NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
2559 | 1c2u | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ARG 1 1H ARG 1 -3.973 12.635 7.496 2 2H ARG 1 2H ARG 1 -4.868 11.248 7.928 3 3H ARG 1 3H ARG 1 -5.654 12.721 7.623 4 HA ARG 1 HA ARG 1 -4.916 10.701 5.728 5 1HB ARG 1 2HB ARG 1 -6.823 13.019 6.003 6 2HB ARG 1 1HB ARG 1 -5.992 13.131 4.483 7 1HG ARG 1 2HG ARG 1 -7.852 11.942 3.873 8 2HG ARG 1 1HG ARG 1 -6.707 10.659 4.086 9 1HD ARG 1 2HD ARG 1 -7.949 11.023 6.670 10 2HD ARG 1 1HD ARG 1 -9.232 11.148 5.480 11 HE ARG 1 HE ARG 1 -7.326 8.812 5.566 12 1HH1 ARG 1 2HH1 ARG 1 -9.953 8.844 6.991 13 2HH1 ARG 1 1HH1 ARG 1 -11.008 8.001 5.921 14 1HH2 ARG 1 2HH2 ARG 1 -8.645 8.429 3.277 15 2HH2 ARG 1 1HH2 ARG 1 -10.193 7.748 3.606 16 H SER 2 H SER 2 -2.651 11.343 6.687 17 HA SER 2 HA SER 2 -1.421 13.069 4.657 18 1HB SER 2 2HB SER 2 0.039 13.054 7.230 19 2HB SER 2 1HB SER 2 -0.666 14.445 6.403 20 HG SER 2 HG SER 2 -1.543 13.529 8.567 21 1HN ABA 3 HN ABA 3 1.147 12.552 4.730 22 HA ABA 3 HA ABA 3 1.536 9.968 3.753 23 1HB ABA 3 1HB ABA 3 3.156 11.659 3.284 24 2HB ABA 3 2HB ABA 3 4.021 10.455 4.212 25 1HG ABA 3 1HG ABA 3 3.108 12.092 6.242 26 2HG ABA 3 2HG ABA 3 3.350 13.263 4.951 27 3HG ABA 3 3HG ABA 3 4.677 12.247 5.494 28 H ILE 4 H ILE 4 3.202 8.316 4.617 29 HA ILE 4 HA ILE 4 2.480 7.671 7.430 30 HB ILE 4 HB ILE 4 1.626 5.858 6.378 31 1HG1 ILE 4 2HG1 ILE 4 4.024 4.976 7.318 32 2HG1 ILE 4 1HG1 ILE 4 2.798 3.956 6.637 33 1HG2 ILE 4 1HG2 ILE 4 2.014 5.131 4.094 34 2HG2 ILE 4 2HG2 ILE 4 3.397 6.190 3.948 35 3HG2 ILE 4 3HG2 ILE 4 1.801 6.873 4.147 36 1HD1 ILE 4 1HD1 ILE 4 4.981 3.394 5.665 37 2HD1 ILE 4 2HD1 ILE 4 5.214 4.993 5.061 38 3HD1 ILE 4 3HD1 ILE 4 3.941 4.019 4.398 39 H ASP 5 H ASP 5 5.032 6.696 5.239 40 HA ASP 5 HA ASP 5 7.108 7.646 7.087 41 1HB ASP 5 2HB ASP 5 6.444 5.302 7.788 42 2HB ASP 5 1HB ASP 5 6.907 4.697 6.220 43 H THR 6 H THR 6 8.516 5.464 5.373 44 HA THR 6 HA THR 6 10.285 6.718 3.820 45 HB THR 6 HB THR 6 10.272 4.295 4.310 46 HG1 THR 6 1HG THR 6 11.405 4.109 2.554 47 1HG2 THR 6 1HG2 THR 6 7.957 3.618 4.091 48 2HG2 THR 6 2HG2 THR 6 8.795 2.815 2.782 49 3HG2 THR 6 3HG2 THR 6 7.841 4.246 2.452 50 H ILE 7 H ILE 7 6.989 6.509 2.887 51 HA ILE 7 HA ILE 7 7.123 6.842 0.143 52 HB ILE 7 HB ILE 7 4.749 7.209 0.399 53 1HG1 ILE 7 2HG1 ILE 7 3.775 7.837 2.686 54 2HG1 ILE 7 1HG1 ILE 7 5.400 8.305 3.172 55 1HG2 ILE 7 1HG2 ILE 7 5.765 5.023 1.497 56 2HG2 ILE 7 2HG2 ILE 7 4.102 5.432 1.883 57 3HG2 ILE 7 3HG2 ILE 7 5.360 5.775 3.027 58 1HD1 ILE 7 1HD1 ILE 7 5.192 10.253 2.092 59 2HD1 ILE 7 2HD1 ILE 7 3.490 9.857 1.857 60 3HD1 ILE 7 3HD1 ILE 7 4.649 9.486 0.602 61 HA PRO 8 HA PRO 8 7.790 11.177 -1.052 62 1HB PRO 8 2HB PRO 8 4.915 11.078 -1.920 63 2HB PRO 8 1HB PRO 8 6.319 11.723 -2.768 64 1HG PRO 8 2HG PRO 8 5.223 9.276 -3.190 65 2HG PRO 8 1HG PRO 8 6.929 9.581 -3.517 66 1HD PRO 8 2HD PRO 8 5.648 7.945 -1.413 67 2HD PRO 8 1HD PRO 8 7.356 7.955 -1.901 68 H LYS 9 H LYS 9 7.691 11.414 1.319 69 HA LYS 9 HA LYS 9 6.058 12.140 3.188 70 1HB LYS 9 2HB LYS 9 8.620 12.809 2.752 71 2HB LYS 9 1HB LYS 9 7.928 14.403 2.534 72 1HG LYS 9 2HG LYS 9 6.910 12.874 4.914 73 2HG LYS 9 1HG LYS 9 8.611 13.194 4.989 74 1HD LYS 9 2HD LYS 9 6.847 15.561 4.261 75 2HD LYS 9 1HD LYS 9 6.609 14.899 5.850 76 1HE LYS 9 2HE LYS 9 8.321 16.669 5.955 77 2HE LYS 9 1HE LYS 9 9.033 15.114 6.371 78 1HZ LYS 9 1HZ LYS 9 9.811 16.842 4.308 79 2HZ LYS 9 2HZ LYS 9 9.137 15.469 3.579 80 3HZ LYS 9 3HZ LYS 9 10.425 15.295 4.655 81 H SER 10 H SER 10 4.118 12.492 1.837 82 HA SER 10 HA SER 10 3.286 15.320 2.131 83 1HB SER 10 2HB SER 10 2.333 15.312 -0.204 84 2HB SER 10 1HB SER 10 4.066 14.964 -0.250 85 HG SER 10 HG SER 10 3.665 12.999 -0.813 86 H ARG 11 H ARG 11 1.254 13.220 0.346 87 HA ARG 11 HA ARG 11 -0.307 12.535 2.724 88 1HB ARG 11 2HB ARG 11 -2.313 13.169 1.284 89 2HB ARG 11 1HB ARG 11 -1.380 14.524 1.876 90 1HG ARG 11 2HG ARG 11 -0.118 14.057 -0.577 91 2HG ARG 11 1HG ARG 11 -1.668 13.338 -0.910 92 1HD ARG 11 2HD ARG 11 -1.724 15.625 -1.617 93 2HD ARG 11 1HD ARG 11 -2.760 15.524 -0.198 94 HE ARG 11 HE ARG 11 -0.675 16.362 1.105 95 1HH1 ARG 11 2HH1 ARG 11 -2.278 18.059 -0.882 96 2HH1 ARG 11 1HH1 ARG 11 -1.080 19.100 -1.562 97 1HH2 ARG 11 1HH2 ARG 11 1.485 17.020 -0.213 98 2HH2 ARG 11 2HH2 ARG 11 1.236 18.430 -1.157 99 H CYS 12 H CYS 12 1.334 10.885 0.905 100 HA CYS 12 HA CYS 12 -0.821 9.122 -0.101 101 1HB CYS 12 2HB CYS 12 0.630 8.278 -1.644 102 2HB CYS 12 1HB CYS 12 1.317 9.834 -1.546 103 H THR 13 H THR 13 -1.136 7.132 0.821 104 HA THR 13 HA THR 13 0.770 5.985 2.632 105 HB THR 13 HB THR 13 -0.352 6.537 4.602 106 HG1 THR 13 1HG THR 13 -2.603 5.705 3.102 107 1HG2 THR 13 1HG2 THR 13 -2.002 8.260 2.720 108 2HG2 THR 13 2HG2 THR 13 -0.681 8.750 3.756 109 3HG2 THR 13 3HG2 THR 13 -2.220 8.274 4.465 110 H ALA 14 H ALA 14 0.308 3.769 3.114 111 HA ALA 14 HA ALA 14 -1.113 2.518 0.948 112 1HB ALA 14 1HB ALA 14 -0.988 0.621 3.119 113 2HB ALA 14 2HB ALA 14 0.461 1.591 3.288 114 3HB ALA 14 3HB ALA 14 0.140 0.734 1.784 115 H PHE 15 H PHE 15 -2.113 4.053 3.793 116 HA PHE 15 HA PHE 15 -4.509 2.542 4.278 117 1HB PHE 15 2HB PHE 15 -4.162 5.363 5.176 118 2HB PHE 15 1HB PHE 15 -4.787 3.978 6.029 119 HD1 PHE 15 1HD PHE 15 -2.484 6.215 6.506 120 HD2 PHE 15 2HD PHE 15 -2.577 2.018 5.812 121 HE1 PHE 15 1HE PHE 15 -0.351 6.011 7.614 122 HE2 PHE 15 2HE PHE 15 -0.445 1.780 6.909 123 HZ PHE 15 HZ PHE 15 0.723 3.775 7.855 124 H GLN 16 H GLN 16 -3.509 4.403 1.828 125 HA GLN 16 HA GLN 16 -6.215 5.093 0.946 126 1HB GLN 16 2HB GLN 16 -4.406 7.382 0.436 127 2HB GLN 16 1HB GLN 16 -6.075 7.318 0.951 128 1HG GLN 16 2HG GLN 16 -5.116 6.589 3.281 129 2HG GLN 16 1HG GLN 16 -3.600 7.122 2.634 130 1HE2 GLN 16 1HE2 GLN 16 -5.087 9.175 1.051 131 2HE2 GLN 16 2HE2 GLN 16 -5.448 10.441 2.130 132 H CYS 17 H CYS 17 -2.979 5.949 0.035 133 HA CYS 17 HA CYS 17 -2.874 6.166 -2.656 134 1HB CYS 17 2HB CYS 17 -0.778 5.568 -0.883 135 2HB CYS 17 1HB CYS 17 -0.874 4.125 -1.770 136 H LYS 18 H LYS 18 -2.963 3.224 -1.020 137 HA LYS 18 HA LYS 18 -4.447 1.851 -3.022 138 1HB LYS 18 2HB LYS 18 -2.030 2.086 -4.075 139 2HB LYS 18 1HB LYS 18 -1.527 0.956 -2.852 140 1HG LYS 18 2HG LYS 18 -2.017 -0.339 -4.838 141 2HG LYS 18 1HG LYS 18 -3.283 -0.648 -3.674 142 1HD LYS 18 2HD LYS 18 -4.862 0.030 -5.192 143 2HD LYS 18 1HD LYS 18 -4.254 1.654 -5.024 144 1HE LYS 18 2HE LYS 18 -4.000 1.463 -7.224 145 2HE LYS 18 1HE LYS 18 -2.408 0.946 -6.685 146 1HZ LYS 18 1HZ LYS 18 -4.293 -0.555 -8.175 147 2HZ LYS 18 2HZ LYS 18 -4.108 -1.306 -6.669 148 3HZ LYS 18 3HZ LYS 18 -2.758 -1.053 -7.672 149 H HIS 19 H HIS 19 -5.450 1.570 -0.825 150 HA HIS 19 HA HIS 19 -4.739 0.220 1.350 151 1HB HIS 19 2HB HIS 19 -7.167 -0.136 -0.429 152 2HB HIS 19 1HB HIS 19 -7.061 -0.899 1.139 153 HD1 HIS 19 1HD HIS 19 -6.943 0.695 3.192 154 HD2 HIS 19 2HD HIS 19 -7.606 2.570 -0.464 155 HE1 HIS 19 1HE HIS 19 -7.710 3.036 3.588 156 H SER 20 H SER 20 -6.289 -2.032 -0.894 157 HA SER 20 HA SER 20 -4.704 -4.182 0.136 158 1HB SER 20 2HB SER 20 -6.332 -4.593 -2.339 159 2HB SER 20 1HB SER 20 -6.327 -5.494 -0.813 160 HG SER 20 HG SER 20 -8.079 -4.310 -0.369 161 H ALA 21 H ALA 21 -2.734 -3.324 -0.391 162 HA ALA 21 HA ALA 21 -1.364 -4.548 -2.533 163 1HB ALA 21 1HB ALA 21 -1.524 -1.554 -2.866 164 2HB ALA 21 2HB ALA 21 -2.539 -2.632 -3.824 165 3HB ALA 21 3HB ALA 21 -0.790 -2.689 -3.976 166 H LYS 22 H LYS 22 -1.483 -2.546 0.204 167 HA LYS 22 HA LYS 22 1.155 -1.558 0.225 168 1HB LYS 22 2HB LYS 22 0.911 -1.326 2.590 169 2HB LYS 22 1HB LYS 22 -0.700 -1.148 1.920 170 1HG LYS 22 2HG LYS 22 -1.359 -3.374 2.627 171 2HG LYS 22 1HG LYS 22 0.300 -3.765 3.114 172 1HD LYS 22 2HD LYS 22 0.329 -2.151 4.798 173 2HD LYS 22 1HD LYS 22 -1.142 -1.367 4.231 174 1HE LYS 22 2HE LYS 22 -2.568 -2.957 5.173 175 2HE LYS 22 1HE LYS 22 -1.373 -4.242 5.111 176 1HZ LYS 22 1HZ LYS 22 -1.983 -2.593 7.305 177 2HZ LYS 22 2HZ LYS 22 -0.400 -2.225 6.827 178 3HZ LYS 22 3HZ LYS 22 -0.826 -3.823 7.183 179 H TYR 23 H TYR 23 0.187 -4.769 0.419 180 HA TYR 23 HA TYR 23 2.799 -5.711 1.495 181 1HB TYR 23 2HB TYR 23 1.518 -7.958 1.466 182 2HB TYR 23 1HB TYR 23 0.819 -6.724 2.507 183 HD1 TYR 23 1HD TYR 23 0.493 -8.452 -0.727 184 HD2 TYR 23 2HD TYR 23 -1.263 -5.597 1.897 185 HE1 TYR 23 1HE TYR 23 -1.539 -8.469 -2.070 186 HE2 TYR 23 2HE TYR 23 -3.296 -5.609 0.556 187 HH TYR 23 HH TYR 23 -3.921 -7.920 -1.849 188 H ARG 24 H ARG 24 1.693 -4.741 -1.282 189 HA ARG 24 HA ARG 24 3.103 -6.645 -3.006 190 1HB ARG 24 2HB ARG 24 0.740 -4.827 -3.310 191 2HB ARG 24 1HB ARG 24 1.727 -5.110 -4.719 192 1HG ARG 24 2HG ARG 24 1.244 -7.481 -4.668 193 2HG ARG 24 1HG ARG 24 0.865 -7.452 -2.967 194 1HD ARG 24 2HD ARG 24 -1.096 -7.677 -4.689 195 2HD ARG 24 1HD ARG 24 -1.298 -6.625 -3.295 196 HE ARG 24 HE ARG 24 -1.076 -4.703 -4.686 197 1HH1 ARG 24 2HH1 ARG 24 -2.880 -6.188 -6.370 198 2HH1 ARG 24 1HH1 ARG 24 -2.127 -6.272 -7.915 199 1HH2 ARG 24 1HH2 ARG 24 1.001 -5.387 -6.422 200 2HH2 ARG 24 2HH2 ARG 24 0.303 -5.736 -7.950 201 H LEU 25 H LEU 25 2.622 -3.129 -2.444 202 HA LEU 25 HA LEU 25 5.110 -2.696 -3.978 203 1HB LEU 25 2HB LEU 25 4.349 -0.251 -2.674 204 2HB LEU 25 1HB LEU 25 4.294 -0.712 -4.328 205 HG LEU 25 HG LEU 25 2.118 0.164 -3.756 206 1HD1 LEU 25 1HD1 LEU 25 1.265 -2.657 -3.856 207 2HD1 LEU 25 2HD1 LEU 25 2.381 -2.176 -5.116 208 3HD1 LEU 25 3HD1 LEU 25 0.881 -1.305 -4.897 209 1HD2 LEU 25 1HD2 LEU 25 2.146 0.090 -1.531 210 2HD2 LEU 25 2HD2 LEU 25 2.242 -1.664 -1.480 211 3HD2 LEU 25 3HD2 LEU 25 0.770 -0.874 -2.046 212 H SER 26 H SER 26 3.909 -1.370 -0.998 213 HA SER 26 HA SER 26 5.323 -2.826 0.943 214 1HB SER 26 2HB SER 26 6.910 -0.459 -0.191 215 2HB SER 26 1HB SER 26 6.973 -0.769 1.542 216 HG SER 26 HG SER 26 7.277 -2.870 -0.321 217 H PHE 27 H PHE 27 4.341 0.331 -0.118 218 HA PHE 27 HA PHE 27 2.420 0.584 2.040 219 1HB PHE 27 2HB PHE 27 4.915 2.290 1.948 220 2HB PHE 27 1HB PHE 27 3.433 2.873 2.654 221 HD1 PHE 27 1HD PHE 27 2.398 1.466 4.578 222 HD2 PHE 27 2HD PHE 27 6.372 0.886 3.155 223 HE1 PHE 27 1HE PHE 27 2.968 0.285 6.634 224 HE2 PHE 27 2HE PHE 27 6.943 -0.298 5.206 225 HZ PHE 27 HZ PHE 27 5.255 -0.604 6.969 226 H CYS 28 H CYS 28 4.211 2.779 0.017 227 HA CYS 28 HA CYS 28 1.702 3.965 -1.049 228 1HB CYS 28 2HB CYS 28 4.279 4.941 -0.096 229 2HB CYS 28 1HB CYS 28 3.835 5.734 -1.501 230 H ARG 29 H ARG 29 1.699 4.622 -3.210 231 HA ARG 29 HA ARG 29 3.709 4.084 -5.126 232 1HB ARG 29 2HB ARG 29 2.961 1.759 -4.326 233 2HB ARG 29 1HB ARG 29 1.566 1.941 -5.309 234 1HG ARG 29 2HG ARG 29 3.262 2.435 -7.197 235 2HG ARG 29 1HG ARG 29 4.489 2.139 -5.995 236 1HD ARG 29 2HD ARG 29 4.247 -0.073 -6.680 237 2HD ARG 29 1HD ARG 29 2.903 -0.066 -5.580 238 HE ARG 29 HE ARG 29 1.574 0.912 -7.517 239 1HH1 ARG 29 1HH2 ARG 29 4.372 0.283 -8.767 240 2HH1 ARG 29 2HH2 ARG 29 4.044 -1.057 -9.786 241 1HH2 ARG 29 2HH1 ARG 29 0.870 -1.466 -8.020 242 2HH2 ARG 29 1HH1 ARG 29 1.778 -2.237 -9.282 243 H LYS 30 H LYS 30 0.481 3.064 -5.904 244 HA LYS 30 HA LYS 30 0.164 4.417 -8.302 245 1HB LYS 30 2HB LYS 30 -1.574 2.896 -7.634 246 2HB LYS 30 1HB LYS 30 -1.973 3.832 -6.202 247 1HG LYS 30 2HG LYS 30 -3.731 4.185 -7.833 248 2HG LYS 30 1HG LYS 30 -2.868 5.685 -7.675 249 1HD LYS 30 2HD LYS 30 -1.455 4.659 -9.777 250 2HD LYS 30 1HD LYS 30 -2.895 3.685 -9.974 251 1HE LYS 30 2HE LYS 30 -3.148 5.647 -11.386 252 2HE LYS 30 1HE LYS 30 -4.277 5.810 -10.057 253 1HZ LYS 30 1HZ LYS 30 -2.122 7.540 -10.747 254 2HZ LYS 30 2HZ LYS 30 -1.824 6.907 -9.236 255 3HZ LYS 30 3HZ LYS 30 -3.266 7.736 -9.517 256 H THR 31 H THR 31 -0.567 5.863 -5.246 257 HA THR 31 HA THR 31 -1.076 8.589 -6.369 258 HB THR 31 HB THR 31 -1.473 7.418 -3.716 259 HG1 THR 31 1HG THR 31 -3.739 7.156 -4.886 260 1HG2 THR 31 1HG2 THR 31 -1.967 9.942 -4.007 261 2HG2 THR 31 2HG2 THR 31 -3.435 9.063 -3.606 262 3HG2 THR 31 3HG2 THR 31 -3.116 9.536 -5.277 263 H CYS 32 H CYS 32 1.166 6.849 -5.320 264 HA CYS 32 HA CYS 32 2.772 8.932 -3.938 265 1HB CYS 32 2HB CYS 32 3.386 6.045 -3.917 266 2HB CYS 32 1HB CYS 32 3.775 7.312 -2.814 267 H GLY 33 H GLY 33 2.666 7.255 -6.874 268 1HA GLY 33 2HA GLY 33 4.257 6.903 -8.585 269 2HA GLY 33 1HA GLY 33 4.697 8.560 -8.190 270 H THR 34 H THR 34 5.182 6.210 -5.765 271 HA THR 34 HA THR 34 8.109 6.511 -6.091 272 HB THR 34 HB THR 34 6.750 7.093 -4.028 273 HG1 THR 34 1HG THR 34 9.138 5.695 -4.255 274 1HG2 THR 34 1HG2 THR 34 6.995 4.084 -3.477 275 2HG2 THR 34 2HG2 THR 34 5.485 4.952 -3.691 276 3HG2 THR 34 3HG2 THR 34 6.515 5.301 -2.317 277 1HN ABA 35 HN ABA 35 5.851 3.881 -5.782 278 HA ABA 35 HA ABA 35 8.065 1.965 -6.460 279 1HB ABA 35 1HB ABA 35 6.464 0.293 -5.134 280 2HB ABA 35 2HB ABA 35 5.814 1.761 -4.436 281 1HG ABA 35 1HG ABA 35 8.582 0.617 -4.187 282 2HG ABA 35 2HG ABA 35 7.542 1.244 -2.918 283 3HG ABA 35 3HG ABA 35 8.374 2.347 -3.999 Start of MODEL 2 1 1H ARG 1 1H ARG 1 -5.090 13.294 6.086 2 2H ARG 1 2H ARG 1 -4.404 13.768 7.559 3 3H ARG 1 3H ARG 1 -3.505 12.854 6.446 4 HA ARG 1 HA ARG 1 -4.339 15.088 5.044 5 1HB ARG 1 2HB ARG 1 -4.730 16.456 7.036 6 2HB ARG 1 1HB ARG 1 -3.443 15.690 7.928 7 1HG ARG 1 2HG ARG 1 -2.008 17.317 7.383 8 2HG ARG 1 1HG ARG 1 -2.184 17.048 5.680 9 1HD ARG 1 2HD ARG 1 -4.300 18.699 7.095 10 2HD ARG 1 1HD ARG 1 -2.733 19.401 6.747 11 HE ARG 1 HE ARG 1 -3.280 18.445 4.296 12 1HH1 ARG 1 2HH1 ARG 1 -3.783 21.224 4.743 13 2HH1 ARG 1 1HH1 ARG 1 -5.450 21.481 4.415 14 1HH2 ARG 1 2HH2 ARG 1 -6.090 17.994 4.711 15 2HH2 ARG 1 1HH2 ARG 1 -6.859 19.502 4.405 16 H SER 2 H SER 2 -1.677 13.496 6.846 17 HA SER 2 HA SER 2 -0.093 14.177 4.444 18 1HB SER 2 2HB SER 2 0.647 15.282 6.733 19 2HB SER 2 1HB SER 2 1.096 13.639 7.226 20 HG SER 2 HG SER 2 2.318 15.312 5.463 21 1HN ABA 3 HN ABA 3 2.012 12.636 4.999 22 HA ABA 3 HA ABA 3 0.993 9.896 4.598 23 1HB ABA 3 1HB ABA 3 2.450 10.891 2.786 24 2HB ABA 3 2HB ABA 3 3.223 9.514 3.528 25 1HG ABA 3 1HG ABA 3 4.204 11.555 5.126 26 2HG ABA 3 2HG ABA 3 3.950 12.418 3.617 27 3HG ABA 3 3HG ABA 3 4.982 10.993 3.665 28 H ILE 4 H ILE 4 3.292 8.474 5.282 29 HA ILE 4 HA ILE 4 3.571 8.947 8.164 30 HB ILE 4 HB ILE 4 4.021 6.488 8.087 31 1HG1 ILE 4 2HG1 ILE 4 4.660 6.283 5.594 32 2HG1 ILE 4 1HG1 ILE 4 3.587 5.066 6.212 33 1HG2 ILE 4 1HG2 ILE 4 1.575 5.907 7.380 34 2HG2 ILE 4 2HG2 ILE 4 1.407 7.658 7.293 35 3HG2 ILE 4 3HG2 ILE 4 1.906 6.897 8.806 36 1HD1 ILE 4 1HD1 ILE 4 1.858 7.062 5.186 37 2HD1 ILE 4 2HD1 ILE 4 2.329 5.531 4.440 38 3HD1 ILE 4 3HD1 ILE 4 3.213 6.993 4.072 39 H ASP 5 H ASP 5 5.595 6.662 7.105 40 HA ASP 5 HA ASP 5 7.867 8.525 6.897 41 1HB ASP 5 2HB ASP 5 8.144 5.529 7.240 42 2HB ASP 5 1HB ASP 5 9.187 6.806 7.828 43 H THR 6 H THR 6 6.180 8.160 4.569 44 HA THR 6 HA THR 6 7.774 6.418 2.808 45 HB THR 6 HB THR 6 5.737 7.344 1.218 46 HG1 THR 6 1HG THR 6 4.641 8.682 2.446 47 1HG2 THR 6 1HG2 THR 6 5.585 5.455 3.638 48 2HG2 THR 6 2HG2 THR 6 5.707 4.992 1.950 49 3HG2 THR 6 3HG2 THR 6 4.218 5.688 2.571 50 H ILE 7 H ILE 7 8.601 7.188 0.843 51 HA ILE 7 HA ILE 7 10.185 9.537 1.075 52 HB ILE 7 HB ILE 7 9.899 8.858 -1.753 53 1HG1 ILE 7 2HG1 ILE 7 8.915 6.655 -1.060 54 2HG1 ILE 7 1HG1 ILE 7 10.455 6.498 -1.824 55 1HG2 ILE 7 1HG2 ILE 7 12.252 8.285 -1.600 56 2HG2 ILE 7 2HG2 ILE 7 12.155 8.168 0.149 57 3HG2 ILE 7 3HG2 ILE 7 11.936 9.719 -0.638 58 1HD1 ILE 7 1HD1 ILE 7 9.868 5.253 0.539 59 2HD1 ILE 7 2HD1 ILE 7 10.643 6.701 1.163 60 3HD1 ILE 7 3HD1 ILE 7 11.494 5.665 0.035 61 HA PRO 8 HA PRO 8 6.949 11.813 -1.777 62 1HB PRO 8 2HB PRO 8 4.414 10.538 -1.617 63 2HB PRO 8 1HB PRO 8 5.437 10.636 -3.050 64 1HG PRO 8 2HG PRO 8 5.108 8.397 -1.117 65 2HG PRO 8 1HG PRO 8 5.536 8.353 -2.826 66 1HD PRO 8 2HD PRO 8 7.301 7.913 -0.771 67 2HD PRO 8 1HD PRO 8 7.815 8.514 -2.350 68 H LYS 9 H LYS 9 7.503 12.772 0.101 69 HA LYS 9 HA LYS 9 6.042 12.473 2.594 70 1HB LYS 9 2HB LYS 9 8.492 13.216 2.209 71 2HB LYS 9 1HB LYS 9 7.848 14.791 1.801 72 1HG LYS 9 2HG LYS 9 6.671 13.686 4.284 73 2HG LYS 9 1HG LYS 9 8.407 13.750 4.382 74 1HD LYS 9 2HD LYS 9 8.385 16.011 4.699 75 2HD LYS 9 1HD LYS 9 7.467 16.266 3.219 76 1HE LYS 9 2HE LYS 9 5.351 15.877 4.338 77 2HE LYS 9 1HE LYS 9 6.155 15.401 5.827 78 1HZ LYS 9 1HZ LYS 9 7.082 17.973 5.048 79 2HZ LYS 9 2HZ LYS 9 6.238 17.532 6.439 80 3HZ LYS 9 3HZ LYS 9 5.397 17.982 5.035 81 H SER 10 H SER 10 4.231 12.730 0.945 82 HA SER 10 HA SER 10 2.960 15.419 1.093 83 1HB SER 10 2HB SER 10 2.473 13.249 -1.065 84 2HB SER 10 1HB SER 10 1.827 14.893 -1.082 85 HG SER 10 HG SER 10 4.567 14.725 -0.724 86 H ARG 11 H ARG 11 0.785 13.278 -0.117 87 HA ARG 11 HA ARG 11 -0.113 12.319 2.524 88 1HB ARG 11 2HB ARG 11 -1.510 14.199 2.038 89 2HB ARG 11 1HB ARG 11 -1.611 13.843 0.341 90 1HG ARG 11 2HG ARG 11 -2.666 11.576 1.869 91 2HG ARG 11 1HG ARG 11 -3.367 13.033 2.504 92 1HD ARG 11 2HD ARG 11 -4.542 11.798 0.459 93 2HD ARG 11 1HD ARG 11 -4.422 13.565 0.465 94 HE ARG 11 HE ARG 11 -2.189 12.130 -0.819 95 1HH1 ARG 11 2HH1 ARG 11 -5.284 13.438 -1.255 96 2HH1 ARG 11 1HH1 ARG 11 -5.084 13.893 -2.902 97 1HH2 ARG 11 1HH2 ARG 11 -1.712 12.783 -2.914 98 2HH2 ARG 11 2HH2 ARG 11 -2.936 13.448 -3.889 99 H CYS 12 H CYS 12 1.072 10.390 1.805 100 HA CYS 12 HA CYS 12 -0.602 8.753 0.025 101 1HB CYS 12 2HB CYS 12 1.107 8.184 -1.361 102 2HB CYS 12 1HB CYS 12 1.647 9.750 -1.050 103 H THR 13 H THR 13 -1.072 6.973 1.035 104 HA THR 13 HA THR 13 0.607 5.842 3.112 105 HB THR 13 HB THR 13 -0.796 6.393 4.864 106 HG1 THR 13 1HG THR 13 -3.237 6.573 4.103 107 1HG2 THR 13 1HG2 THR 13 -0.796 8.675 3.773 108 2HG2 THR 13 2HG2 THR 13 -2.336 8.371 4.543 109 3HG2 THR 13 3HG2 THR 13 -2.174 8.206 2.803 110 H ALA 14 H ALA 14 0.023 3.643 3.563 111 HA ALA 14 HA ALA 14 -1.197 2.426 1.212 112 1HB ALA 14 1HB ALA 14 0.597 1.603 3.349 113 2HB ALA 14 2HB ALA 14 0.177 0.747 1.875 114 3HB ALA 14 3HB ALA 14 -0.770 0.504 3.341 115 H PHE 15 H PHE 15 -2.474 4.137 3.588 116 HA PHE 15 HA PHE 15 -4.721 2.458 4.323 117 1HB PHE 15 2HB PHE 15 -4.426 5.243 5.289 118 2HB PHE 15 1HB PHE 15 -4.898 3.774 6.107 119 HD1 PHE 15 1HD PHE 15 -2.582 1.994 5.592 120 HD2 PHE 15 2HD PHE 15 -2.709 6.111 6.686 121 HE1 PHE 15 1HE PHE 15 -0.361 1.795 6.544 122 HE2 PHE 15 2HE PHE 15 -0.504 5.926 7.644 123 HZ PHE 15 HZ PHE 15 0.718 3.770 7.603 124 H GLN 16 H GLN 16 -3.642 4.416 1.910 125 HA GLN 16 HA GLN 16 -6.338 4.975 0.923 126 1HB GLN 16 2HB GLN 16 -5.053 7.381 0.432 127 2HB GLN 16 1HB GLN 16 -6.497 7.053 1.388 128 1HG GLN 16 2HG GLN 16 -5.165 6.698 3.377 129 2HG GLN 16 1HG GLN 16 -3.714 6.845 2.355 130 1HE2 GLN 16 1HE2 GLN 16 -5.546 9.007 0.952 131 2HE2 GLN 16 2HE2 GLN 16 -5.193 10.386 1.899 132 H CYS 17 H CYS 17 -2.937 5.806 0.368 133 HA CYS 17 HA CYS 17 -2.726 6.453 -2.178 134 1HB CYS 17 2HB CYS 17 -0.682 5.437 -0.607 135 2HB CYS 17 1HB CYS 17 -0.966 4.048 -1.575 136 H LYS 18 H LYS 18 -2.882 3.279 -1.120 137 HA LYS 18 HA LYS 18 -4.653 2.231 -3.114 138 1HB LYS 18 2HB LYS 18 -2.622 2.429 -4.462 139 2HB LYS 18 1HB LYS 18 -1.672 1.590 -3.273 140 1HG LYS 18 2HG LYS 18 -2.080 -0.011 -5.058 141 2HG LYS 18 1HG LYS 18 -2.949 -0.513 -3.648 142 1HD LYS 18 2HD LYS 18 -4.814 1.200 -4.995 143 2HD LYS 18 1HD LYS 18 -4.071 0.302 -6.286 144 1HE LYS 18 2HE LYS 18 -5.367 -0.926 -3.786 145 2HE LYS 18 1HE LYS 18 -6.130 -0.815 -5.361 146 1HZ LYS 18 1HZ LYS 18 -5.148 -2.696 -5.925 147 2HZ LYS 18 2HZ LYS 18 -4.399 -2.815 -4.428 148 3HZ LYS 18 3HZ LYS 18 -3.606 -2.003 -5.694 149 H HIS 19 H HIS 19 -5.566 1.652 -0.899 150 HA HIS 19 HA HIS 19 -4.624 0.272 1.155 151 1HB HIS 19 2HB HIS 19 -7.154 -0.316 -0.459 152 2HB HIS 19 1HB HIS 19 -6.863 -0.951 1.143 153 HD1 HIS 19 1HD HIS 19 -7.017 0.689 3.091 154 HD2 HIS 19 2HD HIS 19 -7.575 2.450 -0.637 155 HE1 HIS 19 1HE HIS 19 -7.874 2.989 3.395 156 H SER 20 H SER 20 -6.252 -1.987 -0.942 157 HA SER 20 HA SER 20 -4.669 -4.169 -0.105 158 1HB SER 20 2HB SER 20 -6.222 -4.641 -2.549 159 2HB SER 20 1HB SER 20 -6.462 -5.275 -0.920 160 HG SER 20 HG SER 20 -8.125 -3.911 -0.905 161 H ALA 21 H ALA 21 -2.650 -3.320 -0.603 162 HA ALA 21 HA ALA 21 -1.299 -4.541 -2.747 163 1HB ALA 21 1HB ALA 21 -2.374 -2.537 -4.028 164 2HB ALA 21 2HB ALA 21 -0.642 -2.735 -4.165 165 3HB ALA 21 3HB ALA 21 -1.282 -1.521 -3.075 166 H LYS 22 H LYS 22 -1.439 -2.568 0.024 167 HA LYS 22 HA LYS 22 1.235 -1.678 0.117 168 1HB LYS 22 2HB LYS 22 0.935 -1.592 2.544 169 2HB LYS 22 1HB LYS 22 -0.564 -1.110 1.764 170 1HG LYS 22 2HG LYS 22 -1.652 -3.199 2.259 171 2HG LYS 22 1HG LYS 22 -0.129 -3.944 2.772 172 1HD LYS 22 2HD LYS 22 0.071 -2.659 4.674 173 2HD LYS 22 1HD LYS 22 -1.036 -1.418 4.096 174 1HE LYS 22 2HE LYS 22 -2.835 -3.354 4.247 175 2HE LYS 22 1HE LYS 22 -1.676 -4.092 5.349 176 1HZ LYS 22 1HZ LYS 22 -1.923 -1.360 6.017 177 2HZ LYS 22 2HZ LYS 22 -2.385 -2.703 6.946 178 3HZ LYS 22 3HZ LYS 22 -3.480 -2.004 5.866 179 H TYR 23 H TYR 23 0.069 -4.835 0.223 180 HA TYR 23 HA TYR 23 2.594 -5.937 1.354 181 1HB TYR 23 2HB TYR 23 1.176 -8.146 1.042 182 2HB TYR 23 1HB TYR 23 0.715 -7.016 2.301 183 HD1 TYR 23 1HD TYR 23 -1.264 -5.665 2.128 184 HD2 TYR 23 2HD TYR 23 -0.229 -8.299 -1.045 185 HE1 TYR 23 1HE TYR 23 -3.487 -5.372 1.174 186 HE2 TYR 23 2HE TYR 23 -2.472 -8.001 -2.006 187 HH TYR 23 HH TYR 23 -4.732 -7.348 -1.207 188 H ARG 24 H ARG 24 1.829 -4.733 -1.362 189 HA ARG 24 HA ARG 24 3.267 -6.646 -3.049 190 1HB ARG 24 2HB ARG 24 0.838 -4.959 -3.455 191 2HB ARG 24 1HB ARG 24 1.901 -5.170 -4.827 192 1HG ARG 24 2HG ARG 24 1.485 -7.550 -4.878 193 2HG ARG 24 1HG ARG 24 1.215 -7.630 -3.160 194 1HD ARG 24 2HD ARG 24 -0.851 -7.931 -4.699 195 2HD ARG 24 1HD ARG 24 -0.980 -6.874 -3.292 196 HE ARG 24 HE ARG 24 -1.018 -4.963 -4.741 197 1HH1 ARG 24 1HH2 ARG 24 1.135 -5.889 -6.390 198 2HH1 ARG 24 2HH2 ARG 24 0.471 -6.092 -7.958 199 1HH2 ARG 24 2HH1 ARG 24 -2.805 -6.207 -6.486 200 2HH2 ARG 24 1HH1 ARG 24 -2.008 -6.341 -8.006 201 H LEU 25 H LEU 25 2.675 -3.128 -2.510 202 HA LEU 25 HA LEU 25 5.220 -2.687 -3.953 203 1HB LEU 25 2HB LEU 25 4.383 -0.240 -2.735 204 2HB LEU 25 1HB LEU 25 4.397 -0.743 -4.368 205 HG LEU 25 HG LEU 25 2.246 0.135 -3.956 206 1HD1 LEU 25 1HD1 LEU 25 1.477 -2.745 -3.992 207 2HD1 LEU 25 2HD1 LEU 25 2.508 -2.142 -5.278 208 3HD1 LEU 25 3HD1 LEU 25 0.948 -1.397 -4.976 209 1HD2 LEU 25 1HD2 LEU 25 2.192 -1.679 -1.625 210 2HD2 LEU 25 2HD2 LEU 25 0.792 -0.802 -2.231 211 3HD2 LEU 25 3HD2 LEU 25 2.203 0.074 -1.652 212 H SER 26 H SER 26 3.802 -1.479 -0.983 213 HA SER 26 HA SER 26 5.323 -2.887 0.931 214 1HB SER 26 2HB SER 26 6.718 -0.371 -0.120 215 2HB SER 26 1HB SER 26 6.802 -0.725 1.602 216 HG SER 26 HG SER 26 7.533 -2.477 -0.500 217 H PHE 27 H PHE 27 4.360 0.249 0.036 218 HA PHE 27 HA PHE 27 2.280 0.492 2.039 219 1HB PHE 27 2HB PHE 27 4.812 2.141 2.255 220 2HB PHE 27 1HB PHE 27 3.293 2.650 2.922 221 HD1 PHE 27 1HD PHE 27 2.161 1.049 4.673 222 HD2 PHE 27 2HD PHE 27 6.198 0.636 3.380 223 HE1 PHE 27 1HE PHE 27 2.649 -0.327 6.623 224 HE2 PHE 27 2HE PHE 27 6.685 -0.747 5.326 225 HZ PHE 27 HZ PHE 27 4.916 -1.234 6.974 226 H CYS 28 H CYS 28 4.406 2.682 0.270 227 HA CYS 28 HA CYS 28 2.036 4.003 -0.924 228 1HB CYS 28 2HB CYS 28 4.684 4.868 -0.024 229 2HB CYS 28 1HB CYS 28 4.092 5.752 -1.319 230 H ARG 29 H ARG 29 1.827 4.247 -2.921 231 HA ARG 29 HA ARG 29 3.842 4.019 -4.988 232 1HB ARG 29 2HB ARG 29 3.453 1.645 -4.359 233 2HB ARG 29 1HB ARG 29 1.857 1.777 -5.127 234 1HG ARG 29 2HG ARG 29 3.160 2.674 -7.203 235 2HG ARG 29 1HG ARG 29 4.617 2.318 -6.316 236 1HD ARG 29 2HD ARG 29 4.336 0.364 -7.584 237 2HD ARG 29 1HD ARG 29 3.669 -0.108 -6.050 238 HE ARG 29 HE ARG 29 1.434 0.796 -7.112 239 1HH1 ARG 29 1HH2 ARG 29 3.178 0.922 -9.620 240 2HH1 ARG 29 2HH2 ARG 29 2.704 -0.449 -10.552 241 1HH2 ARG 29 2HH1 ARG 29 1.111 -1.810 -7.659 242 2HH2 ARG 29 1HH1 ARG 29 1.443 -2.133 -9.325 243 H LYS 30 H LYS 30 0.281 3.429 -4.875 244 HA LYS 30 HA LYS 30 -0.012 4.559 -7.547 245 1HB LYS 30 2HB LYS 30 -1.752 3.084 -6.571 246 2HB LYS 30 1HB LYS 30 -2.029 4.238 -5.288 247 1HG LYS 30 2HG LYS 30 -2.753 5.929 -7.053 248 2HG LYS 30 1HG LYS 30 -2.563 4.676 -8.268 249 1HD LYS 30 2HD LYS 30 -4.306 3.319 -7.226 250 2HD LYS 30 1HD LYS 30 -4.370 4.395 -5.839 251 1HE LYS 30 2HE LYS 30 -4.974 6.276 -7.578 252 2HE LYS 30 1HE LYS 30 -5.328 4.952 -8.678 253 1HZ LYS 30 1HZ LYS 30 -6.541 4.397 -6.198 254 2HZ LYS 30 2HZ LYS 30 -7.305 4.740 -7.687 255 3HZ LYS 30 3HZ LYS 30 -6.927 5.989 -6.616 256 H THR 31 H THR 31 -1.537 6.073 -4.690 257 HA THR 31 HA THR 31 -1.408 8.762 -5.669 258 HB THR 31 HB THR 31 -1.460 7.762 -2.850 259 HG1 THR 31 1HG THR 31 -3.234 6.758 -3.873 260 1HG2 THR 31 1HG2 THR 31 -3.210 9.748 -2.736 261 2HG2 THR 31 2HG2 THR 31 -2.464 10.320 -4.223 262 3HG2 THR 31 3HG2 THR 31 -1.503 10.182 -2.749 263 H CYS 32 H CYS 32 0.872 6.781 -4.542 264 HA CYS 32 HA CYS 32 2.784 8.842 -3.695 265 1HB CYS 32 2HB CYS 32 3.417 5.997 -3.686 266 2HB CYS 32 1HB CYS 32 3.767 7.265 -2.565 267 H GLY 33 H GLY 33 2.284 7.036 -6.566 268 1HA GLY 33 2HA GLY 33 3.755 6.491 -8.324 269 2HA GLY 33 1HA GLY 33 4.080 8.215 -8.199 270 H THR 34 H THR 34 5.018 6.048 -5.666 271 HA THR 34 HA THR 34 7.871 6.625 -6.261 272 HB THR 34 HB THR 34 6.891 7.398 -4.143 273 HG1 THR 34 1HG THR 34 9.099 5.794 -4.337 274 1HG2 THR 34 1HG2 THR 34 6.097 6.031 -2.418 275 2HG2 THR 34 2HG2 THR 34 6.958 4.616 -2.960 276 3HG2 THR 34 3HG2 THR 34 5.484 5.118 -3.775 277 1HN ABA 35 HN ABA 35 6.621 3.728 -4.587 278 HA ABA 35 HA ABA 35 8.226 2.113 -6.520 279 1HB ABA 35 1HB ABA 35 8.268 1.567 -3.528 280 2HB ABA 35 2HB ABA 35 9.475 2.590 -4.294 281 1HG ABA 35 1HG ABA 35 8.869 -0.315 -5.015 282 2HG ABA 35 2HG ABA 35 10.313 0.240 -4.171 283 3HG ABA 35 3HG ABA 35 10.050 0.682 -5.855 Start of MODEL 3 1 1H ARG 1 1H ARG 1 -4.522 8.313 8.423 2 2H ARG 1 2H ARG 1 -3.181 8.308 7.380 3 3H ARG 1 3H ARG 1 -4.544 7.402 6.992 4 HA ARG 1 HA ARG 1 -5.283 9.048 5.796 5 1HB ARG 1 2HB ARG 1 -6.208 9.601 8.359 6 2HB ARG 1 1HB ARG 1 -5.330 11.075 8.041 7 1HG ARG 1 2HG ARG 1 -7.057 10.188 5.751 8 2HG ARG 1 1HG ARG 1 -7.954 10.433 7.224 9 1HD ARG 1 2HD ARG 1 -7.959 12.671 6.841 10 2HD ARG 1 1HD ARG 1 -6.214 12.717 7.006 11 HE ARG 1 HE ARG 1 -6.020 12.269 4.569 12 1HH1 ARG 1 2HH2 ARG 1 -7.480 14.846 5.088 13 2HH1 ARG 1 1HH2 ARG 1 -8.860 14.792 4.055 14 1HH2 ARG 1 2HH1 ARG 1 -8.362 11.288 3.585 15 2HH2 ARG 1 1HH1 ARG 1 -9.402 12.584 3.133 16 H SER 2 H SER 2 -2.259 9.628 7.299 17 HA SER 2 HA SER 2 -1.819 11.673 5.275 18 1HB SER 2 2HB SER 2 0.003 12.077 7.515 19 2HB SER 2 1HB SER 2 -1.308 13.169 7.053 20 HG SER 2 HG SER 2 -1.214 11.771 9.221 21 1HN ABA 3 HN ABA 3 0.676 11.814 5.023 22 HA ABA 3 HA ABA 3 1.713 9.518 3.914 23 1HB ABA 3 1HB ABA 3 2.644 11.702 3.510 24 2HB ABA 3 2HB ABA 3 3.939 10.705 4.102 25 1HG ABA 3 1HG ABA 3 2.471 12.151 6.259 26 2HG ABA 3 2HG ABA 3 3.352 13.181 5.142 27 3HG ABA 3 3HG ABA 3 4.190 11.920 6.028 28 H ILE 4 H ILE 4 3.425 7.959 4.657 29 HA ILE 4 HA ILE 4 3.362 7.558 7.605 30 HB ILE 4 HB ILE 4 2.294 5.722 6.961 31 1HG1 ILE 4 2HG1 ILE 4 4.767 4.806 7.391 32 2HG1 ILE 4 1HG1 ILE 4 3.406 3.778 7.070 33 1HG2 ILE 4 1HG2 ILE 4 2.229 4.690 4.626 34 2HG2 ILE 4 2HG2 ILE 4 3.178 6.075 4.105 35 3HG2 ILE 4 3HG2 ILE 4 1.611 6.313 4.846 36 1HD1 ILE 4 1HD1 ILE 4 4.584 4.525 4.512 37 2HD1 ILE 4 2HD1 ILE 4 4.412 2.936 5.228 38 3HD1 ILE 4 3HD1 ILE 4 5.815 3.908 5.583 39 H ASP 5 H ASP 5 5.599 5.823 5.489 40 HA ASP 5 HA ASP 5 7.816 7.258 6.817 41 1HB ASP 5 2HB ASP 5 7.332 4.922 7.631 42 2HB ASP 5 1HB ASP 5 7.824 4.288 6.081 43 H THR 6 H THR 6 8.805 4.816 4.647 44 HA THR 6 HA THR 6 10.418 6.479 3.105 45 HB THR 6 HB THR 6 10.125 4.195 1.519 46 HG1 THR 6 1HG THR 6 8.881 2.887 2.621 47 1HG2 THR 6 1HG2 THR 6 11.427 4.292 4.300 48 2HG2 THR 6 2HG2 THR 6 12.236 4.802 2.828 49 3HG2 THR 6 3HG2 THR 6 11.796 3.115 3.054 50 H ILE 7 H ILE 7 7.161 6.649 2.808 51 HA ILE 7 HA ILE 7 6.966 6.795 -0.068 52 HB ILE 7 HB ILE 7 4.705 6.883 0.390 53 1HG1 ILE 7 2HG1 ILE 7 4.408 9.009 1.424 54 2HG1 ILE 7 1HG1 ILE 7 3.609 7.846 2.430 55 1HG2 ILE 7 1HG2 ILE 7 5.796 4.948 1.725 56 2HG2 ILE 7 2HG2 ILE 7 4.129 5.341 2.112 57 3HG2 ILE 7 3HG2 ILE 7 5.423 5.879 3.164 58 1HD1 ILE 7 1HD1 ILE 7 6.107 7.903 3.627 59 2HD1 ILE 7 2HD1 ILE 7 4.820 8.945 4.122 60 3HD1 ILE 7 3HD1 ILE 7 6.011 9.529 3.011 61 HA PRO 8 HA PRO 8 7.692 11.246 -0.416 62 1HB PRO 8 2HB PRO 8 5.248 12.245 -1.449 63 2HB PRO 8 1HB PRO 8 6.601 11.683 -2.434 64 1HG PRO 8 2HG PRO 8 4.124 10.197 -1.587 65 2HG PRO 8 1HG PRO 8 4.989 10.111 -3.124 66 1HD PRO 8 2HD PRO 8 5.196 8.161 -1.213 67 2HD PRO 8 1HD PRO 8 6.605 8.593 -2.206 68 H LYS 9 H LYS 9 7.677 12.348 1.361 69 HA LYS 9 HA LYS 9 5.733 12.023 3.479 70 1HB LYS 9 2HB LYS 9 8.377 12.964 3.340 71 2HB LYS 9 1HB LYS 9 7.502 14.446 3.646 72 1HG LYS 9 2HG LYS 9 6.655 13.650 5.742 73 2HG LYS 9 1HG LYS 9 6.949 11.969 5.330 74 1HD LYS 9 2HD LYS 9 9.160 12.025 6.004 75 2HD LYS 9 1HD LYS 9 9.438 13.596 5.302 76 1HE LYS 9 2HE LYS 9 9.709 13.903 7.663 77 2HE LYS 9 1HE LYS 9 8.185 14.657 7.243 78 1HZ LYS 9 1HZ LYS 9 7.692 11.948 7.844 79 2HZ LYS 9 2HZ LYS 9 7.150 13.310 8.674 80 3HZ LYS 9 3HZ LYS 9 8.629 12.600 9.109 81 H SER 10 H SER 10 3.938 12.490 2.069 82 HA SER 10 HA SER 10 3.035 15.275 2.384 83 1HB SER 10 2HB SER 10 3.420 13.883 -0.316 84 2HB SER 10 1HB SER 10 2.256 15.208 -0.131 85 HG SER 10 HG SER 10 4.699 15.664 1.081 86 H ARG 11 H ARG 11 1.179 13.504 0.135 87 HA ARG 11 HA ARG 11 -0.669 12.665 2.256 88 1HB ARG 11 2HB ARG 11 -2.434 13.289 0.648 89 2HB ARG 11 1HB ARG 11 -1.453 14.666 1.090 90 1HG ARG 11 2HG ARG 11 -0.204 13.445 -1.229 91 2HG ARG 11 1HG ARG 11 -1.903 13.335 -1.533 92 1HD ARG 11 2HD ARG 11 -0.357 15.476 -2.244 93 2HD ARG 11 1HD ARG 11 -2.092 15.548 -2.043 94 HE ARG 11 HE ARG 11 -0.271 16.265 0.252 95 1HH1 ARG 11 2HH1 ARG 11 -0.573 18.416 -1.590 96 2HH1 ARG 11 1HH1 ARG 11 -1.959 19.297 -1.075 97 1HH2 ARG 11 1HH2 ARG 11 -3.024 16.455 0.813 98 2HH2 ARG 11 2HH2 ARG 11 -3.488 18.078 0.430 99 H CYS 12 H CYS 12 1.211 10.719 1.159 100 HA CYS 12 HA CYS 12 -0.762 8.994 -0.226 101 1HB CYS 12 2HB CYS 12 0.820 8.188 -1.620 102 2HB CYS 12 1HB CYS 12 1.533 9.742 -1.438 103 H THR 13 H THR 13 -1.186 7.142 0.859 104 HA THR 13 HA THR 13 0.654 6.172 2.890 105 HB THR 13 HB THR 13 -0.662 6.792 4.684 106 HG1 THR 13 1HG THR 13 -2.710 5.755 3.028 107 1HG2 THR 13 1HG2 THR 13 -0.973 8.973 3.697 108 2HG2 THR 13 2HG2 THR 13 -2.575 8.472 4.229 109 3HG2 THR 13 3HG2 THR 13 -2.137 8.395 2.536 110 H ALA 14 H ALA 14 0.264 3.925 3.414 111 HA ALA 14 HA ALA 14 -0.959 2.568 1.192 112 1HB ALA 14 1HB ALA 14 0.291 0.849 2.208 113 2HB ALA 14 2HB ALA 14 -0.950 0.725 3.435 114 3HB ALA 14 3HB ALA 14 0.444 1.758 3.703 115 H PHE 15 H PHE 15 -2.165 4.196 3.870 116 HA PHE 15 HA PHE 15 -4.607 2.709 4.289 117 1HB PHE 15 2HB PHE 15 -4.309 5.532 5.161 118 2HB PHE 15 1HB PHE 15 -4.863 4.126 6.044 119 HD1 PHE 15 1HD PHE 15 -2.722 2.218 5.967 120 HD2 PHE 15 2HD PHE 15 -2.442 6.442 6.252 121 HE1 PHE 15 1HE PHE 15 -0.514 2.001 6.924 122 HE2 PHE 15 2HE PHE 15 -0.246 6.270 7.215 123 HZ PHE 15 HZ PHE 15 0.784 4.024 7.592 124 H GLN 16 H GLN 16 -3.522 4.470 1.838 125 HA GLN 16 HA GLN 16 -6.145 5.030 0.706 126 1HB GLN 16 2HB GLN 16 -4.612 7.402 0.212 127 2HB GLN 16 1HB GLN 16 -6.227 7.194 0.871 128 1HG GLN 16 2HG GLN 16 -5.144 6.763 3.138 129 2HG GLN 16 1HG GLN 16 -3.640 7.173 2.347 130 1HE2 GLN 16 1HE2 GLN 16 -5.422 9.109 0.668 131 2HE2 GLN 16 2HE2 GLN 16 -5.534 10.479 1.678 132 H CYS 17 H CYS 17 -2.769 5.936 0.136 133 HA CYS 17 HA CYS 17 -2.502 6.235 -2.511 134 1HB CYS 17 2HB CYS 17 -0.457 5.564 -0.720 135 2HB CYS 17 1HB CYS 17 -0.578 4.111 -1.588 136 H LYS 18 H LYS 18 -2.707 3.260 -1.024 137 HA LYS 18 HA LYS 18 -4.107 1.908 -3.073 138 1HB LYS 18 2HB LYS 18 -1.578 2.210 -3.947 139 2HB LYS 18 1HB LYS 18 -1.238 0.883 -2.873 140 1HG LYS 18 2HG LYS 18 -1.760 0.036 -5.146 141 2HG LYS 18 1HG LYS 18 -2.969 -0.495 -4.001 142 1HD LYS 18 2HD LYS 18 -4.687 0.641 -5.057 143 2HD LYS 18 1HD LYS 18 -3.794 2.140 -5.030 144 1HE LYS 18 2HE LYS 18 -3.896 1.976 -7.180 145 2HE LYS 18 1HE LYS 18 -2.389 1.100 -6.922 146 1HZ LYS 18 1HZ LYS 18 -3.318 -0.754 -7.813 147 2HZ LYS 18 2HZ LYS 18 -4.734 0.122 -8.132 148 3HZ LYS 18 3HZ LYS 18 -4.575 -0.708 -6.676 149 H HIS 19 H HIS 19 -5.200 1.588 -1.131 150 HA HIS 19 HA HIS 19 -4.802 0.380 1.158 151 1HB HIS 19 2HB HIS 19 -7.010 -0.024 -0.886 152 2HB HIS 19 1HB HIS 19 -7.104 -0.797 0.680 153 HD1 HIS 19 1HD HIS 19 -6.936 0.780 2.756 154 HD2 HIS 19 2HD HIS 19 -7.577 2.660 -0.901 155 HE1 HIS 19 1HE HIS 19 -7.714 3.109 3.164 156 H SER 20 H SER 20 -6.252 -2.152 -0.787 157 HA SER 20 HA SER 20 -4.790 -4.142 0.615 158 1HB SER 20 2HB SER 20 -6.234 -4.955 -1.898 159 2HB SER 20 1HB SER 20 -6.517 -5.486 -0.241 160 HG SER 20 HG SER 20 -8.150 -4.111 -0.310 161 H ALA 21 H ALA 21 -2.918 -2.486 -0.807 162 HA ALA 21 HA ALA 21 -1.501 -4.624 -2.282 163 1HB ALA 21 1HB ALA 21 -1.559 -1.765 -3.185 164 2HB ALA 21 2HB ALA 21 -2.706 -2.940 -3.857 165 3HB ALA 21 3HB ALA 21 -0.957 -3.148 -4.073 166 H LYS 22 H LYS 22 -1.548 -2.536 0.273 167 HA LYS 22 HA LYS 22 0.986 -1.363 0.046 168 1HB LYS 22 2HB LYS 22 1.036 -1.393 2.571 169 2HB LYS 22 1HB LYS 22 -0.596 -1.057 2.038 170 1HG LYS 22 2HG LYS 22 -1.283 -3.388 2.474 171 2HG LYS 22 1HG LYS 22 0.356 -3.790 2.993 172 1HD LYS 22 2HD LYS 22 0.060 -1.783 4.671 173 2HD LYS 22 1HD LYS 22 -1.641 -1.917 4.296 174 1HE LYS 22 2HE LYS 22 -0.959 -3.139 6.383 175 2HE LYS 22 1HE LYS 22 -1.778 -4.155 5.212 176 1HZ LYS 22 1HZ LYS 22 1.004 -4.274 4.679 177 2HZ LYS 22 2HZ LYS 22 -0.024 -5.505 5.266 178 3HZ LYS 22 3HZ LYS 22 0.768 -4.464 6.333 179 H TYR 23 H TYR 23 0.197 -4.534 1.225 180 HA TYR 23 HA TYR 23 2.862 -5.502 1.559 181 1HB TYR 23 2HB TYR 23 1.705 -7.771 1.438 182 2HB TYR 23 1HB TYR 23 1.066 -6.687 2.646 183 HD1 TYR 23 1HD TYR 23 -1.186 -5.572 2.261 184 HD2 TYR 23 2HD TYR 23 0.360 -8.428 -0.504 185 HE1 TYR 23 1HE TYR 23 -3.404 -5.874 1.334 186 HE2 TYR 23 2HE TYR 23 -1.885 -8.722 -1.426 187 HH TYR 23 HH TYR 23 -4.155 -6.890 -1.376 188 H ARG 24 H ARG 24 1.248 -4.763 -1.238 189 HA ARG 24 HA ARG 24 2.766 -6.679 -2.854 190 1HB ARG 24 2HB ARG 24 0.358 -4.972 -3.172 191 2HB ARG 24 1HB ARG 24 1.304 -5.234 -4.608 192 1HG ARG 24 2HG ARG 24 0.994 -7.635 -4.473 193 2HG ARG 24 1HG ARG 24 0.541 -7.568 -2.789 194 1HD ARG 24 2HD ARG 24 -1.326 -7.901 -4.609 195 2HD ARG 24 1HD ARG 24 -1.631 -6.831 -3.244 196 HE ARG 24 HE ARG 24 -1.356 -4.915 -4.693 197 1HH1 ARG 24 2HH1 ARG 24 -3.043 -6.522 -6.377 198 2HH1 ARG 24 1HH1 ARG 24 -2.252 -6.601 -7.903 199 1HH2 ARG 24 1HH2 ARG 24 0.800 -5.535 -6.363 200 2HH2 ARG 24 2HH2 ARG 24 0.146 -5.999 -7.885 201 H LEU 25 H LEU 25 2.532 -3.152 -2.311 202 HA LEU 25 HA LEU 25 4.805 -2.947 -4.201 203 1HB LEU 25 2HB LEU 25 4.144 -0.361 -3.134 204 2HB LEU 25 1HB LEU 25 4.063 -1.046 -4.720 205 HG LEU 25 HG LEU 25 1.989 -0.156 -4.422 206 1HD1 LEU 25 1HD1 LEU 25 0.603 -1.756 -5.052 207 2HD1 LEU 25 2HD1 LEU 25 1.204 -2.937 -3.915 208 3HD1 LEU 25 3HD1 LEU 25 2.151 -2.553 -5.334 209 1HD2 LEU 25 1HD2 LEU 25 2.066 -1.442 -1.744 210 2HD2 LEU 25 2HD2 LEU 25 0.590 -0.784 -2.445 211 3HD2 LEU 25 3HD2 LEU 25 1.986 0.263 -2.148 212 H SER 26 H SER 26 3.690 -1.777 -1.107 213 HA SER 26 HA SER 26 5.803 -2.674 0.481 214 1HB SER 26 2HB SER 26 6.773 -0.089 0.686 215 2HB SER 26 1HB SER 26 7.441 -1.206 -0.517 216 HG SER 26 HG SER 26 6.436 -0.113 -2.034 217 H PHE 27 H PHE 27 4.440 0.321 -0.098 218 HA PHE 27 HA PHE 27 2.352 0.262 1.926 219 1HB PHE 27 2HB PHE 27 4.703 2.171 2.177 220 2HB PHE 27 1HB PHE 27 3.178 2.360 2.985 221 HD1 PHE 27 1HD PHE 27 6.345 0.679 2.968 222 HD2 PHE 27 2HD PHE 27 2.424 0.477 4.613 223 HE1 PHE 27 1HE PHE 27 7.144 -0.879 4.670 224 HE2 PHE 27 2HE PHE 27 3.220 -1.085 6.313 225 HZ PHE 27 HZ PHE 27 5.587 -1.780 6.352 226 H CYS 28 H CYS 28 4.221 2.482 -0.063 227 HA CYS 28 HA CYS 28 1.699 3.795 -0.993 228 1HB CYS 28 2HB CYS 28 4.234 4.737 0.026 229 2HB CYS 28 1HB CYS 28 3.880 5.566 -1.395 230 H ARG 29 H ARG 29 1.630 4.352 -3.106 231 HA ARG 29 HA ARG 29 3.668 3.766 -5.056 232 1HB ARG 29 2HB ARG 29 2.735 1.574 -4.157 233 2HB ARG 29 1HB ARG 29 1.381 1.795 -5.235 234 1HG ARG 29 2HG ARG 29 4.182 2.224 -6.257 235 2HG ARG 29 1HG ARG 29 3.770 0.580 -5.913 236 1HD ARG 29 2HD ARG 29 2.191 2.396 -7.786 237 2HD ARG 29 1HD ARG 29 3.371 1.169 -8.248 238 HE ARG 29 HE ARG 29 1.234 0.209 -6.465 239 1HH1 ARG 29 2HH1 ARG 29 0.110 1.255 -8.946 240 2HH1 ARG 29 1HH1 ARG 29 0.003 -0.084 -10.038 241 1HH2 ARG 29 1HH2 ARG 29 2.344 -1.805 -7.913 242 2HH2 ARG 29 2HH2 ARG 29 1.395 -2.074 -9.323 243 H LYS 30 H LYS 30 0.328 3.064 -5.888 244 HA LYS 30 HA LYS 30 0.276 4.530 -8.258 245 1HB LYS 30 2HB LYS 30 -1.294 2.810 -7.727 246 2HB LYS 30 1HB LYS 30 -1.928 3.691 -6.352 247 1HG LYS 30 2HG LYS 30 -2.057 5.096 -8.975 248 2HG LYS 30 1HG LYS 30 -3.011 3.647 -8.930 249 1HD LYS 30 2HD LYS 30 -4.681 4.760 -7.813 250 2HD LYS 30 1HD LYS 30 -3.610 4.861 -6.442 251 1HE LYS 30 2HE LYS 30 -4.615 7.086 -7.310 252 2HE LYS 30 1HE LYS 30 -2.933 7.060 -6.873 253 1HZ LYS 30 1HZ LYS 30 -3.909 7.841 -9.306 254 2HZ LYS 30 2HZ LYS 30 -3.214 6.333 -9.605 255 3HZ LYS 30 3HZ LYS 30 -2.286 7.524 -8.854 256 H THR 31 H THR 31 -0.126 5.883 -5.166 257 HA THR 31 HA THR 31 -0.942 8.572 -6.214 258 HB THR 31 HB THR 31 -1.048 7.469 -3.474 259 HG1 THR 31 1HG THR 31 -2.411 6.039 -4.445 260 1HG2 THR 31 1HG2 THR 31 -3.073 9.292 -4.911 261 2HG2 THR 31 2HG2 THR 31 -1.671 9.974 -4.081 262 3HG2 THR 31 3HG2 THR 31 -2.890 9.087 -3.173 263 H CYS 32 H CYS 32 1.399 6.822 -5.333 264 HA CYS 32 HA CYS 32 3.267 8.761 -4.122 265 1HB CYS 32 2HB CYS 32 3.410 5.775 -4.243 266 2HB CYS 32 1HB CYS 32 4.170 6.881 -3.146 267 H GLY 33 H GLY 33 5.532 8.190 -4.837 268 1HA GLY 33 2HA GLY 33 5.726 7.683 -7.782 269 2HA GLY 33 1HA GLY 33 6.512 9.095 -7.050 270 H THR 34 H THR 34 6.050 6.069 -5.503 271 HA THR 34 HA THR 34 8.998 5.698 -5.292 272 HB THR 34 HB THR 34 8.436 5.597 -3.074 273 HG1 THR 34 1HG THR 34 8.259 3.581 -2.496 274 1HG2 THR 34 1HG2 THR 34 6.123 5.231 -2.225 275 2HG2 THR 34 2HG2 THR 34 5.568 4.918 -3.855 276 3HG2 THR 34 3HG2 THR 34 6.178 6.521 -3.413 277 1HN ABA 35 HN ABA 35 6.586 3.144 -5.049 278 HA ABA 35 HA ABA 35 8.226 1.484 -6.932 279 1HB ABA 35 1HB ABA 35 6.388 0.508 -4.710 280 2HB ABA 35 2HB ABA 35 8.072 0.912 -4.424 281 1HG ABA 35 1HG ABA 35 6.876 -1.441 -5.818 282 2HG ABA 35 2HG ABA 35 8.311 -1.374 -4.807 283 3HG ABA 35 3HG ABA 35 8.384 -0.858 -6.492 Start of MODEL 4 1 1H ARG 1 1H ARG 1 -5.408 9.397 8.609 2 2H ARG 1 2H ARG 1 -5.301 9.879 6.983 3 3H ARG 1 3H ARG 1 -6.586 10.430 7.945 4 HA ARG 1 HA ARG 1 -5.357 12.238 8.445 5 1HB ARG 1 2HB ARG 1 -4.481 10.461 10.277 6 2HB ARG 1 1HB ARG 1 -3.029 10.441 9.300 7 1HG ARG 1 2HG ARG 1 -2.322 12.431 10.086 8 2HG ARG 1 1HG ARG 1 -3.861 13.221 9.860 9 1HD ARG 1 2HD ARG 1 -3.549 11.258 12.169 10 2HD ARG 1 1HD ARG 1 -2.834 12.854 12.290 11 HE ARG 1 HE ARG 1 -5.161 13.789 11.825 12 1HH1 ARG 1 2HH1 ARG 1 -4.609 12.134 14.390 13 2HH1 ARG 1 1HH1 ARG 1 -6.120 11.350 14.630 14 1HH2 ARG 1 2HH2 ARG 1 -7.147 12.213 11.335 15 2HH2 ARG 1 1HH2 ARG 1 -7.679 11.417 12.765 16 H SER 2 H SER 2 -2.865 13.109 7.984 17 HA SER 2 HA SER 2 -2.621 12.972 5.149 18 1HB SER 2 2HB SER 2 -0.401 14.135 6.840 19 2HB SER 2 1HB SER 2 -1.303 14.893 5.516 20 HG SER 2 HG SER 2 -2.468 15.761 7.065 21 1HN ABA 3 HN ABA 3 0.323 13.104 5.147 22 HA ABA 3 HA ABA 3 0.789 10.315 4.601 23 1HB ABA 3 1HB ABA 3 2.102 11.978 3.365 24 2HB ABA 3 2HB ABA 3 3.216 11.040 4.322 25 1HG ABA 3 1HG ABA 3 2.273 13.877 4.820 26 2HG ABA 3 2HG ABA 3 3.903 13.272 4.712 27 3HG ABA 3 3HG ABA 3 2.943 12.927 6.138 28 H ILE 4 H ILE 4 2.645 9.168 5.542 29 HA ILE 4 HA ILE 4 2.735 9.390 8.499 30 HB ILE 4 HB ILE 4 1.584 7.407 8.183 31 1HG1 ILE 4 2HG1 ILE 4 4.023 6.579 8.814 32 2HG1 ILE 4 1HG1 ILE 4 2.677 5.511 8.587 33 1HG2 ILE 4 1HG2 ILE 4 0.953 7.625 5.945 34 2HG2 ILE 4 2HG2 ILE 4 1.571 5.986 6.056 35 3HG2 ILE 4 3HG2 ILE 4 2.547 7.238 5.316 36 1HD1 ILE 4 1HD1 ILE 4 3.538 4.490 6.738 37 2HD1 ILE 4 2HD1 ILE 4 5.071 5.167 7.256 38 3HD1 ILE 4 3HD1 ILE 4 4.128 5.975 6.021 39 H ASP 5 H ASP 5 4.960 7.170 7.324 40 HA ASP 5 HA ASP 5 6.959 9.196 6.628 41 1HB ASP 5 2HB ASP 5 6.871 7.729 9.206 42 2HB ASP 5 1HB ASP 5 8.381 7.431 8.358 43 H THR 6 H THR 6 6.202 8.097 4.688 44 HA THR 6 HA THR 6 7.733 5.582 4.182 45 HB THR 6 HB THR 6 5.385 5.344 3.474 46 HG1 THR 6 1HG THR 6 6.646 4.708 1.809 47 1HG2 THR 6 1HG2 THR 6 4.361 7.496 3.438 48 2HG2 THR 6 2HG2 THR 6 4.518 7.159 1.734 49 3HG2 THR 6 3HG2 THR 6 5.663 8.234 2.514 50 H ILE 7 H ILE 7 7.317 7.160 1.319 51 HA ILE 7 HA ILE 7 9.963 8.567 1.585 52 HB ILE 7 HB ILE 7 8.698 6.903 -0.610 53 1HG1 ILE 7 2HG1 ILE 7 11.607 7.104 -0.030 54 2HG1 ILE 7 1HG1 ILE 7 10.590 6.469 1.248 55 1HG2 ILE 7 1HG2 ILE 7 9.257 8.964 -1.897 56 2HG2 ILE 7 2HG2 ILE 7 10.503 7.776 -2.207 57 3HG2 ILE 7 3HG2 ILE 7 10.797 9.087 -1.074 58 1HD1 ILE 7 1HD1 ILE 7 11.401 4.627 -0.228 59 2HD1 ILE 7 2HD1 ILE 7 10.618 5.388 -1.607 60 3HD1 ILE 7 3HD1 ILE 7 9.647 4.766 -0.275 61 HA PRO 8 HA PRO 8 7.699 11.594 -0.913 62 1HB PRO 8 2HB PRO 8 5.062 11.352 -1.840 63 2HB PRO 8 1HB PRO 8 6.440 10.797 -2.795 64 1HG PRO 8 2HG PRO 8 4.635 9.268 -0.943 65 2HG PRO 8 1HG PRO 8 5.274 8.717 -2.488 66 1HD PRO 8 2HD PRO 8 6.294 7.896 -0.078 67 2HD PRO 8 1HD PRO 8 7.284 8.038 -1.543 68 H LYS 9 H LYS 9 7.651 12.613 1.077 69 HA LYS 9 HA LYS 9 5.463 12.207 2.982 70 1HB LYS 9 2HB LYS 9 8.101 13.027 3.349 71 2HB LYS 9 1HB LYS 9 7.297 14.587 3.351 72 1HG LYS 9 2HG LYS 9 5.831 13.964 5.140 73 2HG LYS 9 1HG LYS 9 6.271 12.267 5.052 74 1HD LYS 9 2HD LYS 9 8.596 12.886 5.877 75 2HD LYS 9 1HD LYS 9 8.069 14.554 6.004 76 1HE LYS 9 2HE LYS 9 7.630 13.780 8.193 77 2HE LYS 9 1HE LYS 9 6.057 13.580 7.450 78 1HZ LYS 9 1HZ LYS 9 7.586 11.578 8.661 79 2HZ LYS 9 2HZ LYS 9 7.697 11.239 7.071 80 3HZ LYS 9 3HZ LYS 9 6.177 11.359 7.789 81 H SER 10 H SER 10 4.075 12.671 1.207 82 HA SER 10 HA SER 10 3.135 15.503 1.078 83 1HB SER 10 2HB SER 10 2.816 13.249 -1.018 84 2HB SER 10 1HB SER 10 2.222 14.904 -1.206 85 HG SER 10 HG SER 10 4.274 15.437 -1.754 86 H ARG 11 H ARG 11 1.148 13.067 -0.251 87 HA ARG 11 HA ARG 11 -0.211 12.402 2.270 88 1HB ARG 11 2HB ARG 11 -1.353 14.446 1.639 89 2HB ARG 11 1HB ARG 11 -1.393 14.047 -0.047 90 1HG ARG 11 2HG ARG 11 -2.696 11.996 1.694 91 2HG ARG 11 1HG ARG 11 -3.408 13.566 1.931 92 1HD ARG 11 2HD ARG 11 -4.071 11.703 -0.048 93 2HD ARG 11 1HD ARG 11 -4.569 13.391 -0.071 94 HE ARG 11 HE ARG 11 -1.967 12.551 -1.313 95 1HH1 ARG 11 1HH2 ARG 11 -2.748 15.356 -1.625 96 2HH1 ARG 11 2HH2 ARG 11 -3.592 15.441 -3.131 97 1HH2 ARG 11 2HH1 ARG 11 -4.033 11.918 -3.037 98 2HH2 ARG 11 1HH1 ARG 11 -4.395 13.295 -4.016 99 H CYS 12 H CYS 12 0.873 10.504 1.700 100 HA CYS 12 HA CYS 12 -0.761 8.812 -0.044 101 1HB CYS 12 2HB CYS 12 0.890 8.185 -1.437 102 2HB CYS 12 1HB CYS 12 1.545 9.737 -1.151 103 H THR 13 H THR 13 -1.002 6.807 0.966 104 HA THR 13 HA THR 13 0.840 5.887 2.955 105 HB THR 13 HB THR 13 -0.414 6.372 4.822 106 HG1 THR 13 1HG THR 13 -2.930 6.537 4.188 107 1HG2 THR 13 1HG2 THR 13 -1.762 8.271 2.869 108 2HG2 THR 13 2HG2 THR 13 -0.569 8.694 4.053 109 3HG2 THR 13 3HG2 THR 13 -2.199 8.308 4.559 110 H ALA 14 H ALA 14 0.182 3.653 3.535 111 HA ALA 14 HA ALA 14 -1.077 2.474 1.205 112 1HB ALA 14 1HB ALA 14 0.566 1.544 3.446 113 2HB ALA 14 2HB ALA 14 0.131 0.669 1.984 114 3HB ALA 14 3HB ALA 14 -0.887 0.557 3.411 115 H PHE 15 H PHE 15 -2.199 4.110 3.833 116 HA PHE 15 HA PHE 15 -4.593 2.563 4.353 117 1HB PHE 15 2HB PHE 15 -4.223 5.333 5.347 118 2HB PHE 15 1HB PHE 15 -4.809 3.893 6.151 119 HD1 PHE 15 1HD PHE 15 -2.599 1.970 5.757 120 HD2 PHE 15 2HD PHE 15 -2.497 6.108 6.741 121 HE1 PHE 15 1HE PHE 15 -0.429 1.666 6.777 122 HE2 PHE 15 2HE PHE 15 -0.333 5.833 7.771 123 HZ PHE 15 HZ PHE 15 0.752 3.592 7.817 124 H GLN 16 H GLN 16 -3.439 4.442 1.967 125 HA GLN 16 HA GLN 16 -6.123 5.118 1.017 126 1HB GLN 16 2HB GLN 16 -4.671 7.439 0.371 127 2HB GLN 16 1HB GLN 16 -6.087 7.235 1.384 128 1HG GLN 16 2HG GLN 16 -4.735 6.851 3.331 129 2HG GLN 16 1HG GLN 16 -3.271 6.888 2.316 130 1HE2 GLN 16 1HE2 GLN 16 -6.074 8.690 3.312 131 2HE2 GLN 16 2HE2 GLN 16 -5.434 10.253 3.044 132 H CYS 17 H CYS 17 -2.773 5.899 0.275 133 HA CYS 17 HA CYS 17 -2.635 6.267 -2.387 134 1HB CYS 17 2HB CYS 17 -0.537 5.516 -0.623 135 2HB CYS 17 1HB CYS 17 -0.720 4.098 -1.543 136 H LYS 18 H LYS 18 -2.643 3.192 -0.911 137 HA LYS 18 HA LYS 18 -4.310 2.057 -2.960 138 1HB LYS 18 2HB LYS 18 -2.043 2.299 -4.074 139 2HB LYS 18 1HB LYS 18 -1.392 1.196 -2.904 140 1HG LYS 18 2HG LYS 18 -1.911 -0.087 -4.916 141 2HG LYS 18 1HG LYS 18 -3.047 -0.542 -3.679 142 1HD LYS 18 2HD LYS 18 -4.063 1.773 -5.218 143 2HD LYS 18 1HD LYS 18 -3.674 0.453 -6.282 144 1HE LYS 18 2HE LYS 18 -5.589 -0.635 -5.770 145 2HE LYS 18 1HE LYS 18 -5.105 -0.761 -4.094 146 1HZ LYS 18 1HZ LYS 18 -6.017 1.881 -4.532 147 2HZ LYS 18 2HZ LYS 18 -6.685 0.664 -3.567 148 3HZ LYS 18 3HZ LYS 18 -7.164 0.814 -5.167 149 H HIS 19 H HIS 19 -5.285 1.659 -0.729 150 HA HIS 19 HA HIS 19 -4.582 0.124 1.313 151 1HB HIS 19 2HB HIS 19 -7.097 -0.192 -0.385 152 2HB HIS 19 1HB HIS 19 -6.918 -0.810 1.241 153 HD1 HIS 19 1HD HIS 19 -6.995 0.887 3.149 154 HD2 HIS 19 2HD HIS 19 -7.271 2.595 -0.644 155 HE1 HIS 19 1HE HIS 19 -7.670 3.268 3.350 156 H SER 20 H SER 20 -6.223 -1.801 -1.192 157 HA SER 20 HA SER 20 -4.844 -4.156 -0.367 158 1HB SER 20 2HB SER 20 -6.264 -4.369 -2.944 159 2HB SER 20 1HB SER 20 -6.613 -5.133 -1.390 160 HG SER 20 HG SER 20 -8.244 -3.759 -1.424 161 H ALA 21 H ALA 21 -2.822 -3.248 -0.712 162 HA ALA 21 HA ALA 21 -1.335 -4.502 -2.752 163 1HB ALA 21 1HB ALA 21 -0.661 -2.721 -4.200 164 2HB ALA 21 2HB ALA 21 -1.294 -1.503 -3.116 165 3HB ALA 21 3HB ALA 21 -2.393 -2.490 -4.088 166 H LYS 22 H LYS 22 -1.605 -2.567 0.017 167 HA LYS 22 HA LYS 22 1.073 -1.663 0.119 168 1HB LYS 22 2HB LYS 22 0.741 -1.454 2.530 169 2HB LYS 22 1HB LYS 22 -0.813 -1.137 1.775 170 1HG LYS 22 2HG LYS 22 -1.733 -3.210 2.432 171 2HG LYS 22 1HG LYS 22 -0.144 -3.917 2.770 172 1HD LYS 22 2HD LYS 22 0.210 -2.728 4.670 173 2HD LYS 22 1HD LYS 22 -0.989 -1.488 4.307 174 1HE LYS 22 2HE LYS 22 -2.826 -2.901 4.908 175 2HE LYS 22 1HE LYS 22 -1.854 -4.360 4.798 176 1HZ LYS 22 1HZ LYS 22 -0.645 -2.658 6.678 177 2HZ LYS 22 2HZ LYS 22 -1.356 -4.168 6.929 178 3HZ LYS 22 3HZ LYS 22 -2.287 -2.764 7.074 179 H TYR 23 H TYR 23 -0.014 -4.837 0.241 180 HA TYR 23 HA TYR 23 2.495 -5.882 1.449 181 1HB TYR 23 2HB TYR 23 1.127 -8.124 0.968 182 2HB TYR 23 1HB TYR 23 0.669 -7.075 2.296 183 HD1 TYR 23 1HD TYR 23 -0.352 -8.239 -1.076 184 HD2 TYR 23 2HD TYR 23 -1.289 -5.637 2.163 185 HE1 TYR 23 1HE TYR 23 -2.608 -7.891 -1.979 186 HE2 TYR 23 2HE TYR 23 -3.523 -5.301 1.260 187 HH TYR 23 HH TYR 23 -4.923 -7.225 -0.904 188 H ARG 24 H ARG 24 1.578 -4.821 -1.371 189 HA ARG 24 HA ARG 24 3.118 -6.682 -3.027 190 1HB ARG 24 2HB ARG 24 0.848 -4.831 -3.499 191 2HB ARG 24 1HB ARG 24 1.933 -5.234 -4.823 192 1HG ARG 24 2HG ARG 24 1.401 -7.542 -4.731 193 2HG ARG 24 1HG ARG 24 0.848 -7.455 -3.080 194 1HD ARG 24 2HD ARG 24 -0.825 -7.594 -5.197 195 2HD ARG 24 1HD ARG 24 -1.241 -6.868 -3.646 196 HE ARG 24 HE ARG 24 -1.113 -4.702 -4.607 197 1HH1 ARG 24 2HH1 ARG 24 -2.263 -6.283 -6.883 198 2HH1 ARG 24 1HH1 ARG 24 -1.370 -5.764 -8.252 199 1HH2 ARG 24 1HH2 ARG 24 1.058 -4.273 -6.062 200 2HH2 ARG 24 2HH2 ARG 24 0.710 -4.476 -7.734 201 H LEU 25 H LEU 25 2.685 -3.150 -2.503 202 HA LEU 25 HA LEU 25 5.173 -2.791 -4.044 203 1HB LEU 25 2HB LEU 25 4.432 -0.291 -2.825 204 2HB LEU 25 1HB LEU 25 4.345 -0.805 -4.474 205 HG LEU 25 HG LEU 25 2.209 0.038 -3.980 206 1HD1 LEU 25 1HD1 LEU 25 0.985 -1.478 -5.015 207 2HD1 LEU 25 2HD1 LEU 25 1.425 -2.776 -3.924 208 3HD1 LEU 25 3HD1 LEU 25 2.520 -2.313 -5.212 209 1HD2 LEU 25 1HD2 LEU 25 0.856 -0.848 -2.176 210 2HD2 LEU 25 2HD2 LEU 25 2.278 0.051 -1.678 211 3HD2 LEU 25 3HD2 LEU 25 2.271 -1.702 -1.580 212 H SER 26 H SER 26 3.936 -1.554 -1.016 213 HA SER 26 HA SER 26 5.609 -2.882 0.825 214 1HB SER 26 2HB SER 26 6.666 -0.103 -0.028 215 2HB SER 26 1HB SER 26 7.089 -0.861 1.502 216 HG SER 26 HG SER 26 7.470 -2.556 -0.620 217 H PHE 27 H PHE 27 4.378 0.259 -0.010 218 HA PHE 27 HA PHE 27 2.377 0.278 2.072 219 1HB PHE 27 2HB PHE 27 4.856 2.014 2.302 220 2HB PHE 27 1HB PHE 27 3.333 2.526 2.962 221 HD1 PHE 27 1HD PHE 27 6.318 0.963 3.757 222 HD2 PHE 27 2HD PHE 27 2.134 0.478 4.432 223 HE1 PHE 27 1HE PHE 27 6.792 -0.388 5.724 224 HE2 PHE 27 2HE PHE 27 2.613 -0.871 6.398 225 HZ PHE 27 HZ PHE 27 4.949 -1.310 7.071 226 H CYS 28 H CYS 28 4.302 2.578 0.199 227 HA CYS 28 HA CYS 28 1.803 3.828 -0.828 228 1HB CYS 28 2HB CYS 28 4.399 4.823 0.154 229 2HB CYS 28 1HB CYS 28 3.885 5.605 -1.271 230 H ARG 29 H ARG 29 1.820 4.510 -2.947 231 HA ARG 29 HA ARG 29 3.729 4.027 -4.990 232 1HB ARG 29 2HB ARG 29 3.062 1.688 -4.211 233 2HB ARG 29 1HB ARG 29 1.572 1.882 -5.083 234 1HG ARG 29 2HG ARG 29 3.296 2.645 -6.996 235 2HG ARG 29 1HG ARG 29 4.463 1.816 -6.002 236 1HD ARG 29 2HD ARG 29 3.702 0.190 -7.571 237 2HD ARG 29 1HD ARG 29 2.830 -0.221 -6.099 238 HE ARG 29 HE ARG 29 0.913 1.117 -6.966 239 1HH1 ARG 29 1HH2 ARG 29 3.271 1.828 -9.021 240 2HH1 ARG 29 2HH2 ARG 29 2.569 1.327 -10.503 241 1HH2 ARG 29 2HH1 ARG 29 -0.038 -0.373 -8.693 242 2HH2 ARG 29 1HH1 ARG 29 0.518 -0.071 -10.300 243 H LYS 30 H LYS 30 0.390 3.090 -5.582 244 HA LYS 30 HA LYS 30 -0.155 4.539 -7.812 245 1HB LYS 30 2HB LYS 30 -1.887 3.715 -5.516 246 2HB LYS 30 1HB LYS 30 -2.597 4.795 -6.672 247 1HG LYS 30 2HG LYS 30 -1.346 2.855 -8.320 248 2HG LYS 30 1HG LYS 30 -1.939 1.929 -6.960 249 1HD LYS 30 2HD LYS 30 -3.898 1.889 -8.093 250 2HD LYS 30 1HD LYS 30 -4.137 3.476 -7.400 251 1HE LYS 30 2HE LYS 30 -2.690 4.115 -9.691 252 2HE LYS 30 1HE LYS 30 -3.499 2.660 -10.239 253 1HZ LYS 30 1HZ LYS 30 -5.365 4.330 -8.903 254 2HZ LYS 30 2HZ LYS 30 -5.363 3.839 -10.528 255 3HZ LYS 30 3HZ LYS 30 -4.519 5.228 -10.064 256 H THR 31 H THR 31 -0.601 6.060 -4.721 257 HA THR 31 HA THR 31 -1.225 8.725 -5.874 258 HB THR 31 HB THR 31 -1.236 7.665 -3.080 259 HG1 THR 31 1HG THR 31 -3.715 7.856 -4.164 260 1HG2 THR 31 1HG2 THR 31 -3.014 9.495 -2.747 261 2HG2 THR 31 2HG2 THR 31 -2.775 10.006 -4.429 262 3HG2 THR 31 3HG2 THR 31 -1.484 10.193 -3.249 263 H CYS 32 H CYS 32 1.132 6.907 -4.906 264 HA CYS 32 HA CYS 32 2.956 8.916 -3.774 265 1HB CYS 32 2HB CYS 32 3.377 5.983 -4.048 266 2HB CYS 32 1HB CYS 32 4.040 7.093 -2.901 267 H GLY 33 H GLY 33 5.022 9.068 -4.317 268 1HA GLY 33 2HA GLY 33 5.570 8.827 -7.245 269 2HA GLY 33 1HA GLY 33 6.269 10.057 -6.197 270 H THR 34 H THR 34 5.863 6.685 -5.636 271 HA THR 34 HA THR 34 8.864 6.361 -5.460 272 HB THR 34 HB THR 34 8.170 5.817 -3.274 273 HG1 THR 34 1HG THR 34 8.873 3.825 -3.407 274 1HG2 THR 34 1HG2 THR 34 5.876 5.851 -2.973 275 2HG2 THR 34 2HG2 THR 34 6.005 4.120 -3.169 276 3HG2 THR 34 3HG2 THR 34 5.537 5.114 -4.527 277 1HN ABA 35 HN ABA 35 6.382 3.862 -5.800 278 HA ABA 35 HA ABA 35 7.648 3.041 -8.389 279 1HB ABA 35 1HB ABA 35 7.308 0.696 -7.731 280 2HB ABA 35 2HB ABA 35 6.479 1.187 -6.267 281 1HG ABA 35 1HG ABA 35 9.187 0.634 -6.356 282 2HG ABA 35 2HG ABA 35 8.434 1.667 -5.145 283 3HG ABA 35 3HG ABA 35 9.195 2.378 -6.556 Start of MODEL 5 1 1H ARG 1 1H ARG 1 -5.302 10.018 8.081 2 2H ARG 1 2H ARG 1 -6.293 11.369 8.342 3 3H ARG 1 3H ARG 1 -4.625 11.577 8.217 4 HA ARG 1 HA ARG 1 -5.479 10.300 5.833 5 1HB ARG 1 2HB ARG 1 -7.749 11.367 6.409 6 2HB ARG 1 1HB ARG 1 -6.927 12.901 6.623 7 1HG ARG 1 2HG ARG 1 -6.633 13.294 4.377 8 2HG ARG 1 1HG ARG 1 -6.642 11.612 3.912 9 1HD ARG 1 2HD ARG 1 -9.190 12.651 5.184 10 2HD ARG 1 1HD ARG 1 -8.791 13.285 3.602 11 HE ARG 1 HE ARG 1 -8.715 10.320 3.958 12 1HH1 ARG 1 2HH2 ARG 1 -8.625 11.395 1.264 13 2HH1 ARG 1 1HH2 ARG 1 -10.267 11.434 0.722 14 1HH2 ARG 1 2HH1 ARG 1 -11.435 11.087 4.067 15 2HH2 ARG 1 1HH1 ARG 1 -11.989 11.199 2.443 16 H SER 2 H SER 2 -3.210 10.802 7.106 17 HA SER 2 HA SER 2 -2.087 13.013 5.586 18 1HB SER 2 2HB SER 2 -1.029 12.596 8.391 19 2HB SER 2 1HB SER 2 -1.410 14.123 7.584 20 HG SER 2 HG SER 2 -3.135 14.030 8.780 21 1HN ABA 3 HN ABA 3 0.507 12.712 5.992 22 HA ABA 3 HA ABA 3 1.292 10.395 4.662 23 1HB ABA 3 1HB ABA 3 2.916 12.152 4.753 24 2HB ABA 3 2HB ABA 3 3.596 10.923 5.793 25 1HG ABA 3 1HG ABA 3 2.440 13.551 6.602 26 2HG ABA 3 2HG ABA 3 3.831 12.686 7.220 27 3HG ABA 3 3HG ABA 3 2.226 12.193 7.708 28 H ILE 4 H ILE 4 2.939 8.724 5.613 29 HA ILE 4 HA ILE 4 1.765 7.579 8.093 30 HB ILE 4 HB ILE 4 1.374 5.896 6.574 31 1HG1 ILE 4 2HG1 ILE 4 3.641 5.129 7.886 32 2HG1 ILE 4 1HG1 ILE 4 2.666 4.112 6.870 33 1HG2 ILE 4 1HG2 ILE 4 2.562 5.612 4.337 34 2HG2 ILE 4 2HG2 ILE 4 3.438 7.085 4.690 35 3HG2 ILE 4 3HG2 ILE 4 1.697 7.120 4.589 36 1HD1 ILE 4 1HD1 ILE 4 4.320 3.814 5.388 37 2HD1 ILE 4 2HD1 ILE 4 5.392 4.624 6.509 38 3HD1 ILE 4 3HD1 ILE 4 4.662 5.511 5.193 39 H ASP 5 H ASP 5 4.706 6.729 6.570 40 HA ASP 5 HA ASP 5 6.449 8.130 8.469 41 1HB ASP 5 2HB ASP 5 6.011 6.109 9.717 42 2HB ASP 5 1HB ASP 5 6.176 5.075 8.318 43 H THR 6 H THR 6 7.307 5.295 6.617 44 HA THR 6 HA THR 6 9.520 5.591 5.463 45 HB THR 6 HB THR 6 7.160 4.894 3.629 46 HG1 THR 6 1HG THR 6 6.592 3.529 5.147 47 1HG2 THR 6 1HG2 THR 6 8.893 3.792 2.506 48 2HG2 THR 6 2HG2 THR 6 9.025 2.765 3.917 49 3HG2 THR 6 3HG2 THR 6 10.046 4.184 3.770 50 H ILE 7 H ILE 7 7.677 6.423 2.513 51 HA ILE 7 HA ILE 7 9.204 8.984 2.439 52 HB ILE 7 HB ILE 7 9.466 8.315 -0.128 53 1HG1 ILE 7 2HG1 ILE 7 9.151 5.566 1.184 54 2HG1 ILE 7 1HG1 ILE 7 8.013 6.267 0.047 55 1HG2 ILE 7 1HG2 ILE 7 11.306 8.575 1.594 56 2HG2 ILE 7 2HG2 ILE 7 11.664 7.336 0.407 57 3HG2 ILE 7 3HG2 ILE 7 11.106 6.881 2.005 58 1HD1 ILE 7 1HD1 ILE 7 9.422 4.768 -1.175 59 2HD1 ILE 7 2HD1 ILE 7 10.888 5.438 -0.475 60 3HD1 ILE 7 3HD1 ILE 7 9.949 6.389 -1.622 61 HA PRO 8 HA PRO 8 4.923 9.684 0.790 62 1HB PRO 8 2HB PRO 8 3.497 10.581 2.880 63 2HB PRO 8 1HB PRO 8 3.671 8.846 2.580 64 1HG PRO 8 2HG PRO 8 5.213 10.620 4.523 65 2HG PRO 8 1HG PRO 8 4.608 8.989 4.815 66 1HD PRO 8 2HD PRO 8 7.238 9.558 4.132 67 2HD PRO 8 1HD PRO 8 6.429 8.008 3.847 68 H LYS 9 H LYS 9 6.099 11.405 -0.232 69 HA LYS 9 HA LYS 9 6.882 13.766 1.253 70 1HB LYS 9 2HB LYS 9 7.819 12.892 -1.017 71 2HB LYS 9 1HB LYS 9 6.391 13.617 -1.739 72 1HG LYS 9 2HG LYS 9 7.365 15.603 -1.754 73 2HG LYS 9 1HG LYS 9 7.431 15.594 -0.006 74 1HD LYS 9 2HD LYS 9 9.628 14.510 0.011 75 2HD LYS 9 1HD LYS 9 9.616 14.306 -1.727 76 1HE LYS 9 2HE LYS 9 9.322 17.103 -0.539 77 2HE LYS 9 1HE LYS 9 10.907 16.362 -0.568 78 1HZ LYS 9 1HZ LYS 9 9.540 17.609 -2.689 79 2HZ LYS 9 2HZ LYS 9 9.774 15.985 -3.103 80 3HZ LYS 9 3HZ LYS 9 11.098 16.960 -2.690 81 H SER 10 H SER 10 4.080 13.085 1.570 82 HA SER 10 HA SER 10 2.841 15.618 1.695 83 1HB SER 10 2HB SER 10 2.493 14.175 -0.948 84 2HB SER 10 1HB SER 10 1.021 14.891 -0.282 85 HG SER 10 HG SER 10 3.474 16.163 -0.808 86 H ARG 11 H ARG 11 0.505 13.394 0.561 87 HA ARG 11 HA ARG 11 0.032 12.297 3.249 88 1HB ARG 11 2HB ARG 11 -2.420 12.709 2.626 89 2HB ARG 11 1HB ARG 11 -1.496 14.092 3.188 90 1HG ARG 11 2HG ARG 11 -1.073 14.409 0.529 91 2HG ARG 11 1HG ARG 11 -2.450 13.342 0.416 92 1HD ARG 11 2HD ARG 11 -3.400 15.583 0.399 93 2HD ARG 11 1HD ARG 11 -3.644 15.039 2.056 94 HE ARG 11 HE ARG 11 -1.360 16.217 2.488 95 1HH1 ARG 11 2HH1 ARG 11 -1.054 17.350 -0.191 96 2HH1 ARG 11 1HH1 ARG 11 -1.730 18.930 -0.110 97 1HH2 ARG 11 1HH2 ARG 11 -3.389 18.129 2.917 98 2HH2 ARG 11 2HH2 ARG 11 -3.134 19.405 1.798 99 H CYS 12 H CYS 12 1.288 10.688 1.663 100 HA CYS 12 HA CYS 12 -0.764 8.990 0.359 101 1HB CYS 12 2HB CYS 12 0.796 8.176 -1.159 102 2HB CYS 12 1HB CYS 12 1.513 9.716 -0.967 103 H THR 13 H THR 13 -1.163 7.033 1.329 104 HA THR 13 HA THR 13 0.760 5.847 3.149 105 HB THR 13 HB THR 13 -0.503 6.226 5.074 106 HG1 THR 13 1HG THR 13 -3.038 6.310 4.407 107 1HG2 THR 13 1HG2 THR 13 -0.726 8.559 4.405 108 2HG2 THR 13 2HG2 THR 13 -2.345 8.099 4.875 109 3HG2 THR 13 3HG2 THR 13 -1.899 8.163 3.190 110 H ALA 14 H ALA 14 -0.011 3.588 3.691 111 HA ALA 14 HA ALA 14 -1.124 2.499 1.226 112 1HB ALA 14 1HB ALA 14 0.575 1.524 3.282 113 2HB ALA 14 2HB ALA 14 -0.062 0.600 1.932 114 3HB ALA 14 3HB ALA 14 -0.893 0.577 3.480 115 H PHE 15 H PHE 15 -2.328 3.977 3.882 116 HA PHE 15 HA PHE 15 -4.735 2.421 4.299 117 1HB PHE 15 2HB PHE 15 -4.373 5.174 5.384 118 2HB PHE 15 1HB PHE 15 -5.013 3.730 6.122 119 HD1 PHE 15 1HD PHE 15 -2.663 5.912 6.845 120 HD2 PHE 15 2HD PHE 15 -2.861 1.777 5.837 121 HE1 PHE 15 1HE PHE 15 -0.570 5.550 7.999 122 HE2 PHE 15 2HE PHE 15 -0.764 1.394 6.983 123 HZ PHE 15 HZ PHE 15 0.421 3.279 8.097 124 H GLN 16 H GLN 16 -3.464 4.389 2.026 125 HA GLN 16 HA GLN 16 -6.088 5.129 0.987 126 1HB GLN 16 2HB GLN 16 -4.407 7.477 0.592 127 2HB GLN 16 1HB GLN 16 -5.987 7.328 1.330 128 1HG GLN 16 2HG GLN 16 -4.864 6.551 3.425 129 2HG GLN 16 1HG GLN 16 -3.330 6.863 2.597 130 1HE2 GLN 16 1HE2 GLN 16 -6.353 8.330 3.657 131 2HE2 GLN 16 2HE2 GLN 16 -5.713 9.926 3.758 132 H CYS 17 H CYS 17 -2.678 5.863 0.260 133 HA CYS 17 HA CYS 17 -2.543 6.321 -2.401 134 1HB CYS 17 2HB CYS 17 -0.500 5.445 -0.672 135 2HB CYS 17 1HB CYS 17 -0.708 4.029 -1.618 136 H LYS 18 H LYS 18 -2.715 3.217 -1.030 137 HA LYS 18 HA LYS 18 -4.484 2.225 -3.011 138 1HB LYS 18 2HB LYS 18 -2.388 2.311 -4.340 139 2HB LYS 18 1HB LYS 18 -1.563 1.331 -3.155 140 1HG LYS 18 2HG LYS 18 -2.215 -0.081 -5.120 141 2HG LYS 18 1HG LYS 18 -2.920 -0.601 -3.622 142 1HD LYS 18 2HD LYS 18 -4.931 -0.655 -4.730 143 2HD LYS 18 1HD LYS 18 -4.989 1.039 -4.424 144 1HE LYS 18 2HE LYS 18 -5.286 1.248 -6.624 145 2HE LYS 18 1HE LYS 18 -3.532 1.167 -6.691 146 1HZ LYS 18 1HZ LYS 18 -3.703 -0.767 -7.821 147 2HZ LYS 18 2HZ LYS 18 -5.384 -0.634 -7.775 148 3HZ LYS 18 3HZ LYS 18 -4.580 -1.434 -6.518 149 H HIS 19 H HIS 19 -5.496 1.695 -0.986 150 HA HIS 19 HA HIS 19 -4.831 0.253 1.131 151 1HB HIS 19 2HB HIS 19 -7.243 -0.052 -0.703 152 2HB HIS 19 1HB HIS 19 -7.165 -0.794 0.889 153 HD1 HIS 19 1HD HIS 19 -7.196 0.774 2.904 154 HD2 HIS 19 2HD HIS 19 -7.387 2.747 -0.764 155 HE1 HIS 19 1HE HIS 19 -7.806 3.156 3.267 156 H SER 20 H SER 20 -6.193 -1.893 -1.407 157 HA SER 20 HA SER 20 -4.842 -4.128 -0.299 158 1HB SER 20 2HB SER 20 -5.890 -4.523 -3.064 159 2HB SER 20 1HB SER 20 -6.444 -5.252 -1.559 160 HG SER 20 HG SER 20 -8.058 -3.889 -1.845 161 H ALA 21 H ALA 21 -2.709 -2.446 -1.005 162 HA ALA 21 HA ALA 21 -1.297 -4.406 -2.631 163 1HB ALA 21 1HB ALA 21 -0.507 -2.810 -4.266 164 2HB ALA 21 2HB ALA 21 -1.055 -1.455 -3.306 165 3HB ALA 21 3HB ALA 21 -2.230 -2.477 -4.158 166 H LYS 22 H LYS 22 -1.510 -2.645 0.055 167 HA LYS 22 HA LYS 22 1.143 -1.612 0.206 168 1HB LYS 22 2HB LYS 22 0.738 -1.516 2.628 169 2HB LYS 22 1HB LYS 22 -0.811 -1.254 1.845 170 1HG LYS 22 2HG LYS 22 -1.606 -3.423 2.344 171 2HG LYS 22 1HG LYS 22 -0.015 -3.996 2.863 172 1HD LYS 22 2HD LYS 22 0.041 -2.267 4.646 173 2HD LYS 22 1HD LYS 22 -1.594 -1.775 4.244 174 1HE LYS 22 2HE LYS 22 -0.718 -4.516 5.296 175 2HE LYS 22 1HE LYS 22 -1.599 -3.287 6.188 176 1HZ LYS 22 1HZ LYS 22 -2.978 -3.698 3.816 177 2HZ LYS 22 2HZ LYS 22 -3.474 -4.115 5.380 178 3HZ LYS 22 3HZ LYS 22 -2.633 -5.250 4.438 179 H TYR 23 H TYR 23 -0.155 -4.743 0.419 180 HA TYR 23 HA TYR 23 2.362 -5.963 1.357 181 1HB TYR 23 2HB TYR 23 0.955 -8.087 1.061 182 2HB TYR 23 1HB TYR 23 0.381 -6.932 2.231 183 HD1 TYR 23 1HD TYR 23 -0.339 -8.461 -1.052 184 HD2 TYR 23 2HD TYR 23 -1.667 -5.630 1.839 185 HE1 TYR 23 1HE TYR 23 -2.552 -8.418 -2.097 186 HE2 TYR 23 2HE TYR 23 -3.869 -5.597 0.790 187 HH TYR 23 HH TYR 23 -4.903 -7.882 -1.433 188 H ARG 24 H ARG 24 1.582 -4.629 -1.349 189 HA ARG 24 HA ARG 24 2.931 -6.594 -3.082 190 1HB ARG 24 2HB ARG 24 0.679 -4.669 -3.486 191 2HB ARG 24 1HB ARG 24 1.738 -4.965 -4.844 192 1HG ARG 24 2HG ARG 24 1.069 -7.218 -5.025 193 2HG ARG 24 1HG ARG 24 0.936 -7.412 -3.299 194 1HD ARG 24 2HD ARG 24 -1.227 -7.543 -4.728 195 2HD ARG 24 1HD ARG 24 -1.247 -6.678 -3.196 196 HE ARG 24 HE ARG 24 -1.371 -4.589 -4.377 197 1HH1 ARG 24 2HH1 ARG 24 -3.317 -6.022 -5.897 198 2HH1 ARG 24 1HH1 ARG 24 -2.853 -5.882 -7.551 199 1HH2 ARG 24 1HH2 ARG 24 0.429 -4.936 -6.406 200 2HH2 ARG 24 2HH2 ARG 24 -0.431 -5.099 -7.887 201 H LEU 25 H LEU 25 2.687 -3.052 -2.551 202 HA LEU 25 HA LEU 25 5.288 -2.827 -3.933 203 1HB LEU 25 2HB LEU 25 4.650 -0.280 -2.840 204 2HB LEU 25 1HB LEU 25 4.531 -0.818 -4.478 205 HG LEU 25 HG LEU 25 2.484 0.221 -3.945 206 1HD1 LEU 25 1HD1 LEU 25 2.565 -2.144 -5.219 207 2HD1 LEU 25 2HD1 LEU 25 1.068 -1.260 -4.919 208 3HD1 LEU 25 3HD1 LEU 25 1.533 -2.577 -3.889 209 1HD2 LEU 25 1HD2 LEU 25 1.053 -0.567 -2.163 210 2HD2 LEU 25 2HD2 LEU 25 2.562 0.170 -1.633 211 3HD2 LEU 25 3HD2 LEU 25 2.362 -1.574 -1.589 212 H SER 26 H SER 26 3.901 -1.619 -0.941 213 HA SER 26 HA SER 26 5.541 -2.910 0.960 214 1HB SER 26 2HB SER 26 6.501 -0.047 0.237 215 2HB SER 26 1HB SER 26 6.882 -0.840 1.753 216 HG SER 26 HG SER 26 7.448 -2.449 -0.386 217 H PHE 27 H PHE 27 4.247 0.207 0.081 218 HA PHE 27 HA PHE 27 2.098 0.063 2.014 219 1HB PHE 27 2HB PHE 27 4.474 1.911 2.437 220 2HB PHE 27 1HB PHE 27 2.887 2.389 2.965 221 HD1 PHE 27 1HD PHE 27 1.737 0.964 4.813 222 HD2 PHE 27 2HD PHE 27 5.750 0.267 3.570 223 HE1 PHE 27 1HE PHE 27 2.130 -0.361 6.810 224 HE2 PHE 27 2HE PHE 27 6.150 -1.059 5.566 225 HZ PHE 27 HZ PHE 27 4.336 -1.388 7.220 226 H CYS 28 H CYS 28 4.002 2.532 0.490 227 HA CYS 28 HA CYS 28 1.697 3.768 -0.888 228 1HB CYS 28 2HB CYS 28 4.251 4.673 0.345 229 2HB CYS 28 1HB CYS 28 3.873 5.505 -1.082 230 H ARG 29 H ARG 29 1.976 4.549 -2.984 231 HA ARG 29 HA ARG 29 4.058 4.093 -4.823 232 1HB ARG 29 2HB ARG 29 3.507 1.796 -4.343 233 2HB ARG 29 1HB ARG 29 1.947 1.975 -5.135 234 1HG ARG 29 2HG ARG 29 4.007 3.205 -6.791 235 2HG ARG 29 1HG ARG 29 4.660 1.691 -6.249 236 1HD ARG 29 2HD ARG 29 1.976 2.064 -7.633 237 2HD ARG 29 1HD ARG 29 3.484 1.553 -8.404 238 HE ARG 29 HE ARG 29 2.349 0.052 -6.070 239 1HH1 ARG 29 2HH1 ARG 29 1.258 -0.700 -8.686 240 2HH1 ARG 29 1HH1 ARG 29 2.267 -1.985 -9.243 241 1HH2 ARG 29 1HH2 ARG 29 4.752 -1.015 -6.885 242 2HH2 ARG 29 2HH2 ARG 29 4.448 -2.224 -8.080 243 H LYS 30 H LYS 30 0.805 3.192 -5.776 244 HA LYS 30 HA LYS 30 0.601 4.787 -8.002 245 1HB LYS 30 2HB LYS 30 -1.322 3.327 -6.340 246 2HB LYS 30 1HB LYS 30 -2.065 4.810 -6.879 247 1HG LYS 30 2HG LYS 30 -0.762 2.720 -8.701 248 2HG LYS 30 1HG LYS 30 -2.483 3.044 -8.581 249 1HD LYS 30 2HD LYS 30 -1.542 5.578 -9.183 250 2HD LYS 30 1HD LYS 30 -0.317 4.641 -9.984 251 1HE LYS 30 2HE LYS 30 -3.295 4.179 -10.452 252 2HE LYS 30 1HE LYS 30 -2.394 5.379 -11.354 253 1HZ LYS 30 1HZ LYS 30 -2.570 2.648 -11.920 254 2HZ LYS 30 2HZ LYS 30 -0.961 2.932 -11.438 255 3HZ LYS 30 3HZ LYS 30 -1.641 3.810 -12.698 256 H THR 31 H THR 31 -0.222 6.048 -4.845 257 HA THR 31 HA THR 31 -0.785 8.778 -5.900 258 HB THR 31 HB THR 31 -1.039 7.612 -3.175 259 HG1 THR 31 1HG THR 31 -3.442 7.949 -4.346 260 1HG2 THR 31 1HG2 THR 31 -1.239 10.096 -3.188 261 2HG2 THR 31 2HG2 THR 31 -2.851 9.442 -2.940 262 3HG2 THR 31 3HG2 THR 31 -2.366 10.035 -4.539 263 H CYS 32 H CYS 32 1.503 6.894 -4.799 264 HA CYS 32 HA CYS 32 3.063 8.884 -3.293 265 1HB CYS 32 2HB CYS 32 3.556 5.999 -3.790 266 2HB CYS 32 1HB CYS 32 4.187 7.008 -2.525 267 H GLY 33 H GLY 33 5.323 9.048 -3.548 268 1HA GLY 33 2HA GLY 33 6.091 9.182 -6.449 269 2HA GLY 33 1HA GLY 33 6.720 10.256 -5.192 270 H THR 34 H THR 34 6.163 6.875 -5.057 271 HA THR 34 HA THR 34 9.105 6.429 -4.559 272 HB THR 34 HB THR 34 7.829 5.882 -2.566 273 HG1 THR 34 1HG THR 34 9.237 4.057 -3.869 274 1HG2 THR 34 1HG2 THR 34 5.686 5.191 -4.224 275 2HG2 THR 34 2HG2 THR 34 5.791 4.862 -2.511 276 3HG2 THR 34 3HG2 THR 34 6.243 3.623 -3.645 277 1HN ABA 35 HN ABA 35 6.732 3.957 -5.436 278 HA ABA 35 HA ABA 35 8.351 3.353 -7.876 279 1HB ABA 35 1HB ABA 35 8.064 0.980 -7.417 280 2HB ABA 35 2HB ABA 35 6.954 1.298 -6.105 281 1HG ABA 35 1HG ABA 35 9.578 0.790 -5.644 282 2HG ABA 35 2HG ABA 35 8.653 1.873 -4.611 283 3HG ABA 35 3HG ABA 35 9.700 2.525 -5.871 Start of MODEL 6 1 1H ARG 1 1H ARG 1 -2.119 16.013 10.700 2 2H ARG 1 2H ARG 1 -0.658 15.624 9.943 3 3H ARG 1 3H ARG 1 -1.597 14.402 10.652 4 HA ARG 1 HA ARG 1 -2.634 14.085 8.694 5 1HB ARG 1 2HB ARG 1 -3.344 17.071 8.895 6 2HB ARG 1 1HB ARG 1 -4.132 15.898 7.863 7 1HG ARG 1 2HG ARG 1 -4.496 14.543 10.169 8 2HG ARG 1 1HG ARG 1 -4.217 16.095 10.914 9 1HD ARG 1 2HD ARG 1 -6.654 15.375 10.480 10 2HD ARG 1 1HD ARG 1 -6.205 17.022 10.087 11 HE ARG 1 HE ARG 1 -6.163 14.970 7.907 12 1HH1 ARG 1 2HH1 ARG 1 -5.858 17.788 7.280 13 2HH1 ARG 1 1HH1 ARG 1 -7.440 18.341 6.871 14 1HH2 ARG 1 2HH2 ARG 1 -8.896 15.484 8.404 15 2HH2 ARG 1 1HH2 ARG 1 -9.307 16.918 7.552 16 H SER 2 H SER 2 -0.923 13.549 7.494 17 HA SER 2 HA SER 2 -0.264 14.855 5.151 18 1HB SER 2 2HB SER 2 1.573 15.473 7.527 19 2HB SER 2 1HB SER 2 2.364 15.151 5.983 20 HG SER 2 HG SER 2 0.427 17.075 6.637 21 1HN ABA 3 HN ABA 3 2.364 13.558 4.950 22 HA ABA 3 HA ABA 3 1.438 10.843 4.573 23 1HB ABA 3 1HB ABA 3 4.327 10.964 4.420 24 2HB ABA 3 2HB ABA 3 3.705 12.462 3.768 25 1HG ABA 3 1HG ABA 3 3.938 10.289 2.242 26 2HG ABA 3 2HG ABA 3 2.609 11.396 2.014 27 3HG ABA 3 3HG ABA 3 2.396 9.893 2.920 28 H ILE 4 H ILE 4 3.418 9.089 5.324 29 HA ILE 4 HA ILE 4 3.439 9.172 8.239 30 HB ILE 4 HB ILE 4 3.588 6.734 7.945 31 1HG1 ILE 4 2HG1 ILE 4 4.608 6.523 5.613 32 2HG1 ILE 4 1HG1 ILE 4 3.260 5.484 5.920 33 1HG2 ILE 4 1HG2 ILE 4 1.266 6.372 6.962 34 2HG2 ILE 4 2HG2 ILE 4 1.233 8.120 6.722 35 3HG2 ILE 4 3HG2 ILE 4 1.406 7.461 8.342 36 1HD1 ILE 4 1HD1 ILE 4 2.662 6.260 3.878 37 2HD1 ILE 4 2HD1 ILE 4 3.544 7.746 4.034 38 3HD1 ILE 4 3HD1 ILE 4 1.952 7.595 4.758 39 H ASP 5 H ASP 5 5.296 6.765 7.198 40 HA ASP 5 HA ASP 5 7.818 8.261 7.424 41 1HB ASP 5 2HB ASP 5 8.715 6.079 8.235 42 2HB ASP 5 1HB ASP 5 7.326 6.549 9.203 43 H THR 6 H THR 6 6.551 8.180 4.835 44 HA THR 6 HA THR 6 8.090 6.138 3.351 45 HB THR 6 HB THR 6 6.501 7.247 1.421 46 HG1 THR 6 1HG THR 6 5.514 8.923 2.325 47 1HG2 THR 6 1HG2 THR 6 5.504 5.693 3.845 48 2HG2 THR 6 2HG2 THR 6 5.846 5.064 2.243 49 3HG2 THR 6 3HG2 THR 6 4.474 6.129 2.490 50 H ILE 7 H ILE 7 8.166 7.735 0.934 51 HA ILE 7 HA ILE 7 10.557 9.397 1.571 52 HB ILE 7 HB ILE 7 10.192 9.048 -1.310 53 1HG1 ILE 7 2HG1 ILE 7 10.100 6.454 0.294 54 2HG1 ILE 7 1HG1 ILE 7 8.852 7.032 -0.798 55 1HG2 ILE 7 1HG2 ILE 7 12.272 7.782 0.510 56 2HG2 ILE 7 2HG2 ILE 7 12.318 9.462 0.007 57 3HG2 ILE 7 3HG2 ILE 7 12.452 8.190 -1.190 58 1HD1 ILE 7 1HD1 ILE 7 11.638 6.091 -1.547 59 2HD1 ILE 7 2HD1 ILE 7 10.621 6.971 -2.673 60 3HD1 ILE 7 3HD1 ILE 7 10.109 5.413 -2.057 61 HA PRO 8 HA PRO 8 7.877 12.516 -0.666 62 1HB PRO 8 2HB PRO 8 5.244 11.933 -1.327 63 2HB PRO 8 1HB PRO 8 6.554 11.814 -2.507 64 1HG PRO 8 2HG PRO 8 5.201 9.627 -0.942 65 2HG PRO 8 1HG PRO 8 5.896 9.557 -2.556 66 1HD PRO 8 2HD PRO 8 7.104 8.572 -0.262 67 2HD PRO 8 1HD PRO 8 7.993 8.969 -1.750 68 H LYS 9 H LYS 9 7.183 13.804 0.695 69 HA LYS 9 HA LYS 9 5.818 12.836 3.145 70 1HB LYS 9 2HB LYS 9 6.756 14.907 4.128 71 2HB LYS 9 1HB LYS 9 8.002 13.905 3.406 72 1HG LYS 9 2HG LYS 9 8.331 15.367 1.562 73 2HG LYS 9 1HG LYS 9 6.766 16.129 1.762 74 1HD LYS 9 2HD LYS 9 7.378 17.408 3.609 75 2HD LYS 9 1HD LYS 9 8.731 16.395 4.050 76 1HE LYS 9 2HE LYS 9 8.583 18.287 1.669 77 2HE LYS 9 1HE LYS 9 9.572 18.476 3.110 78 1HZ LYS 9 1HZ LYS 9 10.228 17.113 0.760 79 2HZ LYS 9 2HZ LYS 9 10.103 15.939 1.999 80 3HZ LYS 9 3HZ LYS 9 11.148 17.258 2.163 81 H SER 10 H SER 10 4.297 12.936 0.986 82 HA SER 10 HA SER 10 2.710 15.471 1.087 83 1HB SER 10 2HB SER 10 2.567 13.203 -0.997 84 2HB SER 10 1HB SER 10 1.838 14.813 -1.133 85 HG SER 10 HG SER 10 3.744 15.483 -1.805 86 H ARG 11 H ARG 11 0.896 12.837 -0.097 87 HA ARG 11 HA ARG 11 -0.125 12.006 2.517 88 1HB ARG 11 2HB ARG 11 -1.458 13.994 0.781 89 2HB ARG 11 1HB ARG 11 -2.458 12.569 0.935 90 1HG ARG 11 2HG ARG 11 -2.803 12.799 3.176 91 2HG ARG 11 1HG ARG 11 -1.203 13.414 3.495 92 1HD ARG 11 2HD ARG 11 -3.468 15.076 2.325 93 2HD ARG 11 1HD ARG 11 -2.824 15.190 3.961 94 HE ARG 11 HE ARG 11 -1.293 15.915 1.472 95 1HH1 ARG 11 1HH2 ARG 11 -2.425 17.855 3.525 96 2HH1 ARG 11 2HH2 ARG 11 -1.006 18.240 4.433 97 1HH2 ARG 11 2HH1 ARG 11 0.827 15.563 3.083 98 2HH2 ARG 11 1HH1 ARG 11 0.926 16.869 4.201 99 H CYS 12 H CYS 12 1.153 10.342 1.577 100 HA CYS 12 HA CYS 12 -0.418 8.577 -0.200 101 1HB CYS 12 2HB CYS 12 1.360 8.234 -1.568 102 2HB CYS 12 1HB CYS 12 1.949 9.725 -0.985 103 H THR 13 H THR 13 -0.962 6.758 0.989 104 HA THR 13 HA THR 13 0.970 5.682 2.866 105 HB THR 13 HB THR 13 -0.318 6.053 4.771 106 HG1 THR 13 1HG THR 13 -2.788 6.425 4.205 107 1HG2 THR 13 1HG2 THR 13 -1.508 8.178 2.917 108 2HG2 THR 13 2HG2 THR 13 -0.205 8.382 4.051 109 3HG2 THR 13 3HG2 THR 13 -1.852 8.140 4.631 110 H ALA 14 H ALA 14 0.189 3.524 3.536 111 HA ALA 14 HA ALA 14 -0.904 2.315 1.135 112 1HB ALA 14 1HB ALA 14 -0.782 0.456 3.389 113 2HB ALA 14 2HB ALA 14 0.648 1.472 3.443 114 3HB ALA 14 3HB ALA 14 0.278 0.567 1.979 115 H PHE 15 H PHE 15 -2.168 4.018 3.566 116 HA PHE 15 HA PHE 15 -4.644 2.581 4.010 117 1HB PHE 15 2HB PHE 15 -4.149 5.272 5.136 118 2HB PHE 15 1HB PHE 15 -4.820 3.825 5.853 119 HD1 PHE 15 1HD PHE 15 -2.507 5.886 6.718 120 HD2 PHE 15 2HD PHE 15 -2.613 1.860 5.361 121 HE1 PHE 15 1HE PHE 15 -0.398 5.482 7.793 122 HE2 PHE 15 2HE PHE 15 -0.491 1.421 6.419 123 HZ PHE 15 HZ PHE 15 0.672 3.237 7.684 124 H GLN 16 H GLN 16 -3.237 4.447 1.760 125 HA GLN 16 HA GLN 16 -5.813 5.363 0.722 126 1HB GLN 16 2HB GLN 16 -3.858 7.478 0.245 127 2HB GLN 16 1HB GLN 16 -5.503 7.582 0.827 128 1HG GLN 16 2HG GLN 16 -4.680 6.957 3.125 129 2HG GLN 16 1HG GLN 16 -3.069 6.990 2.421 130 1HE2 GLN 16 1HE2 GLN 16 -4.262 9.226 0.624 131 2HE2 GLN 16 2HE2 GLN 16 -4.123 10.628 1.578 132 H CYS 17 H CYS 17 -2.420 5.827 0.124 133 HA CYS 17 HA CYS 17 -2.298 5.994 -2.594 134 1HB CYS 17 2HB CYS 17 -0.229 5.324 -0.696 135 2HB CYS 17 1HB CYS 17 -0.350 3.914 -1.651 136 H LYS 18 H LYS 18 -2.376 3.060 -0.814 137 HA LYS 18 HA LYS 18 -3.908 1.886 -2.963 138 1HB LYS 18 2HB LYS 18 -1.292 2.101 -3.551 139 2HB LYS 18 1HB LYS 18 -1.162 0.612 -2.691 140 1HG LYS 18 2HG LYS 18 -2.350 1.254 -5.382 141 2HG LYS 18 1HG LYS 18 -1.493 -0.166 -4.871 142 1HD LYS 18 2HD LYS 18 -3.517 -1.162 -5.101 143 2HD LYS 18 1HD LYS 18 -3.761 -0.645 -3.465 144 1HE LYS 18 2HE LYS 18 -5.548 0.626 -4.061 145 2HE LYS 18 1HE LYS 18 -4.593 1.518 -5.236 146 1HZ LYS 18 1HZ LYS 18 -5.654 0.428 -6.842 147 2HZ LYS 18 2HZ LYS 18 -6.562 -0.425 -5.716 148 3HZ LYS 18 3HZ LYS 18 -5.080 -1.054 -6.265 149 H HIS 19 H HIS 19 -5.047 1.719 -0.845 150 HA HIS 19 HA HIS 19 -4.740 0.255 1.320 151 1HB HIS 19 2HB HIS 19 -7.026 0.129 -0.670 152 2HB HIS 19 1HB HIS 19 -7.129 -0.530 0.950 153 HD1 HIS 19 1HD HIS 19 -7.186 1.143 2.882 154 HD2 HIS 19 2HD HIS 19 -7.014 2.871 -0.909 155 HE1 HIS 19 1HE HIS 19 -7.690 3.561 3.054 156 H SER 20 H SER 20 -6.360 -1.765 -1.094 157 HA SER 20 HA SER 20 -5.203 -4.133 0.010 158 1HB SER 20 2HB SER 20 -6.582 -4.687 -2.479 159 2HB SER 20 1HB SER 20 -7.174 -4.900 -0.832 160 HG SER 20 HG SER 20 -8.517 -3.390 -1.596 161 H ALA 21 H ALA 21 -3.114 -2.712 -0.806 162 HA ALA 21 HA ALA 21 -1.561 -4.441 -2.529 163 1HB ALA 21 1HB ALA 21 -0.973 -2.781 -4.118 164 2HB ALA 21 2HB ALA 21 -1.782 -1.529 -3.183 165 3HB ALA 21 3HB ALA 21 -2.730 -2.743 -4.063 166 H LYS 22 H LYS 22 -1.948 -2.572 0.198 167 HA LYS 22 HA LYS 22 0.603 -1.354 0.254 168 1HB LYS 22 2HB LYS 22 0.459 -1.421 2.643 169 2HB LYS 22 1HB LYS 22 -1.133 -1.047 1.982 170 1HG LYS 22 2HG LYS 22 -2.013 -3.168 2.624 171 2HG LYS 22 1HG LYS 22 -0.403 -3.854 2.894 172 1HD LYS 22 2HD LYS 22 0.047 -2.511 4.765 173 2HD LYS 22 1HD LYS 22 -1.249 -1.379 4.395 174 1HE LYS 22 2HE LYS 22 -2.848 -3.403 4.844 175 2HE LYS 22 1HE LYS 22 -1.466 -4.122 5.658 176 1HZ LYS 22 1HZ LYS 22 -3.241 -2.195 6.621 177 2HZ LYS 22 2HZ LYS 22 -1.735 -1.418 6.520 178 3HZ LYS 22 3HZ LYS 22 -1.905 -2.830 7.433 179 H TYR 23 H TYR 23 -0.214 -4.629 0.333 180 HA TYR 23 HA TYR 23 2.455 -5.488 1.318 181 1HB TYR 23 2HB TYR 23 1.354 -7.832 1.080 182 2HB TYR 23 1HB TYR 23 0.664 -6.785 2.303 183 HD1 TYR 23 1HD TYR 23 -1.447 -5.436 1.702 184 HD2 TYR 23 2HD TYR 23 0.018 -8.596 -0.750 185 HE1 TYR 23 1HE TYR 23 -3.596 -5.549 0.576 186 HE2 TYR 23 2HE TYR 23 -2.153 -8.721 -1.872 187 HH TYR 23 HH TYR 23 -4.840 -7.625 -0.820 188 H ARG 24 H ARG 24 1.293 -4.481 -1.480 189 HA ARG 24 HA ARG 24 2.749 -6.396 -3.169 190 1HB ARG 24 2HB ARG 24 0.372 -4.820 -3.571 191 2HB ARG 24 1HB ARG 24 1.570 -4.176 -4.662 192 1HG ARG 24 2HG ARG 24 1.229 -5.873 -6.106 193 2HG ARG 24 1HG ARG 24 1.877 -6.979 -4.929 194 1HD ARG 24 2HD ARG 24 -0.419 -7.617 -5.580 195 2HD ARG 24 1HD ARG 24 -0.246 -7.219 -3.865 196 HE ARG 24 HE ARG 24 -0.997 -4.946 -5.574 197 1HH1 ARG 24 1HH2 ARG 24 -1.671 -6.614 -2.775 198 2HH1 ARG 24 2HH2 ARG 24 -3.374 -6.349 -2.783 199 1HH2 ARG 24 2HH1 ARG 24 -3.423 -5.041 -6.021 200 2HH2 ARG 24 1HH1 ARG 24 -4.330 -5.387 -4.585 201 H LEU 25 H LEU 25 2.474 -2.911 -2.587 202 HA LEU 25 HA LEU 25 5.027 -2.524 -4.018 203 1HB LEU 25 2HB LEU 25 4.354 -0.095 -2.673 204 2HB LEU 25 1HB LEU 25 4.213 -0.493 -4.349 205 HG LEU 25 HG LEU 25 2.088 0.394 -3.605 206 1HD1 LEU 25 1HD1 LEU 25 1.079 -2.335 -3.785 207 2HD1 LEU 25 2HD1 LEU 25 2.329 -2.070 -4.972 208 3HD1 LEU 25 3HD1 LEU 25 0.899 -1.038 -4.927 209 1HD2 LEU 25 1HD2 LEU 25 2.216 0.062 -1.331 210 2HD2 LEU 25 2HD2 LEU 25 2.170 -1.678 -1.457 211 3HD2 LEU 25 3HD2 LEU 25 0.773 -0.734 -1.922 212 H SER 26 H SER 26 3.881 -1.502 -0.880 213 HA SER 26 HA SER 26 5.705 -2.869 0.811 214 1HB SER 26 2HB SER 26 6.618 0.015 0.125 215 2HB SER 26 1HB SER 26 7.111 -0.827 1.582 216 HG SER 26 HG SER 26 7.535 -2.314 -0.701 217 H PHE 27 H PHE 27 4.404 0.171 0.084 218 HA PHE 27 HA PHE 27 2.354 0.222 2.063 219 1HB PHE 27 2HB PHE 27 4.828 1.929 2.442 220 2HB PHE 27 1HB PHE 27 3.274 2.435 3.035 221 HD1 PHE 27 1HD PHE 27 6.152 1.210 4.168 222 HD2 PHE 27 2HD PHE 27 2.060 0.027 4.202 223 HE1 PHE 27 1HE PHE 27 6.564 -0.157 6.133 224 HE2 PHE 27 2HE PHE 27 2.466 -1.334 6.165 225 HZ PHE 27 HZ PHE 27 4.725 -1.437 7.170 226 H CYS 28 H CYS 28 4.460 2.296 0.098 227 HA CYS 28 HA CYS 28 2.072 3.725 -0.944 228 1HB CYS 28 2HB CYS 28 4.703 4.626 0.002 229 2HB CYS 28 1HB CYS 28 4.220 5.449 -1.387 230 H ARG 29 H ARG 29 1.851 4.225 -2.901 231 HA ARG 29 HA ARG 29 3.684 3.987 -5.116 232 1HB ARG 29 2HB ARG 29 3.238 1.626 -4.600 233 2HB ARG 29 1HB ARG 29 1.595 1.813 -5.228 234 1HG ARG 29 2HG ARG 29 3.348 3.133 -7.095 235 2HG ARG 29 1HG ARG 29 4.258 1.752 -6.568 236 1HD ARG 29 2HD ARG 29 1.410 1.612 -7.635 237 2HD ARG 29 1HD ARG 29 2.875 1.412 -8.609 238 HE ARG 29 HE ARG 29 2.391 -0.257 -6.168 239 1HH1 ARG 29 2HH1 ARG 29 4.640 -0.004 -8.303 240 2HH1 ARG 29 1HH1 ARG 29 4.575 -1.490 -9.142 241 1HH2 ARG 29 1HH2 ARG 29 1.299 -2.098 -7.687 242 2HH2 ARG 29 2HH2 ARG 29 2.458 -2.793 -8.756 243 H LYS 30 H LYS 30 0.274 3.105 -5.593 244 HA LYS 30 HA LYS 30 -0.178 4.655 -7.842 245 1HB LYS 30 2HB LYS 30 -1.936 3.469 -5.756 246 2HB LYS 30 1HB LYS 30 -2.703 4.726 -6.683 247 1HG LYS 30 2HG LYS 30 -1.164 2.493 -8.079 248 2HG LYS 30 1HG LYS 30 -2.837 2.274 -7.606 249 1HD LYS 30 2HD LYS 30 -3.547 4.190 -8.976 250 2HD LYS 30 1HD LYS 30 -1.902 4.640 -9.334 251 1HE LYS 30 2HE LYS 30 -3.061 1.912 -10.111 252 2HE LYS 30 1HE LYS 30 -3.205 3.319 -11.149 253 1HZ LYS 30 1HZ LYS 30 -0.520 3.179 -10.397 254 2HZ LYS 30 2HZ LYS 30 -1.189 2.884 -11.923 255 3HZ LYS 30 3HZ LYS 30 -0.982 1.595 -10.844 256 H THR 31 H THR 31 -0.112 6.016 -4.784 257 HA THR 31 HA THR 31 -0.973 8.728 -5.707 258 HB THR 31 HB THR 31 -0.975 7.330 -3.049 259 HG1 THR 31 1HG THR 31 -2.541 7.100 -5.080 260 1HG2 THR 31 1HG2 THR 31 -2.310 9.196 -2.201 261 2HG2 THR 31 2HG2 THR 31 -2.499 9.880 -3.813 262 3HG2 THR 31 3HG2 THR 31 -0.940 9.965 -2.992 263 H CYS 32 H CYS 32 1.437 6.784 -4.865 264 HA CYS 32 HA CYS 32 3.297 8.790 -3.783 265 1HB CYS 32 2HB CYS 32 3.713 5.853 -4.032 266 2HB CYS 32 1HB CYS 32 4.380 6.983 -2.901 267 H GLY 33 H GLY 33 5.478 8.699 -4.407 268 1HA GLY 33 2HA GLY 33 5.793 8.388 -7.385 269 2HA GLY 33 1HA GLY 33 6.643 9.613 -6.417 270 H THR 34 H THR 34 5.953 6.243 -5.562 271 HA THR 34 HA THR 34 8.827 5.813 -5.129 272 HB THR 34 HB THR 34 7.742 3.706 -3.987 273 HG1 THR 34 1HG THR 34 5.543 3.791 -3.895 274 1HG2 THR 34 1HG2 THR 34 6.244 5.778 -2.632 275 2HG2 THR 34 2HG2 THR 34 7.786 6.470 -3.127 276 3HG2 THR 34 3HG2 THR 34 7.752 5.024 -2.118 277 1HN ABA 35 HN ABA 35 6.394 3.596 -5.979 278 HA ABA 35 HA ABA 35 7.890 2.694 -8.423 279 1HB ABA 35 1HB ABA 35 7.444 0.365 -7.792 280 2HB ABA 35 2HB ABA 35 6.489 0.869 -6.411 281 1HG ABA 35 1HG ABA 35 9.331 1.880 -6.561 282 2HG ABA 35 2HG ABA 35 9.091 0.197 -6.130 283 3HG ABA 35 3HG ABA 35 8.376 1.463 -5.142 Start of MODEL 7 1 1H ARG 1 1H ARG 1 -4.838 14.578 8.879 2 2H ARG 1 2H ARG 1 -3.385 13.940 8.285 3 3H ARG 1 3H ARG 1 -4.540 12.909 8.993 4 HA ARG 1 HA ARG 1 -5.342 12.534 6.915 5 1HB ARG 1 2HB ARG 1 -6.145 15.426 7.504 6 2HB ARG 1 1HB ARG 1 -6.008 15.070 5.809 7 1HG ARG 1 2HG ARG 1 -8.174 14.487 6.035 8 2HG ARG 1 1HG ARG 1 -7.489 12.929 6.409 9 1HD ARG 1 2HD ARG 1 -7.563 14.177 8.946 10 2HD ARG 1 1HD ARG 1 -8.951 14.869 8.132 11 HE ARG 1 HE ARG 1 -8.531 11.892 8.403 12 1HH1 ARG 1 2HH2 ARG 1 -10.508 12.627 6.491 13 2HH1 ARG 1 1HH2 ARG 1 -11.994 12.722 7.359 14 1HH2 ARG 1 2HH1 ARG 1 -10.171 12.958 10.422 15 2HH2 ARG 1 1HH1 ARG 1 -11.785 12.934 9.813 16 H SER 2 H SER 2 -2.936 12.126 6.846 17 HA SER 2 HA SER 2 -1.875 13.464 4.523 18 1HB SER 2 2HB SER 2 0.255 13.998 6.288 19 2HB SER 2 1HB SER 2 -0.982 15.186 5.859 20 HG SER 2 HG SER 2 -0.567 13.875 8.167 21 1HN ABA 3 HN ABA 3 0.692 12.812 4.647 22 HA ABA 3 HA ABA 3 0.691 9.907 4.403 23 1HB ABA 3 1HB ABA 3 1.970 11.226 2.731 24 2HB ABA 3 2HB ABA 3 3.080 10.293 3.703 25 1HG ABA 3 1HG ABA 3 4.164 12.201 4.280 26 2HG ABA 3 2HG ABA 3 2.754 12.788 5.113 27 3HG ABA 3 3HG ABA 3 2.994 13.205 3.438 28 H ILE 4 H ILE 4 2.254 8.594 5.767 29 HA ILE 4 HA ILE 4 2.754 9.899 8.353 30 HB ILE 4 HB ILE 4 2.860 7.529 9.062 31 1HG1 ILE 4 2HG1 ILE 4 3.371 6.377 6.810 32 2HG1 ILE 4 1HG1 ILE 4 2.154 5.622 7.793 33 1HG2 ILE 4 1HG2 ILE 4 0.887 8.787 9.406 34 2HG2 ILE 4 2HG2 ILE 4 0.403 7.150 8.969 35 3HG2 ILE 4 3HG2 ILE 4 0.297 8.453 7.784 36 1HD1 ILE 4 1HD1 ILE 4 2.003 6.677 5.110 37 2HD1 ILE 4 2HD1 ILE 4 0.732 7.398 6.092 38 3HD1 ILE 4 3HD1 ILE 4 0.881 5.645 5.964 39 H ASP 5 H ASP 5 4.390 7.124 8.093 40 HA ASP 5 HA ASP 5 6.912 8.492 7.534 41 1HB ASP 5 2HB ASP 5 6.423 5.641 8.476 42 2HB ASP 5 1HB ASP 5 7.911 6.566 8.631 43 H THR 6 H THR 6 5.006 7.805 5.265 44 HA THR 6 HA THR 6 6.465 5.672 3.878 45 HB THR 6 HB THR 6 4.676 6.985 2.015 46 HG1 THR 6 1HG THR 6 3.119 7.837 3.167 47 1HG2 THR 6 1HG2 THR 6 4.078 4.906 4.187 48 2HG2 THR 6 2HG2 THR 6 4.517 4.553 2.519 49 3HG2 THR 6 3HG2 THR 6 2.962 5.279 2.881 50 H ILE 7 H ILE 7 7.753 6.352 1.905 51 HA ILE 7 HA ILE 7 9.527 8.473 2.592 52 HB ILE 7 HB ILE 7 9.531 7.891 -0.341 53 1HG1 ILE 7 2HG1 ILE 7 9.691 5.652 1.718 54 2HG1 ILE 7 1HG1 ILE 7 8.625 5.739 0.327 55 1HG2 ILE 7 1HG2 ILE 7 11.705 7.251 1.682 56 2HG2 ILE 7 2HG2 ILE 7 11.396 8.909 1.191 57 3HG2 ILE 7 3HG2 ILE 7 11.874 7.717 0.002 58 1HD1 ILE 7 1HD1 ILE 7 10.363 4.202 -0.304 59 2HD1 ILE 7 2HD1 ILE 7 11.624 5.240 0.322 60 3HD1 ILE 7 3HD1 ILE 7 10.774 5.693 -1.143 61 HA PRO 8 HA PRO 8 7.771 11.315 -0.667 62 1HB PRO 8 2HB PRO 8 5.199 11.126 -1.587 63 2HB PRO 8 1HB PRO 8 6.519 10.180 -2.302 64 1HG PRO 8 2HG PRO 8 4.567 9.401 -0.099 65 2HG PRO 8 1HG PRO 8 4.927 8.427 -1.510 66 1HD PRO 8 2HD PRO 8 6.076 7.990 0.890 67 2HD PRO 8 1HD PRO 8 7.029 7.727 -0.583 68 H LYS 9 H LYS 9 7.656 13.010 0.857 69 HA LYS 9 HA LYS 9 5.672 12.837 2.972 70 1HB LYS 9 2HB LYS 9 8.125 13.917 2.969 71 2HB LYS 9 1HB LYS 9 7.276 15.360 2.451 72 1HG LYS 9 2HG LYS 9 6.140 15.598 4.472 73 2HG LYS 9 1HG LYS 9 6.068 13.871 4.773 74 1HD LYS 9 2HD LYS 9 8.608 13.934 5.199 75 2HD LYS 9 1HD LYS 9 8.488 15.677 5.259 76 1HE LYS 9 2HE LYS 9 6.708 13.853 6.975 77 2HE LYS 9 1HE LYS 9 8.307 14.317 7.513 78 1HZ LYS 9 1HZ LYS 9 5.925 15.778 7.703 79 2HZ LYS 9 2HZ LYS 9 6.973 16.660 6.693 80 3HZ LYS 9 3HZ LYS 9 7.462 16.232 8.259 81 H SER 10 H SER 10 3.860 12.755 1.478 82 HA SER 10 HA SER 10 2.689 15.465 1.060 83 1HB SER 10 2HB SER 10 3.027 13.368 -1.136 84 2HB SER 10 1HB SER 10 1.935 14.758 -1.277 85 HG SER 10 HG SER 10 4.368 15.508 -0.275 86 H ARG 11 H ARG 11 1.114 12.831 -0.472 87 HA ARG 11 HA ARG 11 -0.472 12.274 1.933 88 1HB ARG 11 2HB ARG 11 -1.406 14.155 0.069 89 2HB ARG 11 1HB ARG 11 -2.185 12.706 -0.484 90 1HG ARG 11 2HG ARG 11 -3.670 12.860 1.165 91 2HG ARG 11 1HG ARG 11 -2.422 12.498 2.308 92 1HD ARG 11 2HD ARG 11 -3.611 15.158 1.654 93 2HD ARG 11 1HD ARG 11 -3.118 14.544 3.216 94 HE ARG 11 HE ARG 11 -0.664 14.894 2.249 95 1HH1 ARG 11 1HH2 ARG 11 -2.196 17.155 3.442 96 2HH1 ARG 11 2HH2 ARG 11 -1.978 18.449 2.324 97 1HH2 ARG 11 2HH1 ARG 11 -0.924 16.103 -0.174 98 2HH2 ARG 11 1HH1 ARG 11 -1.172 17.783 0.077 99 H CYS 12 H CYS 12 0.958 10.488 1.446 100 HA CYS 12 HA CYS 12 -0.484 8.457 -0.119 101 1HB CYS 12 2HB CYS 12 1.321 8.032 -1.405 102 2HB CYS 12 1HB CYS 12 1.997 9.492 -0.868 103 H THR 13 H THR 13 -1.091 6.859 1.225 104 HA THR 13 HA THR 13 0.623 5.909 3.366 105 HB THR 13 HB THR 13 -0.880 6.535 5.081 106 HG1 THR 13 1HG THR 13 -3.261 6.689 4.177 107 1HG2 THR 13 1HG2 THR 13 -0.777 8.731 3.850 108 2HG2 THR 13 2HG2 THR 13 -2.316 8.507 4.646 109 3HG2 THR 13 3HG2 THR 13 -2.160 8.260 2.914 110 H ALA 14 H ALA 14 -0.151 3.595 3.823 111 HA ALA 14 HA ALA 14 -1.312 2.600 1.335 112 1HB ALA 14 1HB ALA 14 0.075 1.404 3.717 113 2HB ALA 14 2HB ALA 14 -0.007 0.803 2.067 114 3HB ALA 14 3HB ALA 14 -1.295 0.441 3.199 115 H PHE 15 H PHE 15 -2.630 4.295 3.680 116 HA PHE 15 HA PHE 15 -5.030 2.734 4.187 117 1HB PHE 15 2HB PHE 15 -4.640 5.483 5.237 118 2HB PHE 15 1HB PHE 15 -5.285 4.037 5.973 119 HD1 PHE 15 1HD PHE 15 -2.963 6.199 6.732 120 HD2 PHE 15 2HD PHE 15 -3.108 2.080 5.655 121 HE1 PHE 15 1HE PHE 15 -0.849 5.842 7.841 122 HE2 PHE 15 2HE PHE 15 -0.997 1.698 6.757 123 HZ PHE 15 HZ PHE 15 0.180 3.584 7.897 124 H GLN 16 H GLN 16 -3.703 4.608 1.881 125 HA GLN 16 HA GLN 16 -6.323 5.337 0.820 126 1HB GLN 16 2HB GLN 16 -4.680 7.633 0.376 127 2HB GLN 16 1HB GLN 16 -6.278 7.519 1.118 128 1HG GLN 16 2HG GLN 16 -5.209 7.001 3.297 129 2HG GLN 16 1HG GLN 16 -3.656 7.068 2.450 130 1HE2 GLN 16 1HE2 GLN 16 -5.263 9.320 0.885 131 2HE2 GLN 16 2HE2 GLN 16 -4.966 10.704 1.832 132 H CYS 17 H CYS 17 -2.918 6.092 0.315 133 HA CYS 17 HA CYS 17 -2.736 6.452 -2.347 134 1HB CYS 17 2HB CYS 17 -0.812 5.619 -0.354 135 2HB CYS 17 1HB CYS 17 -0.691 4.436 -1.591 136 H LYS 18 H LYS 18 -2.612 3.386 -0.853 137 HA LYS 18 HA LYS 18 -4.249 2.212 -2.949 138 1HB LYS 18 2HB LYS 18 -2.036 2.491 -4.091 139 2HB LYS 18 1HB LYS 18 -1.275 1.484 -2.893 140 1HG LYS 18 2HG LYS 18 -1.713 0.080 -4.841 141 2HG LYS 18 1HG LYS 18 -2.803 -0.354 -3.543 142 1HD LYS 18 2HD LYS 18 -4.236 1.625 -4.994 143 2HD LYS 18 1HD LYS 18 -3.500 0.595 -6.203 144 1HE LYS 18 2HE LYS 18 -4.403 -1.403 -4.637 145 2HE LYS 18 1HE LYS 18 -5.464 -0.171 -3.989 146 1HZ LYS 18 1HZ LYS 18 -5.793 -1.642 -6.358 147 2HZ LYS 18 2HZ LYS 18 -5.593 0.000 -6.778 148 3HZ LYS 18 3HZ LYS 18 -6.804 -0.486 -5.685 149 H HIS 19 H HIS 19 -5.260 1.838 -0.863 150 HA HIS 19 HA HIS 19 -4.698 0.348 1.259 151 1HB HIS 19 2HB HIS 19 -7.070 -0.009 -0.631 152 2HB HIS 19 1HB HIS 19 -7.027 -0.608 1.010 153 HD1 HIS 19 1HD HIS 19 -7.281 1.058 2.869 154 HD2 HIS 19 2HD HIS 19 -7.285 2.798 -0.917 155 HE1 HIS 19 1HE HIS 19 -8.058 3.421 3.036 156 H SER 20 H SER 20 -5.993 -1.747 -1.402 157 HA SER 20 HA SER 20 -4.688 -3.998 -0.175 158 1HB SER 20 2HB SER 20 -5.659 -4.642 -2.846 159 2HB SER 20 1HB SER 20 -6.398 -5.038 -1.299 160 HG SER 20 HG SER 20 -7.844 -3.632 -1.947 161 H ALA 21 H ALA 21 -2.630 -2.282 -0.808 162 HA ALA 21 HA ALA 21 -1.133 -4.083 -2.564 163 1HB ALA 21 1HB ALA 21 -0.994 -1.083 -2.942 164 2HB ALA 21 2HB ALA 21 -2.058 -2.097 -3.944 165 3HB ALA 21 3HB ALA 21 -0.315 -2.291 -4.014 166 H LYS 22 H LYS 22 -1.360 -2.626 0.322 167 HA LYS 22 HA LYS 22 1.325 -1.587 0.468 168 1HB LYS 22 2HB LYS 22 1.045 -1.781 2.926 169 2HB LYS 22 1HB LYS 22 -0.487 -1.270 2.243 170 1HG LYS 22 2HG LYS 22 -1.414 -3.553 2.428 171 2HG LYS 22 1HG LYS 22 0.143 -4.157 3.012 172 1HD LYS 22 2HD LYS 22 0.040 -2.412 4.822 173 2HD LYS 22 1HD LYS 22 -1.590 -2.048 4.319 174 1HE LYS 22 2HE LYS 22 -1.115 -4.987 4.836 175 2HE LYS 22 1HE LYS 22 -0.798 -3.995 6.246 176 1HZ LYS 22 1HZ LYS 22 -3.210 -3.112 5.126 177 2HZ LYS 22 2HZ LYS 22 -2.969 -3.898 6.617 178 3HZ LYS 22 3HZ LYS 22 -3.296 -4.807 5.231 179 H TYR 23 H TYR 23 -0.027 -4.663 0.250 180 HA TYR 23 HA TYR 23 2.490 -6.043 1.002 181 1HB TYR 23 2HB TYR 23 1.019 -8.078 0.802 182 2HB TYR 23 1HB TYR 23 0.467 -6.906 1.978 183 HD1 TYR 23 1HD TYR 23 -0.163 -8.179 -1.472 184 HD2 TYR 23 2HD TYR 23 -1.652 -5.837 1.762 185 HE1 TYR 23 1HE TYR 23 -2.356 -8.087 -2.542 186 HE2 TYR 23 2HE TYR 23 -3.845 -5.755 0.693 187 HH TYR 23 HH TYR 23 -4.544 -7.522 -2.260 188 H ARG 24 H ARG 24 1.574 -4.471 -1.539 189 HA ARG 24 HA ARG 24 2.482 -6.455 -3.529 190 1HB ARG 24 2HB ARG 24 0.605 -4.210 -3.631 191 2HB ARG 24 1HB ARG 24 1.802 -4.111 -4.900 192 1HG ARG 24 2HG ARG 24 0.833 -5.860 -6.085 193 2HG ARG 24 1HG ARG 24 0.902 -6.898 -4.698 194 1HD ARG 24 2HD ARG 24 -1.430 -6.537 -5.507 195 2HD ARG 24 1HD ARG 24 -1.175 -6.102 -3.823 196 HE ARG 24 HE ARG 24 -1.654 -3.898 -4.351 197 1HH1 ARG 24 1HH2 ARG 24 0.501 -3.511 -6.195 198 2HH1 ARG 24 2HH2 ARG 24 -0.208 -3.142 -7.715 199 1HH2 ARG 24 2HH1 ARG 24 -3.303 -4.502 -6.532 200 2HH2 ARG 24 1HH1 ARG 24 -2.610 -3.802 -7.947 201 H LEU 25 H LEU 25 2.947 -3.034 -2.617 202 HA LEU 25 HA LEU 25 5.611 -3.215 -3.923 203 1HB LEU 25 2HB LEU 25 5.403 -0.625 -2.928 204 2HB LEU 25 1HB LEU 25 5.004 -1.066 -4.540 205 HG LEU 25 HG LEU 25 3.378 0.342 -3.581 206 1HD1 LEU 25 1HD1 LEU 25 1.712 -2.134 -3.673 207 2HD1 LEU 25 2HD1 LEU 25 2.713 -1.843 -5.079 208 3HD1 LEU 25 3HD1 LEU 25 1.519 -0.663 -4.567 209 1HD2 LEU 25 1HD2 LEU 25 1.834 -0.456 -1.790 210 2HD2 LEU 25 2HD2 LEU 25 3.460 0.050 -1.369 211 3HD2 LEU 25 3HD2 LEU 25 3.043 -1.668 -1.401 212 H SER 26 H SER 26 4.945 -1.233 -1.269 213 HA SER 26 HA SER 26 5.943 -3.212 0.737 214 1HB SER 26 2HB SER 26 7.186 -0.411 0.314 215 2HB SER 26 1HB SER 26 7.599 -1.544 1.614 216 HG SER 26 HG SER 26 8.257 -1.666 -1.060 217 H PHE 27 H PHE 27 4.834 -0.003 0.099 218 HA PHE 27 HA PHE 27 2.682 -0.219 2.053 219 1HB PHE 27 2HB PHE 27 4.955 1.795 2.347 220 2HB PHE 27 1HB PHE 27 3.342 2.126 2.940 221 HD1 PHE 27 1HD PHE 27 6.467 0.597 3.708 222 HD2 PHE 27 2HD PHE 27 2.291 0.356 4.561 223 HE1 PHE 27 1HE PHE 27 6.947 -0.638 5.756 224 HE2 PHE 27 2HE PHE 27 2.786 -0.888 6.617 225 HZ PHE 27 HZ PHE 27 5.123 -1.386 7.218 226 H CYS 28 H CYS 28 4.434 2.254 0.257 227 HA CYS 28 HA CYS 28 1.873 3.180 -0.944 228 1HB CYS 28 2HB CYS 28 4.272 4.515 0.034 229 2HB CYS 28 1HB CYS 28 3.668 5.179 -1.403 230 H ARG 29 H ARG 29 1.641 3.723 -2.951 231 HA ARG 29 HA ARG 29 3.680 3.633 -4.970 232 1HB ARG 29 2HB ARG 29 1.922 1.382 -4.402 233 2HB ARG 29 1HB ARG 29 1.486 1.985 -5.956 234 1HG ARG 29 2HG ARG 29 4.411 1.560 -5.302 235 2HG ARG 29 1HG ARG 29 3.450 0.213 -5.879 236 1HD ARG 29 2HD ARG 29 3.665 2.883 -7.354 237 2HD ARG 29 1HD ARG 29 4.695 1.506 -7.656 238 HE ARG 29 HE ARG 29 1.717 1.287 -7.905 239 1HH1 ARG 29 2HH1 ARG 29 3.353 -1.096 -8.207 240 2HH1 ARG 29 1HH1 ARG 29 3.686 -1.214 -9.901 241 1HH2 ARG 29 1HH2 ARG 29 2.807 2.221 -10.299 242 2HH2 ARG 29 2HH2 ARG 29 3.311 0.846 -11.206 243 H LYS 30 H LYS 30 0.325 3.171 -5.468 244 HA LYS 30 HA LYS 30 -0.350 4.754 -7.505 245 1HB LYS 30 2HB LYS 30 -1.842 3.273 -6.372 246 2HB LYS 30 1HB LYS 30 -1.775 4.290 -4.961 247 1HG LYS 30 2HG LYS 30 -3.891 4.708 -5.905 248 2HG LYS 30 1HG LYS 30 -2.959 6.108 -6.314 249 1HD LYS 30 2HD LYS 30 -2.500 4.366 -8.499 250 2HD LYS 30 1HD LYS 30 -4.145 3.990 -8.032 251 1HE LYS 30 2HE LYS 30 -4.296 5.846 -9.613 252 2HE LYS 30 1HE LYS 30 -4.672 6.474 -8.017 253 1HZ LYS 30 1HZ LYS 30 -2.563 7.250 -9.733 254 2HZ LYS 30 2HZ LYS 30 -1.865 6.628 -8.351 255 3HZ LYS 30 3HZ LYS 30 -2.945 7.883 -8.224 256 H THR 31 H THR 31 -0.545 6.472 -4.372 257 HA THR 31 HA THR 31 -0.711 9.123 -5.807 258 HB THR 31 HB THR 31 -1.745 7.910 -3.372 259 HG1 THR 31 1HG THR 31 -3.518 9.402 -4.836 260 1HG2 THR 31 1HG2 THR 31 -1.197 10.292 -2.722 261 2HG2 THR 31 2HG2 THR 31 -2.929 10.085 -2.748 262 3HG2 THR 31 3HG2 THR 31 -2.117 10.898 -4.091 263 H CYS 32 H CYS 32 1.160 7.314 -4.513 264 HA CYS 32 HA CYS 32 2.851 9.027 -2.838 265 1HB CYS 32 2HB CYS 32 3.804 6.398 -3.532 266 2HB CYS 32 1HB CYS 32 3.376 7.028 -1.964 267 H GLY 33 H GLY 33 5.090 9.100 -3.146 268 1HA GLY 33 2HA GLY 33 5.961 9.340 -5.998 269 2HA GLY 33 1HA GLY 33 6.396 10.529 -4.763 270 H THR 34 H THR 34 6.128 7.126 -4.303 271 HA THR 34 HA THR 34 9.082 6.898 -3.798 272 HB THR 34 HB THR 34 8.176 6.290 -1.695 273 HG1 THR 34 1HG THR 34 8.836 4.281 -1.907 274 1HG2 THR 34 1HG2 THR 34 5.756 6.658 -2.199 275 2HG2 THR 34 2HG2 THR 34 5.981 5.132 -1.377 276 3HG2 THR 34 3HG2 THR 34 5.689 5.152 -3.101 277 1HN ABA 35 HN ABA 35 6.837 4.206 -4.238 278 HA ABA 35 HA ABA 35 8.310 3.576 -6.769 279 1HB ABA 35 1HB ABA 35 7.120 1.305 -6.422 280 2HB ABA 35 2HB ABA 35 6.639 1.913 -4.847 281 1HG ABA 35 1HG ABA 35 8.665 1.077 -4.118 282 2HG ABA 35 2HG ABA 35 9.368 2.496 -4.870 283 3HG ABA 35 3HG ABA 35 9.312 0.976 -5.750 Start of MODEL 8 1 1H ARG 1 1H ARG 1 -3.885 11.948 9.328 2 2H ARG 1 2H ARG 1 -4.703 10.459 9.273 3 3H ARG 1 3H ARG 1 -5.457 11.824 9.934 4 HA ARG 1 HA ARG 1 -5.426 10.961 7.221 5 1HB ARG 1 2HB ARG 1 -7.020 12.644 9.031 6 2HB ARG 1 1HB ARG 1 -6.665 13.568 7.609 7 1HG ARG 1 2HG ARG 1 -7.439 11.011 6.585 8 2HG ARG 1 1HG ARG 1 -8.453 11.245 7.983 9 1HD ARG 1 2HD ARG 1 -9.279 12.104 5.649 10 2HD ARG 1 1HD ARG 1 -9.561 13.097 7.070 11 HE ARG 1 HE ARG 1 -7.224 13.561 5.227 12 1HH1 ARG 1 2HH1 ARG 1 -10.076 14.722 5.042 13 2HH1 ARG 1 1HH1 ARG 1 -9.867 16.327 5.618 14 1HH2 ARG 1 2HH2 ARG 1 -6.627 15.458 6.882 15 2HH2 ARG 1 1HH2 ARG 1 -7.747 16.767 6.810 16 H SER 2 H SER 2 -2.905 11.346 7.476 17 HA SER 2 HA SER 2 -2.289 13.513 5.643 18 1HB SER 2 2HB SER 2 -0.849 13.287 8.380 19 2HB SER 2 1HB SER 2 -0.615 14.558 7.170 20 HG SER 2 HG SER 2 -3.109 14.670 7.441 21 1HN ABA 3 HN ABA 3 0.553 13.069 6.240 22 HA ABA 3 HA ABA 3 1.021 10.751 4.571 23 1HB ABA 3 1HB ABA 3 2.669 12.537 4.417 24 2HB ABA 3 2HB ABA 3 3.480 11.268 5.293 25 1HG ABA 3 1HG ABA 3 2.487 12.549 7.441 26 2HG ABA 3 2HG ABA 3 2.538 13.917 6.328 27 3HG ABA 3 3HG ABA 3 3.993 13.019 6.691 28 H ILE 4 H ILE 4 2.922 9.078 5.555 29 HA ILE 4 HA ILE 4 1.877 8.211 8.199 30 HB ILE 4 HB ILE 4 1.187 6.470 6.892 31 1HG1 ILE 4 2HG1 ILE 4 3.486 5.613 8.084 32 2HG1 ILE 4 1HG1 ILE 4 2.314 4.609 7.284 33 1HG2 ILE 4 1HG2 ILE 4 2.175 5.824 4.641 34 2HG2 ILE 4 2HG2 ILE 4 3.124 7.292 4.743 35 3HG2 ILE 4 3HG2 ILE 4 1.374 7.382 4.790 36 1HD1 ILE 4 1HD1 ILE 4 4.384 5.711 5.399 37 2HD1 ILE 4 2HD1 ILE 4 3.671 4.130 5.514 38 3HD1 ILE 4 3HD1 ILE 4 4.954 4.590 6.621 39 H ASP 5 H ASP 5 4.671 6.821 6.669 40 HA ASP 5 HA ASP 5 6.470 8.350 8.427 41 1HB ASP 5 2HB ASP 5 6.177 6.401 9.719 42 2HB ASP 5 1HB ASP 5 6.049 5.344 8.341 43 H THR 6 H THR 6 7.500 5.589 6.706 44 HA THR 6 HA THR 6 9.787 6.034 5.649 45 HB THR 6 HB THR 6 9.266 4.571 3.722 46 HG1 THR 6 1HG THR 6 6.644 4.409 3.815 47 1HG2 THR 6 1HG2 THR 6 8.171 2.768 4.845 48 2HG2 THR 6 2HG2 THR 6 7.067 3.822 5.719 49 3HG2 THR 6 3HG2 THR 6 8.740 3.707 6.199 50 H ILE 7 H ILE 7 7.863 6.576 2.748 51 HA ILE 7 HA ILE 7 9.299 9.191 2.427 52 HB ILE 7 HB ILE 7 9.521 8.379 -0.082 53 1HG1 ILE 7 2HG1 ILE 7 9.191 5.689 1.386 54 2HG1 ILE 7 1HG1 ILE 7 8.075 6.325 0.204 55 1HG2 ILE 7 1HG2 ILE 7 11.414 8.752 1.454 56 2HG2 ILE 7 2HG2 ILE 7 11.703 7.281 0.553 57 3HG2 ILE 7 3HG2 ILE 7 11.153 7.194 2.216 58 1HD1 ILE 7 1HD1 ILE 7 10.909 5.339 -0.221 59 2HD1 ILE 7 2HD1 ILE 7 10.125 6.359 -1.420 60 3HD1 ILE 7 3HD1 ILE 7 9.432 4.798 -0.993 61 HA PRO 8 HA PRO 8 4.907 9.802 0.871 62 1HB PRO 8 2HB PRO 8 3.519 10.657 3.055 63 2HB PRO 8 1HB PRO 8 3.680 8.933 2.714 64 1HG PRO 8 2HG PRO 8 5.342 10.610 4.645 65 2HG PRO 8 1HG PRO 8 4.693 8.986 4.891 66 1HD PRO 8 2HD PRO 8 7.287 9.500 4.148 67 2HD PRO 8 1HD PRO 8 6.424 7.991 3.783 68 H LYS 9 H LYS 9 5.594 11.586 -0.197 69 HA LYS 9 HA LYS 9 6.662 13.879 1.329 70 1HB LYS 9 2HB LYS 9 7.414 12.771 -1.060 71 2HB LYS 9 1HB LYS 9 6.332 14.004 -1.672 72 1HG LYS 9 2HG LYS 9 7.607 15.758 -0.829 73 2HG LYS 9 1HG LYS 9 8.402 14.762 0.382 74 1HD LYS 9 2HD LYS 9 9.491 13.453 -1.537 75 2HD LYS 9 1HD LYS 9 8.866 14.679 -2.631 76 1HE LYS 9 2HE LYS 9 10.115 16.445 -1.365 77 2HE LYS 9 1HE LYS 9 10.710 15.228 -0.245 78 1HZ LYS 9 1HZ LYS 9 11.827 15.996 -2.696 79 2HZ LYS 9 2HZ LYS 9 11.321 14.382 -2.859 80 3HZ LYS 9 3HZ LYS 9 12.369 14.808 -1.605 81 H SER 10 H SER 10 3.892 12.965 0.857 82 HA SER 10 HA SER 10 2.607 15.609 1.051 83 1HB SER 10 2HB SER 10 1.976 13.626 -1.212 84 2HB SER 10 1HB SER 10 0.941 15.010 -0.824 85 HG SER 10 HG SER 10 3.523 15.837 -0.935 86 H ARG 11 H ARG 11 0.440 13.186 0.125 87 HA ARG 11 HA ARG 11 0.048 12.200 2.879 88 1HB ARG 11 2HB ARG 11 -1.493 14.027 2.740 89 2HB ARG 11 1HB ARG 11 -1.913 13.704 1.090 90 1HG ARG 11 2HG ARG 11 -2.585 11.340 2.650 91 2HG ARG 11 1HG ARG 11 -3.117 12.708 3.582 92 1HD ARG 11 2HD ARG 11 -4.865 11.802 1.922 93 2HD ARG 11 1HD ARG 11 -4.533 13.523 1.704 94 HE ARG 11 HE ARG 11 -2.881 12.736 -0.119 95 1HH1 ARG 11 2HH1 ARG 11 -3.071 9.956 0.368 96 2HH1 ARG 11 1HH1 ARG 11 -4.107 9.340 -0.873 97 1HH2 ARG 11 1HH2 ARG 11 -5.389 12.663 -1.326 98 2HH2 ARG 11 2HH2 ARG 11 -5.595 11.064 -1.898 99 H CYS 12 H CYS 12 1.211 10.451 1.861 100 HA CYS 12 HA CYS 12 -0.529 8.752 0.172 101 1HB CYS 12 2HB CYS 12 1.229 8.166 -1.152 102 2HB CYS 12 1HB CYS 12 1.858 9.700 -0.716 103 H THR 13 H THR 13 -1.034 6.826 1.222 104 HA THR 13 HA THR 13 0.750 5.769 3.225 105 HB THR 13 HB THR 13 -0.615 6.189 5.055 106 HG1 THR 13 1HG THR 13 -3.086 6.405 4.335 107 1HG2 THR 13 1HG2 THR 13 -2.268 8.165 4.782 108 2HG2 THR 13 2HG2 THR 13 -1.873 8.101 3.074 109 3HG2 THR 13 3HG2 THR 13 -0.637 8.501 4.226 110 H ALA 14 H ALA 14 0.063 3.611 3.878 111 HA ALA 14 HA ALA 14 -0.993 2.270 1.523 112 1HB ALA 14 1HB ALA 14 0.654 1.610 3.806 113 2HB ALA 14 2HB ALA 14 0.318 0.668 2.366 114 3HB ALA 14 3HB ALA 14 -0.688 0.470 3.790 115 H PHE 15 H PHE 15 -2.352 4.002 3.817 116 HA PHE 15 HA PHE 15 -4.707 2.403 4.376 117 1HB PHE 15 2HB PHE 15 -4.355 5.179 5.366 118 2HB PHE 15 1HB PHE 15 -4.987 3.751 6.141 119 HD1 PHE 15 1HD PHE 15 -2.787 1.808 5.888 120 HD2 PHE 15 2HD PHE 15 -2.677 5.958 6.836 121 HE1 PHE 15 1HE PHE 15 -0.676 1.485 7.015 122 HE2 PHE 15 2HE PHE 15 -0.572 5.651 7.970 123 HZ PHE 15 HZ PHE 15 0.475 3.411 8.094 124 H GLN 16 H GLN 16 -3.431 4.275 2.026 125 HA GLN 16 HA GLN 16 -6.059 5.001 0.954 126 1HB GLN 16 2HB GLN 16 -4.669 7.318 0.440 127 2HB GLN 16 1HB GLN 16 -6.098 7.029 1.416 128 1HG GLN 16 2HG GLN 16 -4.786 6.674 3.379 129 2HG GLN 16 1HG GLN 16 -3.302 6.729 2.386 130 1HE2 GLN 16 1HE2 GLN 16 -6.118 8.528 3.362 131 2HE2 GLN 16 2HE2 GLN 16 -5.482 10.085 3.073 132 H CYS 17 H CYS 17 -2.624 5.618 0.406 133 HA CYS 17 HA CYS 17 -2.291 6.231 -2.163 134 1HB CYS 17 2HB CYS 17 -0.405 5.167 -0.454 135 2HB CYS 17 1HB CYS 17 -0.696 3.767 -1.394 136 H LYS 18 H LYS 18 -2.812 3.112 -1.089 137 HA LYS 18 HA LYS 18 -4.556 2.224 -3.109 138 1HB LYS 18 2HB LYS 18 -2.694 2.408 -4.503 139 2HB LYS 18 1HB LYS 18 -1.614 1.615 -3.403 140 1HG LYS 18 2HG LYS 18 -2.259 0.048 -5.310 141 2HG LYS 18 1HG LYS 18 -2.633 -0.500 -3.697 142 1HD LYS 18 2HD LYS 18 -4.529 -1.118 -4.950 143 2HD LYS 18 1HD LYS 18 -5.030 0.232 -3.976 144 1HE LYS 18 2HE LYS 18 -4.183 1.556 -6.240 145 2HE LYS 18 1HE LYS 18 -4.658 0.019 -6.939 146 1HZ LYS 18 1HZ LYS 18 -6.751 0.676 -6.828 147 2HZ LYS 18 2HZ LYS 18 -6.267 2.136 -6.104 148 3HZ LYS 18 3HZ LYS 18 -6.692 0.800 -5.152 149 H HIS 19 H HIS 19 -5.489 1.632 -1.081 150 HA HIS 19 HA HIS 19 -4.734 0.255 1.042 151 1HB HIS 19 2HB HIS 19 -7.231 -0.138 -0.675 152 2HB HIS 19 1HB HIS 19 -7.045 -0.850 0.914 153 HD1 HIS 19 1HD HIS 19 -7.093 0.749 2.925 154 HD2 HIS 19 2HD HIS 19 -7.415 2.656 -0.775 155 HE1 HIS 19 1HE HIS 19 -7.740 3.128 3.258 156 H SER 20 H SER 20 -6.353 -1.876 -1.217 157 HA SER 20 HA SER 20 -5.083 -4.156 -0.252 158 1HB SER 20 2HB SER 20 -6.303 -4.321 -3.008 159 2HB SER 20 1HB SER 20 -6.750 -5.200 -1.545 160 HG SER 20 HG SER 20 -8.371 -3.777 -1.650 161 H ALA 21 H ALA 21 -2.943 -2.398 -1.287 162 HA ALA 21 HA ALA 21 -1.441 -4.459 -2.745 163 1HB ALA 21 1HB ALA 21 -1.098 -3.246 -4.642 164 2HB ALA 21 2HB ALA 21 -1.069 -1.720 -3.792 165 3HB ALA 21 3HB ALA 21 -2.619 -2.460 -4.257 166 H LYS 22 H LYS 22 -1.805 -2.513 -0.159 167 HA LYS 22 HA LYS 22 0.740 -1.236 -0.074 168 1HB LYS 22 2HB LYS 22 0.581 -1.416 2.402 169 2HB LYS 22 1HB LYS 22 -0.952 -0.881 1.727 170 1HG LYS 22 2HG LYS 22 -1.778 -3.244 1.870 171 2HG LYS 22 1HG LYS 22 -0.224 -3.674 2.607 172 1HD LYS 22 2HD LYS 22 -0.643 -2.240 4.512 173 2HD LYS 22 1HD LYS 22 -2.016 -1.481 3.732 174 1HE LYS 22 2HE LYS 22 -2.686 -3.218 5.445 175 2HE LYS 22 1HE LYS 22 -3.329 -3.497 3.831 176 1HZ LYS 22 1HZ LYS 22 -1.714 -5.194 5.362 177 2HZ LYS 22 2HZ LYS 22 -0.795 -4.757 4.007 178 3HZ LYS 22 3HZ LYS 22 -2.326 -5.480 3.825 179 H TYR 23 H TYR 23 -0.238 -4.537 0.271 180 HA TYR 23 HA TYR 23 2.424 -5.453 1.140 181 1HB TYR 23 2HB TYR 23 1.314 -7.731 1.056 182 2HB TYR 23 1HB TYR 23 0.516 -6.595 2.111 183 HD1 TYR 23 1HD TYR 23 -1.631 -5.429 1.307 184 HD2 TYR 23 2HD TYR 23 0.171 -8.641 -0.841 185 HE1 TYR 23 1HE TYR 23 -3.710 -5.793 0.095 186 HE2 TYR 23 2HE TYR 23 -1.928 -9.003 -2.043 187 HH TYR 23 HH TYR 23 -4.602 -8.321 -1.357 188 H ARG 24 H ARG 24 1.394 -4.447 -1.668 189 HA ARG 24 HA ARG 24 2.829 -6.433 -3.306 190 1HB ARG 24 2HB ARG 24 0.500 -4.854 -3.795 191 2HB ARG 24 1HB ARG 24 1.737 -4.166 -4.815 192 1HG ARG 24 2HG ARG 24 1.425 -5.781 -6.322 193 2HG ARG 24 1HG ARG 24 2.121 -6.901 -5.190 194 1HD ARG 24 2HD ARG 24 -0.146 -7.608 -5.850 195 2HD ARG 24 1HD ARG 24 0.020 -7.243 -4.124 196 HE ARG 24 HE ARG 24 -0.831 -4.971 -5.791 197 1HH1 ARG 24 1HH2 ARG 24 -1.434 -6.838 -3.051 198 2HH1 ARG 24 2HH2 ARG 24 -3.138 -6.597 -3.029 199 1HH2 ARG 24 2HH1 ARG 24 -3.253 -5.077 -6.157 200 2HH2 ARG 24 1HH1 ARG 24 -4.138 -5.581 -4.753 201 H LEU 25 H LEU 25 2.602 -2.960 -2.647 202 HA LEU 25 HA LEU 25 5.254 -2.618 -3.932 203 1HB LEU 25 2HB LEU 25 4.511 -0.162 -2.686 204 2HB LEU 25 1HB LEU 25 4.527 -0.611 -4.346 205 HG LEU 25 HG LEU 25 2.417 0.351 -3.977 206 1HD1 LEU 25 1HD1 LEU 25 2.644 -2.203 -5.122 207 2HD1 LEU 25 2HD1 LEU 25 1.290 -1.104 -5.312 208 3HD1 LEU 25 3HD1 LEU 25 1.245 -2.318 -4.079 209 1HD2 LEU 25 1HD2 LEU 25 0.843 -0.635 -2.379 210 2HD2 LEU 25 2HD2 LEU 25 2.214 0.258 -1.712 211 3HD2 LEU 25 3HD2 LEU 25 2.199 -1.501 -1.680 212 H SER 26 H SER 26 3.814 -1.507 -0.946 213 HA SER 26 HA SER 26 5.253 -3.078 0.915 214 1HB SER 26 2HB SER 26 6.736 -0.562 0.023 215 2HB SER 26 1HB SER 26 6.767 -0.990 1.734 216 HG SER 26 HG SER 26 7.533 -2.607 -0.456 217 H PHE 27 H PHE 27 4.283 0.140 0.151 218 HA PHE 27 HA PHE 27 2.191 0.136 2.146 219 1HB PHE 27 2HB PHE 27 4.655 1.907 2.459 220 2HB PHE 27 1HB PHE 27 3.101 2.358 3.114 221 HD1 PHE 27 1HD PHE 27 5.984 0.166 3.383 222 HD2 PHE 27 2HD PHE 27 2.114 0.928 4.988 223 HE1 PHE 27 1HE PHE 27 6.492 -1.271 5.267 224 HE2 PHE 27 2HE PHE 27 2.610 -0.502 6.877 225 HZ PHE 27 HZ PHE 27 4.812 -1.613 7.061 226 H CYS 28 H CYS 28 4.225 2.415 0.595 227 HA CYS 28 HA CYS 28 1.991 3.758 -0.798 228 1HB CYS 28 2HB CYS 28 4.477 4.623 0.546 229 2HB CYS 28 1HB CYS 28 4.132 5.525 -0.841 230 H ARG 29 H ARG 29 2.133 4.215 -2.780 231 HA ARG 29 HA ARG 29 4.236 4.236 -4.659 232 1HB ARG 29 2HB ARG 29 4.019 1.732 -4.155 233 2HB ARG 29 1HB ARG 29 2.613 1.860 -5.227 234 1HG ARG 29 2HG ARG 29 5.069 3.327 -6.225 235 2HG ARG 29 1HG ARG 29 5.298 1.633 -6.016 236 1HD ARG 29 2HD ARG 29 2.963 2.674 -7.592 237 2HD ARG 29 1HD ARG 29 4.524 2.185 -8.280 238 HE ARG 29 HE ARG 29 2.800 0.388 -6.591 239 1HH1 ARG 29 2HH1 ARG 29 5.531 -0.282 -6.646 240 2HH1 ARG 29 1HH1 ARG 29 5.802 -1.334 -7.967 241 1HH2 ARG 29 1HH2 ARG 29 2.661 -0.256 -9.377 242 2HH2 ARG 29 2HH2 ARG 29 4.010 -1.282 -9.705 243 H LYS 30 H LYS 30 0.601 3.791 -4.533 244 HA LYS 30 HA LYS 30 0.482 4.685 -7.337 245 1HB LYS 30 2HB LYS 30 -1.254 3.300 -5.519 246 2HB LYS 30 1HB LYS 30 -2.113 4.765 -5.947 247 1HG LYS 30 2HG LYS 30 -0.879 2.830 -7.941 248 2HG LYS 30 1HG LYS 30 -2.583 2.851 -7.502 249 1HD LYS 30 2HD LYS 30 -2.984 4.863 -8.607 250 2HD LYS 30 1HD LYS 30 -1.384 5.477 -8.301 251 1HE LYS 30 2HE LYS 30 -1.702 4.963 -10.740 252 2HE LYS 30 1HE LYS 30 -0.362 4.084 -10.029 253 1HZ LYS 30 1HZ LYS 30 -1.395 2.139 -10.610 254 2HZ LYS 30 2HZ LYS 30 -2.617 3.062 -11.323 255 3HZ LYS 30 3HZ LYS 30 -2.756 2.596 -9.704 256 H THR 31 H THR 31 -0.677 6.019 -4.232 257 HA THR 31 HA THR 31 -0.993 8.719 -5.414 258 HB THR 31 HB THR 31 -1.026 7.680 -2.613 259 HG1 THR 31 1HG THR 31 -2.666 7.112 -4.535 260 1HG2 THR 31 1HG2 THR 31 -1.670 9.879 -1.986 261 2HG2 THR 31 2HG2 THR 31 -2.955 9.877 -3.198 262 3HG2 THR 31 3HG2 THR 31 -1.322 10.392 -3.617 263 H CYS 32 H CYS 32 1.310 6.766 -4.413 264 HA CYS 32 HA CYS 32 3.194 8.721 -3.288 265 1HB CYS 32 2HB CYS 32 3.671 5.825 -3.597 266 2HB CYS 32 1HB CYS 32 4.236 6.902 -2.404 267 H GLY 33 H GLY 33 3.738 6.087 -5.745 268 1HA GLY 33 2HA GLY 33 4.796 6.432 -7.866 269 2HA GLY 33 1HA GLY 33 5.135 8.109 -7.408 270 H THR 34 H THR 34 5.714 5.996 -4.919 271 HA THR 34 HA THR 34 8.513 6.407 -4.782 272 HB THR 34 HB THR 34 8.019 4.652 -2.777 273 HG1 THR 34 1HG THR 34 5.936 4.033 -2.841 274 1HG2 THR 34 1HG2 THR 34 6.473 6.324 -1.617 275 2HG2 THR 34 2HG2 THR 34 6.469 7.273 -3.101 276 3HG2 THR 34 3HG2 THR 34 7.962 7.058 -2.200 277 1HN ABA 35 HN ABA 35 7.052 3.355 -4.320 278 HA ABA 35 HA ABA 35 8.266 1.952 -6.555 279 1HB ABA 35 1HB ABA 35 9.512 1.221 -3.886 280 2HB ABA 35 2HB ABA 35 10.236 2.490 -4.864 281 1HG ABA 35 1HG ABA 35 9.662 -0.254 -6.023 282 2HG ABA 35 2HG ABA 35 11.186 0.128 -5.240 283 3HG ABA 35 3HG ABA 35 10.706 0.998 -6.686 Start of MODEL 9 1 1H ARG 1 1H ARG 1 -0.593 18.005 5.104 2 2H ARG 1 2H ARG 1 -1.419 17.942 3.617 3 3H ARG 1 3H ARG 1 -0.341 19.210 3.938 4 HA ARG 1 HA ARG 1 0.282 16.647 2.868 5 1HB ARG 1 2HB ARG 1 2.261 18.839 3.672 6 2HB ARG 1 1HB ARG 1 2.337 17.826 2.261 7 1HG ARG 1 2HG ARG 1 0.072 19.098 1.557 8 2HG ARG 1 1HG ARG 1 0.632 20.314 2.702 9 1HD ARG 1 2HD ARG 1 1.532 20.988 0.656 10 2HD ARG 1 1HD ARG 1 2.891 20.232 1.492 11 HE ARG 1 HE ARG 1 1.601 18.155 -0.004 12 1HH1 ARG 1 2HH2 ARG 1 1.153 20.306 -1.933 13 2HH1 ARG 1 1HH2 ARG 1 2.602 20.390 -2.861 14 1HH2 ARG 1 2HH1 ARG 1 4.306 18.495 -0.370 15 2HH2 ARG 1 1HH1 ARG 1 4.589 19.308 -1.868 16 H SER 2 H SER 2 0.542 14.923 4.220 17 HA SER 2 HA SER 2 2.464 15.188 6.329 18 1HB SER 2 2HB SER 2 -0.297 14.269 7.263 19 2HB SER 2 1HB SER 2 1.022 14.932 8.244 20 HG SER 2 HG SER 2 0.731 16.911 7.111 21 1HN ABA 3 HN ABA 3 3.568 13.308 5.968 22 HA ABA 3 HA ABA 3 2.171 10.967 4.853 23 1HB ABA 3 1HB ABA 3 4.283 11.645 3.828 24 2HB ABA 3 2HB ABA 3 4.518 10.097 4.634 25 1HG ABA 3 1HG ABA 3 5.181 11.985 6.643 26 2HG ABA 3 2HG ABA 3 5.841 12.683 5.174 27 3HG ABA 3 3HG ABA 3 6.306 11.072 5.666 28 H ILE 4 H ILE 4 2.798 8.841 6.071 29 HA ILE 4 HA ILE 4 2.886 9.299 9.008 30 HB ILE 4 HB ILE 4 0.988 8.187 8.970 31 1HG1 ILE 4 2HG1 ILE 4 2.649 6.130 9.336 32 2HG1 ILE 4 1HG1 ILE 4 0.940 5.876 9.183 33 1HG2 ILE 4 1HG2 ILE 4 1.256 7.379 6.079 34 2HG2 ILE 4 2HG2 ILE 4 0.497 8.832 6.724 35 3HG2 ILE 4 3HG2 ILE 4 -0.183 7.270 7.089 36 1HD1 ILE 4 1HD1 ILE 4 2.637 4.391 7.740 37 2HD1 ILE 4 2HD1 ILE 4 2.596 5.728 6.628 38 3HD1 ILE 4 3HD1 ILE 4 1.126 4.893 7.018 39 H ASP 5 H ASP 5 3.740 7.154 6.449 40 HA ASP 5 HA ASP 5 6.164 6.303 7.934 41 1HB ASP 5 2HB ASP 5 4.824 4.298 7.780 42 2HB ASP 5 1HB ASP 5 4.300 4.652 6.136 43 H THR 6 H THR 6 5.346 5.459 4.665 44 HA THR 6 HA THR 6 7.750 6.105 3.548 45 HB THR 6 HB THR 6 5.837 6.521 1.433 46 HG1 THR 6 1HG THR 6 4.018 5.963 2.455 47 1HG2 THR 6 1HG2 THR 6 6.545 3.807 2.677 48 2HG2 THR 6 2HG2 THR 6 7.778 4.713 1.830 49 3HG2 THR 6 3HG2 THR 6 6.372 4.157 0.961 50 H ILE 7 H ILE 7 7.887 7.562 1.570 51 HA ILE 7 HA ILE 7 7.462 10.394 2.499 52 HB ILE 7 HB ILE 7 9.696 10.800 1.248 53 1HG1 ILE 7 2HG1 ILE 7 10.032 7.803 1.836 54 2HG1 ILE 7 1HG1 ILE 7 9.776 8.463 0.228 55 1HG2 ILE 7 1HG2 ILE 7 9.832 9.155 3.823 56 2HG2 ILE 7 2HG2 ILE 7 9.155 10.769 3.801 57 3HG2 ILE 7 3HG2 ILE 7 10.834 10.524 3.367 58 1HD1 ILE 7 1HD1 ILE 7 12.164 8.138 0.613 59 2HD1 ILE 7 2HD1 ILE 7 12.104 9.126 2.065 60 3HD1 ILE 7 3HD1 ILE 7 11.819 9.856 0.485 61 HA PRO 8 HA PRO 8 5.744 10.701 -1.677 62 1HB PRO 8 2HB PRO 8 3.163 11.107 -1.125 63 2HB PRO 8 1HB PRO 8 3.837 9.477 -0.987 64 1HG PRO 8 2HG PRO 8 3.516 11.540 1.302 65 2HG PRO 8 1HG PRO 8 3.006 9.852 1.313 66 1HD PRO 8 2HD PRO 8 5.367 10.622 2.364 67 2HD PRO 8 1HD PRO 8 5.074 9.016 1.672 68 H LYS 9 H LYS 9 4.415 12.779 -2.324 69 HA LYS 9 HA LYS 9 5.751 14.996 -0.917 70 1HB LYS 9 2HB LYS 9 5.664 14.644 -3.474 71 2HB LYS 9 1HB LYS 9 3.976 15.109 -3.398 72 1HG LYS 9 2HG LYS 9 4.414 17.300 -2.962 73 2HG LYS 9 1HG LYS 9 5.871 16.981 -2.037 74 1HD LYS 9 2HD LYS 9 5.969 16.338 -4.982 75 2HD LYS 9 1HD LYS 9 5.895 18.037 -4.568 76 1HE LYS 9 2HE LYS 9 7.883 17.786 -3.076 77 2HE LYS 9 1HE LYS 9 7.952 16.071 -3.439 78 1HZ LYS 9 1HZ LYS 9 9.175 16.551 -5.215 79 2HZ LYS 9 2HZ LYS 9 9.066 18.203 -4.880 80 3HZ LYS 9 3HZ LYS 9 7.922 17.474 -5.885 81 H SER 10 H SER 10 3.478 13.558 0.246 82 HA SER 10 HA SER 10 2.137 15.727 1.517 83 1HB SER 10 2HB SER 10 0.680 14.532 -0.827 84 2HB SER 10 1HB SER 10 -0.265 15.074 0.571 85 HG SER 10 HG SER 10 1.457 16.495 -1.079 86 H ARG 11 H ARG 11 -0.091 13.162 0.879 87 HA ARG 11 HA ARG 11 0.371 12.022 3.540 88 1HB ARG 11 2HB ARG 11 -2.064 11.881 3.699 89 2HB ARG 11 1HB ARG 11 -1.423 13.510 3.759 90 1HG ARG 11 2HG ARG 11 -1.947 13.439 1.090 91 2HG ARG 11 1HG ARG 11 -2.877 12.018 1.471 92 1HD ARG 11 2HD ARG 11 -3.840 14.618 1.448 93 2HD ARG 11 1HD ARG 11 -4.636 13.262 2.221 94 HE ARG 11 HE ARG 11 -2.661 14.997 3.649 95 1HH1 ARG 11 1HH2 ARG 11 -5.469 15.845 3.866 96 2HH1 ARG 11 2HH2 ARG 11 -6.069 15.055 5.272 97 1HH2 ARG 11 2HH1 ARG 11 -3.334 12.762 5.190 98 2HH2 ARG 11 1HH1 ARG 11 -4.734 13.176 6.101 99 H CYS 12 H CYS 12 1.508 10.565 1.860 100 HA CYS 12 HA CYS 12 -0.455 8.621 0.758 101 1HB CYS 12 2HB CYS 12 1.038 7.837 -0.692 102 2HB CYS 12 1HB CYS 12 1.765 9.371 -0.534 103 H THR 13 H THR 13 -0.992 7.017 1.894 104 HA THR 13 HA THR 13 0.844 5.735 3.779 105 HB THR 13 HB THR 13 -0.698 5.980 5.577 106 HG1 THR 13 1HG THR 13 -3.073 6.347 4.663 107 1HG2 THR 13 1HG2 THR 13 -0.543 8.384 4.794 108 2HG2 THR 13 2HG2 THR 13 -2.173 8.042 5.371 109 3HG2 THR 13 3HG2 THR 13 -1.820 8.111 3.654 110 H ALA 14 H ALA 14 0.049 3.450 4.103 111 HA ALA 14 HA ALA 14 -0.854 2.518 1.498 112 1HB ALA 14 1HB ALA 14 0.095 0.558 2.234 113 2HB ALA 14 2HB ALA 14 -0.944 0.471 3.635 114 3HB ALA 14 3HB ALA 14 0.569 1.361 3.727 115 H PHE 15 H PHE 15 -2.346 3.978 4.055 116 HA PHE 15 HA PHE 15 -4.817 2.444 4.065 117 1HB PHE 15 2HB PHE 15 -4.516 5.029 5.486 118 2HB PHE 15 1HB PHE 15 -5.215 3.505 6.009 119 HD1 PHE 15 1HD PHE 15 -2.954 5.537 7.185 120 HD2 PHE 15 2HD PHE 15 -2.997 1.598 5.572 121 HE1 PHE 15 1HE PHE 15 -0.914 5.040 8.367 122 HE2 PHE 15 2HE PHE 15 -0.954 1.076 6.739 123 HZ PHE 15 HZ PHE 15 0.137 2.793 8.185 124 H GLN 16 H GLN 16 -3.315 4.490 2.134 125 HA GLN 16 HA GLN 16 -5.813 5.417 0.924 126 1HB GLN 16 2HB GLN 16 -3.998 7.670 0.761 127 2HB GLN 16 1HB GLN 16 -5.658 7.569 1.341 128 1HG GLN 16 2HG GLN 16 -4.802 6.693 3.506 129 2HG GLN 16 1HG GLN 16 -3.188 6.947 2.858 130 1HE2 GLN 16 1HE2 GLN 16 -4.777 9.380 1.517 131 2HE2 GLN 16 2HE2 GLN 16 -4.650 10.583 2.721 132 H CYS 17 H CYS 17 -2.306 5.950 0.534 133 HA CYS 17 HA CYS 17 -1.954 6.520 -2.073 134 1HB CYS 17 2HB CYS 17 -0.094 5.461 -0.369 135 2HB CYS 17 1HB CYS 17 -0.383 4.068 -1.318 136 H LYS 18 H LYS 18 -2.534 3.419 -0.923 137 HA LYS 18 HA LYS 18 -4.108 2.502 -3.098 138 1HB LYS 18 2HB LYS 18 -1.744 2.600 -4.142 139 2HB LYS 18 1HB LYS 18 -1.265 1.403 -2.976 140 1HG LYS 18 2HG LYS 18 -1.747 0.317 -5.153 141 2HG LYS 18 1HG LYS 18 -2.768 -0.233 -3.848 142 1HD LYS 18 2HD LYS 18 -4.125 0.024 -5.792 143 2HD LYS 18 1HD LYS 18 -4.632 1.134 -4.550 144 1HE LYS 18 2HE LYS 18 -3.571 3.032 -5.684 145 2HE LYS 18 1HE LYS 18 -2.783 1.971 -6.846 146 1HZ LYS 18 1HZ LYS 18 -5.371 3.074 -6.956 147 2HZ LYS 18 2HZ LYS 18 -5.520 1.397 -6.866 148 3HZ LYS 18 3HZ LYS 18 -4.621 2.092 -8.131 149 H HIS 19 H HIS 19 -5.230 1.997 -0.961 150 HA HIS 19 HA HIS 19 -4.678 0.419 1.077 151 1HB HIS 19 2HB HIS 19 -7.086 0.262 -0.779 152 2HB HIS 19 1HB HIS 19 -7.045 -0.485 0.807 153 HD1 HIS 19 1HD HIS 19 -7.293 1.053 2.816 154 HD2 HIS 19 2HD HIS 19 -7.062 3.046 -0.841 155 HE1 HIS 19 1HE HIS 19 -7.865 3.433 3.137 156 H SER 20 H SER 20 -6.223 -1.542 -1.491 157 HA SER 20 HA SER 20 -5.030 -3.891 -0.443 158 1HB SER 20 2HB SER 20 -6.143 -4.098 -3.209 159 2HB SER 20 1HB SER 20 -6.714 -4.863 -1.725 160 HG SER 20 HG SER 20 -8.238 -3.399 -1.848 161 H ALA 21 H ALA 21 -2.794 -2.353 -1.099 162 HA ALA 21 HA ALA 21 -1.496 -4.305 -2.849 163 1HB ALA 21 1HB ALA 21 -1.047 -1.346 -3.305 164 2HB ALA 21 2HB ALA 21 -2.363 -2.181 -4.143 165 3HB ALA 21 3HB ALA 21 -0.698 -2.671 -4.397 166 H LYS 22 H LYS 22 -1.607 -2.682 -0.001 167 HA LYS 22 HA LYS 22 1.131 -1.876 0.220 168 1HB LYS 22 2HB LYS 22 0.836 -2.239 2.690 169 2HB LYS 22 1HB LYS 22 -0.495 -1.338 1.987 170 1HG LYS 22 2HG LYS 22 -1.946 -3.291 1.986 171 2HG LYS 22 1HG LYS 22 -0.609 -4.323 2.523 172 1HD LYS 22 2HD LYS 22 -0.376 -3.124 4.545 173 2HD LYS 22 1HD LYS 22 -1.508 -1.870 4.042 174 1HE LYS 22 2HE LYS 22 -3.399 -3.266 4.352 175 2HE LYS 22 1HE LYS 22 -2.445 -4.744 4.297 176 1HZ LYS 22 1HZ LYS 22 -3.144 -3.229 6.555 177 2HZ LYS 22 2HZ LYS 22 -1.461 -3.150 6.390 178 3HZ LYS 22 3HZ LYS 22 -2.228 -4.656 6.486 179 H TYR 23 H TYR 23 -0.344 -4.966 0.228 180 HA TYR 23 HA TYR 23 2.092 -6.365 1.131 181 1HB TYR 23 2HB TYR 23 0.561 -8.402 0.530 182 2HB TYR 23 1HB TYR 23 0.094 -7.365 1.863 183 HD1 TYR 23 1HD TYR 23 -1.841 -5.935 1.749 184 HD2 TYR 23 2HD TYR 23 -0.715 -8.251 -1.648 185 HE1 TYR 23 1HE TYR 23 -4.006 -5.480 0.727 186 HE2 TYR 23 2HE TYR 23 -2.901 -7.784 -2.661 187 HH TYR 23 HH TYR 23 -4.619 -5.993 -2.499 188 H ARG 24 H ARG 24 1.286 -4.870 -1.536 189 HA ARG 24 HA ARG 24 2.674 -6.665 -3.403 190 1HB ARG 24 2HB ARG 24 0.457 -4.780 -3.675 191 2HB ARG 24 1HB ARG 24 1.622 -4.746 -4.990 192 1HG ARG 24 2HG ARG 24 1.096 -6.845 -5.742 193 2HG ARG 24 1HG ARG 24 0.852 -7.492 -4.136 194 1HD ARG 24 2HD ARG 24 -1.232 -7.241 -5.644 195 2HD ARG 24 1HD ARG 24 -1.313 -6.704 -3.969 196 HE ARG 24 HE ARG 24 -1.626 -4.524 -4.698 197 1HH1 ARG 24 2HH1 ARG 24 -2.186 -5.983 -7.394 198 2HH1 ARG 24 1HH1 ARG 24 -1.366 -4.981 -8.521 199 1HH2 ARG 24 1HH2 ARG 24 0.408 -3.377 -5.854 200 2HH2 ARG 24 2HH2 ARG 24 0.177 -3.344 -7.555 201 H LEU 25 H LEU 25 2.563 -3.180 -2.545 202 HA LEU 25 HA LEU 25 5.138 -2.872 -3.950 203 1HB LEU 25 2HB LEU 25 4.459 -0.350 -2.763 204 2HB LEU 25 1HB LEU 25 4.367 -0.842 -4.407 205 HG LEU 25 HG LEU 25 2.215 0.069 -3.909 206 1HD1 LEU 25 1HD1 LEU 25 2.487 -2.247 -5.179 207 2HD1 LEU 25 2HD1 LEU 25 0.989 -1.331 -4.987 208 3HD1 LEU 25 3HD1 LEU 25 1.341 -2.682 -3.926 209 1HD2 LEU 25 1HD2 LEU 25 2.187 -1.676 -1.548 210 2HD2 LEU 25 2HD2 LEU 25 0.836 -0.723 -2.146 211 3HD2 LEU 25 3HD2 LEU 25 2.324 0.068 -1.639 212 H SER 26 H SER 26 3.713 -1.868 -0.907 213 HA SER 26 HA SER 26 5.349 -3.267 0.895 214 1HB SER 26 2HB SER 26 6.558 -0.693 -0.121 215 2HB SER 26 1HB SER 26 6.542 -0.859 1.641 216 HG SER 26 HG SER 26 8.001 -2.359 1.452 217 H PHE 27 H PHE 27 4.208 -0.084 0.253 218 HA PHE 27 HA PHE 27 1.985 -0.229 2.083 219 1HB PHE 27 2HB PHE 27 4.322 1.694 2.570 220 2HB PHE 27 1HB PHE 27 2.737 1.907 3.248 221 HD1 PHE 27 1HD PHE 27 1.851 -0.616 4.251 222 HD2 PHE 27 2HD PHE 27 5.855 0.822 4.076 223 HE1 PHE 27 1HE PHE 27 2.469 -2.169 5.996 224 HE2 PHE 27 2HE PHE 27 6.492 -0.745 5.826 225 HZ PHE 27 HZ PHE 27 4.811 -2.257 6.826 226 H CYS 28 H CYS 28 4.046 2.159 0.605 227 HA CYS 28 HA CYS 28 1.799 3.542 -0.731 228 1HB CYS 28 2HB CYS 28 4.391 4.267 0.534 229 2HB CYS 28 1HB CYS 28 4.112 5.201 -0.838 230 H ARG 29 H ARG 29 2.215 4.426 -2.850 231 HA ARG 29 HA ARG 29 4.205 3.763 -4.709 232 1HB ARG 29 2HB ARG 29 3.271 1.494 -4.224 233 2HB ARG 29 1HB ARG 29 1.816 1.889 -5.089 234 1HG ARG 29 2HG ARG 29 3.634 2.612 -6.878 235 2HG ARG 29 1HG ARG 29 4.717 1.715 -5.852 236 1HD ARG 29 2HD ARG 29 4.080 0.060 -7.424 237 2HD ARG 29 1HD ARG 29 2.910 -0.229 -6.130 238 HE ARG 29 HE ARG 29 1.389 1.351 -7.275 239 1HH1 ARG 29 2HH1 ARG 29 3.962 1.741 -9.080 240 2HH1 ARG 29 1HH1 ARG 29 3.390 1.239 -10.616 241 1HH2 ARG 29 1HH2 ARG 29 0.514 -0.246 -9.076 242 2HH2 ARG 29 2HH2 ARG 29 1.270 -0.016 -10.612 243 H LYS 30 H LYS 30 0.912 3.238 -5.701 244 HA LYS 30 HA LYS 30 0.704 4.876 -7.808 245 1HB LYS 30 2HB LYS 30 -1.177 3.576 -6.240 246 2HB LYS 30 1HB LYS 30 -1.691 5.224 -6.045 247 1HG LYS 30 2HG LYS 30 -1.494 3.633 -8.632 248 2HG LYS 30 1HG LYS 30 -2.914 4.396 -7.958 249 1HD LYS 30 2HD LYS 30 -0.523 6.031 -8.937 250 2HD LYS 30 1HD LYS 30 -1.764 5.478 -9.998 251 1HE LYS 30 2HE LYS 30 -3.153 7.184 -9.446 252 2HE LYS 30 1HE LYS 30 -3.114 6.748 -7.750 253 1HZ LYS 30 1HZ LYS 30 -0.680 8.044 -8.419 254 2HZ LYS 30 2HZ LYS 30 -1.870 8.536 -7.329 255 3HZ LYS 30 3HZ LYS 30 -1.971 8.987 -8.954 256 H THR 31 H THR 31 0.036 6.157 -4.657 257 HA THR 31 HA THR 31 -0.097 8.999 -5.545 258 HB THR 31 HB THR 31 -0.487 7.760 -2.900 259 HG1 THR 31 1HG THR 31 -2.082 6.692 -4.010 260 1HG2 THR 31 1HG2 THR 31 -2.248 9.581 -2.639 261 2HG2 THR 31 2HG2 THR 31 -1.872 10.183 -4.250 262 3HG2 THR 31 3HG2 THR 31 -0.676 10.302 -2.957 263 H CYS 32 H CYS 32 1.986 6.922 -4.593 264 HA CYS 32 HA CYS 32 3.688 8.710 -2.992 265 1HB CYS 32 2HB CYS 32 3.917 5.757 -3.531 266 2HB CYS 32 1HB CYS 32 4.657 6.699 -2.263 267 H GLY 33 H GLY 33 4.260 6.556 -5.834 268 1HA GLY 33 2HA GLY 33 5.588 7.180 -7.717 269 2HA GLY 33 1HA GLY 33 6.171 8.591 -6.835 270 H THR 34 H THR 34 6.420 6.301 -4.672 271 HA THR 34 HA THR 34 9.283 6.039 -4.879 272 HB THR 34 HB THR 34 7.770 5.973 -2.736 273 HG1 THR 34 1HG THR 34 9.521 5.222 -1.898 274 1HG2 THR 34 1HG2 THR 34 7.500 3.016 -3.508 275 2HG2 THR 34 2HG2 THR 34 6.160 4.143 -3.381 276 3HG2 THR 34 3HG2 THR 34 7.076 3.691 -1.958 277 1HN ABA 35 HN ABA 35 6.549 3.913 -5.554 278 HA ABA 35 HA ABA 35 8.175 2.430 -7.505 279 1HB ABA 35 1HB ABA 35 6.921 0.325 -6.575 280 2HB ABA 35 2HB ABA 35 6.514 1.297 -5.181 281 1HG ABA 35 1HG ABA 35 8.690 -0.139 -4.997 282 2HG ABA 35 2HG ABA 35 8.748 1.527 -4.452 283 3HG ABA 35 3HG ABA 35 9.429 1.095 -6.008 Start of MODEL 10 1 1H ARG 1 1H ARG 1 -3.881 9.958 6.604 2 2H ARG 1 2H ARG 1 -2.841 10.420 5.353 3 3H ARG 1 3H ARG 1 -4.485 10.646 5.185 4 HA ARG 1 HA ARG 1 -4.265 12.735 6.010 5 1HB ARG 1 2HB ARG 1 -3.266 11.123 8.428 6 2HB ARG 1 1HB ARG 1 -3.127 12.863 8.429 7 1HG ARG 1 2HG ARG 1 -5.778 12.662 7.713 8 2HG ARG 1 1HG ARG 1 -5.590 11.156 8.577 9 1HD ARG 1 2HD ARG 1 -6.179 12.583 10.326 10 2HD ARG 1 1HD ARG 1 -4.433 12.661 10.445 11 HE ARG 1 HE ARG 1 -4.593 14.824 9.064 12 1HH1 ARG 1 2HH1 ARG 1 -7.365 14.720 8.372 13 2HH1 ARG 1 1HH1 ARG 1 -8.177 15.698 9.535 14 1HH2 ARG 1 2HH2 ARG 1 -5.359 15.517 11.713 15 2HH2 ARG 1 1HH2 ARG 1 -6.925 16.211 11.573 16 H SER 2 H SER 2 -1.277 11.489 7.457 17 HA SER 2 HA SER 2 0.059 13.489 5.725 18 1HB SER 2 2HB SER 2 1.184 12.082 8.248 19 2HB SER 2 1HB SER 2 1.858 13.521 7.475 20 HG SER 2 HG SER 2 0.569 14.549 8.843 21 1HN ABA 3 HN ABA 3 2.610 12.092 6.110 22 HA ABA 3 HA ABA 3 2.360 10.139 3.977 23 1HB ABA 3 1HB ABA 3 4.260 11.640 4.102 24 2HB ABA 3 2HB ABA 3 4.901 10.032 4.344 25 1HG ABA 3 1HG ABA 3 4.828 12.349 6.211 26 2HG ABA 3 2HG ABA 3 5.921 10.982 6.182 27 3HG ABA 3 3HG ABA 3 4.364 10.824 6.961 28 H ILE 4 H ILE 4 3.819 7.845 4.608 29 HA ILE 4 HA ILE 4 2.580 6.879 7.073 30 HB ILE 4 HB ILE 4 1.402 6.275 5.158 31 1HG1 ILE 4 2HG1 ILE 4 1.999 4.441 6.781 32 2HG1 ILE 4 1HG1 ILE 4 1.248 3.980 5.274 33 1HG2 ILE 4 1HG2 ILE 4 2.592 6.768 3.236 34 2HG2 ILE 4 2HG2 ILE 4 2.634 5.034 3.132 35 3HG2 ILE 4 3HG2 ILE 4 4.038 5.927 3.680 36 1HD1 ILE 4 1HD1 ILE 4 3.998 3.607 6.245 37 2HD1 ILE 4 2HD1 ILE 4 3.849 3.831 4.506 38 3HD1 ILE 4 3HD1 ILE 4 3.007 2.520 5.305 39 H ASP 5 H ASP 5 4.845 5.221 4.992 40 HA ASP 5 HA ASP 5 6.862 5.147 7.148 41 1HB ASP 5 2HB ASP 5 5.903 2.954 7.003 42 2HB ASP 5 1HB ASP 5 5.863 2.960 5.260 43 H THR 6 H THR 6 7.461 3.657 4.198 44 HA THR 6 HA THR 6 9.886 4.140 3.454 45 HB THR 6 HB THR 6 8.802 3.049 1.701 46 HG1 THR 6 1HG THR 6 9.211 4.320 0.081 47 1HG2 THR 6 1HG2 THR 6 6.503 3.155 2.384 48 2HG2 THR 6 2HG2 THR 6 6.489 3.957 0.819 49 3HG2 THR 6 3HG2 THR 6 6.468 4.907 2.296 50 H ILE 7 H ILE 7 8.465 6.533 1.306 51 HA ILE 7 HA ILE 7 9.830 8.692 2.826 52 HB ILE 7 HB ILE 7 10.951 9.278 0.397 53 1HG1 ILE 7 2HG1 ILE 7 11.946 7.153 -0.531 54 2HG1 ILE 7 1HG1 ILE 7 10.822 6.227 0.439 55 1HG2 ILE 7 1HG2 ILE 7 12.092 9.052 2.611 56 2HG2 ILE 7 2HG2 ILE 7 13.048 8.410 1.287 57 3HG2 ILE 7 3HG2 ILE 7 12.185 7.319 2.364 58 1HD1 ILE 7 1HD1 ILE 7 8.951 6.954 -0.840 59 2HD1 ILE 7 2HD1 ILE 7 10.201 6.857 -2.073 60 3HD1 ILE 7 3HD1 ILE 7 9.760 8.414 -1.387 61 HA PRO 8 HA PRO 8 6.615 10.042 -0.363 62 1HB PRO 8 2HB PRO 8 4.147 9.982 0.853 63 2HB PRO 8 1HB PRO 8 4.801 8.765 -0.241 64 1HG PRO 8 2HG PRO 8 4.488 8.678 2.707 65 2HG PRO 8 1HG PRO 8 4.662 7.329 1.582 66 1HD PRO 8 2HD PRO 8 6.711 8.395 3.315 67 2HD PRO 8 1HD PRO 8 6.874 7.152 2.067 68 H LYS 9 H LYS 9 7.066 12.075 -0.286 69 HA LYS 9 HA LYS 9 6.740 13.717 2.121 70 1HB LYS 9 2HB LYS 9 8.593 13.841 0.205 71 2HB LYS 9 1HB LYS 9 7.408 14.814 -0.648 72 1HG LYS 9 2HG LYS 9 7.418 16.506 1.041 73 2HG LYS 9 1HG LYS 9 8.195 15.455 2.208 74 1HD LYS 9 2HD LYS 9 10.319 15.694 1.335 75 2HD LYS 9 1HD LYS 9 9.781 15.915 -0.309 76 1HE LYS 9 2HE LYS 9 9.610 18.004 1.919 77 2HE LYS 9 1HE LYS 9 10.782 17.990 0.613 78 1HZ LYS 9 1HZ LYS 9 9.330 19.046 -0.674 79 2HZ LYS 9 2HZ LYS 9 8.189 19.067 0.577 80 3HZ LYS 9 3HZ LYS 9 8.221 17.771 -0.516 81 H SER 10 H SER 10 4.362 12.760 1.619 82 HA SER 10 HA SER 10 2.778 15.137 1.025 83 1HB SER 10 2HB SER 10 3.208 13.948 -1.249 84 2HB SER 10 1HB SER 10 2.176 12.636 -0.663 85 HG SER 10 HG SER 10 1.318 14.819 -1.716 86 H ARG 11 H ARG 11 0.531 13.156 0.468 87 HA ARG 11 HA ARG 11 -0.031 12.280 3.226 88 1HB ARG 11 2HB ARG 11 -2.450 12.797 2.544 89 2HB ARG 11 1HB ARG 11 -1.487 14.184 2.943 90 1HG ARG 11 2HG ARG 11 -1.366 13.426 0.042 91 2HG ARG 11 1HG ARG 11 -2.994 13.688 0.596 92 1HD ARG 11 2HD ARG 11 -2.057 15.769 -0.323 93 2HD ARG 11 1HD ARG 11 -2.418 15.980 1.384 94 HE ARG 11 HE ARG 11 0.350 15.280 0.443 95 1HH1 ARG 11 1HH2 ARG 11 -0.674 15.790 3.302 96 2HH1 ARG 11 2HH2 ARG 11 -0.031 17.346 3.655 97 1HH2 ARG 11 2HH1 ARG 11 0.661 17.865 0.205 98 2HH2 ARG 11 1HH1 ARG 11 0.798 18.638 1.737 99 H CYS 12 H CYS 12 1.171 10.700 1.265 100 HA CYS 12 HA CYS 12 -1.003 9.010 0.214 101 1HB CYS 12 2HB CYS 12 0.557 8.027 -1.208 102 2HB CYS 12 1HB CYS 12 1.221 9.623 -1.130 103 H THR 13 H THR 13 -1.321 6.979 1.134 104 HA THR 13 HA THR 13 0.586 5.963 3.052 105 HB THR 13 HB THR 13 -0.723 6.286 4.929 106 HG1 THR 13 1HG THR 13 -3.218 6.494 4.310 107 1HG2 THR 13 1HG2 THR 13 -0.766 8.626 4.188 108 2HG2 THR 13 2HG2 THR 13 -2.361 8.230 4.823 109 3HG2 THR 13 3HG2 THR 13 -2.087 8.304 3.090 110 H ALA 14 H ALA 14 0.000 3.756 3.600 111 HA ALA 14 HA ALA 14 -1.144 2.524 1.237 112 1HB ALA 14 1HB ALA 14 0.505 1.656 3.504 113 2HB ALA 14 2HB ALA 14 0.137 0.769 2.034 114 3HB ALA 14 3HB ALA 14 -0.899 0.606 3.442 115 H PHE 15 H PHE 15 -2.451 4.151 3.759 116 HA PHE 15 HA PHE 15 -4.808 2.506 4.212 117 1HB PHE 15 2HB PHE 15 -4.499 5.249 5.314 118 2HB PHE 15 1HB PHE 15 -5.097 3.781 6.044 119 HD1 PHE 15 1HD PHE 15 -2.718 6.024 6.663 120 HD2 PHE 15 2HD PHE 15 -2.968 1.860 5.813 121 HE1 PHE 15 1HE PHE 15 -0.596 5.687 7.762 122 HE2 PHE 15 2HE PHE 15 -0.851 1.497 6.908 123 HZ PHE 15 HZ PHE 15 0.378 3.401 7.926 124 H GLN 16 H GLN 16 -3.572 4.480 1.949 125 HA GLN 16 HA GLN 16 -6.223 5.173 0.911 126 1HB GLN 16 2HB GLN 16 -4.591 7.471 0.432 127 2HB GLN 16 1HB GLN 16 -6.176 7.341 1.172 128 1HG GLN 16 2HG GLN 16 -5.073 6.772 3.345 129 2HG GLN 16 1HG GLN 16 -3.536 6.934 2.481 130 1HE2 GLN 16 1HE2 GLN 16 -5.015 9.124 0.884 131 2HE2 GLN 16 2HE2 GLN 16 -4.842 10.517 1.832 132 H CYS 17 H CYS 17 -2.856 5.960 0.226 133 HA CYS 17 HA CYS 17 -2.686 6.386 -2.407 134 1HB CYS 17 2HB CYS 17 -0.668 5.527 -0.660 135 2HB CYS 17 1HB CYS 17 -0.891 4.106 -1.561 136 H LYS 18 H LYS 18 -2.783 3.294 -1.064 137 HA LYS 18 HA LYS 18 -4.468 2.201 -3.143 138 1HB LYS 18 2HB LYS 18 -2.336 2.462 -4.353 139 2HB LYS 18 1HB LYS 18 -1.490 1.533 -3.153 140 1HG LYS 18 2HG LYS 18 -1.915 0.072 -5.078 141 2HG LYS 18 1HG LYS 18 -2.895 -0.468 -3.745 142 1HD LYS 18 2HD LYS 18 -4.389 1.563 -5.207 143 2HD LYS 18 1HD LYS 18 -3.778 0.414 -6.366 144 1HE LYS 18 2HE LYS 18 -5.135 -1.306 -5.655 145 2HE LYS 18 1HE LYS 18 -4.940 -0.915 -3.960 146 1HZ LYS 18 1HZ LYS 18 -6.435 1.164 -5.117 147 2HZ LYS 18 2HZ LYS 18 -6.930 0.011 -3.972 148 3HZ LYS 18 3HZ LYS 18 -7.108 -0.314 -5.609 149 H HIS 19 H HIS 19 -5.452 1.742 -0.995 150 HA HIS 19 HA HIS 19 -4.733 0.312 1.092 151 1HB HIS 19 2HB HIS 19 -7.182 -0.080 -0.669 152 2HB HIS 19 1HB HIS 19 -7.035 -0.776 0.934 153 HD1 HIS 19 1HD HIS 19 -7.205 0.841 2.920 154 HD2 HIS 19 2HD HIS 19 -7.377 2.708 -0.805 155 HE1 HIS 19 1HE HIS 19 -7.903 3.195 3.207 156 H SER 20 H SER 20 -6.174 -1.845 -1.364 157 HA SER 20 HA SER 20 -4.834 -4.080 -0.300 158 1HB SER 20 2HB SER 20 -5.905 -4.491 -3.052 159 2HB SER 20 1HB SER 20 -6.492 -5.146 -1.525 160 HG SER 20 HG SER 20 -8.060 -3.765 -1.952 161 H ALA 21 H ALA 21 -2.689 -2.375 -1.093 162 HA ALA 21 HA ALA 21 -1.318 -4.401 -2.717 163 1HB ALA 21 1HB ALA 21 -0.583 -2.880 -4.360 164 2HB ALA 21 2HB ALA 21 -0.980 -1.466 -3.386 165 3HB ALA 21 3HB ALA 21 -2.267 -2.424 -4.152 166 H LYS 22 H LYS 22 -1.479 -2.610 0.007 167 HA LYS 22 HA LYS 22 1.207 -1.660 0.131 168 1HB LYS 22 2HB LYS 22 0.899 -1.759 2.658 169 2HB LYS 22 1HB LYS 22 -0.537 -1.105 1.880 170 1HG LYS 22 2HG LYS 22 -1.641 -3.316 1.995 171 2HG LYS 22 1HG LYS 22 -0.220 -3.976 2.815 172 1HD LYS 22 2HD LYS 22 -0.578 -2.789 4.770 173 2HD LYS 22 1HD LYS 22 -1.434 -1.487 3.983 174 1HE LYS 22 2HE LYS 22 -3.165 -2.616 5.131 175 2HE LYS 22 1HE LYS 22 -3.320 -3.198 3.480 176 1HZ LYS 22 1HZ LYS 22 -1.469 -4.833 4.884 177 2HZ LYS 22 2HZ LYS 22 -2.968 -5.269 4.222 178 3HZ LYS 22 3HZ LYS 22 -2.864 -4.693 5.811 179 H TYR 23 H TYR 23 -0.102 -4.767 0.550 180 HA TYR 23 HA TYR 23 2.384 -5.963 1.545 181 1HB TYR 23 2HB TYR 23 0.992 -8.126 1.048 182 2HB TYR 23 1HB TYR 23 0.430 -7.050 2.305 183 HD1 TYR 23 1HD TYR 23 -0.318 -8.368 -1.054 184 HD2 TYR 23 2HD TYR 23 -1.531 -5.587 1.939 185 HE1 TYR 23 1HE TYR 23 -2.512 -8.157 -2.115 186 HE2 TYR 23 2HE TYR 23 -3.706 -5.386 0.874 187 HH TYR 23 HH TYR 23 -4.295 -6.304 -2.201 188 H ARG 24 H ARG 24 1.494 -4.753 -1.296 189 HA ARG 24 HA ARG 24 3.076 -6.632 -2.907 190 1HB ARG 24 2HB ARG 24 0.780 -4.841 -3.451 191 2HB ARG 24 1HB ARG 24 1.872 -5.306 -4.747 192 1HG ARG 24 2HG ARG 24 1.377 -7.624 -4.517 193 2HG ARG 24 1HG ARG 24 0.832 -7.452 -2.873 194 1HD ARG 24 2HD ARG 24 -0.860 -7.771 -4.944 195 2HD ARG 24 1HD ARG 24 -1.277 -6.896 -3.468 196 HE ARG 24 HE ARG 24 -1.191 -4.852 -4.647 197 1HH1 ARG 24 2HH1 ARG 24 -2.143 -6.819 -6.797 198 2HH1 ARG 24 1HH1 ARG 24 -1.231 -6.326 -8.166 199 1HH2 ARG 24 1HH2 ARG 24 0.966 -4.425 -6.086 200 2HH2 ARG 24 2HH2 ARG 24 0.699 -4.855 -7.727 201 H LEU 25 H LEU 25 2.676 -3.081 -2.520 202 HA LEU 25 HA LEU 25 5.145 -2.778 -4.103 203 1HB LEU 25 2HB LEU 25 4.415 -0.258 -2.893 204 2HB LEU 25 1HB LEU 25 4.392 -0.791 -4.538 205 HG LEU 25 HG LEU 25 2.269 0.020 -4.265 206 1HD1 LEU 25 1HD1 LEU 25 1.482 -2.790 -3.948 207 2HD1 LEU 25 2HD1 LEU 25 2.533 -2.352 -5.278 208 3HD1 LEU 25 3HD1 LEU 25 0.980 -1.549 -5.067 209 1HD2 LEU 25 1HD2 LEU 25 2.286 0.273 -1.933 210 2HD2 LEU 25 2HD2 LEU 25 2.243 -1.461 -1.685 211 3HD2 LEU 25 3HD2 LEU 25 0.849 -0.649 -2.370 212 H SER 26 H SER 26 3.857 -1.589 -1.109 213 HA SER 26 HA SER 26 5.499 -2.888 0.761 214 1HB SER 26 2HB SER 26 6.718 -0.308 -0.347 215 2HB SER 26 1HB SER 26 6.861 -0.642 1.385 216 HG SER 26 HG SER 26 7.537 -2.442 -0.715 217 H PHE 27 H PHE 27 4.299 0.284 -0.040 218 HA PHE 27 HA PHE 27 2.203 0.190 1.951 219 1HB PHE 27 2HB PHE 27 4.540 2.085 2.267 220 2HB PHE 27 1HB PHE 27 2.976 2.347 2.982 221 HD1 PHE 27 1HD PHE 27 2.072 0.043 4.281 222 HD2 PHE 27 2HD PHE 27 6.152 1.128 3.606 223 HE1 PHE 27 1HE PHE 27 2.765 -1.393 6.105 224 HE2 PHE 27 2HE PHE 27 6.840 -0.298 5.422 225 HZ PHE 27 HZ PHE 27 5.162 -1.582 6.711 226 H CYS 28 H CYS 28 4.161 2.585 0.339 227 HA CYS 28 HA CYS 28 1.809 3.884 -0.911 228 1HB CYS 28 2HB CYS 28 4.261 4.776 0.354 229 2HB CYS 28 1HB CYS 28 3.924 5.671 -1.035 230 H ARG 29 H ARG 29 1.796 4.131 -2.905 231 HA ARG 29 HA ARG 29 3.983 4.004 -4.822 232 1HB ARG 29 2HB ARG 29 3.250 1.619 -4.075 233 2HB ARG 29 1HB ARG 29 2.076 1.785 -5.357 234 1HG ARG 29 2HG ARG 29 5.102 2.159 -5.584 235 2HG ARG 29 1HG ARG 29 4.284 0.700 -6.041 236 1HD ARG 29 2HD ARG 29 4.286 3.357 -7.436 237 2HD ARG 29 1HD ARG 29 4.509 1.736 -8.060 238 HE ARG 29 HE ARG 29 1.838 2.655 -7.185 239 1HH1 ARG 29 1HH2 ARG 29 3.163 2.889 -9.911 240 2HH1 ARG 29 2HH2 ARG 29 2.504 1.579 -10.818 241 1HH2 ARG 29 2HH1 ARG 29 1.275 0.134 -7.789 242 2HH2 ARG 29 1HH1 ARG 29 1.353 -0.128 -9.490 243 H LYS 30 H LYS 30 0.458 3.509 -4.800 244 HA LYS 30 HA LYS 30 0.161 4.508 -7.506 245 1HB LYS 30 2HB LYS 30 -1.540 3.087 -6.403 246 2HB LYS 30 1HB LYS 30 -1.685 4.260 -5.132 247 1HG LYS 30 2HG LYS 30 -3.343 5.291 -6.203 248 2HG LYS 30 1HG LYS 30 -2.266 5.723 -7.505 249 1HD LYS 30 2HD LYS 30 -2.789 3.061 -8.125 250 2HD LYS 30 1HD LYS 30 -4.257 3.505 -7.274 251 1HE LYS 30 2HE LYS 30 -4.600 3.985 -9.654 252 2HE LYS 30 1HE LYS 30 -4.537 5.507 -8.780 253 1HZ LYS 30 1HZ LYS 30 -1.910 4.733 -9.530 254 2HZ LYS 30 2HZ LYS 30 -2.767 6.119 -10.000 255 3HZ LYS 30 3HZ LYS 30 -2.925 4.696 -10.900 256 H THR 31 H THR 31 -1.386 6.190 -4.779 257 HA THR 31 HA THR 31 -1.170 8.791 -5.854 258 HB THR 31 HB THR 31 -1.313 7.860 -2.994 259 HG1 THR 31 1HG THR 31 -3.678 8.177 -4.330 260 1HG2 THR 31 1HG2 THR 31 -2.718 10.219 -4.473 261 2HG2 THR 31 2HG2 THR 31 -1.430 10.410 -3.293 262 3HG2 THR 31 3HG2 THR 31 -2.994 9.804 -2.781 263 H CYS 32 H CYS 32 1.070 6.849 -4.613 264 HA CYS 32 HA CYS 32 2.975 8.798 -3.565 265 1HB CYS 32 2HB CYS 32 3.407 5.875 -3.843 266 2HB CYS 32 1HB CYS 32 4.020 6.985 -2.676 267 H GLY 33 H GLY 33 2.634 6.832 -6.419 268 1HA GLY 33 2HA GLY 33 4.011 6.572 -8.280 269 2HA GLY 33 1HA GLY 33 4.396 8.277 -8.023 270 H THR 34 H THR 34 5.186 6.004 -5.523 271 HA THR 34 HA THR 34 7.983 6.605 -5.670 272 HB THR 34 HB THR 34 7.845 4.832 -3.664 273 HG1 THR 34 1HG THR 34 5.697 4.305 -3.250 274 1HG2 THR 34 1HG2 THR 34 6.098 6.496 -2.501 275 2HG2 THR 34 2HG2 THR 34 6.467 7.501 -3.897 276 3HG2 THR 34 3HG2 THR 34 7.751 7.013 -2.793 277 1HN ABA 35 HN ABA 35 6.546 3.570 -5.287 278 HA ABA 35 HA ABA 35 8.740 2.301 -6.941 279 1HB ABA 35 1HB ABA 35 7.086 0.530 -5.173 280 2HB ABA 35 2HB ABA 35 8.010 1.762 -4.337 281 1HG ABA 35 1HG ABA 35 10.096 0.981 -5.418 282 2HG ABA 35 2HG ABA 35 9.176 -0.201 -6.343 283 3HG ABA 35 3HG ABA 35 9.305 -0.361 -4.596 Start of MODEL 11 1 1H ARG 1 1H ARG 1 -4.686 10.036 9.078 2 2H ARG 1 2H ARG 1 -3.161 10.206 8.371 3 3H ARG 1 3H ARG 1 -3.874 8.665 8.496 4 HA ARG 1 HA ARG 1 -4.803 8.924 6.477 5 1HB ARG 1 2HB ARG 1 -5.996 11.489 7.635 6 2HB ARG 1 1HB ARG 1 -6.485 10.679 6.168 7 1HG ARG 1 2HG ARG 1 -6.878 8.549 7.721 8 2HG ARG 1 1HG ARG 1 -6.814 9.683 9.054 9 1HD ARG 1 2HD ARG 1 -9.146 9.090 8.089 10 2HD ARG 1 1HD ARG 1 -8.798 10.783 8.407 11 HE ARG 1 HE ARG 1 -8.374 9.659 5.656 12 1HH1 ARG 1 2HH2 ARG 1 -11.139 10.147 6.062 13 2HH1 ARG 1 1HH2 ARG 1 -11.417 11.798 5.656 14 1HH2 ARG 1 2HH1 ARG 1 -7.924 12.475 5.963 15 2HH2 ARG 1 1HH1 ARG 1 -9.421 13.230 5.587 16 H SER 2 H SER 2 -2.259 9.481 6.355 17 HA SER 2 HA SER 2 -1.894 11.150 4.176 18 1HB SER 2 2HB SER 2 -2.182 13.145 5.683 19 2HB SER 2 1HB SER 2 -1.110 12.421 6.891 20 HG SER 2 HG SER 2 -0.392 13.689 4.455 21 1HN ABA 3 HN ABA 3 0.707 11.671 4.413 22 HA ABA 3 HA ABA 3 2.171 9.549 3.776 23 1HB ABA 3 1HB ABA 3 3.018 11.801 3.733 24 2HB ABA 3 2HB ABA 3 4.172 10.784 4.559 25 1HG ABA 3 1HG ABA 3 3.437 13.132 5.602 26 2HG ABA 3 2HG ABA 3 3.763 11.748 6.639 27 3HG ABA 3 3HG ABA 3 2.110 12.182 6.244 28 H ILE 4 H ILE 4 3.609 7.975 4.762 29 HA ILE 4 HA ILE 4 3.161 7.479 7.661 30 HB ILE 4 HB ILE 4 2.106 5.706 6.854 31 1HG1 ILE 4 2HG1 ILE 4 4.638 4.713 7.399 32 2HG1 ILE 4 1HG1 ILE 4 3.232 3.742 7.132 33 1HG2 ILE 4 1HG2 ILE 4 3.359 5.991 4.130 34 2HG2 ILE 4 2HG2 ILE 4 1.760 6.465 4.661 35 3HG2 ILE 4 3HG2 ILE 4 2.165 4.767 4.533 36 1HD1 ILE 4 1HD1 ILE 4 5.386 3.243 5.742 37 2HD1 ILE 4 2HD1 ILE 4 4.852 4.541 4.698 38 3HD1 ILE 4 3HD1 ILE 4 3.820 3.164 4.957 39 H ASP 5 H ASP 5 5.489 5.819 5.588 40 HA ASP 5 HA ASP 5 7.669 6.876 7.275 41 1HB ASP 5 2HB ASP 5 7.290 4.576 7.847 42 2HB ASP 5 1HB ASP 5 7.220 4.068 6.180 43 H THR 6 H THR 6 8.531 4.755 4.722 44 HA THR 6 HA THR 6 10.388 6.617 3.634 45 HB THR 6 HB THR 6 10.211 4.535 1.738 46 HG1 THR 6 1HG THR 6 9.743 3.287 4.202 47 1HG2 THR 6 1HG2 THR 6 11.549 4.497 4.508 48 2HG2 THR 6 2HG2 THR 6 12.317 4.952 2.992 49 3HG2 THR 6 3HG2 THR 6 11.840 3.286 3.264 50 H ILE 7 H ILE 7 7.127 6.263 2.897 51 HA ILE 7 HA ILE 7 7.077 6.814 0.152 52 HB ILE 7 HB ILE 7 4.776 7.099 0.507 53 1HG1 ILE 7 2HG1 ILE 7 4.757 9.144 1.878 54 2HG1 ILE 7 1HG1 ILE 7 3.719 7.948 2.593 55 1HG2 ILE 7 1HG2 ILE 7 4.092 5.400 1.975 56 2HG2 ILE 7 2HG2 ILE 7 5.393 5.688 3.099 57 3HG2 ILE 7 3HG2 ILE 7 5.737 4.954 1.547 58 1HD1 ILE 7 1HD1 ILE 7 6.610 8.484 3.491 59 2HD1 ILE 7 2HD1 ILE 7 5.514 7.366 4.243 60 3HD1 ILE 7 3HD1 ILE 7 5.213 9.079 4.315 61 HA PRO 8 HA PRO 8 7.888 11.201 -0.403 62 1HB PRO 8 2HB PRO 8 5.521 11.965 -1.787 63 2HB PRO 8 1HB PRO 8 7.020 11.443 -2.539 64 1HG PRO 8 2HG PRO 8 4.533 9.901 -1.920 65 2HG PRO 8 1HG PRO 8 5.674 9.691 -3.255 66 1HD PRO 8 2HD PRO 8 5.555 7.995 -1.137 67 2HD PRO 8 1HD PRO 8 7.090 8.313 -1.961 68 H LYS 9 H LYS 9 7.593 11.437 1.823 69 HA LYS 9 HA LYS 9 5.602 11.834 3.551 70 1HB LYS 9 2HB LYS 9 8.116 12.420 3.781 71 2HB LYS 9 1HB LYS 9 7.665 14.037 3.287 72 1HG LYS 9 2HG LYS 9 5.831 13.148 5.376 73 2HG LYS 9 1HG LYS 9 7.469 12.817 5.897 74 1HD LYS 9 2HD LYS 9 8.070 15.248 5.384 75 2HD LYS 9 1HD LYS 9 6.419 15.508 4.861 76 1HE LYS 9 2HE LYS 9 6.628 16.306 7.157 77 2HE LYS 9 1HE LYS 9 5.575 14.896 7.131 78 1HZ LYS 9 1HZ LYS 9 6.971 13.844 8.503 79 2HZ LYS 9 2HZ LYS 9 7.920 15.248 8.604 80 3HZ LYS 9 3HZ LYS 9 8.273 14.067 7.444 81 H SER 10 H SER 10 3.809 12.407 1.912 82 HA SER 10 HA SER 10 3.010 15.216 2.385 83 1HB SER 10 2HB SER 10 3.354 13.983 -0.391 84 2HB SER 10 1HB SER 10 2.378 15.437 -0.106 85 HG SER 10 HG SER 10 4.832 15.433 1.153 86 H ARG 11 H ARG 11 1.505 13.168 0.040 87 HA ARG 11 HA ARG 11 -0.746 12.634 1.846 88 1HB ARG 11 2HB ARG 11 -2.165 13.285 -0.200 89 2HB ARG 11 1HB ARG 11 -1.468 14.584 0.750 90 1HG ARG 11 2HG ARG 11 0.502 14.279 -1.188 91 2HG ARG 11 1HG ARG 11 -0.846 13.599 -2.052 92 1HD ARG 11 2HD ARG 11 -0.381 16.097 -2.427 93 2HD ARG 11 1HD ARG 11 -2.043 15.651 -2.078 94 HE ARG 11 HE ARG 11 -0.319 16.515 0.210 95 1HH1 ARG 11 2HH1 ARG 11 -0.915 18.765 -1.491 96 2HH1 ARG 11 1HH1 ARG 11 -2.386 19.418 -0.877 97 1HH2 ARG 11 1HH2 ARG 11 -3.028 16.350 0.819 98 2HH2 ARG 11 2HH2 ARG 11 -3.709 17.913 0.562 99 H CYS 12 H CYS 12 1.122 10.611 1.090 100 HA CYS 12 HA CYS 12 -0.699 8.917 -0.503 101 1HB CYS 12 2HB CYS 12 1.064 8.160 -1.846 102 2HB CYS 12 1HB CYS 12 1.668 9.737 -1.585 103 H THR 13 H THR 13 -1.013 6.952 0.597 104 HA THR 13 HA THR 13 0.793 6.072 2.649 105 HB THR 13 HB THR 13 -0.352 6.877 4.463 106 HG1 THR 13 1HG THR 13 -2.589 5.747 3.108 107 1HG2 THR 13 1HG2 THR 13 -2.165 8.217 2.422 108 2HG2 THR 13 2HG2 THR 13 -0.826 8.914 3.294 109 3HG2 THR 13 3HG2 THR 13 -2.290 8.469 4.164 110 H ALA 14 H ALA 14 0.528 3.798 2.902 111 HA ALA 14 HA ALA 14 -1.057 2.466 0.956 112 1HB ALA 14 1HB ALA 14 0.400 1.640 3.444 113 2HB ALA 14 2HB ALA 14 0.337 0.842 1.872 114 3HB ALA 14 3HB ALA 14 -0.956 0.610 3.030 115 H PHE 15 H PHE 15 -2.070 4.147 3.799 116 HA PHE 15 HA PHE 15 -4.481 2.635 4.285 117 1HB PHE 15 2HB PHE 15 -4.196 5.406 5.240 118 2HB PHE 15 1HB PHE 15 -4.693 3.959 6.075 119 HD1 PHE 15 1HD PHE 15 -2.446 2.131 5.775 120 HD2 PHE 15 2HD PHE 15 -2.445 6.331 6.405 121 HE1 PHE 15 1HE PHE 15 -0.220 1.977 6.706 122 HE2 PHE 15 2HE PHE 15 -0.236 6.229 7.337 123 HZ PHE 15 HZ PHE 15 0.934 4.025 7.531 124 H GLN 16 H GLN 16 -3.624 4.451 1.825 125 HA GLN 16 HA GLN 16 -6.340 5.112 0.997 126 1HB GLN 16 2HB GLN 16 -4.652 7.492 0.517 127 2HB GLN 16 1HB GLN 16 -6.292 7.345 1.124 128 1HG GLN 16 2HG GLN 16 -5.330 6.736 3.370 129 2HG GLN 16 1HG GLN 16 -3.757 7.088 2.718 130 1HE2 GLN 16 1HE2 GLN 16 -5.693 9.191 1.194 131 2HE2 GLN 16 2HE2 GLN 16 -5.644 10.511 2.273 132 H CYS 17 H CYS 17 -3.055 5.976 0.248 133 HA CYS 17 HA CYS 17 -2.984 6.253 -2.437 134 1HB CYS 17 2HB CYS 17 -0.918 5.556 -0.514 135 2HB CYS 17 1HB CYS 17 -0.789 4.457 -1.820 136 H LYS 18 H LYS 18 -2.899 3.269 -0.809 137 HA LYS 18 HA LYS 18 -4.295 1.871 -2.861 138 1HB LYS 18 2HB LYS 18 -1.788 2.275 -3.762 139 2HB LYS 18 1HB LYS 18 -1.381 0.957 -2.697 140 1HG LYS 18 2HG LYS 18 -1.875 0.012 -4.887 141 2HG LYS 18 1HG LYS 18 -3.173 -0.423 -3.800 142 1HD LYS 18 2HD LYS 18 -4.742 0.614 -5.153 143 2HD LYS 18 1HD LYS 18 -3.956 2.142 -4.876 144 1HE LYS 18 2HE LYS 18 -3.737 2.123 -7.087 145 2HE LYS 18 1HE LYS 18 -2.215 1.350 -6.635 146 1HZ LYS 18 1HZ LYS 18 -4.243 -0.621 -6.840 147 2HZ LYS 18 2HZ LYS 18 -2.812 -0.480 -7.753 148 3HZ LYS 18 3HZ LYS 18 -4.246 0.297 -8.246 149 H HIS 19 H HIS 19 -5.316 1.590 -0.734 150 HA HIS 19 HA HIS 19 -4.724 0.294 1.468 151 1HB HIS 19 2HB HIS 19 -7.041 -0.118 -0.425 152 2HB HIS 19 1HB HIS 19 -7.006 -0.890 1.145 153 HD1 HIS 19 1HD HIS 19 -6.957 0.665 3.204 154 HD2 HIS 19 2HD HIS 19 -7.476 2.599 -0.444 155 HE1 HIS 19 1HE HIS 19 -7.720 2.990 3.623 156 H SER 20 H SER 20 -6.249 -2.115 -0.534 157 HA SER 20 HA SER 20 -4.666 -4.190 0.604 158 1HB SER 20 2HB SER 20 -6.313 -5.063 -1.652 159 2HB SER 20 1HB SER 20 -6.532 -5.359 0.072 160 HG SER 20 HG SER 20 -8.216 -4.047 -0.344 161 H ALA 21 H ALA 21 -2.774 -2.877 -0.447 162 HA ALA 21 HA ALA 21 -1.513 -4.522 -2.470 163 1HB ALA 21 1HB ALA 21 -1.126 -2.808 -4.026 164 2HB ALA 21 2HB ALA 21 -1.622 -1.563 -2.884 165 3HB ALA 21 3HB ALA 21 -2.840 -2.605 -3.632 166 H LYS 22 H LYS 22 -1.480 -2.527 0.287 167 HA LYS 22 HA LYS 22 1.153 -1.524 0.171 168 1HB LYS 22 2HB LYS 22 1.079 -1.459 2.575 169 2HB LYS 22 1HB LYS 22 -0.510 -1.085 1.924 170 1HG LYS 22 2HG LYS 22 -1.300 -3.352 2.375 171 2HG LYS 22 1HG LYS 22 0.281 -3.788 3.040 172 1HD LYS 22 2HD LYS 22 0.072 -2.510 4.891 173 2HD LYS 22 1HD LYS 22 -0.957 -1.310 4.146 174 1HE LYS 22 2HE LYS 22 -2.444 -3.800 4.153 175 2HE LYS 22 1HE LYS 22 -1.700 -3.679 5.729 176 1HZ LYS 22 1HZ LYS 22 -3.983 -2.343 4.766 177 2HZ LYS 22 2HZ LYS 22 -2.830 -1.164 5.154 178 3HZ LYS 22 3HZ LYS 22 -3.306 -2.302 6.311 179 H TYR 23 H TYR 23 0.084 -4.781 0.404 180 HA TYR 23 HA TYR 23 2.746 -5.789 1.228 181 1HB TYR 23 2HB TYR 23 1.487 -7.993 1.268 182 2HB TYR 23 1HB TYR 23 0.862 -6.777 2.358 183 HD1 TYR 23 1HD TYR 23 0.175 -8.739 -0.630 184 HD2 TYR 23 2HD TYR 23 -1.279 -5.559 1.802 185 HE1 TYR 23 1HE TYR 23 -2.025 -8.972 -1.643 186 HE2 TYR 23 2HE TYR 23 -3.465 -5.787 0.783 187 HH TYR 23 HH TYR 23 -4.490 -8.376 -0.916 188 H ARG 24 H ARG 24 1.573 -4.711 -1.437 189 HA ARG 24 HA ARG 24 2.807 -6.665 -3.269 190 1HB ARG 24 2HB ARG 24 0.402 -5.044 -3.495 191 2HB ARG 24 1HB ARG 24 1.537 -4.483 -4.702 192 1HG ARG 24 2HG ARG 24 0.977 -6.197 -6.054 193 2HG ARG 24 1HG ARG 24 1.686 -7.298 -4.907 194 1HD ARG 24 2HD ARG 24 -0.672 -7.903 -5.248 195 2HD ARG 24 1HD ARG 24 -0.341 -7.323 -3.608 196 HE ARG 24 HE ARG 24 -1.128 -5.186 -5.431 197 1HH1 ARG 24 1HH2 ARG 24 -1.992 -7.210 -2.813 198 2HH1 ARG 24 2HH2 ARG 24 -3.595 -6.622 -2.662 199 1HH2 ARG 24 2HH1 ARG 24 -3.455 -4.741 -5.626 200 2HH2 ARG 24 1HH1 ARG 24 -4.385 -5.182 -4.242 201 H LEU 25 H LEU 25 2.547 -3.178 -2.557 202 HA LEU 25 HA LEU 25 5.078 -2.791 -4.047 203 1HB LEU 25 2HB LEU 25 4.351 -0.347 -2.758 204 2HB LEU 25 1HB LEU 25 4.265 -0.770 -4.418 205 HG LEU 25 HG LEU 25 2.205 0.171 -3.870 206 1HD1 LEU 25 1HD1 LEU 25 2.348 -2.319 -5.118 207 2HD1 LEU 25 2HD1 LEU 25 0.939 -1.270 -5.076 208 3HD1 LEU 25 3HD1 LEU 25 1.100 -2.551 -3.909 209 1HD2 LEU 25 1HD2 LEU 25 2.152 0.018 -1.588 210 2HD2 LEU 25 2HD2 LEU 25 2.227 -1.739 -1.598 211 3HD2 LEU 25 3HD2 LEU 25 0.770 -0.921 -2.146 212 H SER 26 H SER 26 3.891 -1.486 -1.035 213 HA SER 26 HA SER 26 5.398 -2.982 0.833 214 1HB SER 26 2HB SER 26 6.914 -0.643 -0.401 215 2HB SER 26 1HB SER 26 7.042 -0.845 1.347 216 HG SER 26 HG SER 26 7.499 -2.819 -0.633 217 H PHE 27 H PHE 27 4.422 0.149 -0.136 218 HA PHE 27 HA PHE 27 2.531 0.439 2.012 219 1HB PHE 27 2HB PHE 27 5.036 2.131 1.991 220 2HB PHE 27 1HB PHE 27 3.552 2.592 2.776 221 HD1 PHE 27 1HD PHE 27 2.548 0.694 4.401 222 HD2 PHE 27 2HD PHE 27 6.653 1.029 3.280 223 HE1 PHE 27 1HE PHE 27 3.186 -0.621 6.351 224 HE2 PHE 27 2HE PHE 27 7.287 -0.278 5.217 225 HZ PHE 27 HZ PHE 27 5.577 -1.111 6.788 226 H CYS 28 H CYS 28 4.488 2.519 -0.100 227 HA CYS 28 HA CYS 28 1.974 3.677 -1.193 228 1HB CYS 28 2HB CYS 28 4.248 4.809 -0.049 229 2HB CYS 28 1HB CYS 28 3.923 5.618 -1.469 230 H ARG 29 H ARG 29 1.717 3.628 -3.079 231 HA ARG 29 HA ARG 29 3.840 4.010 -5.051 232 1HB ARG 29 2HB ARG 29 3.374 1.537 -4.889 233 2HB ARG 29 1HB ARG 29 1.802 1.808 -5.621 234 1HG ARG 29 2HG ARG 29 3.365 3.276 -7.354 235 2HG ARG 29 1HG ARG 29 4.597 2.231 -6.715 236 1HD ARG 29 2HD ARG 29 2.042 1.457 -8.196 237 2HD ARG 29 1HD ARG 29 3.713 1.155 -8.689 238 HE ARG 29 HE ARG 29 2.525 -0.140 -6.244 239 1HH1 ARG 29 2HH1 ARG 29 2.360 -1.302 -8.968 240 2HH1 ARG 29 1HH1 ARG 29 3.686 -2.417 -9.041 241 1HH2 ARG 29 1HH2 ARG 29 5.083 -0.818 -6.159 242 2HH2 ARG 29 2HH2 ARG 29 5.386 -2.144 -7.198 243 H LYS 30 H LYS 30 0.574 3.032 -6.001 244 HA LYS 30 HA LYS 30 0.128 4.609 -8.151 245 1HB LYS 30 2HB LYS 30 -1.548 3.160 -7.147 246 2HB LYS 30 1HB LYS 30 -1.917 4.338 -5.901 247 1HG LYS 30 2HG LYS 30 -3.625 4.751 -7.454 248 2HG LYS 30 1HG LYS 30 -2.460 5.957 -7.911 249 1HD LYS 30 2HD LYS 30 -1.564 4.298 -9.694 250 2HD LYS 30 1HD LYS 30 -2.887 3.234 -9.276 251 1HE LYS 30 2HE LYS 30 -3.601 4.520 -11.200 252 2HE LYS 30 1HE LYS 30 -4.526 5.089 -9.830 253 1HZ LYS 30 1HZ LYS 30 -3.708 7.109 -10.116 254 2HZ LYS 30 2HZ LYS 30 -2.888 6.589 -11.508 255 3HZ LYS 30 3HZ LYS 30 -2.114 6.577 -9.994 256 H THR 31 H THR 31 -1.058 6.091 -5.198 257 HA THR 31 HA THR 31 -1.049 8.858 -6.322 258 HB THR 31 HB THR 31 -1.871 7.471 -3.870 259 HG1 THR 31 1HG THR 31 -3.665 7.234 -4.991 260 1HG2 THR 31 1HG2 THR 31 -3.087 9.465 -3.046 261 2HG2 THR 31 2HG2 THR 31 -2.820 10.333 -4.553 262 3HG2 THR 31 3HG2 THR 31 -1.497 10.043 -3.433 263 H CYS 32 H CYS 32 0.964 6.911 -5.089 264 HA CYS 32 HA CYS 32 2.647 8.756 -3.523 265 1HB CYS 32 2HB CYS 32 3.488 6.048 -3.670 266 2HB CYS 32 1HB CYS 32 2.853 6.928 -2.324 267 H GLY 33 H GLY 33 2.445 7.414 -6.585 268 1HA GLY 33 2HA GLY 33 3.979 7.197 -8.379 269 2HA GLY 33 1HA GLY 33 4.371 8.841 -7.898 270 H THR 34 H THR 34 5.048 6.263 -5.684 271 HA THR 34 HA THR 34 7.947 6.625 -6.272 272 HB THR 34 HB THR 34 7.623 7.583 -4.147 273 HG1 THR 34 1HG THR 34 9.110 6.196 -3.419 274 1HG2 THR 34 1HG2 THR 34 6.309 5.713 -2.479 275 2HG2 THR 34 2HG2 THR 34 5.442 5.555 -3.982 276 3HG2 THR 34 3HG2 THR 34 5.520 7.107 -3.194 277 1HN ABA 35 HN ABA 35 6.602 4.118 -4.186 278 HA ABA 35 HA ABA 35 7.838 2.134 -6.055 279 1HB ABA 35 1HB ABA 35 9.476 2.135 -4.420 280 2HB ABA 35 2HB ABA 35 8.433 0.816 -3.897 281 1HG ABA 35 1HG ABA 35 8.462 3.644 -2.781 282 2HG ABA 35 2HG ABA 35 8.954 2.189 -1.951 283 3HG ABA 35 3HG ABA 35 7.260 2.443 -2.345 Start of MODEL 12 1 1H ARG 1 1H ARG 1 -0.039 15.086 4.251 2 2H ARG 1 2H ARG 1 1.338 15.996 4.418 3 3H ARG 1 3H ARG 1 -0.181 16.764 4.425 4 HA ARG 1 HA ARG 1 1.288 15.777 6.602 5 1HB ARG 1 2HB ARG 1 -0.474 17.855 6.248 6 2HB ARG 1 1HB ARG 1 -1.616 16.650 6.779 7 1HG ARG 1 2HG ARG 1 -0.980 17.848 8.743 8 2HG ARG 1 1HG ARG 1 -0.236 16.283 8.865 9 1HD ARG 1 2HD ARG 1 1.287 18.147 9.517 10 2HD ARG 1 1HD ARG 1 1.966 17.200 8.215 11 HE ARG 1 HE ARG 1 1.104 19.060 6.646 12 1HH1 ARG 1 2HH1 ARG 1 -0.466 20.467 8.658 13 2HH1 ARG 1 1HH1 ARG 1 0.546 21.774 9.143 14 1HH2 ARG 1 2HH2 ARG 1 3.390 20.146 7.762 15 2HH2 ARG 1 1HH2 ARG 1 2.912 21.571 8.590 16 H SER 2 H SER 2 -0.362 13.557 4.803 17 HA SER 2 HA SER 2 -1.137 12.206 7.303 18 1HB SER 2 2HB SER 2 -2.717 10.955 5.446 19 2HB SER 2 1HB SER 2 -3.239 12.481 6.164 20 HG SER 2 HG SER 2 -2.569 11.964 3.656 21 1HN ABA 3 HN ABA 3 1.381 12.308 5.857 22 HA ABA 3 HA ABA 3 2.083 10.182 4.256 23 1HB ABA 3 1HB ABA 3 3.934 11.543 4.727 24 2HB ABA 3 2HB ABA 3 4.271 10.219 5.827 25 1HG ABA 3 1HG ABA 3 3.462 12.959 6.530 26 2HG ABA 3 2HG ABA 3 4.473 11.809 7.385 27 3HG ABA 3 3HG ABA 3 2.733 11.670 7.490 28 H ILE 4 H ILE 4 3.328 8.122 4.853 29 HA ILE 4 HA ILE 4 1.894 6.704 7.023 30 HB ILE 4 HB ILE 4 1.556 5.428 5.117 31 1HG1 ILE 4 2HG1 ILE 4 3.460 4.219 6.718 32 2HG1 ILE 4 1HG1 ILE 4 2.578 3.438 5.438 33 1HG2 ILE 4 1HG2 ILE 4 2.664 6.980 3.515 34 2HG2 ILE 4 2HG2 ILE 4 2.942 5.328 3.096 35 3HG2 ILE 4 3HG2 ILE 4 4.219 6.264 3.845 36 1HD1 ILE 4 1HD1 ILE 4 4.413 3.931 3.827 37 2HD1 ILE 4 2HD1 ILE 4 5.016 3.046 5.220 38 3HD1 ILE 4 3HD1 ILE 4 5.308 4.761 5.077 39 H ASP 5 H ASP 5 5.083 6.574 5.500 40 HA ASP 5 HA ASP 5 6.522 7.180 7.945 41 1HB ASP 5 2HB ASP 5 6.077 4.959 8.624 42 2HB ASP 5 1HB ASP 5 6.173 4.294 7.011 43 H THR 6 H THR 6 7.790 4.927 5.762 44 HA THR 6 HA THR 6 10.136 5.586 4.990 45 HB THR 6 HB THR 6 9.666 4.633 2.689 46 HG1 THR 6 1HG THR 6 6.992 4.406 3.101 47 1HG2 THR 6 1HG2 THR 6 8.708 2.533 3.447 48 2HG2 THR 6 2HG2 THR 6 7.747 3.298 4.703 49 3HG2 THR 6 3HG2 THR 6 9.472 3.157 4.892 50 H ILE 7 H ILE 7 8.363 6.657 2.099 51 HA ILE 7 HA ILE 7 9.751 9.308 2.434 52 HB ILE 7 HB ILE 7 10.230 9.130 -0.043 53 1HG1 ILE 7 2HG1 ILE 7 9.902 6.125 0.242 54 2HG1 ILE 7 1HG1 ILE 7 8.485 7.076 -0.148 55 1HG2 ILE 7 1HG2 ILE 7 12.160 7.467 0.362 56 2HG2 ILE 7 2HG2 ILE 7 11.461 7.147 1.934 57 3HG2 ILE 7 3HG2 ILE 7 12.031 8.756 1.545 58 1HD1 ILE 7 1HD1 ILE 7 10.993 7.629 -1.690 59 2HD1 ILE 7 2HD1 ILE 7 9.312 7.731 -2.200 60 3HD1 ILE 7 3HD1 ILE 7 10.100 6.158 -2.025 61 HA PRO 8 HA PRO 8 5.316 9.563 0.631 62 1HB PRO 8 2HB PRO 8 3.694 9.849 2.732 63 2HB PRO 8 1HB PRO 8 4.234 8.244 2.211 64 1HG PRO 8 2HG PRO 8 5.578 10.030 4.345 65 2HG PRO 8 1HG PRO 8 5.063 8.357 4.587 66 1HD PRO 8 2HD PRO 8 7.569 8.977 3.987 67 2HD PRO 8 1HD PRO 8 6.780 7.554 3.252 68 H LYS 9 H LYS 9 6.661 11.409 0.196 69 HA LYS 9 HA LYS 9 6.806 13.763 1.815 70 1HB LYS 9 2HB LYS 9 8.137 13.044 -0.356 71 2HB LYS 9 1HB LYS 9 6.866 13.896 -1.215 72 1HG LYS 9 2HG LYS 9 7.375 15.975 -0.103 73 2HG LYS 9 1HG LYS 9 8.443 15.186 1.047 74 1HD LYS 9 2HD LYS 9 10.097 14.696 -0.658 75 2HD LYS 9 1HD LYS 9 8.997 15.164 -1.951 76 1HE LYS 9 2HE LYS 9 9.009 17.558 -0.917 77 2HE LYS 9 1HE LYS 9 10.334 17.024 0.102 78 1HZ LYS 9 1HZ LYS 9 10.948 16.316 -2.539 79 2HZ LYS 9 2HZ LYS 9 11.736 17.479 -1.581 80 3HZ LYS 9 3HZ LYS 9 10.431 17.931 -2.558 81 H SER 10 H SER 10 3.999 13.066 1.782 82 HA SER 10 HA SER 10 2.907 15.692 1.497 83 1HB SER 10 2HB SER 10 1.286 15.117 -0.450 84 2HB SER 10 1HB SER 10 2.980 15.280 -0.930 85 HG SER 10 HG SER 10 3.035 13.223 -1.296 86 H ARG 11 H ARG 11 0.955 13.087 0.468 87 HA ARG 11 HA ARG 11 -0.277 12.528 3.040 88 1HB ARG 11 2HB ARG 11 -2.453 12.918 1.894 89 2HB ARG 11 1HB ARG 11 -1.574 14.396 2.230 90 1HG ARG 11 2HG ARG 11 -0.690 13.761 -0.361 91 2HG ARG 11 1HG ARG 11 -2.208 12.907 -0.347 92 1HD ARG 11 2HD ARG 11 -2.101 15.374 -1.255 93 2HD ARG 11 1HD ARG 11 -3.473 14.862 -0.290 94 HE ARG 11 HE ARG 11 -1.174 16.186 1.097 95 1HH1 ARG 11 1HH2 ARG 11 -2.697 18.081 -0.426 96 2HH1 ARG 11 2HH2 ARG 11 -3.943 18.627 0.622 97 1HH2 ARG 11 2HH1 ARG 11 -3.479 15.779 2.713 98 2HH2 ARG 11 1HH1 ARG 11 -4.437 17.201 2.553 99 H CYS 12 H CYS 12 1.408 10.869 1.346 100 HA CYS 12 HA CYS 12 -0.592 9.071 0.101 101 1HB CYS 12 2HB CYS 12 1.038 8.208 -1.217 102 2HB CYS 12 1HB CYS 12 1.737 9.753 -1.008 103 H THR 13 H THR 13 -1.081 7.039 1.021 104 HA THR 13 HA THR 13 0.665 5.959 3.047 105 HB THR 13 HB THR 13 -0.593 6.486 4.856 106 HG1 THR 13 1HG THR 13 -3.124 6.490 4.284 107 1HG2 THR 13 1HG2 THR 13 -2.233 8.334 4.716 108 2HG2 THR 13 2HG2 THR 13 -2.166 8.263 2.951 109 3HG2 THR 13 3HG2 THR 13 -0.741 8.677 3.863 110 H ALA 14 H ALA 14 0.066 3.806 3.623 111 HA ALA 14 HA ALA 14 -1.033 2.419 1.340 112 1HB ALA 14 1HB ALA 14 0.378 0.854 2.355 113 2HB ALA 14 2HB ALA 14 -0.902 0.563 3.510 114 3HB ALA 14 3HB ALA 14 0.364 1.706 3.890 115 H PHE 15 H PHE 15 -2.376 4.082 3.850 116 HA PHE 15 HA PHE 15 -4.761 2.484 4.279 117 1HB PHE 15 2HB PHE 15 -4.445 5.245 5.338 118 2HB PHE 15 1HB PHE 15 -5.023 3.789 6.113 119 HD1 PHE 15 1HD PHE 15 -2.879 1.870 5.890 120 HD2 PHE 15 2HD PHE 15 -2.629 6.064 6.596 121 HE1 PHE 15 1HE PHE 15 -0.706 1.567 6.915 122 HE2 PHE 15 2HE PHE 15 -0.462 5.783 7.616 123 HZ PHE 15 HZ PHE 15 0.544 3.522 7.817 124 H GLN 16 H GLN 16 -3.552 4.446 1.983 125 HA GLN 16 HA GLN 16 -6.198 5.117 0.936 126 1HB GLN 16 2HB GLN 16 -4.527 7.477 0.536 127 2HB GLN 16 1HB GLN 16 -6.152 7.328 1.188 128 1HG GLN 16 2HG GLN 16 -5.129 6.574 3.365 129 2HG GLN 16 1HG GLN 16 -3.582 6.954 2.598 130 1HE2 GLN 16 1HE2 GLN 16 -5.501 9.196 1.375 131 2HE2 GLN 16 2HE2 GLN 16 -5.409 10.423 2.556 132 H CYS 17 H CYS 17 -2.837 5.865 0.266 133 HA CYS 17 HA CYS 17 -2.556 6.282 -2.389 134 1HB CYS 17 2HB CYS 17 -0.563 5.390 -0.571 135 2HB CYS 17 1HB CYS 17 -0.759 3.999 -1.534 136 H LYS 18 H LYS 18 -2.821 3.210 -0.975 137 HA LYS 18 HA LYS 18 -4.467 2.123 -3.026 138 1HB LYS 18 2HB LYS 18 -2.329 2.275 -4.261 139 2HB LYS 18 1HB LYS 18 -1.538 1.305 -3.058 140 1HG LYS 18 2HG LYS 18 -2.083 -0.195 -4.958 141 2HG LYS 18 1HG LYS 18 -3.033 -0.631 -3.574 142 1HD LYS 18 2HD LYS 18 -4.822 -0.601 -5.074 143 2HD LYS 18 1HD LYS 18 -4.869 1.082 -4.645 144 1HE LYS 18 2HE LYS 18 -4.889 1.054 -6.986 145 2HE LYS 18 1HE LYS 18 -3.264 1.560 -6.530 146 1HZ LYS 18 1HZ LYS 18 -3.339 -1.258 -6.611 147 2HZ LYS 18 2HZ LYS 18 -2.445 -0.213 -7.617 148 3HZ LYS 18 3HZ LYS 18 -4.011 -0.668 -8.057 149 H HIS 19 H HIS 19 -5.460 1.647 -0.956 150 HA HIS 19 HA HIS 19 -4.825 0.218 1.162 151 1HB HIS 19 2HB HIS 19 -7.218 -0.099 -0.679 152 2HB HIS 19 1HB HIS 19 -7.150 -0.832 0.912 153 HD1 HIS 19 1HD HIS 19 -7.207 0.724 2.919 154 HD2 HIS 19 2HD HIS 19 -7.436 2.679 -0.753 155 HE1 HIS 19 1HE HIS 19 -7.888 3.074 3.285 156 H SER 20 H SER 20 -6.277 -1.927 -1.277 157 HA SER 20 HA SER 20 -4.825 -4.157 -0.217 158 1HB SER 20 2HB SER 20 -6.339 -4.483 -2.763 159 2HB SER 20 1HB SER 20 -6.489 -5.359 -1.232 160 HG SER 20 HG SER 20 -8.153 -4.045 -0.847 161 H ALA 21 H ALA 21 -2.856 -2.972 -0.807 162 HA ALA 21 HA ALA 21 -1.381 -4.588 -2.690 163 1HB ALA 21 1HB ALA 21 -2.541 -2.687 -4.124 164 2HB ALA 21 2HB ALA 21 -0.820 -3.020 -4.362 165 3HB ALA 21 3HB ALA 21 -1.302 -1.673 -3.363 166 H LYS 22 H LYS 22 -1.583 -2.500 -0.061 167 HA LYS 22 HA LYS 22 1.009 -1.417 -0.094 168 1HB LYS 22 2HB LYS 22 0.936 -1.617 2.463 169 2HB LYS 22 1HB LYS 22 -0.546 -0.964 1.792 170 1HG LYS 22 2HG LYS 22 -1.645 -3.204 2.025 171 2HG LYS 22 1HG LYS 22 -0.159 -3.819 2.783 172 1HD LYS 22 2HD LYS 22 -0.272 -2.164 4.541 173 2HD LYS 22 1HD LYS 22 -1.712 -1.446 3.840 174 1HE LYS 22 2HE LYS 22 -3.136 -3.029 4.693 175 2HE LYS 22 1HE LYS 22 -2.025 -4.350 4.405 176 1HZ LYS 22 1HZ LYS 22 -0.905 -2.766 6.443 177 2HZ LYS 22 2HZ LYS 22 -1.539 -4.327 6.587 178 3HZ LYS 22 3HZ LYS 22 -2.531 -2.986 6.828 179 H TYR 23 H TYR 23 0.098 -4.556 1.072 180 HA TYR 23 HA TYR 23 2.666 -5.649 1.589 181 1HB TYR 23 2HB TYR 23 1.361 -7.877 1.315 182 2HB TYR 23 1HB TYR 23 0.756 -6.764 2.523 183 HD1 TYR 23 1HD TYR 23 -1.320 -5.471 2.105 184 HD2 TYR 23 2HD TYR 23 0.090 -8.260 -0.791 185 HE1 TYR 23 1HE TYR 23 -3.473 -5.381 0.987 186 HE2 TYR 23 2HE TYR 23 -2.089 -8.172 -1.898 187 HH TYR 23 HH TYR 23 -4.338 -7.560 -1.520 188 H ARG 24 H ARG 24 1.492 -4.761 -1.335 189 HA ARG 24 HA ARG 24 3.048 -6.726 -2.849 190 1HB ARG 24 2HB ARG 24 0.655 -5.028 -3.340 191 2HB ARG 24 1HB ARG 24 1.695 -5.308 -4.711 192 1HG ARG 24 2HG ARG 24 1.324 -7.694 -4.590 193 2HG ARG 24 1HG ARG 24 0.853 -7.625 -2.910 194 1HD ARG 24 2HD ARG 24 -1.007 -7.962 -4.738 195 2HD ARG 24 1HD ARG 24 -1.303 -6.886 -3.375 196 HE ARG 24 HE ARG 24 -1.063 -4.974 -4.808 197 1HH1 ARG 24 1HH2 ARG 24 1.099 -5.804 -6.432 198 2HH1 ARG 24 2HH2 ARG 24 0.442 -6.123 -7.987 199 1HH2 ARG 24 2HH1 ARG 24 -2.823 -6.370 -6.497 200 2HH2 ARG 24 1HH1 ARG 24 -2.038 -6.493 -8.025 201 H LEU 25 H LEU 25 2.645 -3.183 -2.456 202 HA LEU 25 HA LEU 25 5.040 -2.908 -4.158 203 1HB LEU 25 2HB LEU 25 4.247 -0.421 -2.818 204 2HB LEU 25 1HB LEU 25 4.395 -0.862 -4.477 205 HG LEU 25 HG LEU 25 2.238 -0.141 -4.428 206 1HD1 LEU 25 1HD1 LEU 25 2.554 -2.608 -5.315 207 2HD1 LEU 25 2HD1 LEU 25 0.986 -1.793 -5.267 208 3HD1 LEU 25 3HD1 LEU 25 1.416 -2.950 -4.036 209 1HD2 LEU 25 1HD2 LEU 25 2.134 -1.566 -1.810 210 2HD2 LEU 25 2HD2 LEU 25 0.693 -0.922 -2.587 211 3HD2 LEU 25 3HD2 LEU 25 2.013 0.149 -2.126 212 H SER 26 H SER 26 3.819 -1.805 -1.094 213 HA SER 26 HA SER 26 5.546 -3.054 0.691 214 1HB SER 26 2HB SER 26 6.732 -0.546 -0.522 215 2HB SER 26 1HB SER 26 6.819 -0.642 1.241 216 HG SER 26 HG SER 26 8.304 -2.115 0.968 217 H PHE 27 H PHE 27 4.400 0.145 0.047 218 HA PHE 27 HA PHE 27 2.279 0.051 2.017 219 1HB PHE 27 2HB PHE 27 4.668 1.906 2.357 220 2HB PHE 27 1HB PHE 27 3.127 2.133 3.142 221 HD1 PHE 27 1HD PHE 27 2.271 0.164 4.631 222 HD2 PHE 27 2HD PHE 27 6.278 0.450 3.230 223 HE1 PHE 27 1HE PHE 27 2.990 -1.449 6.324 224 HE2 PHE 27 2HE PHE 27 7.000 -1.148 4.914 225 HZ PHE 27 HZ PHE 27 5.357 -2.116 6.481 226 H CYS 28 H CYS 28 4.242 2.491 0.477 227 HA CYS 28 HA CYS 28 1.865 3.865 -0.659 228 1HB CYS 28 2HB CYS 28 4.474 4.675 0.480 229 2HB CYS 28 1HB CYS 28 4.189 5.531 -0.935 230 H ARG 29 H ARG 29 2.017 4.506 -2.788 231 HA ARG 29 HA ARG 29 3.973 3.951 -4.767 232 1HB ARG 29 2HB ARG 29 3.100 1.609 -3.976 233 2HB ARG 29 1HB ARG 29 1.742 1.909 -5.010 234 1HG ARG 29 2HG ARG 29 4.585 2.376 -5.930 235 2HG ARG 29 1HG ARG 29 4.007 0.740 -5.896 236 1HD ARG 29 2HD ARG 29 2.721 3.024 -7.464 237 2HD ARG 29 1HD ARG 29 3.851 1.869 -8.117 238 HE ARG 29 HE ARG 29 1.247 1.027 -6.900 239 1HH1 ARG 29 1HH2 ARG 29 1.417 1.551 -9.795 240 2HH1 ARG 29 2HH2 ARG 29 1.692 0.015 -10.517 241 1HH2 ARG 29 2HH1 ARG 29 2.802 -1.228 -7.318 242 2HH2 ARG 29 1HH1 ARG 29 2.578 -1.719 -8.957 243 H LYS 30 H LYS 30 0.642 3.126 -5.480 244 HA LYS 30 HA LYS 30 0.120 4.439 -7.707 245 1HB LYS 30 2HB LYS 30 -1.360 3.115 -5.929 246 2HB LYS 30 1HB LYS 30 -1.896 4.707 -5.515 247 1HG LYS 30 2HG LYS 30 -2.360 3.069 -8.012 248 2HG LYS 30 1HG LYS 30 -3.554 3.947 -7.100 249 1HD LYS 30 2HD LYS 30 -1.389 5.258 -8.814 250 2HD LYS 30 1HD LYS 30 -2.941 4.774 -9.417 251 1HE LYS 30 2HE LYS 30 -2.309 7.297 -8.264 252 2HE LYS 30 1HE LYS 30 -3.888 6.726 -8.744 253 1HZ LYS 30 1HZ LYS 30 -3.324 5.622 -6.199 254 2HZ LYS 30 2HZ LYS 30 -4.483 6.793 -6.604 255 3HZ LYS 30 3HZ LYS 30 -2.912 7.219 -6.134 256 H THR 31 H THR 31 -0.266 6.060 -4.703 257 HA THR 31 HA THR 31 -0.621 8.785 -5.857 258 HB THR 31 HB THR 31 -1.019 7.617 -3.137 259 HG1 THR 31 1HG THR 31 -3.299 7.867 -3.902 260 1HG2 THR 31 1HG2 THR 31 -2.242 10.155 -4.406 261 2HG2 THR 31 2HG2 THR 31 -0.978 10.155 -3.190 262 3HG2 THR 31 3HG2 THR 31 -2.574 9.575 -2.773 263 H CYS 32 H CYS 32 1.539 6.845 -4.687 264 HA CYS 32 HA CYS 32 3.279 8.798 -3.306 265 1HB CYS 32 2HB CYS 32 3.660 5.866 -3.552 266 2HB CYS 32 1HB CYS 32 4.186 6.985 -2.330 267 H GLY 33 H GLY 33 5.578 8.594 -3.598 268 1HA GLY 33 2HA GLY 33 6.287 8.401 -6.520 269 2HA GLY 33 1HA GLY 33 6.974 9.608 -5.431 270 H THR 34 H THR 34 6.290 6.363 -4.668 271 HA THR 34 HA THR 34 9.220 5.855 -4.248 272 HB THR 34 HB THR 34 7.784 5.825 -2.200 273 HG1 THR 34 1HG THR 34 9.462 3.869 -3.103 274 1HG2 THR 34 1HG2 THR 34 6.294 4.039 -1.719 275 2HG2 THR 34 2HG2 THR 34 6.668 3.193 -3.191 276 3HG2 THR 34 3HG2 THR 34 5.730 4.685 -3.242 277 1HN ABA 35 HN ABA 35 6.396 3.951 -5.144 278 HA ABA 35 HA ABA 35 8.201 2.239 -6.821 279 1HB ABA 35 1HB ABA 35 6.260 0.458 -6.233 280 2HB ABA 35 2HB ABA 35 6.039 1.486 -4.822 281 1HG ABA 35 1HG ABA 35 7.561 -0.247 -4.167 282 2HG ABA 35 2HG ABA 35 8.495 1.235 -4.315 283 3HG ABA 35 3HG ABA 35 8.572 0.015 -5.578 Start of MODEL 13 1 1H ARG 1 1H ARG 1 -0.387 17.382 8.525 2 2H ARG 1 2H ARG 1 0.496 16.271 7.592 3 3H ARG 1 3H ARG 1 -0.417 15.738 8.941 4 HA ARG 1 HA ARG 1 -2.179 15.378 7.552 5 1HB ARG 1 2HB ARG 1 -1.800 18.276 6.608 6 2HB ARG 1 1HB ARG 1 -3.273 17.342 6.535 7 1HG ARG 1 2HG ARG 1 -3.069 17.271 9.211 8 2HG ARG 1 1HG ARG 1 -1.965 18.620 8.987 9 1HD ARG 1 2HD ARG 1 -3.986 19.740 9.202 10 2HD ARG 1 1HD ARG 1 -3.873 19.615 7.451 11 HE ARG 1 HE ARG 1 -5.281 17.424 7.794 12 1HH1 ARG 1 2HH1 ARG 1 -6.728 19.972 7.650 13 2HH1 ARG 1 1HH1 ARG 1 -7.783 19.957 9.007 14 1HH2 ARG 1 2HH2 ARG 1 -5.902 17.373 10.557 15 2HH2 ARG 1 1HH2 ARG 1 -7.278 18.376 10.752 16 H SER 2 H SER 2 0.113 14.475 6.956 17 HA SER 2 HA SER 2 0.306 14.648 4.071 18 1HB SER 2 2HB SER 2 2.987 14.409 5.194 19 2HB SER 2 1HB SER 2 2.337 15.817 4.351 20 HG SER 2 HG SER 2 2.906 15.579 6.914 21 1HN ABA 3 HN ABA 3 2.408 12.710 3.958 22 HA ABA 3 HA ABA 3 0.931 10.290 4.509 23 1HB ABA 3 1HB ABA 3 2.692 10.582 2.607 24 2HB ABA 3 2HB ABA 3 2.852 9.131 3.563 25 1HG ABA 3 1HG ABA 3 4.447 11.450 4.544 26 2HG ABA 3 2HG ABA 3 4.965 10.656 3.061 27 3HG ABA 3 3HG ABA 3 4.829 9.749 4.538 28 H ILE 4 H ILE 4 2.507 8.478 5.784 29 HA ILE 4 HA ILE 4 3.061 9.647 8.415 30 HB ILE 4 HB ILE 4 2.963 7.192 8.999 31 1HG1 ILE 4 2HG1 ILE 4 3.435 6.131 6.698 32 2HG1 ILE 4 1HG1 ILE 4 2.099 5.457 7.576 33 1HG2 ILE 4 1HG2 ILE 4 1.085 8.685 9.316 34 2HG2 ILE 4 2HG2 ILE 4 0.555 7.037 9.000 35 3HG2 ILE 4 3HG2 ILE 4 0.458 8.264 7.735 36 1HD1 ILE 4 1HD1 ILE 4 0.880 7.405 5.966 37 2HD1 ILE 4 2HD1 ILE 4 1.009 5.675 5.651 38 3HD1 ILE 4 3HD1 ILE 4 2.185 6.767 4.980 39 H ASP 5 H ASP 5 4.473 6.746 7.962 40 HA ASP 5 HA ASP 5 7.148 7.872 7.733 41 1HB ASP 5 2HB ASP 5 6.132 5.752 9.160 42 2HB ASP 5 1HB ASP 5 6.670 4.892 7.726 43 H THR 6 H THR 6 5.197 7.786 5.254 44 HA THR 6 HA THR 6 6.747 5.967 3.556 45 HB THR 6 HB THR 6 4.882 7.972 2.264 46 HG1 THR 6 1HG THR 6 3.117 7.009 3.016 47 1HG2 THR 6 1HG2 THR 6 6.012 5.282 1.770 48 2HG2 THR 6 2HG2 THR 6 5.018 6.252 0.715 49 3HG2 THR 6 3HG2 THR 6 4.276 5.163 1.876 50 H ILE 7 H ILE 7 7.799 6.706 1.589 51 HA ILE 7 HA ILE 7 9.709 8.755 2.161 52 HB ILE 7 HB ILE 7 9.296 8.233 -0.774 53 1HG1 ILE 7 2HG1 ILE 7 8.622 5.961 0.092 54 2HG1 ILE 7 1HG1 ILE 7 10.146 5.945 -0.730 55 1HG2 ILE 7 1HG2 ILE 7 11.277 9.383 0.082 56 2HG2 ILE 7 2HG2 ILE 7 11.729 7.892 -0.726 57 3HG2 ILE 7 3HG2 ILE 7 11.730 7.978 1.031 58 1HD1 ILE 7 1HD1 ILE 7 11.403 5.625 1.208 59 2HD1 ILE 7 2HD1 ILE 7 9.952 4.730 1.607 60 3HD1 ILE 7 3HD1 ILE 7 10.209 6.331 2.276 61 HA PRO 8 HA PRO 8 7.602 11.656 -0.859 62 1HB PRO 8 2HB PRO 8 4.909 10.937 -1.615 63 2HB PRO 8 1HB PRO 8 6.343 10.889 -2.647 64 1HG PRO 8 2HG PRO 8 4.950 8.611 -1.658 65 2HG PRO 8 1HG PRO 8 6.571 8.618 -2.397 66 1HD PRO 8 2HD PRO 8 5.780 8.482 0.457 67 2HD PRO 8 1HD PRO 8 7.176 7.755 -0.361 68 H LYS 9 H LYS 9 7.576 12.663 0.995 69 HA LYS 9 HA LYS 9 5.611 12.591 3.097 70 1HB LYS 9 2HB LYS 9 8.089 13.317 3.110 71 2HB LYS 9 1HB LYS 9 7.532 14.878 2.596 72 1HG LYS 9 2HG LYS 9 5.845 14.178 4.812 73 2HG LYS 9 1HG LYS 9 7.382 13.465 5.222 74 1HD LYS 9 2HD LYS 9 7.574 15.548 6.213 75 2HD LYS 9 1HD LYS 9 8.439 15.803 4.726 76 1HE LYS 9 2HE LYS 9 5.443 16.396 4.925 77 2HE LYS 9 1HE LYS 9 6.617 17.571 5.479 78 1HZ LYS 9 1HZ LYS 9 5.797 17.002 2.842 79 2HZ LYS 9 2HZ LYS 9 7.441 16.666 2.965 80 3HZ LYS 9 3HZ LYS 9 6.897 18.206 3.377 81 H SER 10 H SER 10 4.044 12.791 1.151 82 HA SER 10 HA SER 10 2.722 15.436 1.127 83 1HB SER 10 2HB SER 10 2.874 13.375 -1.141 84 2HB SER 10 1HB SER 10 2.076 14.955 -1.234 85 HG SER 10 HG SER 10 4.709 14.893 -0.292 86 H ARG 11 H ARG 11 0.929 13.090 -0.552 87 HA ARG 11 HA ARG 11 -0.338 12.139 1.943 88 1HB ARG 11 2HB ARG 11 -1.462 13.786 -0.209 89 2HB ARG 11 1HB ARG 11 -2.408 12.337 0.011 90 1HG ARG 11 2HG ARG 11 -2.889 12.737 2.263 91 2HG ARG 11 1HG ARG 11 -1.592 13.902 2.460 92 1HD ARG 11 2HD ARG 11 -3.920 14.339 0.542 93 2HD ARG 11 1HD ARG 11 -3.937 14.932 2.207 94 HE ARG 11 HE ARG 11 -1.743 15.685 0.294 95 1HH1 ARG 11 2HH1 ARG 11 -1.570 16.617 3.105 96 2HH1 ARG 11 1HH1 ARG 11 -2.281 18.180 3.054 97 1HH2 ARG 11 1HH2 ARG 11 -3.809 17.515 -0.074 98 2HH2 ARG 11 2HH2 ARG 11 -3.669 18.715 1.150 99 H CYS 12 H CYS 12 1.073 10.371 1.461 100 HA CYS 12 HA CYS 12 -0.327 8.405 -0.240 101 1HB CYS 12 2HB CYS 12 1.446 8.108 -1.562 102 2HB CYS 12 1HB CYS 12 2.096 9.566 -0.953 103 H THR 13 H THR 13 -1.091 6.973 1.210 104 HA THR 13 HA THR 13 0.671 5.845 3.254 105 HB THR 13 HB THR 13 -0.772 6.519 5.024 106 HG1 THR 13 1HG THR 13 -3.173 6.677 4.165 107 1HG2 THR 13 1HG2 THR 13 -2.318 8.435 4.566 108 2HG2 THR 13 2HG2 THR 13 -2.043 8.242 2.844 109 3HG2 THR 13 3HG2 THR 13 -0.731 8.745 3.886 110 H ALA 14 H ALA 14 -0.018 3.556 3.685 111 HA ALA 14 HA ALA 14 -1.320 2.528 1.288 112 1HB ALA 14 1HB ALA 14 -0.087 0.679 2.001 113 2HB ALA 14 2HB ALA 14 -1.313 0.419 3.224 114 3HB ALA 14 3HB ALA 14 0.128 1.344 3.612 115 H PHE 15 H PHE 15 -2.512 4.244 3.776 116 HA PHE 15 HA PHE 15 -4.923 2.707 4.317 117 1HB PHE 15 2HB PHE 15 -4.475 5.485 5.334 118 2HB PHE 15 1HB PHE 15 -5.095 4.057 6.136 119 HD1 PHE 15 1HD PHE 15 -3.012 2.058 5.774 120 HD2 PHE 15 2HD PHE 15 -2.652 6.206 6.668 121 HE1 PHE 15 1HE PHE 15 -0.848 1.642 6.745 122 HE2 PHE 15 2HE PHE 15 -0.482 5.820 7.644 123 HZ PHE 15 HZ PHE 15 0.473 3.514 7.721 124 H GLN 16 H GLN 16 -3.655 4.514 1.982 125 HA GLN 16 HA GLN 16 -6.269 5.223 0.892 126 1HB GLN 16 2HB GLN 16 -4.700 7.502 0.370 127 2HB GLN 16 1HB GLN 16 -6.257 7.360 1.172 128 1HG GLN 16 2HG GLN 16 -5.160 6.988 3.329 129 2HG GLN 16 1HG GLN 16 -3.616 6.993 2.474 130 1HE2 GLN 16 1HE2 GLN 16 -5.242 9.193 0.779 131 2HE2 GLN 16 2HE2 GLN 16 -4.854 10.597 1.668 132 H CYS 17 H CYS 17 -2.870 6.014 0.304 133 HA CYS 17 HA CYS 17 -2.637 6.374 -2.311 134 1HB CYS 17 2HB CYS 17 -0.712 5.430 -0.350 135 2HB CYS 17 1HB CYS 17 -0.605 4.331 -1.662 136 H LYS 18 H LYS 18 -2.973 3.322 -0.895 137 HA LYS 18 HA LYS 18 -4.462 2.175 -2.971 138 1HB LYS 18 2HB LYS 18 -2.164 2.461 -4.136 139 2HB LYS 18 1HB LYS 18 -1.513 1.346 -2.986 140 1HG LYS 18 2HG LYS 18 -2.042 0.011 -4.964 141 2HG LYS 18 1HG LYS 18 -3.228 -0.336 -3.730 142 1HD LYS 18 2HD LYS 18 -4.682 -0.076 -5.430 143 2HD LYS 18 1HD LYS 18 -4.690 1.562 -4.830 144 1HE LYS 18 2HE LYS 18 -3.557 2.447 -6.592 145 2HE LYS 18 1HE LYS 18 -2.634 0.987 -6.924 146 1HZ LYS 18 1HZ LYS 18 -5.387 0.446 -7.265 147 2HZ LYS 18 2HZ LYS 18 -4.163 0.380 -8.419 148 3HZ LYS 18 3HZ LYS 18 -5.010 1.826 -8.148 149 H HIS 19 H HIS 19 -5.385 1.771 -0.818 150 HA HIS 19 HA HIS 19 -4.657 0.362 1.299 151 1HB HIS 19 2HB HIS 19 -7.123 -0.114 -0.436 152 2HB HIS 19 1HB HIS 19 -6.966 -0.682 1.206 153 HD1 HIS 19 1HD HIS 19 -7.224 1.011 3.051 154 HD2 HIS 19 2HD HIS 19 -7.333 2.680 -0.764 155 HE1 HIS 19 1HE HIS 19 -7.988 3.362 3.207 156 H SER 20 H SER 20 -6.228 -1.825 -1.006 157 HA SER 20 HA SER 20 -4.704 -4.008 0.083 158 1HB SER 20 2HB SER 20 -6.228 -4.526 -2.402 159 2HB SER 20 1HB SER 20 -6.412 -5.234 -0.791 160 HG SER 20 HG SER 20 -8.123 -3.919 -0.684 161 H ALA 21 H ALA 21 -2.739 -2.922 -0.476 162 HA ALA 21 HA ALA 21 -1.404 -4.196 -2.656 163 1HB ALA 21 1HB ALA 21 -2.548 -2.166 -3.742 164 2HB ALA 21 2HB ALA 21 -0.819 -2.322 -3.995 165 3HB ALA 21 3HB ALA 21 -1.423 -1.172 -2.808 166 H LYS 22 H LYS 22 -1.437 -2.474 0.243 167 HA LYS 22 HA LYS 22 1.178 -1.494 0.444 168 1HB LYS 22 2HB LYS 22 1.082 -1.952 2.821 169 2HB LYS 22 1HB LYS 22 -0.461 -1.358 2.244 170 1HG LYS 22 2HG LYS 22 -1.348 -3.699 2.251 171 2HG LYS 22 1HG LYS 22 0.195 -4.238 2.932 172 1HD LYS 22 2HD LYS 22 -0.037 -2.710 4.824 173 2HD LYS 22 1HD LYS 22 -1.541 -2.076 4.209 174 1HE LYS 22 2HE LYS 22 -1.121 -5.050 4.915 175 2HE LYS 22 1HE LYS 22 -1.831 -3.887 6.019 176 1HZ LYS 22 1HZ LYS 22 -3.089 -5.244 3.876 177 2HZ LYS 22 2HZ LYS 22 -3.128 -3.567 3.579 178 3HZ LYS 22 3HZ LYS 22 -3.776 -4.191 5.017 179 H TYR 23 H TYR 23 0.107 -4.774 0.760 180 HA TYR 23 HA TYR 23 2.694 -5.969 1.234 181 1HB TYR 23 2HB TYR 23 1.398 -8.114 0.842 182 2HB TYR 23 1HB TYR 23 0.659 -7.059 2.031 183 HD1 TYR 23 1HD TYR 23 0.381 -8.441 -1.354 184 HD2 TYR 23 2HD TYR 23 -1.417 -5.792 1.457 185 HE1 TYR 23 1HE TYR 23 -1.648 -8.386 -2.703 186 HE2 TYR 23 2HE TYR 23 -3.440 -5.727 0.094 187 HH TYR 23 HH TYR 23 -4.258 -7.823 -2.082 188 H ARG 24 H ARG 24 1.633 -4.579 -1.428 189 HA ARG 24 HA ARG 24 3.046 -6.299 -3.341 190 1HB ARG 24 2HB ARG 24 0.625 -4.766 -3.533 191 2HB ARG 24 1HB ARG 24 1.770 -4.059 -4.642 192 1HG ARG 24 2HG ARG 24 1.610 -5.764 -6.113 193 2HG ARG 24 1HG ARG 24 1.891 -6.965 -4.875 194 1HD ARG 24 2HD ARG 24 -0.374 -7.228 -5.779 195 2HD ARG 24 1HD ARG 24 -0.293 -6.762 -4.064 196 HE ARG 24 HE ARG 24 -0.514 -4.530 -5.985 197 1HH1 ARG 24 1HH2 ARG 24 -1.966 -6.564 -3.638 198 2HH1 ARG 24 2HH2 ARG 24 -3.396 -5.675 -3.459 199 1HH2 ARG 24 2HH1 ARG 24 -2.548 -3.411 -6.041 200 2HH2 ARG 24 1HH1 ARG 24 -3.697 -3.829 -4.806 201 H LEU 25 H LEU 25 2.600 -2.841 -2.590 202 HA LEU 25 HA LEU 25 5.087 -2.253 -4.014 203 1HB LEU 25 2HB LEU 25 4.462 -0.001 -2.342 204 2HB LEU 25 1HB LEU 25 4.311 -0.214 -4.033 205 HG LEU 25 HG LEU 25 2.161 0.613 -3.026 206 1HD1 LEU 25 1HD1 LEU 25 0.732 -0.528 -4.374 207 2HD1 LEU 25 2HD1 LEU 25 1.305 -2.105 -3.897 208 3HD1 LEU 25 3HD1 LEU 25 2.216 -1.150 -5.055 209 1HD2 LEU 25 1HD2 LEU 25 2.282 0.021 -1.027 210 2HD2 LEU 25 2HD2 LEU 25 2.265 -1.697 -1.341 211 3HD2 LEU 25 3HD2 LEU 25 0.841 -0.703 -1.696 212 H SER 26 H SER 26 3.966 -1.546 -0.859 213 HA SER 26 HA SER 26 5.628 -3.062 0.817 214 1HB SER 26 2HB SER 26 6.844 -0.409 -0.135 215 2HB SER 26 1HB SER 26 7.063 -0.850 1.570 216 HG SER 26 HG SER 26 7.685 -2.428 -0.715 217 H PHE 27 H PHE 27 4.517 0.098 0.216 218 HA PHE 27 HA PHE 27 2.352 0.056 2.152 219 1HB PHE 27 2HB PHE 27 4.658 2.026 2.384 220 2HB PHE 27 1HB PHE 27 3.084 2.233 3.119 221 HD1 PHE 27 1HD PHE 27 6.311 1.123 3.767 222 HD2 PHE 27 2HD PHE 27 2.257 -0.034 4.435 223 HE1 PHE 27 1HE PHE 27 7.008 -0.273 5.640 224 HE2 PHE 27 2HE PHE 27 2.953 -1.423 6.300 225 HZ PHE 27 HZ PHE 27 5.351 -1.551 6.932 226 H CYS 28 H CYS 28 4.305 2.150 0.059 227 HA CYS 28 HA CYS 28 1.815 3.329 -1.086 228 1HB CYS 28 2HB CYS 28 4.337 4.426 -0.173 229 2HB CYS 28 1HB CYS 28 3.797 5.160 -1.588 230 H ARG 29 H ARG 29 1.671 3.711 -3.157 231 HA ARG 29 HA ARG 29 3.747 3.457 -5.085 232 1HB ARG 29 2HB ARG 29 3.104 1.215 -4.443 233 2HB ARG 29 1HB ARG 29 1.593 1.255 -5.320 234 1HG ARG 29 2HG ARG 29 4.222 1.800 -6.699 235 2HG ARG 29 1HG ARG 29 4.163 0.217 -6.005 236 1HD ARG 29 2HD ARG 29 3.394 0.125 -8.277 237 2HD ARG 29 1HD ARG 29 2.002 -0.188 -7.222 238 HE ARG 29 HE ARG 29 1.437 2.228 -7.423 239 1HH1 ARG 29 2HH1 ARG 29 1.079 1.187 -10.075 240 2HH1 ARG 29 1HH1 ARG 29 2.046 2.189 -11.088 241 1HH2 ARG 29 1HH2 ARG 29 3.881 3.373 -8.213 242 2HH2 ARG 29 2HH2 ARG 29 3.777 3.599 -9.898 243 H LYS 30 H LYS 30 0.267 3.904 -4.746 244 HA LYS 30 HA LYS 30 0.291 4.915 -7.555 245 1HB LYS 30 2HB LYS 30 -1.529 3.412 -7.108 246 2HB LYS 30 1HB LYS 30 -2.020 4.334 -5.706 247 1HG LYS 30 2HG LYS 30 -3.532 4.754 -7.675 248 2HG LYS 30 1HG LYS 30 -2.785 6.209 -7.070 249 1HD LYS 30 2HD LYS 30 -0.893 5.507 -8.904 250 2HD LYS 30 1HD LYS 30 -2.232 4.687 -9.627 251 1HE LYS 30 2HE LYS 30 -2.381 7.659 -8.762 252 2HE LYS 30 1HE LYS 30 -1.548 7.242 -10.240 253 1HZ LYS 30 1HZ LYS 30 -4.312 7.569 -9.857 254 2HZ LYS 30 2HZ LYS 30 -4.042 5.952 -10.276 255 3HZ LYS 30 3HZ LYS 30 -3.489 7.196 -11.290 256 H THR 31 H THR 31 -0.654 6.384 -4.451 257 HA THR 31 HA THR 31 -0.902 9.089 -5.748 258 HB THR 31 HB THR 31 -1.625 7.832 -3.205 259 HG1 THR 31 1HG THR 31 -3.814 8.565 -4.565 260 1HG2 THR 31 1HG2 THR 31 -2.538 10.595 -4.300 261 2HG2 THR 31 2HG2 THR 31 -1.523 10.351 -2.887 262 3HG2 THR 31 3HG2 THR 31 -3.201 9.876 -2.833 263 H CYS 32 H CYS 32 1.110 7.306 -4.703 264 HA CYS 32 HA CYS 32 2.868 8.916 -3.033 265 1HB CYS 32 2HB CYS 32 3.747 6.261 -3.730 266 2HB CYS 32 1HB CYS 32 3.258 6.893 -2.172 267 H GLY 33 H GLY 33 4.973 9.236 -3.511 268 1HA GLY 33 2HA GLY 33 5.742 9.209 -6.411 269 2HA GLY 33 1HA GLY 33 6.215 10.486 -5.268 270 H THR 34 H THR 34 5.993 7.050 -4.741 271 HA THR 34 HA THR 34 8.950 6.897 -4.306 272 HB THR 34 HB THR 34 8.018 6.828 -2.110 273 HG1 THR 34 1HG THR 34 9.147 4.658 -3.107 274 1HG2 THR 34 1HG2 THR 34 6.181 5.582 -1.335 275 2HG2 THR 34 2HG2 THR 34 6.174 4.503 -2.704 276 3HG2 THR 34 3HG2 THR 34 5.597 6.159 -2.883 277 1HN ABA 35 HN ABA 35 6.198 4.695 -4.606 278 HA ABA 35 HA ABA 35 7.857 3.068 -6.498 279 1HB ABA 35 1HB ABA 35 6.590 1.123 -5.755 280 2HB ABA 35 2HB ABA 35 5.512 2.117 -4.798 281 1HG ABA 35 1HG ABA 35 8.499 1.760 -4.260 282 2HG ABA 35 2HG ABA 35 7.196 1.043 -3.326 283 3HG ABA 35 3HG ABA 35 7.435 2.782 -3.304 Start of MODEL 14 1 1H ARG 1 1H ARG 1 -1.664 13.990 9.815 2 2H ARG 1 2H ARG 1 -2.231 15.579 9.651 3 3H ARG 1 3H ARG 1 -1.190 14.931 8.477 4 HA ARG 1 HA ARG 1 -3.340 13.168 8.543 5 1HB ARG 1 2HB ARG 1 -4.219 16.089 8.150 6 2HB ARG 1 1HB ARG 1 -5.237 14.684 8.027 7 1HG ARG 1 2HG ARG 1 -4.123 14.594 10.692 8 2HG ARG 1 1HG ARG 1 -4.531 16.271 10.395 9 1HD ARG 1 2HD ARG 1 -6.509 15.349 11.313 10 2HD ARG 1 1HD ARG 1 -6.833 15.433 9.599 11 HE ARG 1 HE ARG 1 -6.914 13.083 9.512 12 1HH1 ARG 1 2HH1 ARG 1 -6.884 13.876 12.613 13 2HH1 ARG 1 1HH1 ARG 1 -6.090 12.506 13.276 14 1HH2 ARG 1 2HH2 ARG 1 -5.181 11.364 10.045 15 2HH2 ARG 1 1HH2 ARG 1 -5.085 10.986 11.716 16 H SER 2 H SER 2 -1.198 13.068 7.426 17 HA SER 2 HA SER 2 -1.603 13.941 4.658 18 1HB SER 2 2HB SER 2 1.211 14.343 5.256 19 2HB SER 2 1HB SER 2 0.005 15.607 5.131 20 HG SER 2 HG SER 2 1.274 14.798 7.295 21 1HN ABA 3 HN ABA 3 1.126 12.872 4.344 22 HA ABA 3 HA ABA 3 0.478 10.123 3.775 23 1HB ABA 3 1HB ABA 3 2.168 11.473 2.431 24 2HB ABA 3 2HB ABA 3 2.856 9.999 3.023 25 1HG ABA 3 1HG ABA 3 3.375 11.839 5.127 26 2HG ABA 3 2HG ABA 3 3.608 12.784 3.681 27 3HG ABA 3 3HG ABA 3 4.507 11.290 3.927 28 H ILE 4 H ILE 4 2.996 8.958 4.640 29 HA ILE 4 HA ILE 4 2.690 8.961 7.593 30 HB ILE 4 HB ILE 4 1.890 6.851 7.098 31 1HG1 ILE 4 2HG1 ILE 4 4.320 6.295 7.867 32 2HG1 ILE 4 1HG1 ILE 4 3.223 5.055 7.363 33 1HG2 ILE 4 1HG2 ILE 4 1.996 5.601 4.993 34 2HG2 ILE 4 2HG2 ILE 4 3.010 6.848 4.298 35 3HG2 ILE 4 3HG2 ILE 4 1.382 7.234 4.820 36 1HD1 ILE 4 1HD1 ILE 4 4.308 4.561 5.392 37 2HD1 ILE 4 2HD1 ILE 4 5.687 5.108 6.316 38 3HD1 ILE 4 3HD1 ILE 4 4.934 6.174 5.141 39 H ASP 5 H ASP 5 5.294 7.220 6.741 40 HA ASP 5 HA ASP 5 7.045 9.518 6.147 41 1HB ASP 5 2HB ASP 5 6.919 8.019 8.643 42 2HB ASP 5 1HB ASP 5 8.465 7.680 7.887 43 H THR 6 H THR 6 6.496 8.471 4.103 44 HA THR 6 HA THR 6 8.166 6.074 3.509 45 HB THR 6 HB THR 6 5.737 5.952 2.842 46 HG1 THR 6 1HG THR 6 6.596 4.972 1.211 47 1HG2 THR 6 1HG2 THR 6 5.243 7.569 0.762 48 2HG2 THR 6 2HG2 THR 6 6.358 8.662 1.559 49 3HG2 THR 6 3HG2 THR 6 4.902 8.127 2.378 50 H ILE 7 H ILE 7 8.112 7.095 0.672 51 HA ILE 7 HA ILE 7 10.521 8.818 0.891 52 HB ILE 7 HB ILE 7 9.817 8.109 -1.890 53 1HG1 ILE 7 2HG1 ILE 7 8.659 6.082 -0.868 54 2HG1 ILE 7 1HG1 ILE 7 10.017 5.687 -1.883 55 1HG2 ILE 7 1HG2 ILE 7 12.023 8.754 -1.236 56 2HG2 ILE 7 2HG2 ILE 7 12.085 7.126 -1.887 57 3HG2 ILE 7 3HG2 ILE 7 12.176 7.388 -0.152 58 1HD1 ILE 7 1HD1 ILE 7 10.022 4.366 0.242 59 2HD1 ILE 7 2HD1 ILE 7 10.167 5.836 1.178 60 3HD1 ILE 7 3HD1 ILE 7 11.466 5.346 0.106 61 HA PRO 8 HA PRO 8 7.532 11.594 -1.560 62 1HB PRO 8 2HB PRO 8 4.871 10.763 -1.834 63 2HB PRO 8 1HB PRO 8 6.066 10.733 -3.129 64 1HG PRO 8 2HG PRO 8 5.052 8.542 -1.383 65 2HG PRO 8 1HG PRO 8 5.685 8.467 -3.029 66 1HD PRO 8 2HD PRO 8 7.048 7.646 -0.732 67 2HD PRO 8 1HD PRO 8 7.836 8.035 -2.264 68 H LYS 9 H LYS 9 7.932 12.280 0.569 69 HA LYS 9 HA LYS 9 6.063 11.773 2.719 70 1HB LYS 9 2HB LYS 9 8.488 12.415 3.073 71 2HB LYS 9 1HB LYS 9 8.108 14.029 2.491 72 1HG LYS 9 2HG LYS 9 7.170 14.661 4.429 73 2HG LYS 9 1HG LYS 9 6.183 13.221 4.532 74 1HD LYS 9 2HD LYS 9 8.228 11.945 5.414 75 2HD LYS 9 1HD LYS 9 9.075 13.482 5.498 76 1HE LYS 9 2HE LYS 9 7.437 14.376 7.079 77 2HE LYS 9 1HE LYS 9 6.402 12.970 6.870 78 1HZ LYS 9 1HZ LYS 9 8.491 13.244 8.746 79 2HZ LYS 9 2HZ LYS 9 8.914 12.013 7.667 80 3HZ LYS 9 3HZ LYS 9 7.487 11.922 8.455 81 H SER 10 H SER 10 4.189 12.287 1.236 82 HA SER 10 HA SER 10 3.390 15.161 1.505 83 1HB SER 10 2HB SER 10 2.269 14.917 -0.742 84 2HB SER 10 1HB SER 10 4.013 14.609 -0.830 85 HG SER 10 HG SER 10 3.560 12.623 -1.337 86 H ARG 11 H ARG 11 1.213 12.999 0.008 87 HA ARG 11 HA ARG 11 -0.462 12.603 2.393 88 1HB ARG 11 2HB ARG 11 -2.362 13.158 0.781 89 2HB ARG 11 1HB ARG 11 -1.478 14.528 1.418 90 1HG ARG 11 2HG ARG 11 -0.091 14.205 -0.910 91 2HG ARG 11 1HG ARG 11 -1.519 13.305 -1.368 92 1HD ARG 11 2HD ARG 11 -1.882 15.590 -2.087 93 2HD ARG 11 1HD ARG 11 -2.928 15.338 -0.700 94 HE ARG 11 HE ARG 11 -1.016 16.416 0.670 95 1HH1 ARG 11 2HH1 ARG 11 0.845 16.711 -1.481 96 2HH1 ARG 11 1HH1 ARG 11 0.675 18.339 -2.011 97 1HH2 ARG 11 1HH2 ARG 11 -2.523 18.522 -0.436 98 2HH2 ARG 11 2HH2 ARG 11 -1.437 19.476 -1.368 99 H CYS 12 H CYS 12 1.263 10.759 1.102 100 HA CYS 12 HA CYS 12 -0.725 8.959 -0.123 101 1HB CYS 12 2HB CYS 12 0.911 8.179 -1.503 102 2HB CYS 12 1HB CYS 12 1.509 9.771 -1.321 103 H THR 13 H THR 13 -1.145 7.107 0.949 104 HA THR 13 HA THR 13 0.622 6.079 2.999 105 HB THR 13 HB THR 13 -0.740 6.631 4.783 106 HG1 THR 13 1HG THR 13 -3.202 6.541 4.148 107 1HG2 THR 13 1HG2 THR 13 -1.023 8.885 3.946 108 2HG2 THR 13 2HG2 THR 13 -2.654 8.407 4.309 109 3HG2 THR 13 3HG2 THR 13 -2.074 8.369 2.662 110 H ALA 14 H ALA 14 0.024 3.895 3.584 111 HA ALA 14 HA ALA 14 -1.115 2.552 1.261 112 1HB ALA 14 1HB ALA 14 -0.762 0.698 3.475 113 2HB ALA 14 2HB ALA 14 0.583 1.826 3.534 114 3HB ALA 14 3HB ALA 14 0.266 0.904 2.070 115 H PHE 15 H PHE 15 -2.305 4.184 3.805 116 HA PHE 15 HA PHE 15 -4.589 2.537 4.469 117 1HB PHE 15 2HB PHE 15 -4.359 5.365 5.338 118 2HB PHE 15 1HB PHE 15 -4.823 3.931 6.224 119 HD1 PHE 15 1HD PHE 15 -2.580 2.123 5.937 120 HD2 PHE 15 2HD PHE 15 -2.567 6.335 6.546 121 HE1 PHE 15 1HE PHE 15 -0.362 1.964 6.880 122 HE2 PHE 15 2HE PHE 15 -0.349 6.201 7.492 123 HZ PHE 15 HZ PHE 15 0.806 4.015 7.691 124 H GLN 16 H GLN 16 -3.600 4.382 1.981 125 HA GLN 16 HA GLN 16 -6.320 4.885 1.019 126 1HB GLN 16 2HB GLN 16 -5.059 7.267 0.328 127 2HB GLN 16 1HB GLN 16 -6.438 6.969 1.370 128 1HG GLN 16 2HG GLN 16 -5.002 6.734 3.285 129 2HG GLN 16 1HG GLN 16 -3.578 6.877 2.211 130 1HE2 GLN 16 1HE2 GLN 16 -6.498 8.484 3.277 131 2HE2 GLN 16 2HE2 GLN 16 -5.988 10.070 2.903 132 H CYS 17 H CYS 17 -2.986 5.771 0.189 133 HA CYS 17 HA CYS 17 -2.911 6.200 -2.451 134 1HB CYS 17 2HB CYS 17 -0.816 5.473 -0.781 135 2HB CYS 17 1HB CYS 17 -0.997 4.002 -1.614 136 H LYS 18 H LYS 18 -2.892 3.109 -1.083 137 HA LYS 18 HA LYS 18 -4.587 1.933 -3.052 138 1HB LYS 18 2HB LYS 18 -2.379 2.262 -4.338 139 2HB LYS 18 1HB LYS 18 -1.600 1.284 -3.138 140 1HG LYS 18 2HG LYS 18 -2.087 -0.109 -5.125 141 2HG LYS 18 1HG LYS 18 -2.959 -0.643 -3.726 142 1HD LYS 18 2HD LYS 18 -4.494 -0.652 -5.633 143 2HD LYS 18 1HD LYS 18 -5.055 0.471 -4.442 144 1HE LYS 18 2HE LYS 18 -3.296 1.416 -6.759 145 2HE LYS 18 1HE LYS 18 -5.011 1.144 -7.003 146 1HZ LYS 18 1HZ LYS 18 -5.434 3.133 -6.137 147 2HZ LYS 18 2HZ LYS 18 -3.788 3.436 -5.833 148 3HZ LYS 18 3HZ LYS 18 -4.691 2.772 -4.671 149 H HIS 19 H HIS 19 -5.485 1.495 -0.871 150 HA HIS 19 HA HIS 19 -4.643 0.115 1.200 151 1HB HIS 19 2HB HIS 19 -7.153 -0.402 -0.456 152 2HB HIS 19 1HB HIS 19 -6.902 -1.039 1.155 153 HD1 HIS 19 1HD HIS 19 -6.897 0.642 3.087 154 HD2 HIS 19 2HD HIS 19 -7.537 2.386 -0.646 155 HE1 HIS 19 1HE HIS 19 -7.682 2.985 3.376 156 H SER 20 H SER 20 -6.140 -2.033 -1.216 157 HA SER 20 HA SER 20 -4.783 -4.275 -0.245 158 1HB SER 20 2HB SER 20 -5.848 -4.457 -3.064 159 2HB SER 20 1HB SER 20 -6.340 -5.375 -1.641 160 HG SER 20 HG SER 20 -7.994 -4.052 -1.695 161 H ALA 21 H ALA 21 -2.739 -2.333 -1.175 162 HA ALA 21 HA ALA 21 -1.230 -4.370 -2.672 163 1HB ALA 21 1HB ALA 21 -2.227 -2.514 -4.229 164 2HB ALA 21 2HB ALA 21 -0.498 -2.822 -4.339 165 3HB ALA 21 3HB ALA 21 -1.064 -1.449 -3.412 166 H LYS 22 H LYS 22 -1.538 -2.549 -0.009 167 HA LYS 22 HA LYS 22 1.118 -1.421 0.143 168 1HB LYS 22 2HB LYS 22 0.714 -1.238 2.549 169 2HB LYS 22 1HB LYS 22 -0.813 -0.913 1.754 170 1HG LYS 22 2HG LYS 22 -1.609 -3.184 2.212 171 2HG LYS 22 1HG LYS 22 -0.057 -3.618 2.944 172 1HD LYS 22 2HD LYS 22 -0.334 -1.907 4.661 173 2HD LYS 22 1HD LYS 22 -1.806 -1.329 3.893 174 1HE LYS 22 2HE LYS 22 -2.722 -2.682 5.559 175 2HE LYS 22 1HE LYS 22 -2.671 -3.789 4.201 176 1HZ LYS 22 1HZ LYS 22 -1.323 -5.105 5.357 177 2HZ LYS 22 2HZ LYS 22 -1.423 -4.062 6.682 178 3HZ LYS 22 3HZ LYS 22 -0.173 -3.875 5.565 179 H TYR 23 H TYR 23 -0.088 -4.577 0.313 180 HA TYR 23 HA TYR 23 2.434 -5.663 1.452 181 1HB TYR 23 2HB TYR 23 1.075 -7.819 1.357 182 2HB TYR 23 1HB TYR 23 0.410 -6.572 2.381 183 HD1 TYR 23 1HD TYR 23 0.017 -8.189 -0.973 184 HD2 TYR 23 2HD TYR 23 -1.717 -5.601 1.939 185 HE1 TYR 23 1HE TYR 23 -2.128 -8.296 -2.137 186 HE2 TYR 23 2HE TYR 23 -3.845 -5.720 0.781 187 HH TYR 23 HH TYR 23 -4.173 -6.672 -2.301 188 H ARG 24 H ARG 24 1.544 -4.524 -1.337 189 HA ARG 24 HA ARG 24 2.857 -6.567 -2.999 190 1HB ARG 24 2HB ARG 24 0.653 -4.688 -3.429 191 2HB ARG 24 1HB ARG 24 1.784 -4.890 -4.756 192 1HG ARG 24 2HG ARG 24 1.188 -7.106 -5.131 193 2HG ARG 24 1HG ARG 24 0.946 -7.452 -3.436 194 1HD ARG 24 2HD ARG 24 -1.151 -7.448 -4.936 195 2HD ARG 24 1HD ARG 24 -1.219 -6.553 -3.415 196 HE ARG 24 HE ARG 24 -1.403 -4.575 -4.604 197 1HH1 ARG 24 2HH1 ARG 24 -2.429 -6.235 -6.871 198 2HH1 ARG 24 1HH1 ARG 24 -1.477 -5.756 -8.221 199 1HH2 ARG 24 1HH2 ARG 24 0.868 -4.186 -6.044 200 2HH2 ARG 24 2HH2 ARG 24 0.568 -4.506 -7.704 201 H LEU 25 H LEU 25 2.747 -3.005 -2.533 202 HA LEU 25 HA LEU 25 5.331 -2.867 -3.984 203 1HB LEU 25 2HB LEU 25 4.741 -0.265 -2.981 204 2HB LEU 25 1HB LEU 25 4.543 -0.846 -4.577 205 HG LEU 25 HG LEU 25 2.525 0.222 -3.922 206 1HD1 LEU 25 1HD1 LEU 25 1.575 -2.585 -3.951 207 2HD1 LEU 25 2HD1 LEU 25 2.537 -2.023 -5.296 208 3HD1 LEU 25 3HD1 LEU 25 1.055 -1.192 -4.864 209 1HD2 LEU 25 1HD2 LEU 25 1.155 -0.621 -2.104 210 2HD2 LEU 25 2HD2 LEU 25 2.626 0.221 -1.647 211 3HD2 LEU 25 3HD2 LEU 25 2.548 -1.533 -1.538 212 H SER 26 H SER 26 4.236 -1.061 -1.250 213 HA SER 26 HA SER 26 5.547 -2.685 0.762 214 1HB SER 26 2HB SER 26 6.843 -0.040 -0.155 215 2HB SER 26 1HB SER 26 7.139 -0.733 1.449 216 HG SER 26 HG SER 26 7.339 -2.590 -0.594 217 H PHE 27 H PHE 27 4.349 0.477 -0.143 218 HA PHE 27 HA PHE 27 2.338 0.425 1.941 219 1HB PHE 27 2HB PHE 27 4.696 2.291 2.164 220 2HB PHE 27 1HB PHE 27 3.140 2.665 2.837 221 HD1 PHE 27 1HD PHE 27 2.126 0.697 4.422 222 HD2 PHE 27 2HD PHE 27 6.249 1.192 3.461 223 HE1 PHE 27 1HE PHE 27 2.738 -0.601 6.385 224 HE2 PHE 27 2HE PHE 27 6.865 -0.108 5.426 225 HZ PHE 27 HZ PHE 27 5.118 -1.008 6.914 226 H CYS 28 H CYS 28 4.220 2.707 0.141 227 HA CYS 28 HA CYS 28 1.827 4.025 -1.004 228 1HB CYS 28 2HB CYS 28 4.390 4.882 -0.005 229 2HB CYS 28 1HB CYS 28 3.868 5.769 -1.326 230 H ARG 29 H ARG 29 1.676 4.111 -3.029 231 HA ARG 29 HA ARG 29 3.867 4.074 -4.954 232 1HB ARG 29 2HB ARG 29 3.608 1.725 -4.360 233 2HB ARG 29 1HB ARG 29 2.000 1.728 -5.121 234 1HG ARG 29 2HG ARG 29 3.477 2.769 -7.155 235 2HG ARG 29 1HG ARG 29 4.781 2.059 -6.259 236 1HD ARG 29 2HD ARG 29 4.093 0.338 -7.812 237 2HD ARG 29 1HD ARG 29 3.468 -0.160 -6.263 238 HE ARG 29 HE ARG 29 1.293 0.904 -6.879 239 1HH1 ARG 29 1HH2 ARG 29 3.320 1.690 -9.215 240 2HH1 ARG 29 2HH2 ARG 29 2.496 1.133 -10.618 241 1HH2 ARG 29 2HH1 ARG 29 0.143 -0.587 -8.538 242 2HH2 ARG 29 1HH1 ARG 29 0.533 -0.273 -10.184 243 H LYS 30 H LYS 30 0.334 3.497 -4.918 244 HA LYS 30 HA LYS 30 0.076 4.543 -7.661 245 1HB LYS 30 2HB LYS 30 -1.638 3.040 -6.495 246 2HB LYS 30 1HB LYS 30 -2.100 4.419 -5.522 247 1HG LYS 30 2HG LYS 30 -2.085 4.734 -8.545 248 2HG LYS 30 1HG LYS 30 -3.414 3.831 -7.874 249 1HD LYS 30 2HD LYS 30 -3.623 5.979 -6.242 250 2HD LYS 30 1HD LYS 30 -2.655 6.743 -7.476 251 1HE LYS 30 2HE LYS 30 -4.583 5.631 -9.088 252 2HE LYS 30 1HE LYS 30 -5.518 5.808 -7.613 253 1HZ LYS 30 1HZ LYS 30 -4.098 8.208 -8.034 254 2HZ LYS 30 2HZ LYS 30 -5.772 7.960 -8.082 255 3HZ LYS 30 3HZ LYS 30 -4.869 7.797 -9.488 256 H THR 31 H THR 31 -1.557 6.058 -4.845 257 HA THR 31 HA THR 31 -1.460 8.713 -5.837 258 HB THR 31 HB THR 31 -1.537 7.647 -3.029 259 HG1 THR 31 1HG THR 31 -3.957 7.847 -3.987 260 1HG2 THR 31 1HG2 THR 31 -1.985 9.969 -2.635 261 2HG2 THR 31 2HG2 THR 31 -3.569 9.659 -3.302 262 3HG2 THR 31 3HG2 THR 31 -2.288 10.290 -4.323 263 H CYS 32 H CYS 32 0.844 6.774 -4.729 264 HA CYS 32 HA CYS 32 2.768 8.777 -3.764 265 1HB CYS 32 2HB CYS 32 3.298 5.907 -3.882 266 2HB CYS 32 1HB CYS 32 3.744 7.117 -2.744 267 H GLY 33 H GLY 33 2.245 7.034 -6.687 268 1HA GLY 33 2HA GLY 33 3.726 6.566 -8.454 269 2HA GLY 33 1HA GLY 33 3.999 8.291 -8.306 270 H THR 34 H THR 34 5.112 6.103 -5.811 271 HA THR 34 HA THR 34 7.908 6.755 -6.588 272 HB THR 34 HB THR 34 7.360 7.498 -4.343 273 HG1 THR 34 1HG THR 34 9.174 5.565 -4.705 274 1HG2 THR 34 1HG2 THR 34 5.615 5.174 -4.155 275 2HG2 THR 34 2HG2 THR 34 5.818 6.433 -2.975 276 3HG2 THR 34 3HG2 THR 34 6.820 5.019 -2.902 277 1HN ABA 35 HN ABA 35 6.973 3.977 -4.633 278 HA ABA 35 HA ABA 35 7.701 2.136 -6.834 279 1HB ABA 35 1HB ABA 35 9.872 2.483 -5.841 280 2HB ABA 35 2HB ABA 35 9.297 0.925 -5.284 281 1HG ABA 35 1HG ABA 35 8.937 3.457 -3.610 282 2HG ABA 35 2HG ABA 35 10.303 2.368 -3.433 283 3HG ABA 35 3HG ABA 35 8.670 1.795 -3.121 Start of MODEL 15 1 1H ARG 1 1H ARG 1 -4.978 13.945 9.377 2 2H ARG 1 2H ARG 1 -3.522 13.435 8.704 3 3H ARG 1 3H ARG 1 -4.730 12.295 9.071 4 HA ARG 1 HA ARG 1 -5.529 12.532 6.961 5 1HB ARG 1 2HB ARG 1 -5.795 15.520 7.493 6 2HB ARG 1 1HB ARG 1 -6.800 14.535 6.479 7 1HG ARG 1 2HG ARG 1 -6.858 13.658 9.381 8 2HG ARG 1 1HG ARG 1 -7.340 15.314 9.157 9 1HD ARG 1 2HD ARG 1 -8.680 12.808 8.121 10 2HD ARG 1 1HD ARG 1 -9.360 14.103 9.087 11 HE ARG 1 HE ARG 1 -8.733 14.303 6.162 12 1HH1 ARG 1 2HH2 ARG 1 -11.508 14.139 7.131 13 2HH1 ARG 1 1HH2 ARG 1 -12.038 15.774 7.214 14 1HH2 ARG 1 2HH1 ARG 1 -8.665 16.910 7.068 15 2HH2 ARG 1 1HH1 ARG 1 -10.286 17.489 7.173 16 H SER 2 H SER 2 -3.037 12.101 6.581 17 HA SER 2 HA SER 2 -2.203 13.600 4.374 18 1HB SER 2 2HB SER 2 -1.636 15.472 5.970 19 2HB SER 2 1HB SER 2 -0.814 14.346 7.052 20 HG SER 2 HG SER 2 0.896 14.548 5.863 21 1HN ABA 3 HN ABA 3 0.524 13.101 4.481 22 HA ABA 3 HA ABA 3 0.642 10.175 4.495 23 1HB ABA 3 1HB ABA 3 2.936 12.157 4.145 24 2HB ABA 3 2HB ABA 3 1.928 11.661 2.798 25 1HG ABA 3 1HG ABA 3 3.453 10.031 2.456 26 2HG ABA 3 2HG ABA 3 2.865 9.223 3.889 27 3HG ABA 3 3HG ABA 3 4.215 10.328 4.005 28 H ILE 4 H ILE 4 2.235 9.065 5.840 29 HA ILE 4 HA ILE 4 2.714 10.296 8.443 30 HB ILE 4 HB ILE 4 2.762 7.944 9.147 31 1HG1 ILE 4 2HG1 ILE 4 3.399 6.600 7.156 32 2HG1 ILE 4 1HG1 ILE 4 1.905 6.056 7.831 33 1HG2 ILE 4 1HG2 ILE 4 0.390 7.531 9.137 34 2HG2 ILE 4 2HG2 ILE 4 0.183 8.583 7.733 35 3HG2 ILE 4 3HG2 ILE 4 0.707 9.260 9.268 36 1HD1 ILE 4 1HD1 ILE 4 1.416 6.075 5.576 37 2HD1 ILE 4 2HD1 ILE 4 2.406 7.458 5.241 38 3HD1 ILE 4 3HD1 ILE 4 0.846 7.691 5.999 39 H ASP 5 H ASP 5 4.333 7.570 8.279 40 HA ASP 5 HA ASP 5 6.900 8.854 7.831 41 1HB ASP 5 2HB ASP 5 6.211 6.005 8.691 42 2HB ASP 5 1HB ASP 5 7.786 6.788 8.849 43 H THR 6 H THR 6 5.339 8.489 5.427 44 HA THR 6 HA THR 6 6.793 6.295 4.038 45 HB THR 6 HB THR 6 4.863 8.290 2.696 46 HG1 THR 6 1HG THR 6 4.507 6.540 4.808 47 1HG2 THR 6 1HG2 THR 6 4.057 6.056 1.775 48 2HG2 THR 6 2HG2 THR 6 5.424 5.259 2.525 49 3HG2 THR 6 3HG2 THR 6 5.675 6.440 1.237 50 H ILE 7 H ILE 7 7.322 7.392 1.598 51 HA ILE 7 HA ILE 7 9.530 9.239 2.337 52 HB ILE 7 HB ILE 7 9.481 8.507 -0.531 53 1HG1 ILE 7 2HG1 ILE 7 8.232 6.477 0.173 54 2HG1 ILE 7 1HG1 ILE 7 9.844 6.110 -0.343 55 1HG2 ILE 7 1HG2 ILE 7 11.514 7.577 1.504 56 2HG2 ILE 7 2HG2 ILE 7 11.466 9.226 0.912 57 3HG2 ILE 7 3HG2 ILE 7 11.713 7.900 -0.207 58 1HD1 ILE 7 1HD1 ILE 7 8.704 5.368 2.157 59 2HD1 ILE 7 2HD1 ILE 7 9.887 6.598 2.564 60 3HD1 ILE 7 3HD1 ILE 7 10.372 5.173 1.665 61 HA PRO 8 HA PRO 8 7.390 12.005 -0.945 62 1HB PRO 8 2HB PRO 8 4.751 11.334 -1.618 63 2HB PRO 8 1HB PRO 8 6.136 10.982 -2.655 64 1HG PRO 8 2HG PRO 8 4.768 9.200 -0.637 65 2HG PRO 8 1HG PRO 8 5.339 8.775 -2.254 66 1HD PRO 8 2HD PRO 8 6.774 8.096 -0.068 67 2HD PRO 8 1HD PRO 8 7.621 8.672 -1.517 68 H LYS 9 H LYS 9 7.484 13.021 1.032 69 HA LYS 9 HA LYS 9 5.508 12.809 3.121 70 1HB LYS 9 2HB LYS 9 7.913 13.679 3.350 71 2HB LYS 9 1HB LYS 9 7.411 15.151 2.551 72 1HG LYS 9 2HG LYS 9 5.658 14.403 4.833 73 2HG LYS 9 1HG LYS 9 7.335 14.574 5.306 74 1HD LYS 9 2HD LYS 9 7.337 16.895 5.015 75 2HD LYS 9 1HD LYS 9 6.392 16.811 3.549 76 1HE LYS 9 2HE LYS 9 5.157 17.958 5.418 77 2HE LYS 9 1HE LYS 9 4.308 16.562 4.759 78 1HZ LYS 9 1HZ LYS 9 5.161 16.971 7.433 79 2HZ LYS 9 2HZ LYS 9 6.028 15.662 6.784 80 3HZ LYS 9 3HZ LYS 9 4.363 15.615 6.781 81 H SER 10 H SER 10 3.707 12.916 1.546 82 HA SER 10 HA SER 10 2.557 15.645 1.392 83 1HB SER 10 2HB SER 10 2.711 13.605 -0.935 84 2HB SER 10 1HB SER 10 1.734 15.075 -0.986 85 HG SER 10 HG SER 10 4.295 15.515 -0.077 86 H ARG 11 H ARG 11 0.840 13.349 -0.318 87 HA ARG 11 HA ARG 11 -0.682 12.419 2.033 88 1HB ARG 11 2HB ARG 11 -1.900 14.289 1.023 89 2HB ARG 11 1HB ARG 11 -1.655 13.695 -0.594 90 1HG ARG 11 2HG ARG 11 -2.924 11.631 1.028 91 2HG ARG 11 1HG ARG 11 -3.787 13.118 1.278 92 1HD ARG 11 2HD ARG 11 -4.428 11.394 -0.704 93 2HD ARG 11 1HD ARG 11 -4.602 13.120 -0.984 94 HE ARG 11 HE ARG 11 -1.935 12.107 -1.680 95 1HH1 ARG 11 1HH2 ARG 11 -3.578 14.215 -3.025 96 2HH1 ARG 11 2HH2 ARG 11 -3.972 13.535 -4.567 97 1HH2 ARG 11 2HH1 ARG 11 -3.068 10.265 -3.463 98 2HH2 ARG 11 1HH1 ARG 11 -3.607 11.162 -4.791 99 H CYS 12 H CYS 12 0.783 10.528 1.652 100 HA CYS 12 HA CYS 12 -0.505 8.649 -0.213 101 1HB CYS 12 2HB CYS 12 1.376 8.323 -1.551 102 2HB CYS 12 1HB CYS 12 2.098 9.680 -0.850 103 H THR 13 H THR 13 -1.043 6.910 1.059 104 HA THR 13 HA THR 13 0.743 6.006 3.161 105 HB THR 13 HB THR 13 -0.566 6.678 4.934 106 HG1 THR 13 1HG THR 13 -2.643 5.694 3.332 107 1HG2 THR 13 1HG2 THR 13 -2.575 8.285 4.363 108 2HG2 THR 13 2HG2 THR 13 -1.869 8.270 2.759 109 3HG2 THR 13 3HG2 THR 13 -0.938 8.873 4.100 110 H ALA 14 H ALA 14 0.368 3.722 3.514 111 HA ALA 14 HA ALA 14 -1.015 2.409 1.391 112 1HB ALA 14 1HB ALA 14 0.152 0.680 2.395 113 2HB ALA 14 2HB ALA 14 -1.097 0.619 3.625 114 3HB ALA 14 3HB ALA 14 0.347 1.573 3.894 115 H PHE 15 H PHE 15 -2.163 4.085 4.132 116 HA PHE 15 HA PHE 15 -4.693 2.726 4.488 117 1HB PHE 15 2HB PHE 15 -4.304 5.492 5.445 118 2HB PHE 15 1HB PHE 15 -4.886 4.060 6.273 119 HD1 PHE 15 1HD PHE 15 -2.762 2.095 6.058 120 HD2 PHE 15 2HD PHE 15 -2.477 6.298 6.636 121 HE1 PHE 15 1HE PHE 15 -0.561 1.794 6.993 122 HE2 PHE 15 2HE PHE 15 -0.281 6.029 7.574 123 HZ PHE 15 HZ PHE 15 0.739 3.781 7.798 124 H GLN 16 H GLN 16 -3.598 4.330 2.064 125 HA GLN 16 HA GLN 16 -6.186 5.043 0.947 126 1HB GLN 16 2HB GLN 16 -5.012 7.334 0.319 127 2HB GLN 16 1HB GLN 16 -6.231 7.050 1.554 128 1HG GLN 16 2HG GLN 16 -4.671 7.072 3.315 129 2HG GLN 16 1HG GLN 16 -3.310 6.925 2.182 130 1HE2 GLN 16 1HE2 GLN 16 -6.181 8.894 2.707 131 2HE2 GLN 16 2HE2 GLN 16 -5.500 10.383 2.234 132 H CYS 17 H CYS 17 -2.798 5.932 0.448 133 HA CYS 17 HA CYS 17 -2.533 6.198 -2.210 134 1HB CYS 17 2HB CYS 17 -0.625 5.443 -0.138 135 2HB CYS 17 1HB CYS 17 -0.395 4.357 -1.433 136 H LYS 18 H LYS 18 -2.505 3.184 -0.547 137 HA LYS 18 HA LYS 18 -3.815 1.983 -2.758 138 1HB LYS 18 2HB LYS 18 -1.130 2.232 -3.078 139 2HB LYS 18 1HB LYS 18 -1.136 0.665 -2.351 140 1HG LYS 18 2HG LYS 18 -1.977 1.567 -5.093 141 2HG LYS 18 1HG LYS 18 -1.350 0.046 -4.595 142 1HD LYS 18 2HD LYS 18 -3.480 -0.589 -5.247 143 2HD LYS 18 1HD LYS 18 -3.782 -0.345 -3.555 144 1HE LYS 18 2HE LYS 18 -4.150 2.179 -5.050 145 2HE LYS 18 1HE LYS 18 -5.078 0.897 -5.806 146 1HZ LYS 18 1HZ LYS 18 -6.582 1.081 -4.192 147 2HZ LYS 18 2HZ LYS 18 -5.685 2.314 -3.475 148 3HZ LYS 18 3HZ LYS 18 -5.421 0.702 -3.015 149 H HIS 19 H HIS 19 -5.090 1.698 -0.479 150 HA HIS 19 HA HIS 19 -4.644 0.071 1.544 151 1HB HIS 19 2HB HIS 19 -7.046 -0.195 -0.313 152 2HB HIS 19 1HB HIS 19 -6.951 -0.739 1.339 153 HD1 HIS 19 1HD HIS 19 -6.981 1.099 3.176 154 HD2 HIS 19 2HD HIS 19 -7.327 2.533 -0.719 155 HE1 HIS 19 1HE HIS 19 -7.692 3.463 3.237 156 H SER 20 H SER 20 -6.293 -1.789 -1.024 157 HA SER 20 HA SER 20 -4.880 -4.170 -0.214 158 1HB SER 20 2HB SER 20 -6.421 -4.269 -2.747 159 2HB SER 20 1HB SER 20 -6.631 -5.193 -1.251 160 HG SER 20 HG SER 20 -8.308 -3.885 -1.023 161 H ALA 21 H ALA 21 -2.926 -3.140 -0.621 162 HA ALA 21 HA ALA 21 -1.439 -4.197 -2.765 163 1HB ALA 21 1HB ALA 21 -1.961 -1.248 -2.923 164 2HB ALA 21 2HB ALA 21 -2.596 -2.367 -4.121 165 3HB ALA 21 3HB ALA 21 -0.853 -2.078 -3.982 166 H LYS 22 H LYS 22 -1.722 -2.414 0.113 167 HA LYS 22 HA LYS 22 0.868 -1.308 0.125 168 1HB LYS 22 2HB LYS 22 0.794 -1.570 2.646 169 2HB LYS 22 1HB LYS 22 -0.806 -1.159 2.088 170 1HG LYS 22 2HG LYS 22 -1.427 -3.591 2.153 171 2HG LYS 22 1HG LYS 22 0.165 -3.954 2.843 172 1HD LYS 22 2HD LYS 22 -0.294 -2.441 4.749 173 2HD LYS 22 1HD LYS 22 -1.855 -2.043 4.067 174 1HE LYS 22 2HE LYS 22 -2.778 -3.761 5.209 175 2HE LYS 22 1HE LYS 22 -1.914 -4.868 4.164 176 1HZ LYS 22 1HZ LYS 22 -1.562 -4.433 6.914 177 2HZ LYS 22 2HZ LYS 22 -0.122 -3.984 6.174 178 3HZ LYS 22 3HZ LYS 22 -0.747 -5.543 5.944 179 H TYR 23 H TYR 23 -0.108 -4.587 0.724 180 HA TYR 23 HA TYR 23 2.523 -5.690 1.111 181 1HB TYR 23 2HB TYR 23 1.205 -7.914 0.750 182 2HB TYR 23 1HB TYR 23 0.658 -6.896 2.067 183 HD1 TYR 23 1HD TYR 23 -1.481 -5.788 1.976 184 HD2 TYR 23 2HD TYR 23 -0.090 -7.923 -1.433 185 HE1 TYR 23 1HE TYR 23 -3.697 -5.628 0.978 186 HE2 TYR 23 2HE TYR 23 -2.311 -7.763 -2.427 187 HH TYR 23 HH TYR 23 -4.595 -7.419 -1.784 188 H ARG 24 H ARG 24 1.516 -4.391 -1.602 189 HA ARG 24 HA ARG 24 2.772 -6.382 -3.375 190 1HB ARG 24 2HB ARG 24 0.633 -4.329 -3.625 191 2HB ARG 24 1HB ARG 24 1.611 -4.555 -5.036 192 1HG ARG 24 2HG ARG 24 0.852 -6.851 -5.283 193 2HG ARG 24 1HG ARG 24 0.535 -7.014 -3.581 194 1HD ARG 24 2HD ARG 24 -1.473 -6.754 -5.310 195 2HD ARG 24 1HD ARG 24 -1.559 -6.073 -3.697 196 HE ARG 24 HE ARG 24 -1.172 -3.849 -4.636 197 1HH1 ARG 24 1HH2 ARG 24 0.570 -4.975 -6.712 198 2HH1 ARG 24 2HH2 ARG 24 -0.228 -4.621 -8.195 199 1HH2 ARG 24 2HH1 ARG 24 -3.251 -4.067 -6.284 200 2HH2 ARG 24 1HH1 ARG 24 -2.685 -4.040 -7.911 201 H LEU 25 H LEU 25 2.651 -2.927 -2.620 202 HA LEU 25 HA LEU 25 5.200 -2.599 -4.107 203 1HB LEU 25 2HB LEU 25 4.631 -0.146 -2.768 204 2HB LEU 25 1HB LEU 25 4.484 -0.580 -4.435 205 HG LEU 25 HG LEU 25 2.452 0.469 -3.748 206 1HD1 LEU 25 1HD1 LEU 25 2.559 -1.947 -5.125 207 2HD1 LEU 25 2HD1 LEU 25 1.183 -0.858 -5.057 208 3HD1 LEU 25 3HD1 LEU 25 1.286 -2.201 -3.948 209 1HD2 LEU 25 1HD2 LEU 25 2.368 -1.567 -1.580 210 2HD2 LEU 25 2HD2 LEU 25 1.004 -0.577 -2.059 211 3HD2 LEU 25 3HD2 LEU 25 2.490 0.170 -1.495 212 H SER 26 H SER 26 3.972 -1.719 -0.946 213 HA SER 26 HA SER 26 5.763 -3.092 0.722 214 1HB SER 26 2HB SER 26 6.774 -0.337 -0.199 215 2HB SER 26 1HB SER 26 6.981 -0.765 1.502 216 HG SER 26 HG SER 26 7.683 -2.543 -0.583 217 H PHE 27 H PHE 27 4.474 0.033 0.164 218 HA PHE 27 HA PHE 27 2.335 -0.221 2.120 219 1HB PHE 27 2HB PHE 27 4.509 1.922 2.338 220 2HB PHE 27 1HB PHE 27 2.942 2.050 3.086 221 HD1 PHE 27 1HD PHE 27 2.241 -0.259 4.435 222 HD2 PHE 27 2HD PHE 27 6.216 1.098 3.708 223 HE1 PHE 27 1HE PHE 27 3.033 -1.586 6.306 224 HE2 PHE 27 2HE PHE 27 7.007 -0.226 5.585 225 HZ PHE 27 HZ PHE 27 5.434 -1.583 6.909 226 H CYS 28 H CYS 28 4.127 2.138 0.315 227 HA CYS 28 HA CYS 28 1.723 3.146 -1.095 228 1HB CYS 28 2HB CYS 28 3.955 4.439 0.276 229 2HB CYS 28 1HB CYS 28 3.674 5.139 -1.228 230 H ARG 29 H ARG 29 1.824 3.726 -3.095 231 HA ARG 29 HA ARG 29 3.967 4.049 -4.877 232 1HB ARG 29 2HB ARG 29 4.029 1.566 -4.537 233 2HB ARG 29 1HB ARG 29 2.581 1.463 -5.546 234 1HG ARG 29 2HG ARG 29 4.835 3.258 -6.587 235 2HG ARG 29 1HG ARG 29 5.242 1.588 -6.387 236 1HD ARG 29 2HD ARG 29 2.977 2.550 -8.096 237 2HD ARG 29 1HD ARG 29 4.550 1.933 -8.620 238 HE ARG 29 HE ARG 29 3.782 -0.021 -6.929 239 1HH1 ARG 29 1HH2 ARG 29 0.992 0.799 -7.305 240 2HH1 ARG 29 2HH2 ARG 29 0.436 -0.166 -8.631 241 1HH2 ARG 29 2HH1 ARG 29 3.811 -0.772 -9.611 242 2HH2 ARG 29 1HH1 ARG 29 2.189 -1.118 -10.082 243 H LYS 30 H LYS 30 0.436 3.737 -4.666 244 HA LYS 30 HA LYS 30 0.153 4.387 -7.532 245 1HB LYS 30 2HB LYS 30 -1.608 3.434 -5.437 246 2HB LYS 30 1HB LYS 30 -2.346 4.838 -6.128 247 1HG LYS 30 2HG LYS 30 -1.375 2.504 -7.828 248 2HG LYS 30 1HG LYS 30 -3.043 2.725 -7.324 249 1HD LYS 30 2HD LYS 30 -2.874 5.098 -8.429 250 2HD LYS 30 1HD LYS 30 -1.348 4.567 -9.070 251 1HE LYS 30 2HE LYS 30 -2.752 4.060 -10.864 252 2HE LYS 30 1HE LYS 30 -2.641 2.498 -10.075 253 1HZ LYS 30 1HZ LYS 30 -4.869 2.525 -9.766 254 2HZ LYS 30 2HZ LYS 30 -4.934 3.939 -10.659 255 3HZ LYS 30 3HZ LYS 30 -4.783 4.039 -8.977 256 H THR 31 H THR 31 -0.225 6.094 -4.569 257 HA THR 31 HA THR 31 -0.741 8.760 -5.883 258 HB THR 31 HB THR 31 -1.524 7.339 -3.422 259 HG1 THR 31 1HG THR 31 -3.188 7.909 -4.596 260 1HG2 THR 31 1HG2 THR 31 -1.015 10.371 -3.403 261 2HG2 THR 31 2HG2 THR 31 -0.211 9.216 -2.386 262 3HG2 THR 31 3HG2 THR 31 -1.919 9.459 -2.177 263 H CYS 32 H CYS 32 1.327 6.873 -4.396 264 HA CYS 32 HA CYS 32 3.297 8.781 -3.483 265 1HB CYS 32 2HB CYS 32 4.079 6.113 -3.197 266 2HB CYS 32 1HB CYS 32 3.408 7.153 -1.987 267 H GLY 33 H GLY 33 3.157 6.305 -6.096 268 1HA GLY 33 2HA GLY 33 4.819 5.835 -7.727 269 2HA GLY 33 1HA GLY 33 4.845 7.596 -7.863 270 H THR 34 H THR 34 5.622 5.863 -5.050 271 HA THR 34 HA THR 34 8.463 6.739 -5.121 272 HB THR 34 HB THR 34 6.857 7.612 -3.371 273 HG1 THR 34 1HG THR 34 9.347 6.392 -3.016 274 1HG2 THR 34 1HG2 THR 34 6.010 5.094 -2.762 275 2HG2 THR 34 2HG2 THR 34 6.150 6.317 -1.521 276 3HG2 THR 34 3HG2 THR 34 7.424 5.133 -1.726 277 1HN ABA 35 HN ABA 35 6.464 3.986 -4.404 278 HA ABA 35 HA ABA 35 8.969 2.326 -4.260 279 1HB ABA 35 1HB ABA 35 6.455 1.200 -3.078 280 2HB ABA 35 2HB ABA 35 7.049 2.618 -2.249 281 1HG ABA 35 1HG ABA 35 9.325 0.917 -2.736 282 2HG ABA 35 2HG ABA 35 8.053 -0.086 -2.094 283 3HG ABA 35 3HG ABA 35 8.611 1.314 -1.183 Start of MODEL 16 1 1H ARG 1 1H ARG 1 -4.359 11.353 9.639 2 2H ARG 1 2H ARG 1 -5.617 12.474 9.422 3 3H ARG 1 3H ARG 1 -4.063 12.822 8.830 4 HA ARG 1 HA ARG 1 -4.852 10.381 7.714 5 1HB ARG 1 2HB ARG 1 -6.708 11.558 6.253 6 2HB ARG 1 1HB ARG 1 -7.213 10.847 7.749 7 1HG ARG 1 2HG ARG 1 -6.528 13.638 8.372 8 2HG ARG 1 1HG ARG 1 -7.292 13.629 6.815 9 1HD ARG 1 2HD ARG 1 -8.986 13.867 8.622 10 2HD ARG 1 1HD ARG 1 -9.255 12.426 7.661 11 HE ARG 1 HE ARG 1 -8.003 11.175 9.560 12 1HH1 ARG 1 2HH1 ARG 1 -7.507 13.692 11.117 13 2HH1 ARG 1 1HH1 ARG 1 -8.758 13.681 12.293 14 1HH2 ARG 1 2HH2 ARG 1 -10.612 11.284 10.454 15 2HH2 ARG 1 1HH2 ARG 1 -10.639 12.223 11.891 16 H SER 2 H SER 2 -2.655 11.537 7.834 17 HA SER 2 HA SER 2 -2.266 12.877 5.268 18 1HB SER 2 2HB SER 2 -0.605 13.649 7.731 19 2HB SER 2 1HB SER 2 -1.027 14.667 6.350 20 HG SER 2 HG SER 2 -2.557 15.349 7.603 21 1HN ABA 3 HN ABA 3 0.601 12.948 5.725 22 HA ABA 3 HA ABA 3 1.523 10.599 4.704 23 1HB ABA 3 1HB ABA 3 3.083 12.394 4.841 24 2HB ABA 3 2HB ABA 3 3.723 11.216 5.963 25 1HG ABA 3 1HG ABA 3 3.573 12.622 7.688 26 2HG ABA 3 2HG ABA 3 1.876 12.934 7.421 27 3HG ABA 3 3HG ABA 3 3.090 13.893 6.583 28 H ILE 4 H ILE 4 2.905 8.826 5.653 29 HA ILE 4 HA ILE 4 1.741 7.870 8.209 30 HB ILE 4 HB ILE 4 1.196 6.206 6.700 31 1HG1 ILE 4 2HG1 ILE 4 3.435 5.345 8.091 32 2HG1 ILE 4 1HG1 ILE 4 2.315 4.359 7.205 33 1HG2 ILE 4 1HG2 ILE 4 3.431 7.157 4.866 34 2HG2 ILE 4 2HG2 ILE 4 1.700 7.319 4.699 35 3HG2 ILE 4 3HG2 ILE 4 2.458 5.742 4.521 36 1HD1 ILE 4 1HD1 ILE 4 3.760 3.937 5.490 37 2HD1 ILE 4 2HD1 ILE 4 4.972 4.323 6.707 38 3HD1 ILE 4 3HD1 ILE 4 4.523 5.503 5.498 39 H ASP 5 H ASP 5 4.636 6.733 6.688 40 HA ASP 5 HA ASP 5 6.392 8.144 8.576 41 1HB ASP 5 2HB ASP 5 6.041 6.235 9.902 42 2HB ASP 5 1HB ASP 5 5.806 5.156 8.552 43 H THR 6 H THR 6 7.291 5.325 6.901 44 HA THR 6 HA THR 6 9.572 5.646 5.771 45 HB THR 6 HB THR 6 8.896 4.186 3.880 46 HG1 THR 6 1HG THR 6 6.236 4.317 4.415 47 1HG2 THR 6 1HG2 THR 6 8.682 3.244 6.258 48 2HG2 THR 6 2HG2 THR 6 7.688 2.446 5.062 49 3HG2 THR 6 3HG2 THR 6 6.977 3.583 6.201 50 H ILE 7 H ILE 7 7.498 6.286 2.942 51 HA ILE 7 HA ILE 7 9.039 8.835 2.595 52 HB ILE 7 HB ILE 7 9.292 8.127 0.138 53 1HG1 ILE 7 2HG1 ILE 7 7.656 6.184 0.322 54 2HG1 ILE 7 1HG1 ILE 7 9.178 5.862 -0.471 55 1HG2 ILE 7 1HG2 ILE 7 10.845 7.093 2.478 56 2HG2 ILE 7 2HG2 ILE 7 11.328 8.200 1.217 57 3HG2 ILE 7 3HG2 ILE 7 11.274 6.471 0.898 58 1HD1 ILE 7 1HD1 ILE 7 9.387 4.049 0.818 59 2HD1 ILE 7 2HD1 ILE 7 8.077 4.549 1.856 60 3HD1 ILE 7 3HD1 ILE 7 9.715 5.116 2.168 61 HA PRO 8 HA PRO 8 4.674 9.498 1.069 62 1HB PRO 8 2HB PRO 8 3.433 10.642 3.202 63 2HB PRO 8 1HB PRO 8 3.489 8.890 3.004 64 1HG PRO 8 2HG PRO 8 5.301 10.690 4.683 65 2HG PRO 8 1HG PRO 8 4.625 9.138 5.177 66 1HD PRO 8 2HD PRO 8 7.190 9.449 4.274 67 2HD PRO 8 1HD PRO 8 6.277 7.943 4.092 68 H LYS 9 H LYS 9 5.580 11.118 -0.210 69 HA LYS 9 HA LYS 9 6.763 13.501 1.014 70 1HB LYS 9 2HB LYS 9 7.391 12.317 -1.252 71 2HB LYS 9 1HB LYS 9 6.024 13.210 -1.926 72 1HG LYS 9 2HG LYS 9 7.019 15.331 -1.455 73 2HG LYS 9 1HG LYS 9 8.150 14.651 -0.315 74 1HD LYS 9 2HD LYS 9 9.399 15.236 -2.264 75 2HD LYS 9 1HD LYS 9 9.369 13.497 -2.192 76 1HE LYS 9 2HE LYS 9 7.265 15.009 -3.817 77 2HE LYS 9 1HE LYS 9 8.869 14.769 -4.485 78 1HZ LYS 9 1HZ LYS 9 7.989 12.318 -3.432 79 2HZ LYS 9 2HZ LYS 9 8.291 12.701 -5.055 80 3HZ LYS 9 3HZ LYS 9 6.748 12.935 -4.391 81 H SER 10 H SER 10 3.957 12.870 1.450 82 HA SER 10 HA SER 10 2.835 15.433 1.683 83 1HB SER 10 2HB SER 10 2.414 14.169 -1.021 84 2HB SER 10 1HB SER 10 0.931 14.810 -0.301 85 HG SER 10 HG SER 10 3.367 16.141 -0.744 86 H ARG 11 H ARG 11 0.341 13.380 0.557 87 HA ARG 11 HA ARG 11 -0.140 12.298 3.254 88 1HB ARG 11 2HB ARG 11 -2.594 12.761 2.625 89 2HB ARG 11 1HB ARG 11 -1.637 14.126 3.170 90 1HG ARG 11 2HG ARG 11 -1.201 14.338 0.475 91 2HG ARG 11 1HG ARG 11 -2.670 13.408 0.435 92 1HD ARG 11 2HD ARG 11 -3.460 15.678 0.438 93 2HD ARG 11 1HD ARG 11 -3.569 15.262 2.145 94 HE ARG 11 HE ARG 11 -1.134 16.279 2.226 95 1HH1 ARG 11 2HH1 ARG 11 -3.578 18.044 2.383 96 2HH1 ARG 11 1HH1 ARG 11 -3.210 19.348 1.327 97 1HH2 ARG 11 1HH2 ARG 11 -0.566 17.487 -0.139 98 2HH2 ARG 11 2HH2 ARG 11 -1.373 19.007 -0.204 99 H CYS 12 H CYS 12 1.088 10.698 1.745 100 HA CYS 12 HA CYS 12 -0.930 8.934 0.482 101 1HB CYS 12 2HB CYS 12 0.666 8.106 -0.977 102 2HB CYS 12 1HB CYS 12 1.328 9.685 -0.852 103 H THR 13 H THR 13 -1.140 6.923 1.457 104 HA THR 13 HA THR 13 0.764 6.008 3.424 105 HB THR 13 HB THR 13 -0.696 6.217 5.257 106 HG1 THR 13 1HG THR 13 -3.153 6.298 4.543 107 1HG2 THR 13 1HG2 THR 13 -1.860 8.239 3.313 108 2HG2 THR 13 2HG2 THR 13 -0.897 8.562 4.720 109 3HG2 THR 13 3HG2 THR 13 -2.564 8.072 4.896 110 H ALA 14 H ALA 14 0.054 3.713 4.037 111 HA ALA 14 HA ALA 14 -0.712 2.482 1.501 112 1HB ALA 14 1HB ALA 14 -0.568 0.572 3.713 113 2HB ALA 14 2HB ALA 14 0.787 1.692 3.847 114 3HB ALA 14 3HB ALA 14 0.530 0.784 2.362 115 H PHE 15 H PHE 15 -2.283 4.008 3.827 116 HA PHE 15 HA PHE 15 -4.640 2.338 4.087 117 1HB PHE 15 2HB PHE 15 -4.475 5.001 5.360 118 2HB PHE 15 1HB PHE 15 -5.038 3.453 5.946 119 HD1 PHE 15 1HD PHE 15 -2.827 1.653 5.743 120 HD2 PHE 15 2HD PHE 15 -2.821 5.760 6.852 121 HE1 PHE 15 1HE PHE 15 -0.748 1.325 6.941 122 HE2 PHE 15 2HE PHE 15 -0.750 5.454 8.050 123 HZ PHE 15 HZ PHE 15 0.330 3.224 8.133 124 H GLN 16 H GLN 16 -3.317 4.377 1.980 125 HA GLN 16 HA GLN 16 -5.920 5.169 0.894 126 1HB GLN 16 2HB GLN 16 -4.129 7.485 0.581 127 2HB GLN 16 1HB GLN 16 -5.778 7.398 1.166 128 1HG GLN 16 2HG GLN 16 -4.837 6.567 3.363 129 2HG GLN 16 1HG GLN 16 -3.262 6.943 2.651 130 1HE2 GLN 16 1HE2 GLN 16 -6.425 8.402 3.426 131 2HE2 GLN 16 2HE2 GLN 16 -5.773 9.970 3.669 132 H CYS 17 H CYS 17 -2.459 5.749 0.375 133 HA CYS 17 HA CYS 17 -2.245 6.171 -2.313 134 1HB CYS 17 2HB CYS 17 -0.235 5.393 -0.503 135 2HB CYS 17 1HB CYS 17 -0.427 3.940 -1.376 136 H LYS 18 H LYS 18 -2.484 3.096 -0.823 137 HA LYS 18 HA LYS 18 -4.111 2.094 -2.955 138 1HB LYS 18 2HB LYS 18 -1.746 2.186 -4.016 139 2HB LYS 18 1HB LYS 18 -1.300 0.910 -2.923 140 1HG LYS 18 2HG LYS 18 -1.970 0.001 -5.158 141 2HG LYS 18 1HG LYS 18 -3.001 -0.591 -3.877 142 1HD LYS 18 2HD LYS 18 -4.001 1.934 -5.123 143 2HD LYS 18 1HD LYS 18 -3.914 0.611 -6.254 144 1HE LYS 18 2HE LYS 18 -5.274 0.273 -3.519 145 2HE LYS 18 1HE LYS 18 -6.145 0.895 -4.900 146 1HZ LYS 18 1HZ LYS 18 -4.794 -1.444 -5.701 147 2HZ LYS 18 2HZ LYS 18 -6.472 -1.209 -5.529 148 3HZ LYS 18 3HZ LYS 18 -5.605 -1.779 -4.239 149 H HIS 19 H HIS 19 -5.117 1.680 -0.799 150 HA HIS 19 HA HIS 19 -4.622 0.024 1.190 151 1HB HIS 19 2HB HIS 19 -7.074 -0.062 -0.620 152 2HB HIS 19 1HB HIS 19 -6.995 -0.768 0.977 153 HD1 HIS 19 1HD HIS 19 -7.132 0.814 2.951 154 HD2 HIS 19 2HD HIS 19 -7.099 2.694 -0.773 155 HE1 HIS 19 1HE HIS 19 -7.738 3.196 3.224 156 H SER 20 H SER 20 -6.044 -1.370 -1.723 157 HA SER 20 HA SER 20 -5.123 -3.993 -1.003 158 1HB SER 20 2HB SER 20 -6.262 -4.376 -3.432 159 2HB SER 20 1HB SER 20 -7.255 -4.012 -2.012 160 HG SER 20 HG SER 20 -7.840 -2.374 -3.224 161 H ALA 21 H ALA 21 -3.038 -2.917 -1.125 162 HA ALA 21 HA ALA 21 -1.376 -4.438 -2.806 163 1HB ALA 21 1HB ALA 21 -1.072 -1.550 -3.633 164 2HB ALA 21 2HB ALA 21 -2.290 -2.496 -4.490 165 3HB ALA 21 3HB ALA 21 -0.607 -2.982 -4.514 166 H LYS 22 H LYS 22 -1.909 -2.340 -0.269 167 HA LYS 22 HA LYS 22 0.669 -1.178 0.004 168 1HB LYS 22 2HB LYS 22 0.425 -1.393 2.499 169 2HB LYS 22 1HB LYS 22 -1.046 -0.772 1.779 170 1HG LYS 22 2HG LYS 22 -2.063 -3.062 1.984 171 2HG LYS 22 1HG LYS 22 -0.582 -3.609 2.800 172 1HD LYS 22 2HD LYS 22 -0.884 -1.761 4.488 173 2HD LYS 22 1HD LYS 22 -2.441 -1.425 3.767 174 1HE LYS 22 2HE LYS 22 -3.307 -2.970 5.232 175 2HE LYS 22 1HE LYS 22 -2.616 -4.188 4.189 176 1HZ LYS 22 1HZ LYS 22 -1.243 -4.789 5.832 177 2HZ LYS 22 2HZ LYS 22 -1.964 -3.676 6.856 178 3HZ LYS 22 3HZ LYS 22 -0.601 -3.225 5.967 179 H TYR 23 H TYR 23 -0.358 -4.314 1.028 180 HA TYR 23 HA TYR 23 2.135 -5.433 1.810 181 1HB TYR 23 2HB TYR 23 0.805 -7.661 1.383 182 2HB TYR 23 1HB TYR 23 0.155 -6.561 2.580 183 HD1 TYR 23 1HD TYR 23 -0.336 -7.869 -0.875 184 HD2 TYR 23 2HD TYR 23 -1.859 -5.261 2.117 185 HE1 TYR 23 1HE TYR 23 -2.444 -7.649 -2.110 186 HE2 TYR 23 2HE TYR 23 -3.941 -5.032 0.874 187 HH TYR 23 HH TYR 23 -4.697 -6.994 -1.848 188 H ARG 24 H ARG 24 1.405 -4.484 -1.184 189 HA ARG 24 HA ARG 24 2.952 -6.577 -2.541 190 1HB ARG 24 2HB ARG 24 0.621 -4.968 -3.205 191 2HB ARG 24 1HB ARG 24 1.814 -4.936 -4.472 192 1HG ARG 24 2HG ARG 24 1.536 -7.213 -4.944 193 2HG ARG 24 1HG ARG 24 1.247 -7.637 -3.271 194 1HD ARG 24 2HD ARG 24 -0.784 -7.829 -4.806 195 2HD ARG 24 1HD ARG 24 -0.961 -6.909 -3.310 196 HE ARG 24 HE ARG 24 -1.214 -4.912 -4.570 197 1HH1 ARG 24 1HH2 ARG 24 1.148 -5.167 -6.187 198 2HH1 ARG 24 2HH2 ARG 24 0.550 -5.314 -7.796 199 1HH2 ARG 24 2HH1 ARG 24 -2.661 -6.210 -6.555 200 2HH2 ARG 24 1HH1 ARG 24 -1.798 -6.006 -8.030 201 H LEU 25 H LEU 25 2.623 -3.030 -2.504 202 HA LEU 25 HA LEU 25 5.112 -2.849 -4.051 203 1HB LEU 25 2HB LEU 25 4.541 -0.304 -2.763 204 2HB LEU 25 1HB LEU 25 4.457 -0.771 -4.414 205 HG LEU 25 HG LEU 25 2.360 0.145 -3.955 206 1HD1 LEU 25 1HD1 LEU 25 2.579 -2.199 -5.209 207 2HD1 LEU 25 2HD1 LEU 25 1.057 -1.340 -5.010 208 3HD1 LEU 25 3HD1 LEU 25 1.460 -2.666 -3.947 209 1HD2 LEU 25 1HD2 LEU 25 2.335 0.132 -1.658 210 2HD2 LEU 25 2HD2 LEU 25 2.292 -1.612 -1.550 211 3HD2 LEU 25 3HD2 LEU 25 0.914 -0.745 -2.199 212 H SER 26 H SER 26 3.955 -1.768 -1.013 213 HA SER 26 HA SER 26 5.652 -3.053 0.782 214 1HB SER 26 2HB SER 26 6.815 -0.476 -0.399 215 2HB SER 26 1HB SER 26 6.974 -0.700 1.348 216 HG SER 26 HG SER 26 7.718 -2.517 -0.697 217 H PHE 27 H PHE 27 4.551 0.145 0.003 218 HA PHE 27 HA PHE 27 2.317 -0.003 1.818 219 1HB PHE 27 2HB PHE 27 4.608 1.908 2.349 220 2HB PHE 27 1HB PHE 27 3.001 2.074 3.009 221 HD1 PHE 27 1HD PHE 27 6.196 0.573 3.409 222 HD2 PHE 27 2HD PHE 27 2.086 -0.017 4.379 223 HE1 PHE 27 1HE PHE 27 6.837 -1.000 5.148 224 HE2 PHE 27 2HE PHE 27 2.726 -1.589 6.125 225 HZ PHE 27 HZ PHE 27 5.108 -2.096 6.532 226 H CYS 28 H CYS 28 4.260 2.573 0.368 227 HA CYS 28 HA CYS 28 1.842 3.810 -0.832 228 1HB CYS 28 2HB CYS 28 4.186 4.730 0.441 229 2HB CYS 28 1HB CYS 28 3.863 5.685 -0.915 230 H ARG 29 H ARG 29 1.693 3.796 -2.725 231 HA ARG 29 HA ARG 29 3.847 4.165 -4.697 232 1HB ARG 29 2HB ARG 29 3.488 1.712 -4.171 233 2HB ARG 29 1HB ARG 29 2.094 1.777 -5.233 234 1HG ARG 29 2HG ARG 29 4.913 2.771 -5.951 235 2HG ARG 29 1HG ARG 29 4.434 1.120 -6.167 236 1HD ARG 29 2HD ARG 29 3.159 3.460 -7.596 237 2HD ARG 29 1HD ARG 29 4.184 2.215 -8.287 238 HE ARG 29 HE ARG 29 1.491 1.669 -7.076 239 1HH1 ARG 29 2HH1 ARG 29 1.593 1.733 -9.937 240 2HH1 ARG 29 1HH1 ARG 29 1.872 0.108 -10.437 241 1HH2 ARG 29 1HH2 ARG 29 3.062 -0.703 -7.148 242 2HH2 ARG 29 2HH2 ARG 29 2.780 -1.377 -8.709 243 H LYS 30 H LYS 30 0.493 3.032 -5.357 244 HA LYS 30 HA LYS 30 0.162 4.376 -7.756 245 1HB LYS 30 2HB LYS 30 -1.662 3.365 -5.670 246 2HB LYS 30 1HB LYS 30 -2.400 4.640 -6.567 247 1HG LYS 30 2HG LYS 30 -1.071 2.198 -7.866 248 2HG LYS 30 1HG LYS 30 -2.774 2.276 -7.505 249 1HD LYS 30 2HD LYS 30 -1.256 4.079 -9.463 250 2HD LYS 30 1HD LYS 30 -2.367 2.802 -9.862 251 1HE LYS 30 2HE LYS 30 -3.820 4.579 -10.077 252 2HE LYS 30 1HE LYS 30 -4.107 4.196 -8.387 253 1HZ LYS 30 1HZ LYS 30 -1.877 5.945 -8.554 254 2HZ LYS 30 2HZ LYS 30 -3.369 6.253 -7.849 255 3HZ LYS 30 3HZ LYS 30 -3.112 6.586 -9.483 256 H THR 31 H THR 31 -0.072 5.909 -4.717 257 HA THR 31 HA THR 31 -0.713 8.611 -5.810 258 HB THR 31 HB THR 31 -0.858 7.428 -3.112 259 HG1 THR 31 1HG THR 31 -3.293 7.754 -4.243 260 1HG2 THR 31 1HG2 THR 31 -2.343 9.838 -4.379 261 2HG2 THR 31 2HG2 THR 31 -1.074 9.970 -3.174 262 3HG2 THR 31 3HG2 THR 31 -2.624 9.276 -2.727 263 H CYS 32 H CYS 32 1.608 6.722 -4.878 264 HA CYS 32 HA CYS 32 3.345 8.777 -3.616 265 1HB CYS 32 2HB CYS 32 3.631 5.820 -3.671 266 2HB CYS 32 1HB CYS 32 4.345 6.954 -2.565 267 H GLY 33 H GLY 33 5.472 8.929 -4.058 268 1HA GLY 33 2HA GLY 33 6.187 8.345 -6.913 269 2HA GLY 33 1HA GLY 33 6.729 9.774 -6.042 270 H THR 34 H THR 34 6.562 6.523 -4.755 271 HA THR 34 HA THR 34 9.539 6.456 -4.656 272 HB THR 34 HB THR 34 8.984 6.647 -2.363 273 HG1 THR 34 1HG THR 34 9.660 4.652 -1.873 274 1HG2 THR 34 1HG2 THR 34 6.313 5.369 -3.112 275 2HG2 THR 34 2HG2 THR 34 6.622 6.814 -2.153 276 3HG2 THR 34 3HG2 THR 34 6.882 5.217 -1.476 277 1HN ABA 35 HN ABA 35 7.570 3.791 -3.664 278 HA ABA 35 HA ABA 35 7.435 2.432 -6.206 279 1HB ABA 35 1HB ABA 35 9.497 1.371 -4.235 280 2HB ABA 35 2HB ABA 35 9.955 2.349 -5.625 281 1HG ABA 35 1HG ABA 35 10.219 -0.041 -6.181 282 2HG ABA 35 2HG ABA 35 8.894 0.617 -7.132 283 3HG ABA 35 3HG ABA 35 8.554 -0.361 -5.711 Start of MODEL 17 1 1H ARG 1 1H ARG 1 -5.720 10.578 6.698 2 2H ARG 1 2H ARG 1 -4.078 10.978 6.669 3 3H ARG 1 3H ARG 1 -4.694 9.819 5.569 4 HA ARG 1 HA ARG 1 -5.040 11.448 4.070 5 1HB ARG 1 2HB ARG 1 -7.284 11.675 5.561 6 2HB ARG 1 1HB ARG 1 -6.486 13.056 6.254 7 1HG ARG 1 2HG ARG 1 -7.469 14.233 4.611 8 2HG ARG 1 1HG ARG 1 -6.135 13.710 3.637 9 1HD ARG 1 2HD ARG 1 -8.683 13.460 2.815 10 2HD ARG 1 1HD ARG 1 -7.485 12.276 2.342 11 HE ARG 1 HE ARG 1 -8.389 10.779 4.154 12 1HH1 ARG 1 2HH2 ARG 1 -10.424 11.264 2.141 13 2HH1 ARG 1 1HH2 ARG 1 -11.858 11.646 3.026 14 1HH2 ARG 1 2HH1 ARG 1 -9.823 12.310 5.902 15 2HH2 ARG 1 1HH1 ARG 1 -11.474 12.257 5.412 16 H SER 2 H SER 2 -2.748 11.202 5.198 17 HA SER 2 HA SER 2 -1.507 13.735 5.057 18 1HB SER 2 2HB SER 2 -0.630 13.179 7.652 19 2HB SER 2 1HB SER 2 -2.018 14.234 7.352 20 HG SER 2 HG SER 2 -2.013 11.920 8.579 21 1HN ABA 3 HN ABA 3 0.970 12.904 6.180 22 HA ABA 3 HA ABA 3 1.586 10.634 4.438 23 1HB ABA 3 1HB ABA 3 3.533 11.924 4.423 24 2HB ABA 3 2HB ABA 3 3.904 11.113 5.931 25 1HG ABA 3 1HG ABA 3 2.618 13.847 5.612 26 2HG ABA 3 2HG ABA 3 4.202 13.481 6.260 27 3HG ABA 3 3HG ABA 3 2.778 13.013 7.169 28 H ILE 4 H ILE 4 3.111 8.879 5.760 29 HA ILE 4 HA ILE 4 1.682 8.228 8.284 30 HB ILE 4 HB ILE 4 0.885 6.573 6.944 31 1HG1 ILE 4 2HG1 ILE 4 3.017 5.485 8.334 32 2HG1 ILE 4 1HG1 ILE 4 1.753 4.599 7.539 33 1HG2 ILE 4 1HG2 ILE 4 1.398 7.406 4.827 34 2HG2 ILE 4 2HG2 ILE 4 1.944 5.738 4.775 35 3HG2 ILE 4 3HG2 ILE 4 3.104 7.033 4.945 36 1HD1 ILE 4 1HD1 ILE 4 3.090 3.929 5.780 37 2HD1 ILE 4 2HD1 ILE 4 4.358 4.134 6.982 38 3HD1 ILE 4 3HD1 ILE 4 4.067 5.364 5.780 39 H ASP 5 H ASP 5 4.400 6.786 6.699 40 HA ASP 5 HA ASP 5 6.312 7.910 8.638 41 1HB ASP 5 2HB ASP 5 6.189 5.969 9.858 42 2HB ASP 5 1HB ASP 5 5.272 5.138 8.639 43 H THR 6 H THR 6 6.888 5.227 6.498 44 HA THR 6 HA THR 6 9.170 5.375 5.414 45 HB THR 6 HB THR 6 7.669 3.700 4.672 46 HG1 THR 6 1HG THR 6 8.347 3.746 2.673 47 1HG2 THR 6 1HG2 THR 6 5.719 5.884 4.452 48 2HG2 THR 6 2HG2 THR 6 5.443 4.154 4.476 49 3HG2 THR 6 3HG2 THR 6 5.732 4.973 2.955 50 H ILE 7 H ILE 7 7.745 6.397 2.512 51 HA ILE 7 HA ILE 7 9.207 9.012 2.632 52 HB ILE 7 HB ILE 7 9.855 8.409 0.176 53 1HG1 ILE 7 2HG1 ILE 7 9.646 5.523 1.126 54 2HG1 ILE 7 1HG1 ILE 7 8.231 6.272 0.416 55 1HG2 ILE 7 1HG2 ILE 7 11.634 8.523 1.738 56 2HG2 ILE 7 2HG2 ILE 7 11.772 6.869 1.155 57 3HG2 ILE 7 3HG2 ILE 7 11.007 7.192 2.699 58 1HD1 ILE 7 1HD1 ILE 7 10.868 5.728 -0.908 59 2HD1 ILE 7 2HD1 ILE 7 9.804 6.991 -1.519 60 3HD1 ILE 7 3HD1 ILE 7 9.242 5.335 -1.438 61 HA PRO 8 HA PRO 8 5.005 9.412 0.575 62 1HB PRO 8 2HB PRO 8 3.387 10.237 2.583 63 2HB PRO 8 1HB PRO 8 3.699 8.515 2.330 64 1HG PRO 8 2HG PRO 8 5.077 10.369 4.317 65 2HG PRO 8 1HG PRO 8 4.479 8.722 4.583 66 1HD PRO 8 2HD PRO 8 7.103 9.284 4.089 67 2HD PRO 8 1HD PRO 8 6.291 7.771 3.642 68 H LYS 9 H LYS 9 6.149 11.121 -0.378 69 HA LYS 9 HA LYS 9 6.842 13.517 1.092 70 1HB LYS 9 2HB LYS 9 7.699 12.556 -1.279 71 2HB LYS 9 1HB LYS 9 6.445 13.622 -1.905 72 1HG LYS 9 2HG LYS 9 7.437 15.559 -0.960 73 2HG LYS 9 1HG LYS 9 8.448 14.649 0.137 74 1HD LYS 9 2HD LYS 9 10.138 14.451 -1.354 75 2HD LYS 9 1HD LYS 9 9.068 13.840 -2.605 76 1HE LYS 9 2HE LYS 9 8.411 16.146 -3.221 77 2HE LYS 9 1HE LYS 9 9.383 16.799 -1.908 78 1HZ LYS 9 1HZ LYS 9 11.026 15.116 -3.445 79 2HZ LYS 9 2HZ LYS 9 11.143 16.802 -3.268 80 3HZ LYS 9 3HZ LYS 9 10.205 16.136 -4.514 81 H SER 10 H SER 10 4.058 12.888 1.392 82 HA SER 10 HA SER 10 2.859 15.419 1.465 83 1HB SER 10 2HB SER 10 2.522 13.996 -1.174 84 2HB SER 10 1HB SER 10 1.020 14.655 -0.498 85 HG SER 10 HG SER 10 3.446 15.984 -0.965 86 H ARG 11 H ARG 11 0.523 13.175 0.348 87 HA ARG 11 HA ARG 11 0.093 12.209 3.074 88 1HB ARG 11 2HB ARG 11 -2.400 12.542 2.428 89 2HB ARG 11 1HB ARG 11 -1.482 13.921 2.972 90 1HG ARG 11 2HG ARG 11 -1.061 14.234 0.305 91 2HG ARG 11 1HG ARG 11 -2.470 13.202 0.206 92 1HD ARG 11 2HD ARG 11 -3.213 15.560 0.267 93 2HD ARG 11 1HD ARG 11 -3.651 14.817 1.804 94 HE ARG 11 HE ARG 11 -1.235 15.803 2.489 95 1HH1 ARG 11 1HH2 ARG 11 -3.792 17.276 2.843 96 2HH1 ARG 11 2HH2 ARG 11 -3.433 18.846 2.230 97 1HH2 ARG 11 2HH1 ARG 11 -0.522 17.593 0.602 98 2HH2 ARG 11 1HH1 ARG 11 -1.397 19.043 0.890 99 H CYS 12 H CYS 12 1.343 10.628 1.445 100 HA CYS 12 HA CYS 12 -0.645 8.831 0.226 101 1HB CYS 12 2HB CYS 12 0.982 8.176 -1.189 102 2HB CYS 12 1HB CYS 12 1.684 9.689 -0.803 103 H THR 13 H THR 13 -1.218 7.053 1.323 104 HA THR 13 HA THR 13 0.519 5.844 3.313 105 HB THR 13 HB THR 13 -0.885 6.315 5.118 106 HG1 THR 13 1HG THR 13 -3.359 6.583 4.338 107 1HG2 THR 13 1HG2 THR 13 -0.778 8.566 4.165 108 2HG2 THR 13 2HG2 THR 13 -2.371 8.308 4.879 109 3HG2 THR 13 3HG2 THR 13 -2.152 8.231 3.131 110 H ALA 14 H ALA 14 -0.254 3.664 3.817 111 HA ALA 14 HA ALA 14 -1.332 2.517 1.378 112 1HB ALA 14 1HB ALA 14 -1.221 0.360 2.999 113 2HB ALA 14 2HB ALA 14 -0.300 1.419 4.045 114 3HB ALA 14 3HB ALA 14 0.285 1.059 2.433 115 H PHE 15 H PHE 15 -2.706 4.190 3.774 116 HA PHE 15 HA PHE 15 -5.093 2.574 4.191 117 1HB PHE 15 2HB PHE 15 -4.714 5.307 5.321 118 2HB PHE 15 1HB PHE 15 -5.372 3.850 6.035 119 HD1 PHE 15 1HD PHE 15 -2.963 5.989 6.792 120 HD2 PHE 15 2HD PHE 15 -3.263 1.877 5.724 121 HE1 PHE 15 1HE PHE 15 -0.862 5.568 7.892 122 HE2 PHE 15 2HE PHE 15 -1.154 1.430 6.812 123 HZ PHE 15 HZ PHE 15 0.090 3.268 7.937 124 H GLN 16 H GLN 16 -3.707 4.486 1.984 125 HA GLN 16 HA GLN 16 -6.284 5.255 0.833 126 1HB GLN 16 2HB GLN 16 -4.570 7.476 0.403 127 2HB GLN 16 1HB GLN 16 -6.181 7.427 1.088 128 1HG GLN 16 2HG GLN 16 -5.221 6.860 3.307 129 2HG GLN 16 1HG GLN 16 -3.640 6.889 2.512 130 1HE2 GLN 16 1HE2 GLN 16 -4.767 9.143 0.796 131 2HE2 GLN 16 2HE2 GLN 16 -4.553 10.534 1.731 132 H CYS 17 H CYS 17 -2.902 5.941 0.300 133 HA CYS 17 HA CYS 17 -2.582 6.367 -2.322 134 1HB CYS 17 2HB CYS 17 -0.635 5.515 -0.482 135 2HB CYS 17 1HB CYS 17 -0.810 4.101 -1.409 136 H LYS 18 H LYS 18 -2.888 3.296 -1.004 137 HA LYS 18 HA LYS 18 -4.339 2.180 -3.173 138 1HB LYS 18 2HB LYS 18 -1.969 2.498 -4.189 139 2HB LYS 18 1HB LYS 18 -1.385 1.398 -2.994 140 1HG LYS 18 2HG LYS 18 -1.734 0.119 -5.074 141 2HG LYS 18 1HG LYS 18 -2.869 -0.378 -3.840 142 1HD LYS 18 2HD LYS 18 -4.040 -0.204 -5.923 143 2HD LYS 18 1HD LYS 18 -4.654 0.933 -4.754 144 1HE LYS 18 2HE LYS 18 -3.190 2.734 -5.878 145 2HE LYS 18 1HE LYS 18 -2.871 1.573 -7.169 146 1HZ LYS 18 1HZ LYS 18 -5.125 3.216 -6.784 147 2HZ LYS 18 2HZ LYS 18 -5.605 1.619 -6.594 148 3HZ LYS 18 3HZ LYS 18 -4.883 2.096 -8.052 149 H HIS 19 H HIS 19 -5.357 1.794 -0.992 150 HA HIS 19 HA HIS 19 -4.665 0.410 1.130 151 1HB HIS 19 2HB HIS 19 -7.103 -0.072 -0.633 152 2HB HIS 19 1HB HIS 19 -6.969 -0.679 0.997 153 HD1 HIS 19 1HD HIS 19 -7.370 0.970 2.882 154 HD2 HIS 19 2HD HIS 19 -7.250 2.725 -0.900 155 HE1 HIS 19 1HE HIS 19 -8.127 3.318 3.038 156 H SER 20 H SER 20 -6.084 -1.806 -1.307 157 HA SER 20 HA SER 20 -4.690 -3.978 -0.064 158 1HB SER 20 2HB SER 20 -6.019 -4.412 -2.727 159 2HB SER 20 1HB SER 20 -6.254 -5.274 -1.204 160 HG SER 20 HG SER 20 -7.991 -4.048 -1.042 161 H ALA 21 H ALA 21 -2.640 -2.468 -0.837 162 HA ALA 21 HA ALA 21 -1.304 -4.293 -2.708 163 1HB ALA 21 1HB ALA 21 -2.298 -2.324 -4.009 164 2HB ALA 21 2HB ALA 21 -0.569 -2.559 -4.187 165 3HB ALA 21 3HB ALA 21 -1.155 -1.304 -3.107 166 H LYS 22 H LYS 22 -1.346 -2.545 0.099 167 HA LYS 22 HA LYS 22 1.346 -1.671 0.143 168 1HB LYS 22 2HB LYS 22 1.041 -1.886 2.730 169 2HB LYS 22 1HB LYS 22 -0.289 -1.065 1.928 170 1HG LYS 22 2HG LYS 22 -1.630 -3.128 1.912 171 2HG LYS 22 1HG LYS 22 -0.292 -4.020 2.641 172 1HD LYS 22 2HD LYS 22 -0.529 -3.074 4.698 173 2HD LYS 22 1HD LYS 22 -1.246 -1.592 4.116 174 1HE LYS 22 2HE LYS 22 -3.031 -3.807 3.435 175 2HE LYS 22 1HE LYS 22 -2.541 -4.007 5.105 176 1HZ LYS 22 1HZ LYS 22 -4.013 -2.480 5.665 177 2HZ LYS 22 2HZ LYS 22 -4.437 -2.231 4.051 178 3HZ LYS 22 3HZ LYS 22 -3.217 -1.294 4.748 179 H TYR 23 H TYR 23 0.013 -4.796 0.432 180 HA TYR 23 HA TYR 23 2.533 -6.036 1.329 181 1HB TYR 23 2HB TYR 23 1.144 -8.180 0.861 182 2HB TYR 23 1HB TYR 23 0.573 -7.122 2.136 183 HD1 TYR 23 1HD TYR 23 -1.435 -5.766 1.838 184 HD2 TYR 23 2HD TYR 23 -0.108 -8.325 -1.292 185 HE1 TYR 23 1HE TYR 23 -3.597 -5.546 0.750 186 HE2 TYR 23 2HE TYR 23 -2.291 -8.096 -2.387 187 HH TYR 23 HH TYR 23 -4.174 -6.185 -2.317 188 H ARG 24 H ARG 24 1.535 -4.762 -1.446 189 HA ARG 24 HA ARG 24 2.966 -6.639 -3.186 190 1HB ARG 24 2HB ARG 24 0.766 -4.644 -3.560 191 2HB ARG 24 1HB ARG 24 1.791 -5.033 -4.918 192 1HG ARG 24 2HG ARG 24 1.118 -7.352 -4.852 193 2HG ARG 24 1HG ARG 24 0.549 -7.221 -3.207 194 1HD ARG 24 2HD ARG 24 -1.170 -7.269 -5.232 195 2HD ARG 24 1HD ARG 24 -1.468 -6.254 -3.819 196 HE ARG 24 HE ARG 24 -0.892 -4.307 -5.101 197 1HH1 ARG 24 2HH1 ARG 24 -2.609 -5.484 -7.059 198 2HH1 ARG 24 1HH1 ARG 24 -1.693 -5.589 -8.507 199 1HH2 ARG 24 1HH2 ARG 24 1.314 -5.127 -6.635 200 2HH2 ARG 24 2HH2 ARG 24 0.756 -5.318 -8.241 201 H LEU 25 H LEU 25 2.735 -3.102 -2.614 202 HA LEU 25 HA LEU 25 5.283 -2.868 -4.077 203 1HB LEU 25 2HB LEU 25 4.570 -0.290 -3.131 204 2HB LEU 25 1HB LEU 25 4.527 -0.969 -4.718 205 HG LEU 25 HG LEU 25 2.466 -0.077 -4.526 206 1HD1 LEU 25 1HD1 LEU 25 1.442 -2.686 -3.915 207 2HD1 LEU 25 2HD1 LEU 25 2.554 -2.540 -5.264 208 3HD1 LEU 25 3HD1 LEU 25 1.093 -1.545 -5.186 209 1HD2 LEU 25 1HD2 LEU 25 2.507 0.339 -2.162 210 2HD2 LEU 25 2HD2 LEU 25 2.251 -1.362 -1.831 211 3HD2 LEU 25 3HD2 LEU 25 0.984 -0.433 -2.616 212 H SER 26 H SER 26 3.840 -1.660 -1.121 213 HA SER 26 HA SER 26 5.650 -2.739 0.752 214 1HB SER 26 2HB SER 26 6.571 -0.071 -0.430 215 2HB SER 26 1HB SER 26 6.749 -0.317 1.308 216 HG SER 26 HG SER 26 7.646 -2.092 -0.712 217 H PHE 27 H PHE 27 4.115 0.305 -0.044 218 HA PHE 27 HA PHE 27 2.078 0.002 1.964 219 1HB PHE 27 2HB PHE 27 4.255 2.109 2.342 220 2HB PHE 27 1HB PHE 27 2.679 2.173 3.078 221 HD1 PHE 27 1HD PHE 27 2.002 0.001 4.468 222 HD2 PHE 27 2HD PHE 27 6.006 1.020 3.421 223 HE1 PHE 27 1HE PHE 27 2.827 -1.477 6.208 224 HE2 PHE 27 2HE PHE 27 6.843 -0.457 5.165 225 HZ PHE 27 HZ PHE 27 5.263 -1.719 6.588 226 H CYS 28 H CYS 28 3.912 2.449 0.463 227 HA CYS 28 HA CYS 28 1.652 3.869 -0.788 228 1HB CYS 28 2HB CYS 28 4.275 4.501 0.397 229 2HB CYS 28 1HB CYS 28 3.950 5.425 -0.985 230 H ARG 29 H ARG 29 1.908 4.519 -2.928 231 HA ARG 29 HA ARG 29 4.040 3.909 -4.654 232 1HB ARG 29 2HB ARG 29 2.820 1.659 -3.904 233 2HB ARG 29 1HB ARG 29 1.849 1.999 -5.281 234 1HG ARG 29 2HG ARG 29 4.616 2.444 -6.033 235 2HG ARG 29 1HG ARG 29 4.628 0.999 -5.098 236 1HD ARG 29 2HD ARG 29 4.291 0.630 -7.562 237 2HD ARG 29 1HD ARG 29 2.925 0.004 -6.656 238 HE ARG 29 HE ARG 29 1.696 2.098 -7.240 239 1HH1 ARG 29 1HH2 ARG 29 2.638 0.831 -9.792 240 2HH1 ARG 29 2HH2 ARG 29 3.318 2.155 -10.658 241 1HH2 ARG 29 2HH1 ARG 29 3.481 4.094 -7.679 242 2HH2 ARG 29 1HH1 ARG 29 3.832 4.157 -9.353 243 H LYS 30 H LYS 30 0.505 3.624 -5.016 244 HA LYS 30 HA LYS 30 0.605 4.975 -7.632 245 1HB LYS 30 2HB LYS 30 -1.311 3.534 -7.218 246 2HB LYS 30 1HB LYS 30 -1.698 4.374 -5.727 247 1HG LYS 30 2HG LYS 30 -3.253 4.897 -7.681 248 2HG LYS 30 1HG LYS 30 -2.564 6.296 -6.904 249 1HD LYS 30 2HD LYS 30 -1.047 6.711 -8.725 250 2HD LYS 30 1HD LYS 30 -1.245 5.096 -9.378 251 1HE LYS 30 2HE LYS 30 -3.388 5.575 -10.331 252 2HE LYS 30 1HE LYS 30 -3.697 6.910 -9.242 253 1HZ LYS 30 1HZ LYS 30 -2.640 7.026 -11.837 254 2HZ LYS 30 2HZ LYS 30 -1.423 7.545 -10.770 255 3HZ LYS 30 3HZ LYS 30 -2.943 8.303 -10.778 256 H THR 31 H THR 31 -1.206 6.252 -4.768 257 HA THR 31 HA THR 31 -0.976 8.985 -5.586 258 HB THR 31 HB THR 31 -1.210 7.812 -2.813 259 HG1 THR 31 1HG THR 31 -2.783 7.760 -5.092 260 1HG2 THR 31 1HG2 THR 31 -2.873 9.769 -2.519 261 2HG2 THR 31 2HG2 THR 31 -2.500 10.330 -4.141 262 3HG2 THR 31 3HG2 THR 31 -1.272 10.377 -2.890 263 H CYS 32 H CYS 32 1.200 6.914 -4.445 264 HA CYS 32 HA CYS 32 3.114 8.809 -3.270 265 1HB CYS 32 2HB CYS 32 3.498 5.902 -3.592 266 2HB CYS 32 1HB CYS 32 4.070 6.991 -2.365 267 H GLY 33 H GLY 33 2.616 7.317 -6.267 268 1HA GLY 33 2HA GLY 33 4.103 6.858 -8.063 269 2HA GLY 33 1HA GLY 33 4.329 8.592 -7.881 270 H THR 34 H THR 34 5.335 6.246 -5.579 271 HA THR 34 HA THR 34 8.155 7.084 -6.006 272 HB THR 34 HB THR 34 6.914 7.250 -3.753 273 HG1 THR 34 1HG THR 34 9.451 6.518 -4.353 274 1HG2 THR 34 1HG2 THR 34 6.988 5.315 -2.279 275 2HG2 THR 34 2HG2 THR 34 7.591 4.290 -3.558 276 3HG2 THR 34 3HG2 THR 34 5.947 4.927 -3.632 277 1HN ABA 35 HN ABA 35 6.374 4.065 -5.644 278 HA ABA 35 HA ABA 35 8.598 2.673 -7.079 279 1HB ABA 35 1HB ABA 35 7.441 0.700 -5.436 280 2HB ABA 35 2HB ABA 35 7.362 2.118 -4.416 281 1HG ABA 35 1HG ABA 35 9.506 1.256 -3.929 282 2HG ABA 35 2HG ABA 35 9.888 2.463 -5.151 283 3HG ABA 35 3HG ABA 35 9.793 0.766 -5.590 Start of MODEL 18 1 1H ARG 1 1H ARG 1 5.373 6.023 7.226 2 2H ARG 1 2H ARG 1 5.807 5.798 8.840 3 3H ARG 1 3H ARG 1 4.959 7.186 8.367 4 HA ARG 1 HA ARG 1 3.446 4.978 7.542 5 1HB ARG 1 2HB ARG 1 4.921 3.987 9.571 6 2HB ARG 1 1HB ARG 1 3.795 4.896 10.559 7 1HG ARG 1 2HG ARG 1 1.901 3.684 9.815 8 2HG ARG 1 1HG ARG 1 2.706 3.089 8.382 9 1HD ARG 1 2HD ARG 1 2.999 2.087 11.208 10 2HD ARG 1 1HD ARG 1 2.603 1.179 9.767 11 HE ARG 1 HE ARG 1 5.060 1.967 9.075 12 1HH1 ARG 1 2HH2 ARG 1 5.506 2.728 11.927 13 2HH1 ARG 1 1HH2 ARG 1 6.231 1.338 12.657 14 1HH2 ARG 1 2HH1 ARG 1 5.182 -0.634 9.862 15 2HH2 ARG 1 1HH1 ARG 1 6.037 -0.753 11.356 16 H SER 2 H SER 2 2.627 7.150 6.928 17 HA SER 2 HA SER 2 0.383 7.955 8.346 18 1HB SER 2 2HB SER 2 1.951 9.006 10.059 19 2HB SER 2 1HB SER 2 2.891 9.771 8.774 20 HG SER 2 HG SER 2 0.708 10.709 9.971 21 1HN ABA 3 HN ABA 3 0.714 10.684 7.344 22 HA ABA 3 HA ABA 3 -0.084 10.487 4.587 23 1HB ABA 3 1HB ABA 3 -0.589 12.448 5.811 24 2HB ABA 3 2HB ABA 3 0.561 12.933 4.570 25 1HG ABA 3 1HG ABA 3 1.839 12.249 7.195 26 2HG ABA 3 2HG ABA 3 0.799 13.652 7.204 27 3HG ABA 3 3HG ABA 3 2.141 13.571 6.082 28 H ILE 4 H ILE 4 2.950 10.573 6.029 29 HA ILE 4 HA ILE 4 4.399 11.029 3.601 30 HB ILE 4 HB ILE 4 6.237 11.246 5.065 31 1HG1 ILE 4 2HG1 ILE 4 6.101 10.239 7.500 32 2HG1 ILE 4 1HG1 ILE 4 4.786 9.263 6.883 33 1HG2 ILE 4 1HG2 ILE 4 4.076 11.710 7.120 34 2HG2 ILE 4 2HG2 ILE 4 4.200 12.720 5.685 35 3HG2 ILE 4 3HG2 ILE 4 5.539 12.627 6.829 36 1HD1 ILE 4 1HD1 ILE 4 6.947 9.101 4.987 37 2HD1 ILE 4 2HD1 ILE 4 6.328 7.829 6.005 38 3HD1 ILE 4 3HD1 ILE 4 7.621 8.862 6.582 39 H ASP 5 H ASP 5 3.294 8.633 5.487 40 HA ASP 5 HA ASP 5 3.301 6.243 5.562 41 1HB ASP 5 2HB ASP 5 2.003 6.671 3.726 42 2HB ASP 5 1HB ASP 5 3.342 6.848 2.628 43 H THR 6 H THR 6 5.328 6.612 2.757 44 HA THR 6 HA THR 6 7.344 4.816 4.008 45 HB THR 6 HB THR 6 8.042 4.990 1.291 46 HG1 THR 6 1HG THR 6 5.233 5.167 1.522 47 1HG2 THR 6 1HG2 THR 6 6.112 3.208 2.779 48 2HG2 THR 6 2HG2 THR 6 7.620 2.780 1.996 49 3HG2 THR 6 3HG2 THR 6 6.194 3.085 1.024 50 H ILE 7 H ILE 7 7.646 7.109 1.461 51 HA ILE 7 HA ILE 7 9.839 8.491 2.912 52 HB ILE 7 HB ILE 7 9.818 8.912 -0.021 53 1HG1 ILE 7 2HG1 ILE 7 8.845 6.509 -0.050 54 2HG1 ILE 7 1HG1 ILE 7 10.378 6.706 -0.833 55 1HG2 ILE 7 1HG2 ILE 7 11.793 7.841 1.987 56 2HG2 ILE 7 2HG2 ILE 7 11.743 9.426 1.223 57 3HG2 ILE 7 3HG2 ILE 7 12.152 8.000 0.272 58 1HD1 ILE 7 1HD1 ILE 7 10.358 5.879 2.089 59 2HD1 ILE 7 2HD1 ILE 7 11.596 5.628 0.876 60 3HD1 ILE 7 3HD1 ILE 7 10.130 4.682 0.820 61 HA PRO 8 HA PRO 8 8.212 11.899 0.179 62 1HB PRO 8 2HB PRO 8 5.387 11.577 -0.574 63 2HB PRO 8 1HB PRO 8 6.767 11.791 -1.646 64 1HG PRO 8 2HG PRO 8 5.311 9.422 -1.169 65 2HG PRO 8 1HG PRO 8 6.867 9.518 -2.000 66 1HD PRO 8 2HD PRO 8 6.232 8.509 0.706 67 2HD PRO 8 1HD PRO 8 7.700 8.273 -0.274 68 H LYS 9 H LYS 9 7.828 13.545 1.415 69 HA LYS 9 HA LYS 9 5.957 13.317 3.679 70 1HB LYS 9 2HB LYS 9 8.327 14.417 3.682 71 2HB LYS 9 1HB LYS 9 7.585 15.762 2.823 72 1HG LYS 9 2HG LYS 9 7.099 16.609 4.879 73 2HG LYS 9 1HG LYS 9 5.787 15.468 4.827 74 1HD LYS 9 2HD LYS 9 6.559 14.517 6.716 75 2HD LYS 9 1HD LYS 9 7.883 13.857 5.796 76 1HE LYS 9 2HE LYS 9 7.805 16.381 7.501 77 2HE LYS 9 1HE LYS 9 8.897 15.016 7.653 78 1HZ LYS 9 1HZ LYS 9 10.315 15.985 6.279 79 2HZ LYS 9 2HZ LYS 9 9.327 17.366 6.206 80 3HZ LYS 9 3HZ LYS 9 9.137 16.105 5.073 81 H SER 10 H SER 10 4.396 12.935 1.912 82 HA SER 10 HA SER 10 3.056 15.445 1.062 83 1HB SER 10 2HB SER 10 4.242 13.455 -0.648 84 2HB SER 10 1HB SER 10 2.535 13.099 -0.769 85 HG SER 10 HG SER 10 3.912 15.136 -1.784 86 H ARG 11 H ARG 11 1.002 13.292 0.055 87 HA ARG 11 HA ARG 11 -0.155 12.418 2.600 88 1HB ARG 11 2HB ARG 11 -2.341 13.158 1.541 89 2HB ARG 11 1HB ARG 11 -1.366 14.473 2.173 90 1HG ARG 11 2HG ARG 11 -0.564 13.907 -0.581 91 2HG ARG 11 1HG ARG 11 -2.292 13.864 -0.527 92 1HD ARG 11 2HD ARG 11 -1.488 16.175 -1.005 93 2HD ARG 11 1HD ARG 11 -2.299 16.167 0.559 94 HE ARG 11 HE ARG 11 0.116 15.839 1.517 95 1HH1 ARG 11 1HH2 ARG 11 -0.567 18.572 1.046 96 2HH1 ARG 11 2HH2 ARG 11 0.659 19.226 0.025 97 1HH2 ARG 11 2HH1 ARG 11 1.686 15.901 -0.851 98 2HH2 ARG 11 1HH1 ARG 11 2.091 17.538 -1.103 99 H CYS 12 H CYS 12 0.932 10.613 1.669 100 HA CYS 12 HA CYS 12 -0.840 9.075 -0.115 101 1HB CYS 12 2HB CYS 12 0.802 8.414 -1.571 102 2HB CYS 12 1HB CYS 12 1.491 9.949 -1.238 103 H THR 13 H THR 13 -1.140 6.999 0.728 104 HA THR 13 HA THR 13 0.803 5.907 2.481 105 HB THR 13 HB THR 13 -0.229 6.257 4.478 106 HG1 THR 13 1HG THR 13 -2.813 6.546 4.066 107 1HG2 THR 13 1HG2 THR 13 -0.400 8.555 3.955 108 2HG2 THR 13 2HG2 THR 13 -2.001 8.176 4.579 109 3HG2 THR 13 3HG2 THR 13 -1.731 8.309 2.850 110 H ALA 14 H ALA 14 0.238 3.780 3.199 111 HA ALA 14 HA ALA 14 -1.115 2.435 1.009 112 1HB ALA 14 1HB ALA 14 -0.564 0.708 3.353 113 2HB ALA 14 2HB ALA 14 0.821 1.726 2.993 114 3HB ALA 14 3HB ALA 14 0.142 0.684 1.740 115 H PHE 15 H PHE 15 -2.294 4.188 3.358 116 HA PHE 15 HA PHE 15 -4.577 2.567 4.147 117 1HB PHE 15 2HB PHE 15 -3.945 5.262 5.291 118 2HB PHE 15 1HB PHE 15 -4.510 3.798 6.066 119 HD1 PHE 15 1HD PHE 15 -2.644 1.752 5.539 120 HD2 PHE 15 2HD PHE 15 -1.820 5.867 6.222 121 HE1 PHE 15 1HE PHE 15 -0.351 1.193 6.155 122 HE2 PHE 15 2HE PHE 15 0.453 5.342 6.832 123 HZ PHE 15 HZ PHE 15 1.231 2.973 6.805 124 H GLN 16 H GLN 16 -3.442 4.477 1.806 125 HA GLN 16 HA GLN 16 -6.117 5.278 0.953 126 1HB GLN 16 2HB GLN 16 -4.395 7.552 0.363 127 2HB GLN 16 1HB GLN 16 -5.922 7.488 1.220 128 1HG GLN 16 2HG GLN 16 -4.621 6.675 3.239 129 2HG GLN 16 1HG GLN 16 -3.174 7.033 2.277 130 1HE2 GLN 16 1HE2 GLN 16 -6.019 8.293 3.856 131 2HE2 GLN 16 2HE2 GLN 16 -5.477 9.911 3.921 132 H CYS 17 H CYS 17 -2.792 5.950 0.073 133 HA CYS 17 HA CYS 17 -2.696 6.368 -2.551 134 1HB CYS 17 2HB CYS 17 -0.644 5.440 -0.848 135 2HB CYS 17 1HB CYS 17 -0.881 4.070 -1.838 136 H LYS 18 H LYS 18 -2.692 3.282 -1.228 137 HA LYS 18 HA LYS 18 -4.503 2.151 -3.165 138 1HB LYS 18 2HB LYS 18 -2.421 2.444 -4.523 139 2HB LYS 18 1HB LYS 18 -1.515 1.547 -3.339 140 1HG LYS 18 2HG LYS 18 -2.005 0.079 -5.295 141 2HG LYS 18 1HG LYS 18 -2.714 -0.500 -3.826 142 1HD LYS 18 2HD LYS 18 -4.401 -0.735 -5.543 143 2HD LYS 18 1HD LYS 18 -4.919 0.460 -4.384 144 1HE LYS 18 2HE LYS 18 -4.385 2.315 -5.884 145 2HE LYS 18 1HE LYS 18 -3.556 1.252 -7.007 146 1HZ LYS 18 1HZ LYS 18 -6.168 0.270 -6.674 147 2HZ LYS 18 2HZ LYS 18 -5.507 0.960 -8.075 148 3HZ LYS 18 3HZ LYS 18 -6.271 1.940 -6.920 149 H HIS 19 H HIS 19 -5.289 1.794 -0.924 150 HA HIS 19 HA HIS 19 -4.418 0.459 1.172 151 1HB HIS 19 2HB HIS 19 -6.991 -0.057 -0.372 152 2HB HIS 19 1HB HIS 19 -6.728 -0.630 1.251 153 HD1 HIS 19 1HD HIS 19 -6.911 1.077 3.133 154 HD2 HIS 19 2HD HIS 19 -7.250 2.742 -0.677 155 HE1 HIS 19 1HE HIS 19 -7.689 3.416 3.316 156 H SER 20 H SER 20 -6.084 -1.861 -0.978 157 HA SER 20 HA SER 20 -4.686 -4.018 0.265 158 1HB SER 20 2HB SER 20 -6.204 -4.469 -2.301 159 2HB SER 20 1HB SER 20 -6.344 -5.305 -0.746 160 HG SER 20 HG SER 20 -7.999 -3.989 -0.412 161 H ALA 21 H ALA 21 -2.598 -2.620 -0.687 162 HA ALA 21 HA ALA 21 -1.428 -4.558 -2.548 163 1HB ALA 21 1HB ALA 21 -2.433 -2.600 -3.889 164 2HB ALA 21 2HB ALA 21 -0.717 -2.898 -4.139 165 3HB ALA 21 3HB ALA 21 -1.221 -1.594 -3.082 166 H LYS 22 H LYS 22 -1.288 -2.748 0.210 167 HA LYS 22 HA LYS 22 1.404 -1.886 0.112 168 1HB LYS 22 2HB LYS 22 1.228 -2.036 2.669 169 2HB LYS 22 1HB LYS 22 -0.130 -1.208 1.913 170 1HG LYS 22 2HG LYS 22 -1.559 -3.175 2.063 171 2HG LYS 22 1HG LYS 22 -0.216 -4.126 2.713 172 1HD LYS 22 2HD LYS 22 -0.135 -2.985 4.692 173 2HD LYS 22 1HD LYS 22 -0.933 -1.556 4.045 174 1HE LYS 22 2HE LYS 22 -3.018 -3.213 3.799 175 2HE LYS 22 1HE LYS 22 -2.160 -4.142 5.024 176 1HZ LYS 22 1HZ LYS 22 -3.709 -1.829 5.393 177 2HZ LYS 22 2HZ LYS 22 -2.111 -1.414 5.753 178 3HZ LYS 22 3HZ LYS 22 -2.846 -2.698 6.565 179 H TYR 23 H TYR 23 0.093 -4.982 0.443 180 HA TYR 23 HA TYR 23 2.614 -6.186 1.405 181 1HB TYR 23 2HB TYR 23 1.175 -8.343 1.013 182 2HB TYR 23 1HB TYR 23 0.691 -7.245 2.288 183 HD1 TYR 23 1HD TYR 23 -0.246 -8.575 -1.017 184 HD2 TYR 23 2HD TYR 23 -1.283 -5.791 2.034 185 HE1 TYR 23 1HE TYR 23 -2.484 -8.323 -1.984 186 HE2 TYR 23 2HE TYR 23 -3.492 -5.544 1.067 187 HH TYR 23 HH TYR 23 -4.261 -6.392 -1.968 188 H ARG 24 H ARG 24 1.556 -4.969 -1.360 189 HA ARG 24 HA ARG 24 3.026 -6.848 -3.076 190 1HB ARG 24 2HB ARG 24 0.729 -4.961 -3.492 191 2HB ARG 24 1HB ARG 24 1.720 -5.452 -4.846 192 1HG ARG 24 2HG ARG 24 1.095 -7.757 -4.582 193 2HG ARG 24 1HG ARG 24 0.669 -7.548 -2.904 194 1HD ARG 24 2HD ARG 24 -1.192 -7.791 -4.821 195 2HD ARG 24 1HD ARG 24 -1.464 -6.802 -3.392 196 HE ARG 24 HE ARG 24 -1.109 -4.809 -4.708 197 1HH1 ARG 24 2HH1 ARG 24 -2.853 -6.459 -6.408 198 2HH1 ARG 24 1HH1 ARG 24 -2.124 -6.405 -7.966 199 1HH2 ARG 24 1HH2 ARG 24 0.904 -5.175 -6.522 200 2HH2 ARG 24 2HH2 ARG 24 0.205 -5.578 -8.031 201 H LEU 25 H LEU 25 2.597 -3.313 -2.567 202 HA LEU 25 HA LEU 25 5.091 -2.955 -4.085 203 1HB LEU 25 2HB LEU 25 4.271 -0.452 -2.901 204 2HB LEU 25 1HB LEU 25 4.340 -0.995 -4.537 205 HG LEU 25 HG LEU 25 2.236 -0.229 -4.425 206 1HD1 LEU 25 1HD1 LEU 25 2.467 -2.668 -5.279 207 2HD1 LEU 25 2HD1 LEU 25 0.923 -1.814 -5.176 208 3HD1 LEU 25 3HD1 LEU 25 1.359 -2.980 -3.957 209 1HD2 LEU 25 1HD2 LEU 25 2.124 -1.562 -1.786 210 2HD2 LEU 25 2HD2 LEU 25 0.711 -0.847 -2.553 211 3HD2 LEU 25 3HD2 LEU 25 2.100 0.149 -2.141 212 H SER 26 H SER 26 3.795 -1.733 -1.067 213 HA SER 26 HA SER 26 5.528 -2.955 0.790 214 1HB SER 26 2HB SER 26 6.522 -0.198 -0.168 215 2HB SER 26 1HB SER 26 6.831 -0.762 1.460 216 HG SER 26 HG SER 26 7.426 -2.517 -0.645 217 H PHE 27 H PHE 27 4.103 0.108 -0.091 218 HA PHE 27 HA PHE 27 2.103 0.016 1.939 219 1HB PHE 27 2HB PHE 27 4.487 1.902 2.277 220 2HB PHE 27 1HB PHE 27 2.905 2.219 2.927 221 HD1 PHE 27 1HD PHE 27 1.894 -0.046 4.195 222 HD2 PHE 27 2HD PHE 27 5.986 1.055 3.807 223 HE1 PHE 27 1HE PHE 27 2.445 -1.425 6.114 224 HE2 PHE 27 2HE PHE 27 6.557 -0.315 5.723 225 HZ PHE 27 HZ PHE 27 4.785 -1.575 6.922 226 H CYS 28 H CYS 28 3.824 2.864 0.785 227 HA CYS 28 HA CYS 28 1.493 3.868 -0.646 228 1HB CYS 28 2HB CYS 28 4.114 4.838 0.168 229 2HB CYS 28 1HB CYS 28 3.640 5.508 -1.315 230 H ARG 29 H ARG 29 1.446 4.422 -2.801 231 HA ARG 29 HA ARG 29 3.444 3.810 -4.734 232 1HB ARG 29 2HB ARG 29 2.431 1.590 -3.819 233 2HB ARG 29 1HB ARG 29 1.203 1.835 -5.023 234 1HG ARG 29 2HG ARG 29 4.106 2.316 -5.786 235 2HG ARG 29 1HG ARG 29 3.644 0.670 -5.586 236 1HD ARG 29 2HD ARG 29 2.232 2.643 -7.396 237 2HD ARG 29 1HD ARG 29 3.460 1.474 -7.885 238 HE ARG 29 HE ARG 29 1.660 -0.015 -6.444 239 1HH1 ARG 29 2HH1 ARG 29 2.069 1.596 -9.341 240 2HH1 ARG 29 1HH1 ARG 29 0.635 1.119 -10.153 241 1HH2 ARG 29 1HH2 ARG 29 -0.493 -0.663 -7.262 242 2HH2 ARG 29 2HH2 ARG 29 -0.871 -0.247 -8.890 243 H LYS 30 H LYS 30 0.126 3.066 -5.541 244 HA LYS 30 HA LYS 30 -0.152 4.456 -7.858 245 1HB LYS 30 2HB LYS 30 -2.016 3.173 -6.985 246 2HB LYS 30 1HB LYS 30 -2.140 4.240 -5.605 247 1HG LYS 30 2HG LYS 30 -3.968 4.664 -7.190 248 2HG LYS 30 1HG LYS 30 -2.953 6.054 -6.900 249 1HD LYS 30 2HD LYS 30 -1.757 4.729 -9.167 250 2HD LYS 30 1HD LYS 30 -3.463 4.549 -9.443 251 1HE LYS 30 2HE LYS 30 -1.768 7.035 -9.476 252 2HE LYS 30 1HE LYS 30 -3.086 6.568 -10.521 253 1HZ LYS 30 1HZ LYS 30 -3.165 8.263 -8.300 254 2HZ LYS 30 2HZ LYS 30 -4.161 6.944 -7.939 255 3HZ LYS 30 3HZ LYS 30 -4.420 7.857 -9.352 256 H THR 31 H THR 31 -0.898 6.117 -4.879 257 HA THR 31 HA THR 31 -1.077 8.813 -6.055 258 HB THR 31 HB THR 31 -1.217 7.832 -3.236 259 HG1 THR 31 1HG THR 31 -3.581 7.706 -3.988 260 1HG2 THR 31 1HG2 THR 31 -3.304 9.819 -4.080 261 2HG2 THR 31 2HG2 THR 31 -1.691 10.480 -4.326 262 3HG2 THR 31 3HG2 THR 31 -2.177 9.937 -2.737 263 H CYS 32 H CYS 32 1.126 6.853 -4.974 264 HA CYS 32 HA CYS 32 3.071 8.804 -3.918 265 1HB CYS 32 2HB CYS 32 3.298 5.802 -3.910 266 2HB CYS 32 1HB CYS 32 3.956 6.991 -2.842 267 H GLY 33 H GLY 33 3.842 5.857 -5.686 268 1HA GLY 33 2HA GLY 33 4.664 5.860 -8.032 269 2HA GLY 33 1HA GLY 33 5.188 7.531 -7.801 270 H THR 34 H THR 34 5.797 6.026 -5.030 271 HA THR 34 HA THR 34 8.677 5.932 -5.436 272 HB THR 34 HB THR 34 7.426 6.522 -3.297 273 HG1 THR 34 1HG THR 34 9.191 4.405 -2.767 274 1HG2 THR 34 1HG2 THR 34 6.945 4.656 -1.698 275 2HG2 THR 34 2HG2 THR 34 7.152 3.483 -2.987 276 3HG2 THR 34 3HG2 THR 34 5.836 4.630 -3.048 277 1HN ABA 35 HN ABA 35 6.107 3.809 -5.583 278 HA ABA 35 HA ABA 35 7.826 1.514 -6.396 279 1HB ABA 35 1HB ABA 35 6.004 0.071 -5.200 280 2HB ABA 35 2HB ABA 35 5.532 1.545 -4.369 281 1HG ABA 35 1HG ABA 35 7.191 1.176 -2.854 282 2HG ABA 35 2HG ABA 35 8.387 1.336 -4.129 283 3HG ABA 35 3HG ABA 35 7.714 -0.241 -3.747 Start of MODEL 19 1 1H ARG 1 1H ARG 1 -2.712 5.861 8.611 2 2H ARG 1 2H ARG 1 -2.949 6.713 10.068 3 3H ARG 1 3H ARG 1 -1.388 6.463 9.482 4 HA ARG 1 HA ARG 1 -2.756 7.792 7.428 5 1HB ARG 1 2HB ARG 1 -4.049 8.495 9.845 6 2HB ARG 1 1HB ARG 1 -2.710 9.612 9.838 7 1HG ARG 1 2HG ARG 1 -4.165 10.914 8.643 8 2HG ARG 1 1HG ARG 1 -3.530 10.021 7.286 9 1HD ARG 1 2HD ARG 1 -5.559 8.311 7.874 10 2HD ARG 1 1HD ARG 1 -6.207 9.720 8.684 11 HE ARG 1 HE ARG 1 -5.342 9.896 5.805 12 1HH1 ARG 1 2HH2 ARG 1 -6.903 11.705 7.884 13 2HH1 ARG 1 1HH2 ARG 1 -8.443 11.796 7.101 14 1HH2 ARG 1 2HH1 ARG 1 -7.353 9.225 4.853 15 2HH2 ARG 1 1HH1 ARG 1 -8.736 10.213 5.174 16 H SER 2 H SER 2 -0.712 7.681 6.525 17 HA SER 2 HA SER 2 1.324 9.219 8.024 18 1HB SER 2 2HB SER 2 1.901 6.721 8.186 19 2HB SER 2 1HB SER 2 1.987 6.682 6.416 20 HG SER 2 HG SER 2 3.864 7.545 8.104 21 1HN ABA 3 HN ABA 3 1.110 10.990 6.782 22 HA ABA 3 HA ABA 3 0.652 11.316 4.065 23 1HB ABA 3 1HB ABA 3 0.774 13.291 5.113 24 2HB ABA 3 2HB ABA 3 2.380 13.334 4.444 25 1HG ABA 3 1HG ABA 3 1.505 12.977 7.315 26 2HG ABA 3 2HG ABA 3 2.856 13.872 6.665 27 3HG ABA 3 3HG ABA 3 2.976 12.137 6.831 28 H ILE 4 H ILE 4 3.434 10.221 5.508 29 HA ILE 4 HA ILE 4 4.976 10.196 2.947 30 HB ILE 4 HB ILE 4 6.456 11.236 4.430 31 1HG1 ILE 4 2HG1 ILE 4 7.472 9.004 3.785 32 2HG1 ILE 4 1HG1 ILE 4 8.225 9.941 5.042 33 1HG2 ILE 4 1HG2 ILE 4 6.556 10.759 6.923 34 2HG2 ILE 4 2HG2 ILE 4 5.160 9.721 6.731 35 3HG2 ILE 4 3HG2 ILE 4 5.032 11.432 6.384 36 1HD1 ILE 4 1HD1 ILE 4 6.179 7.977 6.025 37 2HD1 ILE 4 2HD1 ILE 4 7.757 8.360 6.655 38 3HD1 ILE 4 3HD1 ILE 4 7.599 7.304 5.275 39 H ASP 5 H ASP 5 3.875 8.085 5.532 40 HA ASP 5 HA ASP 5 3.806 5.798 5.778 41 1HB ASP 5 2HB ASP 5 2.757 6.492 3.306 42 2HB ASP 5 1HB ASP 5 3.962 5.359 2.797 43 H THR 6 H THR 6 5.655 5.823 2.833 44 HA THR 6 HA THR 6 7.982 4.650 4.247 45 HB THR 6 HB THR 6 8.525 4.218 1.554 46 HG1 THR 6 1HG THR 6 6.735 4.613 0.492 47 1HG2 THR 6 1HG2 THR 6 7.378 2.031 1.874 48 2HG2 THR 6 2HG2 THR 6 6.526 2.684 3.277 49 3HG2 THR 6 3HG2 THR 6 8.263 2.458 3.326 50 H ILE 7 H ILE 7 7.382 6.840 1.505 51 HA ILE 7 HA ILE 7 9.608 8.518 2.472 52 HB ILE 7 HB ILE 7 9.598 8.566 -0.434 53 1HG1 ILE 7 2HG1 ILE 7 9.955 5.736 0.716 54 2HG1 ILE 7 1HG1 ILE 7 8.510 6.199 -0.149 55 1HG2 ILE 7 1HG2 ILE 7 11.911 7.774 -0.053 56 2HG2 ILE 7 2HG2 ILE 7 11.491 7.328 1.596 57 3HG2 ILE 7 3HG2 ILE 7 11.489 9.021 1.114 58 1HD1 ILE 7 1HD1 ILE 7 11.201 5.676 -1.211 59 2HD1 ILE 7 2HD1 ILE 7 10.319 7.002 -1.959 60 3HD1 ILE 7 3HD1 ILE 7 9.614 5.400 -1.924 61 HA PRO 8 HA PRO 8 7.562 11.544 -0.411 62 1HB PRO 8 2HB PRO 8 4.955 10.973 -1.424 63 2HB PRO 8 1HB PRO 8 6.493 10.936 -2.273 64 1HG PRO 8 2HG PRO 8 4.842 8.702 -1.520 65 2HG PRO 8 1HG PRO 8 6.444 8.612 -2.227 66 1HD PRO 8 2HD PRO 8 5.641 8.265 0.625 67 2HD PRO 8 1HD PRO 8 7.084 7.689 -0.225 68 H LYS 9 H LYS 9 7.211 11.826 2.051 69 HA LYS 9 HA LYS 9 5.043 12.361 3.537 70 1HB LYS 9 2HB LYS 9 7.650 13.078 3.756 71 2HB LYS 9 1HB LYS 9 7.007 14.658 3.389 72 1HG LYS 9 2HG LYS 9 5.289 13.325 5.377 73 2HG LYS 9 1HG LYS 9 6.946 13.234 5.911 74 1HD LYS 9 2HD LYS 9 5.936 15.880 4.851 75 2HD LYS 9 1HD LYS 9 5.324 15.338 6.401 76 1HE LYS 9 2HE LYS 9 7.706 14.967 7.176 77 2HE LYS 9 1HE LYS 9 8.260 15.659 5.659 78 1HZ LYS 9 1HZ LYS 9 7.446 16.986 7.997 79 2HZ LYS 9 2HZ LYS 9 6.390 17.452 6.761 80 3HZ LYS 9 3HZ LYS 9 8.053 17.659 6.573 81 H SER 10 H SER 10 3.459 12.667 1.799 82 HA SER 10 HA SER 10 2.497 15.468 1.915 83 1HB SER 10 2HB SER 10 3.067 13.843 -0.607 84 2HB SER 10 1HB SER 10 2.005 15.269 -0.631 85 HG SER 10 HG SER 10 4.324 15.659 0.809 86 H ARG 11 H ARG 11 1.044 13.187 -0.220 87 HA ARG 11 HA ARG 11 -1.056 12.587 1.760 88 1HB ARG 11 2HB ARG 11 -2.615 12.870 -0.259 89 2HB ARG 11 1HB ARG 11 -2.011 14.347 0.454 90 1HG ARG 11 2HG ARG 11 -0.174 14.209 -1.478 91 2HG ARG 11 1HG ARG 11 -1.191 12.953 -2.159 92 1HD ARG 11 2HD ARG 11 -1.849 15.062 -3.204 93 2HD ARG 11 1HD ARG 11 -3.146 14.645 -2.094 94 HE ARG 11 HE ARG 11 -1.826 16.130 -0.414 95 1HH1 ARG 11 2HH1 ARG 11 0.011 16.767 -2.794 96 2HH1 ARG 11 1HH1 ARG 11 -0.487 18.361 -3.207 97 1HH2 ARG 11 1HH2 ARG 11 -3.470 17.992 -1.310 98 2HH2 ARG 11 2HH2 ARG 11 -2.609 19.110 -2.295 99 H CYS 12 H CYS 12 1.049 10.782 1.110 100 HA CYS 12 HA CYS 12 -0.545 8.774 -0.372 101 1HB CYS 12 2HB CYS 12 1.251 8.374 -1.739 102 2HB CYS 12 1HB CYS 12 1.920 9.826 -1.159 103 H THR 13 H THR 13 -0.995 6.965 0.849 104 HA THR 13 HA THR 13 0.792 6.078 2.929 105 HB THR 13 HB THR 13 -0.429 6.600 4.706 106 HG1 THR 13 1HG THR 13 -2.636 5.846 3.120 107 1HG2 THR 13 1HG2 THR 13 -2.204 8.473 4.466 108 2HG2 THR 13 2HG2 THR 13 -1.864 8.424 2.746 109 3HG2 THR 13 3HG2 THR 13 -0.593 8.866 3.864 110 H ALA 14 H ALA 14 0.377 3.804 3.373 111 HA ALA 14 HA ALA 14 -1.033 2.527 1.239 112 1HB ALA 14 1HB ALA 14 0.321 0.888 2.201 113 2HB ALA 14 2HB ALA 14 -0.991 0.624 3.338 114 3HB ALA 14 3HB ALA 14 0.347 1.690 3.757 115 H PHE 15 H PHE 15 -2.223 4.258 3.895 116 HA PHE 15 HA PHE 15 -4.691 2.781 4.298 117 1HB PHE 15 2HB PHE 15 -4.267 5.577 5.267 118 2HB PHE 15 1HB PHE 15 -4.950 4.203 6.065 119 HD1 PHE 15 1HD PHE 15 -3.051 2.132 6.193 120 HD2 PHE 15 2HD PHE 15 -2.337 6.302 6.212 121 HE1 PHE 15 1HE PHE 15 -0.895 1.757 7.214 122 HE2 PHE 15 2HE PHE 15 -0.156 5.941 7.253 123 HZ PHE 15 HZ PHE 15 0.586 3.655 7.785 124 H GLN 16 H GLN 16 -3.545 4.620 1.930 125 HA GLN 16 HA GLN 16 -6.200 5.321 0.925 126 1HB GLN 16 2HB GLN 16 -4.412 7.631 0.534 127 2HB GLN 16 1HB GLN 16 -6.087 7.549 1.013 128 1HG GLN 16 2HG GLN 16 -5.131 6.805 3.389 129 2HG GLN 16 1HG GLN 16 -3.650 7.457 2.762 130 1HE2 GLN 16 1HE2 GLN 16 -4.873 9.446 1.186 131 2HE2 GLN 16 2HE2 GLN 16 -5.556 10.653 2.179 132 H CYS 17 H CYS 17 -2.840 6.092 0.293 133 HA CYS 17 HA CYS 17 -2.625 6.375 -2.352 134 1HB CYS 17 2HB CYS 17 -0.701 5.521 -0.346 135 2HB CYS 17 1HB CYS 17 -0.557 4.441 -1.661 136 H LYS 18 H LYS 18 -2.943 3.400 -0.815 137 HA LYS 18 HA LYS 18 -4.326 2.060 -2.878 138 1HB LYS 18 2HB LYS 18 -1.953 2.352 -3.942 139 2HB LYS 18 1HB LYS 18 -1.403 1.205 -2.763 140 1HG LYS 18 2HG LYS 18 -1.881 -0.126 -4.697 141 2HG LYS 18 1HG LYS 18 -3.174 -0.416 -3.573 142 1HD LYS 18 2HD LYS 18 -4.434 -0.155 -5.557 143 2HD LYS 18 1HD LYS 18 -4.570 1.405 -4.805 144 1HE LYS 18 2HE LYS 18 -4.050 1.493 -7.255 145 2HE LYS 18 1HE LYS 18 -2.962 2.396 -6.214 146 1HZ LYS 18 1HZ LYS 18 -2.029 -0.272 -6.484 147 2HZ LYS 18 2HZ LYS 18 -1.257 1.159 -6.950 148 3HZ LYS 18 3HZ LYS 18 -2.298 0.349 -8.027 149 H HIS 19 H HIS 19 -5.282 1.757 -0.741 150 HA HIS 19 HA HIS 19 -4.682 0.463 1.467 151 1HB HIS 19 2HB HIS 19 -7.023 0.034 -0.395 152 2HB HIS 19 1HB HIS 19 -6.979 -0.652 1.207 153 HD1 HIS 19 1HD HIS 19 -6.982 1.015 3.190 154 HD2 HIS 19 2HD HIS 19 -7.484 2.761 -0.557 155 HE1 HIS 19 1HE HIS 19 -7.832 3.345 3.460 156 H SER 20 H SER 20 -6.251 -1.986 -0.484 157 HA SER 20 HA SER 20 -4.698 -4.011 0.760 158 1HB SER 20 2HB SER 20 -6.375 -4.663 -1.659 159 2HB SER 20 1HB SER 20 -6.417 -5.381 -0.046 160 HG SER 20 HG SER 20 -8.048 -4.017 0.306 161 H ALA 21 H ALA 21 -2.817 -2.442 -0.624 162 HA ALA 21 HA ALA 21 -1.602 -4.514 -2.338 163 1HB ALA 21 1HB ALA 21 -1.165 -3.015 -4.087 164 2HB ALA 21 2HB ALA 21 -1.505 -1.620 -3.085 165 3HB ALA 21 3HB ALA 21 -2.840 -2.630 -3.677 166 H LYS 22 H LYS 22 -1.434 -2.492 0.304 167 HA LYS 22 HA LYS 22 1.182 -1.487 0.015 168 1HB LYS 22 2HB LYS 22 1.188 -1.319 2.439 169 2HB LYS 22 1HB LYS 22 -0.465 -1.071 1.928 170 1HG LYS 22 2HG LYS 22 -1.058 -3.395 2.567 171 2HG LYS 22 1HG LYS 22 0.620 -3.707 3.030 172 1HD LYS 22 2HD LYS 22 0.554 -1.856 4.643 173 2HD LYS 22 1HD LYS 22 -1.120 -1.529 4.242 174 1HE LYS 22 2HE LYS 22 -0.152 -4.213 5.336 175 2HE LYS 22 1HE LYS 22 -0.792 -2.936 6.358 176 1HZ LYS 22 1HZ LYS 22 -2.235 -4.827 4.911 177 2HZ LYS 22 2HZ LYS 22 -2.518 -3.333 4.145 178 3HZ LYS 22 3HZ LYS 22 -2.844 -3.512 5.793 179 H TYR 23 H TYR 23 0.052 -4.635 0.807 180 HA TYR 23 HA TYR 23 2.718 -5.718 1.329 181 1HB TYR 23 2HB TYR 23 1.412 -7.904 1.351 182 2HB TYR 23 1HB TYR 23 0.877 -6.700 2.501 183 HD1 TYR 23 1HD TYR 23 -1.286 -5.547 2.202 184 HD2 TYR 23 2HD TYR 23 -0.013 -8.465 -0.630 185 HE1 TYR 23 1HE TYR 23 -3.553 -5.692 1.326 186 HE2 TYR 23 2HE TYR 23 -2.299 -8.599 -1.498 187 HH TYR 23 HH TYR 23 -4.387 -6.633 -1.410 188 H ARG 24 H ARG 24 1.347 -4.727 -1.378 189 HA ARG 24 HA ARG 24 2.590 -6.752 -3.117 190 1HB ARG 24 2HB ARG 24 0.249 -4.942 -3.278 191 2HB ARG 24 1HB ARG 24 1.076 -5.256 -4.778 192 1HG ARG 24 2HG ARG 24 0.674 -7.673 -4.549 193 2HG ARG 24 1HG ARG 24 0.384 -7.526 -2.837 194 1HD ARG 24 2HD ARG 24 -1.649 -7.877 -4.430 195 2HD ARG 24 1HD ARG 24 -1.771 -6.741 -3.083 196 HE ARG 24 HE ARG 24 -1.692 -4.910 -4.637 197 1HH1 ARG 24 1HH2 ARG 24 0.414 -6.128 -6.294 198 2HH1 ARG 24 2HH2 ARG 24 -0.341 -6.398 -7.810 199 1HH2 ARG 24 2HH1 ARG 24 -3.556 -6.072 -6.271 200 2HH2 ARG 24 1HH1 ARG 24 -2.817 -6.404 -7.792 201 H LEU 25 H LEU 25 2.464 -3.229 -2.602 202 HA LEU 25 HA LEU 25 4.670 -2.979 -4.562 203 1HB LEU 25 2HB LEU 25 4.200 -0.414 -3.234 204 2HB LEU 25 1HB LEU 25 3.914 -0.937 -4.844 205 HG LEU 25 HG LEU 25 1.843 -0.066 -4.236 206 1HD1 LEU 25 1HD1 LEU 25 1.082 -2.892 -4.041 207 2HD1 LEU 25 2HD1 LEU 25 1.946 -2.336 -5.462 208 3HD1 LEU 25 3HD1 LEU 25 0.452 -1.564 -4.986 209 1HD2 LEU 25 1HD2 LEU 25 2.147 0.105 -1.975 210 2HD2 LEU 25 2HD2 LEU 25 2.181 -1.635 -1.762 211 3HD2 LEU 25 3HD2 LEU 25 0.683 -0.833 -2.247 212 H SER 26 H SER 26 3.970 -1.528 -1.508 213 HA SER 26 HA SER 26 5.722 -3.082 0.151 214 1HB SER 26 2HB SER 26 6.730 -0.195 -0.267 215 2HB SER 26 1HB SER 26 7.473 -1.476 0.666 216 HG SER 26 HG SER 26 7.350 -2.599 -1.596 217 H PHE 27 H PHE 27 4.522 0.090 -0.405 218 HA PHE 27 HA PHE 27 2.830 0.047 1.978 219 1HB PHE 27 2HB PHE 27 5.390 1.550 1.772 220 2HB PHE 27 1HB PHE 27 4.093 2.467 2.468 221 HD1 PHE 27 1HD PHE 27 6.395 -0.331 2.969 222 HD2 PHE 27 2HD PHE 27 3.039 1.729 4.600 223 HE1 PHE 27 1HE PHE 27 6.786 -1.418 5.098 224 HE2 PHE 27 2HE PHE 27 3.430 0.628 6.751 225 HZ PHE 27 HZ PHE 27 5.307 -0.950 7.028 226 H CYS 28 H CYS 28 4.378 2.494 0.120 227 HA CYS 28 HA CYS 28 1.816 3.481 -1.005 228 1HB CYS 28 2HB CYS 28 4.038 4.645 0.276 229 2HB CYS 28 1HB CYS 28 3.924 5.356 -1.264 230 H ARG 29 H ARG 29 1.748 3.750 -3.012 231 HA ARG 29 HA ARG 29 4.026 3.657 -4.799 232 1HB ARG 29 2HB ARG 29 3.028 1.377 -4.086 233 2HB ARG 29 1HB ARG 29 1.922 1.595 -5.431 234 1HG ARG 29 2HG ARG 29 4.652 2.265 -6.154 235 2HG ARG 29 1HG ARG 29 4.712 0.718 -5.409 236 1HD ARG 29 2HD ARG 29 4.391 0.603 -7.824 237 2HD ARG 29 1HD ARG 29 2.987 -0.094 -7.012 238 HE ARG 29 HE ARG 29 1.853 2.157 -7.342 239 1HH1 ARG 29 2HH1 ARG 29 2.401 0.905 -9.963 240 2HH1 ARG 29 1HH1 ARG 29 3.149 2.166 -10.871 241 1HH2 ARG 29 1HH2 ARG 29 3.859 3.937 -7.865 242 2HH2 ARG 29 2HH2 ARG 29 4.046 4.058 -9.570 243 H LYS 30 H LYS 30 0.502 3.452 -5.188 244 HA LYS 30 HA LYS 30 0.491 4.682 -7.835 245 1HB LYS 30 2HB LYS 30 -1.441 3.420 -7.303 246 2HB LYS 30 1HB LYS 30 -1.630 4.154 -5.719 247 1HG LYS 30 2HG LYS 30 -3.458 4.849 -7.209 248 2HG LYS 30 1HG LYS 30 -2.507 6.251 -6.807 249 1HD LYS 30 2HD LYS 30 -1.483 6.350 -8.959 250 2HD LYS 30 1HD LYS 30 -1.814 4.668 -9.293 251 1HE LYS 30 2HE LYS 30 -3.295 6.144 -10.671 252 2HE LYS 30 1HE LYS 30 -4.248 5.135 -9.604 253 1HZ LYS 30 1HZ LYS 30 -3.649 7.555 -8.246 254 2HZ LYS 30 2HZ LYS 30 -5.166 6.984 -8.763 255 3HZ LYS 30 3HZ LYS 30 -4.230 7.932 -9.779 256 H THR 31 H THR 31 -1.209 6.282 -5.183 257 HA THR 31 HA THR 31 -0.810 8.997 -6.108 258 HB THR 31 HB THR 31 -1.588 7.682 -3.558 259 HG1 THR 31 1HG THR 31 -3.490 7.686 -4.546 260 1HG2 THR 31 1HG2 THR 31 -2.624 9.770 -2.765 261 2HG2 THR 31 2HG2 THR 31 -2.394 10.565 -4.315 262 3HG2 THR 31 3HG2 THR 31 -1.026 10.277 -3.245 263 H CYS 32 H CYS 32 1.116 6.971 -4.866 264 HA CYS 32 HA CYS 32 3.023 8.674 -3.449 265 1HB CYS 32 2HB CYS 32 3.731 5.928 -3.746 266 2HB CYS 32 1HB CYS 32 3.235 6.780 -2.320 267 H GLY 33 H GLY 33 2.725 6.962 -6.512 268 1HA GLY 33 2HA GLY 33 4.300 6.717 -8.274 269 2HA GLY 33 1HA GLY 33 4.443 8.454 -8.037 270 H THR 34 H THR 34 5.321 6.162 -5.657 271 HA THR 34 HA THR 34 8.181 6.926 -5.949 272 HB THR 34 HB THR 34 6.560 7.437 -3.897 273 HG1 THR 34 1HG THR 34 8.537 8.147 -3.523 274 1HG2 THR 34 1HG2 THR 34 6.037 5.063 -3.236 275 2HG2 THR 34 2HG2 THR 34 6.958 5.893 -2.004 276 3HG2 THR 34 3HG2 THR 34 7.762 4.756 -3.062 277 1HN ABA 35 HN ABA 35 6.133 4.073 -5.439 278 HA ABA 35 HA ABA 35 8.539 2.411 -6.099 279 1HB ABA 35 1HB ABA 35 6.084 1.842 -4.326 280 2HB ABA 35 2HB ABA 35 7.729 2.085 -3.812 281 1HG ABA 35 1HG ABA 35 6.610 -0.362 -5.170 282 2HG ABA 35 2HG ABA 35 7.580 -0.260 -3.706 283 3HG ABA 35 3HG ABA 35 8.317 -0.003 -5.281 Start of MODEL 20 1 1H ARG 1 1H ARG 1 -3.440 7.837 11.566 2 2H ARG 1 2H ARG 1 -2.043 6.962 11.206 3 3H ARG 1 3H ARG 1 -3.572 6.263 10.928 4 HA ARG 1 HA ARG 1 -3.512 7.067 8.830 5 1HB ARG 1 2HB ARG 1 -4.393 9.241 10.064 6 2HB ARG 1 1HB ARG 1 -2.743 9.802 9.962 7 1HG ARG 1 2HG ARG 1 -2.794 9.985 7.596 8 2HG ARG 1 1HG ARG 1 -4.135 8.867 7.416 9 1HD ARG 1 2HD ARG 1 -4.523 11.488 8.942 10 2HD ARG 1 1HD ARG 1 -4.602 11.449 7.190 11 HE ARG 1 HE ARG 1 -6.301 9.554 8.774 12 1HH1 ARG 1 2HH1 ARG 1 -6.452 9.753 5.859 13 2HH1 ARG 1 1HH1 ARG 1 -7.840 10.740 5.579 14 1HH2 ARG 1 2HH2 ARG 1 -7.689 11.940 8.938 15 2HH2 ARG 1 1HH2 ARG 1 -8.555 12.146 7.481 16 H SER 2 H SER 2 -1.820 6.913 7.345 17 HA SER 2 HA SER 2 0.843 7.472 8.551 18 1HB SER 2 2HB SER 2 -0.021 5.132 6.769 19 2HB SER 2 1HB SER 2 1.639 5.667 6.856 20 HG SER 2 HG SER 2 1.552 4.372 8.448 21 1HN ABA 3 HN ABA 3 -0.062 9.614 7.434 22 HA ABA 3 HA ABA 3 -0.079 10.181 4.726 23 1HB ABA 3 1HB ABA 3 -0.302 12.105 6.008 24 2HB ABA 3 2HB ABA 3 1.356 12.334 5.495 25 1HG ABA 3 1HG ABA 3 1.790 12.597 7.729 26 2HG ABA 3 2HG ABA 3 1.637 10.866 7.895 27 3HG ABA 3 3HG ABA 3 0.258 11.902 8.220 28 H ILE 4 H ILE 4 2.651 9.417 6.575 29 HA ILE 4 HA ILE 4 4.492 9.603 4.276 30 HB ILE 4 HB ILE 4 5.470 10.784 6.020 31 1HG1 ILE 4 2HG1 ILE 4 7.058 8.906 5.479 32 2HG1 ILE 4 1HG1 ILE 4 7.309 9.671 7.026 33 1HG2 ILE 4 1HG2 ILE 4 5.344 9.964 8.508 34 2HG2 ILE 4 2HG2 ILE 4 3.975 9.015 7.973 35 3HG2 ILE 4 3HG2 ILE 4 3.966 10.765 7.796 36 1HD1 ILE 4 1HD1 ILE 4 6.569 6.915 6.413 37 2HD1 ILE 4 2HD1 ILE 4 5.575 7.554 7.699 38 3HD1 ILE 4 3HD1 ILE 4 7.324 7.540 7.845 39 H ASP 5 H ASP 5 3.486 7.185 6.795 40 HA ASP 5 HA ASP 5 3.696 4.902 6.879 41 1HB ASP 5 2HB ASP 5 2.513 5.676 4.408 42 2HB ASP 5 1HB ASP 5 3.768 4.592 3.934 43 H THR 6 H THR 6 5.415 5.421 3.914 44 HA THR 6 HA THR 6 7.849 4.064 4.986 45 HB THR 6 HB THR 6 7.376 2.839 2.988 46 HG1 THR 6 1HG THR 6 9.073 3.498 1.969 47 1HG2 THR 6 1HG2 THR 6 6.390 3.882 0.957 48 2HG2 THR 6 2HG2 THR 6 6.197 5.407 1.798 49 3HG2 THR 6 3HG2 THR 6 5.285 3.998 2.320 50 H ILE 7 H ILE 7 8.357 6.073 2.165 51 HA ILE 7 HA ILE 7 9.203 8.343 3.899 52 HB ILE 7 HB ILE 7 11.415 8.331 2.731 53 1HG1 ILE 7 2HG1 ILE 7 11.579 5.528 2.032 54 2HG1 ILE 7 1HG1 ILE 7 10.189 6.178 1.193 55 1HG2 ILE 7 1HG2 ILE 7 11.088 7.379 5.046 56 2HG2 ILE 7 2HG2 ILE 7 12.382 6.567 4.184 57 3HG2 ILE 7 3HG2 ILE 7 10.812 5.800 4.332 58 1HD1 ILE 7 1HD1 ILE 7 12.282 6.433 -0.118 59 2HD1 ILE 7 2HD1 ILE 7 12.953 7.451 1.152 60 3HD1 ILE 7 3HD1 ILE 7 11.535 7.976 0.246 61 HA PRO 8 HA PRO 8 7.816 10.166 -0.144 62 1HB PRO 8 2HB PRO 8 5.102 10.228 -0.122 63 2HB PRO 8 1HB PRO 8 5.909 8.711 -0.539 64 1HG PRO 8 2HG PRO 8 4.690 9.542 2.098 65 2HG PRO 8 1HG PRO 8 4.731 7.946 1.377 66 1HD PRO 8 2HD PRO 8 6.499 8.831 3.356 67 2HD PRO 8 1HD PRO 8 6.630 7.378 2.353 68 H LYS 9 H LYS 9 7.058 12.409 -0.254 69 HA LYS 9 HA LYS 9 6.961 13.663 2.446 70 1HB LYS 9 2HB LYS 9 8.620 14.247 0.298 71 2HB LYS 9 1HB LYS 9 7.321 15.384 0.021 72 1HG LYS 9 2HG LYS 9 7.519 16.409 2.096 73 2HG LYS 9 1HG LYS 9 8.466 15.132 2.811 74 1HD LYS 9 2HD LYS 9 9.808 16.369 0.428 75 2HD LYS 9 1HD LYS 9 9.441 17.536 1.668 76 1HE LYS 9 2HE LYS 9 11.726 16.479 1.920 77 2HE LYS 9 1HE LYS 9 10.719 16.344 3.352 78 1HZ LYS 9 1HZ LYS 9 10.207 14.146 1.676 79 2HZ LYS 9 2HZ LYS 9 10.876 14.137 3.227 80 3HZ LYS 9 3HZ LYS 9 11.887 14.277 1.869 81 H SER 10 H SER 10 4.533 12.564 1.365 82 HA SER 10 HA SER 10 2.918 15.076 1.440 83 1HB SER 10 2HB SER 10 2.646 12.998 -0.788 84 2HB SER 10 1HB SER 10 1.595 14.408 -0.576 85 HG SER 10 HG SER 10 4.066 15.299 -0.311 86 H ARG 11 H ARG 11 1.032 12.445 0.399 87 HA ARG 11 HA ARG 11 0.103 11.552 3.024 88 1HB ARG 11 2HB ARG 11 -1.188 13.799 1.616 89 2HB ARG 11 1HB ARG 11 -2.285 12.447 1.637 90 1HG ARG 11 2HG ARG 11 -2.534 12.402 3.896 91 2HG ARG 11 1HG ARG 11 -0.899 12.945 4.210 92 1HD ARG 11 2HD ARG 11 -3.099 14.806 3.215 93 2HD ARG 11 1HD ARG 11 -2.517 14.726 4.875 94 HE ARG 11 HE ARG 11 -0.818 15.532 2.526 95 1HH1 ARG 11 2HH1 ARG 11 -1.865 17.522 4.472 96 2HH1 ARG 11 1HH1 ARG 11 -0.547 17.757 5.551 97 1HH2 ARG 11 1HH2 ARG 11 0.978 14.758 4.325 98 2HH2 ARG 11 2HH2 ARG 11 1.252 16.026 5.464 99 H CYS 12 H CYS 12 1.091 9.803 1.945 100 HA CYS 12 HA CYS 12 -0.805 8.532 0.040 101 1HB CYS 12 2HB CYS 12 0.879 7.697 -1.240 102 2HB CYS 12 1HB CYS 12 1.350 9.310 -0.994 103 H THR 13 H THR 13 -1.029 8.285 2.703 104 HA THR 13 HA THR 13 0.320 6.051 3.824 105 HB THR 13 HB THR 13 -1.184 6.396 5.633 106 HG1 THR 13 1HG THR 13 -3.052 5.742 3.615 107 1HG2 THR 13 1HG2 THR 13 -3.343 7.908 5.018 108 2HG2 THR 13 2HG2 THR 13 -2.452 8.271 3.582 109 3HG2 THR 13 3HG2 THR 13 -1.784 8.714 5.125 110 H ALA 14 H ALA 14 0.009 3.837 3.640 111 HA ALA 14 HA ALA 14 -1.025 2.791 1.284 112 1HB ALA 14 1HB ALA 14 -1.437 0.716 2.992 113 2HB ALA 14 2HB ALA 14 -0.437 1.726 4.032 114 3HB ALA 14 3HB ALA 14 0.175 1.216 2.472 115 H PHE 15 H PHE 15 -2.733 3.918 4.125 116 HA PHE 15 HA PHE 15 -5.224 2.580 3.649 117 1HB PHE 15 2HB PHE 15 -5.133 5.161 5.099 118 2HB PHE 15 1HB PHE 15 -5.896 3.635 5.520 119 HD1 PHE 15 1HD PHE 15 -3.558 1.783 5.268 120 HD2 PHE 15 2HD PHE 15 -3.865 5.619 7.045 121 HE1 PHE 15 1HE PHE 15 -1.624 1.282 6.627 122 HE2 PHE 15 2HE PHE 15 -1.906 5.105 8.452 123 HZ PHE 15 HZ PHE 15 -0.782 2.938 8.257 124 H GLN 16 H GLN 16 -3.792 4.592 1.745 125 HA GLN 16 HA GLN 16 -6.295 5.434 0.529 126 1HB GLN 16 2HB GLN 16 -4.381 7.740 0.456 127 2HB GLN 16 1HB GLN 16 -6.076 7.736 0.872 128 1HG GLN 16 2HG GLN 16 -5.320 6.747 3.168 129 2HG GLN 16 1HG GLN 16 -3.713 7.146 2.658 130 1HE2 GLN 16 1HE2 GLN 16 -6.962 8.534 3.105 131 2HE2 GLN 16 2HE2 GLN 16 -6.416 10.112 3.504 132 H CYS 17 H CYS 17 -2.787 5.988 0.246 133 HA CYS 17 HA CYS 17 -2.548 6.285 -2.502 134 1HB CYS 17 2HB CYS 17 -0.584 5.710 -0.634 135 2HB CYS 17 1HB CYS 17 -0.647 4.192 -1.414 136 H LYS 18 H LYS 18 -2.741 3.306 -0.838 137 HA LYS 18 HA LYS 18 -4.227 2.071 -2.953 138 1HB LYS 18 2HB LYS 18 -1.894 2.200 -3.942 139 2HB LYS 18 1HB LYS 18 -1.337 1.158 -2.670 140 1HG LYS 18 2HG LYS 18 -1.850 -0.118 -4.801 141 2HG LYS 18 1HG LYS 18 -2.824 -0.690 -3.466 142 1HD LYS 18 2HD LYS 18 -4.071 1.525 -5.025 143 2HD LYS 18 1HD LYS 18 -3.769 0.128 -6.003 144 1HE LYS 18 2HE LYS 18 -5.091 -0.341 -3.310 145 2HE LYS 18 1HE LYS 18 -6.079 0.448 -4.520 146 1HZ LYS 18 1HZ LYS 18 -6.460 -1.557 -5.436 147 2HZ LYS 18 2HZ LYS 18 -5.578 -2.270 -4.207 148 3HZ LYS 18 3HZ LYS 18 -4.786 -1.799 -5.659 149 H HIS 19 H HIS 19 -5.353 1.808 -0.892 150 HA HIS 19 HA HIS 19 -4.978 0.410 1.292 151 1HB HIS 19 2HB HIS 19 -7.223 0.118 -0.726 152 2HB HIS 19 1HB HIS 19 -7.313 -0.565 0.878 153 HD1 HIS 19 1HD HIS 19 -7.580 1.115 2.836 154 HD2 HIS 19 2HD HIS 19 -7.470 2.828 -0.967 155 HE1 HIS 19 1HE HIS 19 -8.332 3.496 2.949 156 H SER 20 H SER 20 -5.814 -1.488 -1.669 157 HA SER 20 HA SER 20 -4.793 -3.848 -0.305 158 1HB SER 20 2HB SER 20 -5.818 -4.891 -2.609 159 2HB SER 20 1HB SER 20 -6.898 -4.259 -1.375 160 HG SER 20 HG SER 20 -7.526 -3.127 -3.012 161 H ALA 21 H ALA 21 -2.693 -2.026 -1.490 162 HA ALA 21 HA ALA 21 -1.238 -4.372 -2.652 163 1HB ALA 21 1HB ALA 21 -0.491 -3.231 -4.519 164 2HB ALA 21 2HB ALA 21 -0.903 -1.660 -3.879 165 3HB ALA 21 3HB ALA 21 -2.183 -2.741 -4.496 166 H LYS 22 H LYS 22 -1.493 -2.158 -0.312 167 HA LYS 22 HA LYS 22 1.069 -0.983 -0.318 168 1HB LYS 22 2HB LYS 22 0.894 -1.031 2.222 169 2HB LYS 22 1HB LYS 22 -0.565 -0.474 1.445 170 1HG LYS 22 2HG LYS 22 -1.541 -2.818 1.769 171 2HG LYS 22 1HG LYS 22 -0.069 -3.223 2.674 172 1HD LYS 22 2HD LYS 22 -0.638 -1.008 3.969 173 2HD LYS 22 1HD LYS 22 -2.262 -1.311 3.393 174 1HE LYS 22 2HE LYS 22 -2.616 -2.864 5.023 175 2HE LYS 22 1HE LYS 22 -1.251 -3.810 4.464 176 1HZ LYS 22 1HZ LYS 22 -0.122 -3.182 6.265 177 2HZ LYS 22 2HZ LYS 22 -1.441 -2.267 6.786 178 3HZ LYS 22 3HZ LYS 22 -0.249 -1.557 5.814 179 H TYR 23 H TYR 23 0.151 -4.061 1.050 180 HA TYR 23 HA TYR 23 2.746 -5.008 1.687 181 1HB TYR 23 2HB TYR 23 1.515 -7.289 1.617 182 2HB TYR 23 1HB TYR 23 0.876 -6.076 2.705 183 HD1 TYR 23 1HD TYR 23 0.365 -7.470 -0.772 184 HD2 TYR 23 2HD TYR 23 -1.376 -5.349 2.503 185 HE1 TYR 23 1HE TYR 23 -1.833 -7.617 -1.816 186 HE2 TYR 23 2HE TYR 23 -3.559 -5.506 1.442 187 HH TYR 23 HH TYR 23 -3.973 -6.314 -1.746 188 H ARG 24 H ARG 24 1.308 -4.630 -1.404 189 HA ARG 24 HA ARG 24 2.910 -6.728 -2.618 190 1HB ARG 24 2HB ARG 24 0.675 -4.947 -3.299 191 2HB ARG 24 1HB ARG 24 1.835 -5.066 -4.588 192 1HG ARG 24 2HG ARG 24 1.590 -7.499 -4.623 193 2HG ARG 24 1HG ARG 24 0.640 -7.486 -3.158 194 1HD ARG 24 2HD ARG 24 -0.676 -7.662 -5.329 195 2HD ARG 24 1HD ARG 24 -1.162 -6.375 -4.216 196 HE ARG 24 HE ARG 24 -0.275 -4.740 -5.721 197 1HH1 ARG 24 2HH1 ARG 24 -1.401 -6.552 -7.721 198 2HH1 ARG 24 1HH1 ARG 24 -0.153 -6.756 -8.882 199 1HH2 ARG 24 1HH2 ARG 24 2.203 -5.468 -6.473 200 2HH2 ARG 24 2HH2 ARG 24 2.126 -6.053 -8.092 201 H LEU 25 H LEU 25 2.881 -3.158 -2.499 202 HA LEU 25 HA LEU 25 5.372 -3.215 -4.084 203 1HB LEU 25 2HB LEU 25 4.903 -0.580 -2.948 204 2HB LEU 25 1HB LEU 25 4.934 -1.156 -4.571 205 HG LEU 25 HG LEU 25 2.985 -0.150 -4.430 206 1HD1 LEU 25 1HD1 LEU 25 1.481 -1.609 -5.285 207 2HD1 LEU 25 2HD1 LEU 25 1.813 -2.855 -4.116 208 3HD1 LEU 25 3HD1 LEU 25 2.952 -2.566 -5.405 209 1HD2 LEU 25 1HD2 LEU 25 2.685 0.257 -2.228 210 2HD2 LEU 25 2HD2 LEU 25 2.609 -1.438 -1.816 211 3HD2 LEU 25 3HD2 LEU 25 1.270 -0.695 -2.675 212 H SER 26 H SER 26 4.185 -1.995 -1.078 213 HA SER 26 HA SER 26 5.972 -3.186 0.728 214 1HB SER 26 2HB SER 26 6.903 -0.401 0.990 215 2HB SER 26 1HB SER 26 7.872 -1.828 0.730 216 HG SER 26 HG SER 26 7.627 -1.630 -1.437 217 H PHE 27 H PHE 27 4.874 -0.051 0.058 218 HA PHE 27 HA PHE 27 2.733 -0.125 2.058 219 1HB PHE 27 2HB PHE 27 5.198 1.565 2.351 220 2HB PHE 27 1HB PHE 27 3.675 2.197 2.917 221 HD1 PHE 27 1HD PHE 27 2.460 1.047 4.770 222 HD2 PHE 27 2HD PHE 27 6.289 -0.290 3.481 223 HE1 PHE 27 1HE PHE 27 2.686 -0.246 6.817 224 HE2 PHE 27 2HE PHE 27 6.518 -1.595 5.524 225 HZ PHE 27 HZ PHE 27 4.729 -1.585 7.219 226 H CYS 28 H CYS 28 4.451 2.366 0.370 227 HA CYS 28 HA CYS 28 1.986 3.715 -0.585 228 1HB CYS 28 2HB CYS 28 4.676 4.495 0.114 229 2HB CYS 28 1HB CYS 28 4.176 5.410 -1.181 230 H ARG 29 H ARG 29 1.621 4.191 -2.672 231 HA ARG 29 HA ARG 29 3.467 3.912 -4.829 232 1HB ARG 29 2HB ARG 29 2.406 1.591 -3.930 233 2HB ARG 29 1HB ARG 29 1.376 1.887 -5.273 234 1HG ARG 29 2HG ARG 29 3.928 2.543 -6.319 235 2HG ARG 29 1HG ARG 29 4.368 1.338 -5.158 236 1HD ARG 29 2HD ARG 29 4.090 0.475 -7.493 237 2HD ARG 29 1HD ARG 29 3.033 -0.392 -6.425 238 HE ARG 29 HE ARG 29 1.225 1.321 -7.214 239 1HH1 ARG 29 2HH1 ARG 29 3.780 2.183 -8.902 240 2HH1 ARG 29 1HH1 ARG 29 3.262 1.784 -10.468 241 1HH2 ARG 29 1HH2 ARG 29 0.562 -0.159 -9.215 242 2HH2 ARG 29 2HH2 ARG 29 1.348 0.362 -10.664 243 H LYS 30 H LYS 30 0.052 3.044 -5.379 244 HA LYS 30 HA LYS 30 -0.265 4.512 -7.691 245 1HB LYS 30 2HB LYS 30 -2.079 3.301 -5.782 246 2HB LYS 30 1HB LYS 30 -2.794 4.805 -6.282 247 1HG LYS 30 2HG LYS 30 -1.852 2.518 -8.087 248 2HG LYS 30 1HG LYS 30 -3.511 2.978 -7.815 249 1HD LYS 30 2HD LYS 30 -2.312 5.376 -8.797 250 2HD LYS 30 1HD LYS 30 -1.443 4.138 -9.653 251 1HE LYS 30 2HE LYS 30 -3.356 4.866 -10.987 252 2HE LYS 30 1HE LYS 30 -3.560 3.182 -10.526 253 1HZ LYS 30 1HZ LYS 30 -5.257 5.363 -9.980 254 2HZ LYS 30 2HZ LYS 30 -4.644 4.792 -8.504 255 3HZ LYS 30 3HZ LYS 30 -5.485 3.735 -9.527 256 H THR 31 H THR 31 -0.375 6.059 -4.648 257 HA THR 31 HA THR 31 -0.963 8.744 -5.812 258 HB THR 31 HB THR 31 -1.125 7.613 -3.037 259 HG1 THR 31 1HG THR 31 -2.662 7.268 -5.081 260 1HG2 THR 31 1HG2 THR 31 -1.805 10.343 -4.237 261 2HG2 THR 31 2HG2 THR 31 -1.136 9.980 -2.645 262 3HG2 THR 31 3HG2 THR 31 -2.848 9.706 -2.963 263 H CYS 32 H CYS 32 1.306 6.771 -4.711 264 HA CYS 32 HA CYS 32 3.219 8.695 -3.583 265 1HB CYS 32 2HB CYS 32 3.580 5.763 -3.907 266 2HB CYS 32 1HB CYS 32 4.253 6.841 -2.729 267 H GLY 33 H GLY 33 4.795 9.561 -4.747 268 1HA GLY 33 2HA GLY 33 5.257 8.683 -7.515 269 2HA GLY 33 1HA GLY 33 6.033 10.048 -6.718 270 H THR 34 H THR 34 5.873 6.654 -5.899 271 HA THR 34 HA THR 34 8.879 6.534 -5.947 272 HB THR 34 HB THR 34 8.365 6.220 -3.664 273 HG1 THR 34 1HG THR 34 9.125 4.286 -3.501 274 1HG2 THR 34 1HG2 THR 34 6.370 4.912 -2.844 275 2HG2 THR 34 2HG2 THR 34 5.824 4.677 -4.485 276 3HG2 THR 34 3HG2 THR 34 5.915 6.290 -3.819 277 1HN ABA 35 HN ABA 35 6.674 3.761 -5.755 278 HA ABA 35 HA ABA 35 7.896 2.853 -8.349 279 1HB ABA 35 1HB ABA 35 7.572 0.580 -7.572 280 2HB ABA 35 2HB ABA 35 6.649 1.121 -6.187 281 1HG ABA 35 1HG ABA 35 9.006 2.518 -5.766 282 2HG ABA 35 2HG ABA 35 9.622 1.104 -6.594 283 3HG ABA 35 3HG ABA 35 8.712 0.925 -5.104
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