5.718 -7.051 238 HB3 HIS 35 2HB HIS 35 10.392 4.676 -6.989 239 HD1 HIS 35 HD1 HIS 35 10.231 3.065 -4.616 240 HD2 HIS 35 HD2 HIS 35 6.756 4.285 -6.538 241 HE1 HIS 35 HE1 HIS 35 8.449 1.456 -3.868 242 H THR 36 H THR 36 9.314 8.404 -5.689 243 HA THR 36 HA THR 36 11.765 9.454 -6.926 244 HB THR 36 HB THR 36 10.383 9.084 -8.816 245 HG1 THR 36 HG1 THR 36 11.305 11.256 -8.567 246 HG21 THR 36 3HG2 THR 36 8.096 9.449 -8.962 247 HG22 THR 36 1HG2 THR 36 8.096 10.624 -7.647 248 HG23 THR 36 2HG2 THR 36 8.278 8.905 -7.294 249 H GLY 37 H GLY 37 12.433 10.813 -5.358 250 HA2 GLY 37 1HA GLY 37 10.987 13.227 -4.908 251 HA3 GLY 37 2HA GLY 37 10.905 12.176 -3.502 252 H GLU 38 H GLU 38 13.380 11.072 -3.387 253 HA GLU 38 HA GLU 38 15.031 13.415 -2.776 254 HB2 GLU 38 1HB GLU 38 14.435 11.544 -1.075 255 HB3 GLU 38 2HB GLU 38 15.662 10.609 -1.917 256 HG2 GLU 38 1HG GLU 38 17.380 11.964 -1.209 257 HG3 GLU 38 2HG GLU 38 16.319 13.346 -0.937 258 H LYS 39 H LYS 39 16.918 13.816 -3.769 259 HA LYS 39 HA LYS 39 17.555 12.684 -6.225 260 HB2 LYS 39 1HB LYS 39 18.346 14.901 -5.179 261 HB3 LYS 39 2HB LYS 39 19.623 13.945 -4.438 262 HG2 LYS 39 1HG LYS 39 20.083 13.138 -6.855 263 HG3 LYS 39 2HG LYS 39 19.159 14.567 -7.323 264 HD2 LYS 39 1HD LYS 39 21.256 15.471 -7.268 265 HD3 LYS 39 2HD LYS 39 20.781 15.737 -5.589 266 HE2 LYS 39 1HE LYS 39 22.980 14.827 -5.566 267 HE3 LYS 39 2HE LYS 39 21.883 13.555 -5.030 268 HZ1 LYS 39 3HZ LYS 39 21.988 12.543 -7.180 269 HZ2 LYS 39 1HZ LYS 39 23.571 12.794 -6.638 270 HZ3 LYS 39 2HZ LYS 39 22.904 13.821 -7.805 271 HA PRO 40 HA PRO 40 19.402 8.830 -5.067 272 HB2 PRO 40 1HB PRO 40 20.431 8.208 -7.500 273 HB3 PRO 40 2HB PRO 40 18.711 8.068 -7.121 274 HG2 PRO 40 1HG PRO 40 20.160 10.253 -8.565 275 HG3 PRO 40 2HG PRO 40 18.607 9.493 -8.956 276 HD2 PRO 40 1HD PRO 40 18.783 11.894 -7.717 277 HD3 PRO 40 2HD PRO 40 17.457 10.755 -7.408 278 H SER 41 H SER 41 21.145 9.015 -3.776 279 HA SER 41 HA SER 41 23.573 10.279 -4.820 280 HB2 SER 41 1HB SER 41 24.343 10.285 -2.482 281 HB3 SER 41 2HB SER 41 22.769 11.065 -2.634 282 HG SER 41 HG SER 41 21.807 9.322 -1.720 283 H GLY 42 H GLY 42 23.999 8.444 -6.232 284 HA2 GLY 42 1HA GLY 42 24.531 5.858 -5.124 285 HA3 GLY 42 2HA GLY 42 24.922 6.394 -6.751 286 HA PRO 43 HA PRO 43 28.667 6.330 -3.730 287 HB2 PRO 43 1HB PRO 43 29.575 3.797 -4.093 288 HB3 PRO 43 2HB PRO 43 28.447 4.238 -2.805 289 HG2 PRO 43 1HG PRO 43 27.889 2.979 -5.463 290 HG3 PRO 43 2HG PRO 43 27.216 2.579 -3.872 291 HD2 PRO 43 1HD PRO 43 25.870 4.065 -5.691 292 HD3 PRO 43 2HD PRO 43 25.694 4.308 -3.941 293 H SER 44 H SER 44 28.279 4.538 -6.781 294 HA SER 44 HA SER 44 30.713 4.447 -7.861 295 HB2 SER 44 1HB SER 44 28.727 3.816 -9.126 296 HB3 SER 44 2HB SER 44 28.255 5.508 -9.277 297 HG SER 44 HG SER 44 29.346 5.339 -11.080 298 H SER 45 H SER 45 28.713 7.369 -8.309 299 HA SER 45 HA SER 45 30.784 8.972 -9.302 300 HB2 SER 45 1HB SER 45 28.522 9.666 -9.660 301 HB3 SER 45 2HB SER 45 28.188 9.689 -7.929 302 HG SER 45 HG SER 45 29.117 11.586 -7.765 303 H GLY 46 H GLY 46 32.640 8.908 -8.088 304 HA2 GLY 46 1HA GLY 46 34.073 9.837 -6.522 305 HA3 GLY 46 2HA GLY 46 32.689 10.614 -5.767
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