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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
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7496 |
1kma ![]() ![]() |
5276 | cing | recoord | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H PHE 1 1H PHE 1 -15.202 6.532 5.177 2 2H PHE 1 2H PHE 1 -15.851 5.682 3.924 3 3H PHE 1 3H PHE 1 -15.750 4.983 5.407 4 HA PHE 1 HA PHE 1 -13.286 5.027 5.267 5 1HB PHE 1 2HB PHE 1 -13.790 3.605 2.815 6 2HB PHE 1 1HB PHE 1 -13.316 3.101 4.418 7 HD1 PHE 1 HD1 PHE 1 -15.088 2.613 6.203 8 HD2 PHE 1 HD2 PHE 1 -15.986 3.134 2.011 9 HE1 PHE 1 HE1 PHE 1 -17.369 1.709 6.577 10 HE2 PHE 1 HE2 PHE 1 -18.256 2.201 2.387 11 HZ PHE 1 HZ PHE 1 -18.956 1.510 4.673 12 H GLN 2 H GLN 2 -12.784 7.220 5.108 13 HA GLN 2 HA GLN 2 -11.149 7.744 2.943 14 1HB GLN 2 1HB GLN 2 -12.304 9.836 2.175 15 2HB GLN 2 2HB GLN 2 -12.981 8.331 1.576 16 1HG GLN 2 1HG GLN 2 -14.939 8.501 2.878 17 2HG GLN 2 2HG GLN 2 -14.229 9.647 4.012 18 1HE2 GLN 2 1HE2 GLN 2 -14.283 11.896 3.552 19 2HE2 GLN 2 2HE2 GLN 2 -15.119 12.490 2.123 20 H GLY 3 H GLY 3 -9.660 9.037 3.872 21 1HA GLY 3 1HA GLY 3 -8.660 10.726 5.103 22 2HA GLY 3 2HA GLY 3 -10.264 11.281 5.578 23 H ASN 4 H ASN 4 -11.047 8.792 6.885 24 HA ASN 4 HA ASN 4 -9.643 8.887 9.440 25 1HB ASN 4 1HB ASN 4 -11.907 7.289 8.286 26 2HB ASN 4 2HB ASN 4 -10.941 6.484 9.518 27 1HD2 ASN 4 1HD2 ASN 4 -12.942 9.425 8.913 28 2HD2 ASN 4 2HD2 ASN 4 -13.218 9.684 10.631 29 HA PRO 5 HA PRO 5 -7.428 4.860 8.081 30 1HB PRO 5 1HB PRO 5 -7.581 4.068 5.465 31 2HB PRO 5 2HB PRO 5 -8.628 3.469 6.764 32 1HG PRO 5 1HG PRO 5 -9.161 5.519 4.625 33 2HG PRO 5 2HG PRO 5 -10.285 4.302 5.321 34 1HD PRO 5 1HD PRO 5 -10.296 6.929 6.022 35 2HD PRO 5 2HD PRO 5 -10.770 5.621 7.140 36 H CYS 6 H CYS 6 -7.530 7.175 5.304 37 HA CYS 6 HA CYS 6 -4.562 7.050 5.161 38 1HB CYS 6 1HB CYS 6 -6.703 7.970 3.242 39 2HB CYS 6 2HB CYS 6 -5.078 8.631 3.140 40 H GLU 7 H GLU 7 -3.432 8.557 5.948 41 HA GLU 7 HA GLU 7 -4.098 11.374 5.939 42 1HB GLU 7 1HB GLU 7 -4.445 9.854 8.451 43 2HB GLU 7 2HB GLU 7 -3.172 11.054 8.609 44 1HG GLU 7 1HG GLU 7 -4.885 12.703 7.495 45 2HG GLU 7 2HG GLU 7 -6.090 11.507 7.972 46 H CYS 8 H CYS 8 -1.915 8.722 6.655 47 HA CYS 8 HA CYS 8 0.418 9.812 7.302 48 1HB CYS 8 1HB CYS 8 -0.496 7.452 5.772 49 2HB CYS 8 2HB CYS 8 1.155 7.889 5.413 50 HA PRO 9 HA PRO 9 2.049 12.344 4.286 51 1HB PRO 9 1HB PRO 9 4.772 12.069 4.486 52 2HB PRO 9 2HB PRO 9 3.758 12.699 5.804 53 1HG PRO 9 1HG PRO 9 4.898 9.931 5.529 54 2HG PRO 9 2HG PRO 9 4.749 10.951 6.994 55 1HD PRO 9 1HD PRO 9 2.986 8.913 6.176 56 2HD PRO 9 2HD PRO 9 2.593 10.173 7.356 57 H ARG 10 H ARG 10 3.468 12.541 2.356 58 HA ARG 10 HA ARG 10 3.125 10.253 0.538 59 1HB ARG 10 1HB ARG 10 4.141 13.103 0.174 60 2HB ARG 10 2HB ARG 10 4.024 11.935 -1.145 61 1HG ARG 10 1HG ARG 10 1.714 11.954 -1.215 62 2HG ARG 10 2HG ARG 10 1.540 12.281 0.500 63 1HD ARG 10 1HD ARG 10 0.812 14.252 -0.375 64 2HD ARG 10 2HD ARG 10 2.497 14.633 0.004 65 HE ARG 10 HE ARG 10 2.238 13.663 -2.684 66 1HH1 ARG 10 2HH2 ARG 10 1.651 16.527 -0.713 67 2HH1 ARG 10 1HH2 ARG 10 1.569 17.640 -2.034 68 1HH2 ARG 10 2HH1 ARG 10 2.097 15.112 -4.490 69 2HH2 ARG 10 1HH1 ARG 10 1.836 16.798 -4.240 70 H ALA 11 H ALA 11 4.821 9.545 2.596 71 HA ALA 11 HA ALA 11 7.524 9.727 1.896 72 1HB ALA 11 1HB ALA 11 6.025 7.758 3.669 73 2HB ALA 11 2HB ALA 11 7.795 7.921 3.582 74 3HB ALA 11 3HB ALA 11 6.810 9.268 4.186 75 H LEU 12 H LEU 12 8.493 8.710 0.219 76 HA LEU 12 HA LEU 12 7.210 6.751 -1.463 77 1HB LEU 12 1HB LEU 12 9.811 8.297 -1.298 78 2HB LEU 12 2HB LEU 12 9.761 6.929 -2.365 79 HG LEU 12 HG LEU 12 9.288 9.181 -3.341 80 1HD1 LEU 12 1HD1 LEU 12 7.692 8.277 -4.983 81 2HD1 LEU 12 2HD1 LEU 12 8.862 7.031 -4.526 82 3HD1 LEU 12 3HD1 LEU 12 7.216 6.994 -3.853 83 1HD2 LEU 12 1HD2 LEU 12 7.045 10.075 -3.357 84 2HD2 LEU 12 2HD2 LEU 12 6.477 8.812 -2.250 85 3HD2 LEU 12 3HD2 LEU 12 7.662 10.026 -1.705 86 H HIS 13 H HIS 13 7.195 5.615 1.006 87 HA HIS 13 HA HIS 13 9.567 3.858 1.316 88 1HB HIS 13 1HB HIS 13 8.473 5.012 3.276 89 2HB HIS 13 2HB HIS 13 7.029 4.043 3.002 90 HD1 HIS 13 HD1 HIS 13 7.115 2.379 5.050 91 HD2 HIS 13 HD2 HIS 13 10.778 2.840 3.023 92 HE1 HIS 13 HE1 HIS 13 8.755 0.716 6.091 93 H ARG 14 H ARG 14 8.842 3.145 -0.994 94 HA ARG 14 HA ARG 14 6.437 1.873 -1.506 95 1HB ARG 14 1HB ARG 14 9.159 1.257 -2.730 96 2HB ARG 14 2HB ARG 14 7.619 0.668 -3.361 97 1HG ARG 14 1HG ARG 14 6.862 3.096 -3.568 98 2HG ARG 14 2HG ARG 14 8.508 3.574 -3.128 99 1HD ARG 14 1HD ARG 14 8.300 3.647 -5.527 100 2HD ARG 14 2HD ARG 14 9.387 2.320 -5.087 101 HE ARG 14 HE ARG 14 6.848 1.199 -5.257 102 1HH1 ARG 14 2HH2 ARG 14 9.081 2.833 -7.465 103 2HH1 ARG 14 1HH2 ARG 14 8.655 1.966 -8.879 104 1HH2 ARG 14 2HH1 ARG 14 6.099 0.085 -7.153 105 2HH2 ARG 14 1HH1 ARG 14 6.856 0.254 -8.675 106 H VAL 15 H VAL 15 5.498 -0.107 -1.251 107 HA VAL 15 HA VAL 15 7.058 -2.348 -0.099 108 HB VAL 15 HB VAL 15 5.423 -2.813 1.557 109 1HG1 VAL 15 1HG1 VAL 15 6.077 0.056 1.831 110 2HG1 VAL 15 2HG1 VAL 15 6.043 -1.177 3.108 111 3HG1 VAL 15 3HG1 VAL 15 7.345 -1.163 1.888 112 1HG2 VAL 15 1HG2 VAL 15 3.929 -0.318 0.610 113 2HG2 VAL 15 2HG2 VAL 15 3.338 -2.004 0.611 114 3HG2 VAL 15 3HG2 VAL 15 3.614 -1.187 2.129 115 H CYS 16 H CYS 16 5.314 -4.322 0.173 116 HA CYS 16 HA CYS 16 3.758 -4.455 -2.353 117 1HB CYS 16 1HB CYS 16 5.877 -5.606 -2.438 118 2HB CYS 16 2HB CYS 16 5.575 -6.439 -0.943 119 H GLY 17 H GLY 17 1.723 -5.217 -2.224 120 1HA GLY 17 1HA GLY 17 0.692 -6.233 0.385 121 2HA GLY 17 2HA GLY 17 -0.283 -5.689 -0.974 122 H SER 18 H SER 18 -0.647 -8.154 0.227 123 HA SER 18 HA SER 18 0.551 -10.320 -0.606 124 1HB SER 18 1HB SER 18 -1.313 -11.613 -0.039 125 2HB SER 18 2HB SER 18 -1.533 -10.119 0.863 126 HG SER 18 HG SER 18 -3.041 -9.465 -0.793 127 H ASP 19 H ASP 19 -1.551 -8.651 -2.851 128 HA ASP 19 HA ASP 19 -1.607 -10.660 -4.870 129 1HB ASP 19 1HB ASP 19 -2.004 -7.664 -4.762 130 2HB ASP 19 2HB ASP 19 -2.200 -8.565 -6.270 131 H GLY 20 H GLY 20 1.196 -9.165 -3.691 132 1HA GLY 20 1HA GLY 20 3.290 -8.909 -4.630 133 2HA GLY 20 2HA GLY 20 2.681 -9.331 -6.224 134 H ASN 21 H ASN 21 0.498 -7.170 -4.970 135 HA ASN 21 HA ASN 21 1.182 -5.241 -6.862 136 1HB ASN 21 1HB ASN 21 -1.137 -6.050 -5.886 137 2HB ASN 21 2HB ASN 21 -0.924 -4.694 -4.768 138 1HD2 ASN 21 1HD2 ASN 21 -2.659 -5.385 -7.356 139 2HD2 ASN 21 2HD2 ASN 21 -2.454 -3.920 -8.305 140 H THR 22 H THR 22 2.873 -3.767 -6.522 141 HA THR 22 HA THR 22 3.740 -3.107 -3.976 142 HB THR 22 HB THR 22 4.247 -1.466 -6.469 143 HG1 THR 22 HG1 THR 22 5.656 -2.969 -7.071 144 1HG2 THR 22 1HG2 THR 22 6.096 -2.072 -4.114 145 2HG2 THR 22 2HG2 THR 22 6.407 -0.936 -5.408 146 3HG2 THR 22 3HG2 THR 22 5.159 -0.584 -4.202 147 H TYR 23 H TYR 23 3.507 -1.243 -2.704 148 HA TYR 23 HA TYR 23 1.335 0.704 -3.333 149 1HB TYR 23 1HB TYR 23 1.996 -0.887 -0.860 150 2HB TYR 23 2HB TYR 23 1.514 0.776 -0.633 151 HD1 TYR 23 HD1 TYR 23 0.384 -2.463 -2.162 152 HD2 TYR 23 HD2 TYR 23 -0.719 1.443 -0.711 153 HE1 TYR 23 HE1 TYR 23 -2.014 -3.088 -2.312 154 HE2 TYR 23 HE2 TYR 23 -3.106 0.844 -0.856 155 HH TYR 23 HH TYR 23 -4.610 -0.716 -1.607 156 H SER 24 H SER 24 1.922 2.836 -3.012 157 HA SER 24 HA SER 24 4.548 3.713 -3.032 158 1HB SER 24 1HB SER 24 2.537 5.094 -3.632 159 2HB SER 24 2HB SER 24 2.198 5.268 -1.898 160 HG SER 24 HG SER 24 4.439 6.101 -1.778 161 H ASN 25 H ASN 25 2.608 2.863 -0.164 162 HA ASN 25 HA ASN 25 4.858 2.696 1.435 163 1HB ASN 25 1HB ASN 25 4.274 4.368 3.226 164 2HB ASN 25 2HB ASN 25 4.938 5.004 1.767 165 1HD2 ASN 25 1HD2 ASN 25 4.075 6.956 1.305 166 2HD2 ASN 25 2HD2 ASN 25 2.492 7.470 1.831 167 HA PRO 26 HA PRO 26 2.163 -0.168 3.307 168 1HB PRO 26 1HB PRO 26 3.056 -0.491 5.851 169 2HB PRO 26 2HB PRO 26 3.971 -1.017 4.413 170 1HG PRO 26 1HG PRO 26 4.349 1.504 6.037 171 2HG PRO 26 2HG PRO 26 5.600 0.383 5.405 172 1HD PRO 26 1HD PRO 26 4.898 2.724 4.195 173 2HD PRO 26 2HD PRO 26 5.495 1.341 3.283 174 H CYS 27 H CYS 27 2.341 3.078 4.560 175 HA CYS 27 HA CYS 27 0.171 2.864 6.431 176 1HB CYS 27 1HB CYS 27 2.045 4.774 6.081 177 2HB CYS 27 2HB CYS 27 0.768 5.460 5.079 178 H MET 28 H MET 28 0.403 3.877 2.948 179 HA MET 28 HA MET 28 -2.424 4.216 2.676 180 1HB MET 28 1HB MET 28 -0.229 3.687 0.670 181 2HB MET 28 2HB MET 28 -1.937 3.642 0.216 182 1HG MET 28 1HG MET 28 -1.905 5.982 1.617 183 2HG MET 28 2HG MET 28 -0.269 5.983 0.971 184 1HE MET 28 1HE MET 28 -1.140 5.654 -2.931 185 2HE MET 28 2HE MET 28 0.093 5.378 -1.674 186 3HE MET 28 3HE MET 28 -1.239 4.215 -1.897 187 H LEU 29 H LEU 29 -0.437 1.258 2.540 188 HA LEU 29 HA LEU 29 -2.461 -0.496 1.546 189 1HB LEU 29 1HB LEU 29 -0.279 -1.167 1.589 190 2HB LEU 29 2HB LEU 29 -0.100 -0.985 3.358 191 HG LEU 29 HG LEU 29 -1.745 -2.963 2.086 192 1HD1 LEU 29 1HD1 LEU 29 1.203 -3.178 2.613 193 2HD1 LEU 29 2HD1 LEU 29 0.168 -4.587 2.305 194 3HD1 LEU 29 3HD1 LEU 29 0.339 -3.339 1.068 195 1HD2 LEU 29 1HD2 LEU 29 -1.115 -4.300 4.224 196 2HD2 LEU 29 2HD2 LEU 29 -0.561 -2.758 4.868 197 3HD2 LEU 29 3HD2 LEU 29 -2.276 -2.995 4.409 198 H THR 30 H THR 30 -1.456 -0.248 4.961 199 HA THR 30 HA THR 30 -3.771 -1.449 5.997 200 HB THR 30 HB THR 30 -1.756 -0.721 7.296 201 HG1 THR 30 HG1 THR 30 -3.008 -0.447 9.233 202 1HG2 THR 30 1HG2 THR 30 -1.727 1.370 8.400 203 2HG2 THR 30 2HG2 THR 30 -1.856 1.601 6.648 204 3HG2 THR 30 3HG2 THR 30 -3.293 1.839 7.683 205 H CYS 31 H CYS 31 -3.440 2.124 5.289 206 HA CYS 31 HA CYS 31 -5.850 2.879 6.043 207 1HB CYS 31 1HB CYS 31 -4.551 4.650 5.165 208 2HB CYS 31 2HB CYS 31 -4.049 3.700 3.793 209 H ALA 32 H ALA 32 -5.089 1.935 2.659 210 HA ALA 32 HA ALA 32 -7.535 1.648 1.482 211 1HB ALA 32 1HB ALA 32 -5.154 -0.232 1.213 212 2HB ALA 32 2HB ALA 32 -6.509 -0.086 0.087 213 3HB ALA 32 3HB ALA 32 -5.398 1.292 0.339 214 H LYS 33 H LYS 33 -5.848 -0.700 3.462 215 HA LYS 33 HA LYS 33 -7.661 -2.890 3.206 216 1HB LYS 33 1HB LYS 33 -5.317 -2.909 4.210 217 2HB LYS 33 2HB LYS 33 -6.052 -2.338 5.712 218 1HG LYS 33 1HG LYS 33 -7.563 -4.261 5.757 219 2HG LYS 33 2HG LYS 33 -6.910 -4.829 4.206 220 1HD LYS 33 1HD LYS 33 -4.831 -5.354 5.036 221 2HD LYS 33 2HD LYS 33 -5.025 -4.443 6.464 222 1HE LYS 33 1HE LYS 33 -6.869 -6.737 5.745 223 2HE LYS 33 2HE LYS 33 -5.340 -7.035 6.563 224 1HZ LYS 33 1HZ LYS 33 -7.588 -5.427 7.613 225 2HZ LYS 33 2HZ LYS 33 -7.135 -6.918 8.138 226 3HZ LYS 33 3HZ LYS 33 -6.144 -5.623 8.391 227 H HIS 34 H HIS 34 -7.457 -0.584 5.910 228 HA HIS 34 HA HIS 34 -10.006 -1.333 7.052 229 1HB HIS 34 1HB HIS 34 -7.761 0.464 7.673 230 2HB HIS 34 2HB HIS 34 -9.291 1.274 7.917 231 HD1 HIS 34 HD1 HIS 34 -10.176 0.948 10.304 232 HD2 HIS 34 HD2 HIS 34 -7.935 -2.297 8.839 233 HE1 HIS 34 HE1 HIS 34 -10.099 -0.796 12.176 234 H GLU 35 H GLU 35 -9.125 0.756 4.369 235 HA GLU 35 HA GLU 35 -11.476 2.375 4.607 236 1HB GLU 35 1HB GLU 35 -9.278 3.003 3.509 237 2HB GLU 35 2HB GLU 35 -9.765 2.037 2.129 238 1HG GLU 35 1HG GLU 35 -11.586 4.170 3.090 239 2HG GLU 35 2HG GLU 35 -10.095 4.655 2.331 240 H GLY 36 H GLY 36 -10.505 -0.054 2.158 241 1HA GLY 36 1HA GLY 36 -13.212 -1.231 2.065 242 2HA GLY 36 2HA GLY 36 -12.712 -0.282 0.657 243 H ASN 37 H ASN 37 -10.256 -2.176 2.484 244 HA ASN 37 HA ASN 37 -10.324 -4.191 0.262 245 1HB ASN 37 1HB ASN 37 -8.461 -2.206 0.153 246 2HB ASN 37 2HB ASN 37 -7.645 -3.223 1.247 247 1HD2 ASN 37 1HD2 ASN 37 -6.349 -2.851 -1.058 248 2HD2 ASN 37 2HD2 ASN 37 -6.499 -4.293 -2.043 249 HA PRO 38 HA PRO 38 -10.089 -5.825 4.656 250 1HB PRO 38 1HB PRO 38 -12.104 -7.715 4.540 251 2HB PRO 38 2HB PRO 38 -12.362 -5.996 4.977 252 1HG PRO 38 1HG PRO 38 -12.724 -7.301 2.261 253 2HG PRO 38 2HG PRO 38 -13.854 -6.209 3.126 254 1HD PRO 38 1HD PRO 38 -12.187 -5.265 1.204 255 2HD PRO 38 2HD PRO 38 -12.499 -4.312 2.689 256 H ASP 39 H ASP 39 -9.978 -7.212 1.491 257 HA ASP 39 HA ASP 39 -8.882 -9.812 2.121 258 1HB ASP 39 1HB ASP 39 -9.980 -8.402 -0.094 259 2HB ASP 39 2HB ASP 39 -8.319 -8.706 -0.538 260 H LEU 40 H LEU 40 -7.520 -6.579 1.934 261 HA LEU 40 HA LEU 40 -4.875 -7.402 0.909 262 1HB LEU 40 1HB LEU 40 -5.452 -5.196 0.281 263 2HB LEU 40 2HB LEU 40 -6.274 -4.885 1.817 264 HG LEU 40 HG LEU 40 -4.291 -4.620 2.987 265 1HD1 LEU 40 1HD1 LEU 40 -2.230 -5.037 2.312 266 2HD1 LEU 40 2HD1 LEU 40 -2.955 -5.970 1.003 267 3HD1 LEU 40 3HD1 LEU 40 -2.480 -4.312 0.672 268 1HD2 LEU 40 1HD2 LEU 40 -4.225 -2.885 0.473 269 2HD2 LEU 40 2HD2 LEU 40 -5.396 -2.691 1.778 270 3HD2 LEU 40 3HD2 LEU 40 -3.697 -2.450 2.098 271 H VAL 41 H VAL 41 -3.036 -7.385 2.329 272 HA VAL 41 HA VAL 41 -3.485 -7.272 5.182 273 HB VAL 41 HB VAL 41 -2.558 -9.483 5.542 274 1HG1 VAL 41 1HG1 VAL 41 -4.945 -9.842 3.690 275 2HG1 VAL 41 2HG1 VAL 41 -4.422 -10.904 4.983 276 3HG1 VAL 41 3HG1 VAL 41 -5.064 -9.305 5.394 277 1HG2 VAL 41 1HG2 VAL 41 -2.822 -10.016 2.559 278 2HG2 VAL 41 2HG2 VAL 41 -1.281 -9.793 3.450 279 3HG2 VAL 41 3HG2 VAL 41 -2.317 -11.165 3.807 280 H GLN 42 H GLN 42 -1.421 -6.871 6.215 281 HA GLN 42 HA GLN 42 0.764 -5.966 4.495 282 1HB GLN 42 1HB GLN 42 0.282 -4.813 6.637 283 2HB GLN 42 2HB GLN 42 0.576 -6.310 7.517 284 1HG GLN 42 1HG GLN 42 2.545 -4.939 7.705 285 2HG GLN 42 2HG GLN 42 2.956 -6.312 6.696 286 1HE2 GLN 42 1HE2 GLN 42 4.844 -4.912 6.007 287 2HE2 GLN 42 2HE2 GLN 42 4.505 -3.763 4.730 288 H VAL 43 H VAL 43 1.029 -7.940 3.297 289 HA VAL 43 HA VAL 43 1.747 -10.396 4.387 290 HB VAL 43 HB VAL 43 3.181 -10.546 2.169 291 1HG1 VAL 43 1HG1 VAL 43 1.281 -11.310 1.011 292 2HG1 VAL 43 2HG1 VAL 43 0.918 -11.606 2.704 293 3HG1 VAL 43 3HG1 VAL 43 0.208 -10.187 1.900 294 1HG2 VAL 43 1HG2 VAL 43 2.436 -9.071 0.376 295 2HG2 VAL 43 2HG2 VAL 43 1.356 -8.188 1.467 296 3HG2 VAL 43 3HG2 VAL 43 3.124 -8.071 1.656 297 H HIS 44 H HIS 44 3.756 -7.593 3.536 298 HA HIS 44 HA HIS 44 5.594 -7.508 5.567 299 1HB HIS 44 1HB HIS 44 6.589 -9.530 5.249 300 2HB HIS 44 2HB HIS 44 6.173 -9.624 3.542 301 HD1 HIS 44 HD1 HIS 44 7.884 -8.607 1.795 302 HD2 HIS 44 HD2 HIS 44 9.018 -8.318 5.833 303 HE1 HIS 44 HE1 HIS 44 10.374 -8.143 1.810 304 H GLU 45 H GLU 45 7.155 -5.878 5.101 305 HA GLU 45 HA GLU 45 6.332 -3.876 3.222 306 1HB GLU 45 1HB GLU 45 8.181 -2.617 4.163 307 2HB GLU 45 2HB GLU 45 7.236 -3.337 5.439 308 1HG GLU 45 1HG GLU 45 9.799 -4.647 4.405 309 2HG GLU 45 2HG GLU 45 9.834 -3.351 5.584 310 H GLY 46 H GLY 46 8.599 -2.768 2.181 311 1HA GLY 46 1HA GLY 46 10.195 -2.905 0.547 312 2HA GLY 46 2HA GLY 46 10.282 -4.661 0.791 313 HA PRO 47 HA PRO 47 7.323 -3.478 -2.758 314 1HB PRO 47 1HB PRO 47 8.683 -2.609 -4.908 315 2HB PRO 47 2HB PRO 47 8.332 -1.541 -3.509 316 1HG PRO 47 1HG PRO 47 10.922 -3.029 -4.059 317 2HG PRO 47 2HG PRO 47 10.705 -1.292 -3.662 318 1HD PRO 47 1HD PRO 47 11.267 -3.203 -1.754 319 2HD PRO 47 2HD PRO 47 10.279 -1.756 -1.409 320 H CYS 48 H CYS 48 6.632 -5.082 -4.194 321 HA CYS 48 HA CYS 48 8.374 -7.455 -4.462 322 1HB CYS 48 1HB CYS 48 5.495 -6.878 -5.199 323 2HB CYS 48 2HB CYS 48 6.299 -8.326 -5.753 324 H ASP 49 H ASP 49 6.802 -5.044 -6.677 325 HA ASP 49 HA ASP 49 7.970 -6.056 -9.000 326 1HB ASP 49 1HB ASP 49 5.974 -4.460 -8.695 327 2HB ASP 49 2HB ASP 49 7.167 -3.168 -8.559 328 H GLU 50 H GLU 50 9.607 -4.741 -10.265 329 HA GLU 50 HA GLU 50 12.137 -4.813 -8.893 330 1HB GLU 50 1HB GLU 50 11.263 -3.769 -11.614 331 2HB GLU 50 2HB GLU 50 12.939 -3.691 -11.082 332 1HG GLU 50 1HG GLU 50 11.497 -6.356 -10.987 333 2HG GLU 50 2HG GLU 50 12.064 -5.727 -12.529 334 H HIS 51 H HIS 51 10.539 -1.980 -10.448 335 HA HIS 51 HA HIS 51 10.871 -0.279 -8.178 336 1HB HIS 51 1HB HIS 51 12.565 1.317 -9.295 337 2HB HIS 51 2HB HIS 51 13.122 -0.103 -8.462 338 HD1 HIS 51 HD1 HIS 51 15.276 -0.644 -9.691 339 HD2 HIS 51 HD2 HIS 51 11.989 0.018 -12.245 340 HE1 HIS 51 HE1 HIS 51 16.062 -1.202 -12.060 341 H ASP 52 H ASP 52 8.617 -0.876 -10.031 342 HA ASP 52 HA ASP 52 7.721 1.625 -10.875 343 1HB ASP 52 1HB ASP 52 9.219 -0.158 -12.800 344 2HB ASP 52 2HB ASP 52 7.755 0.585 -13.392 345 H HIS 53 H HIS 53 5.843 0.489 -12.885 346 HA HIS 53 HA HIS 53 4.497 -1.659 -11.432 347 1HB HIS 53 1HB HIS 53 4.007 0.421 -10.080 348 2HB HIS 53 2HB HIS 53 3.240 1.122 -11.502 349 HD1 HIS 53 HD1 HIS 53 2.865 -2.238 -9.555 350 HD2 HIS 53 HD2 HIS 53 0.664 0.735 -11.553 351 HE1 HIS 53 HE1 HIS 53 0.392 -2.861 -9.306 352 H ASP 54 H ASP 54 5.483 -1.763 -13.984 353 HA ASP 54 HA ASP 54 3.272 -1.894 -15.804 354 1HB ASP 54 1HB ASP 54 4.224 -0.115 -17.327 355 2HB ASP 54 2HB ASP 54 3.381 0.468 -15.911 356 H PHE 55 H PHE 55 4.095 -2.558 -17.963 357 HA PHE 55 HA PHE 55 6.300 -4.486 -17.674 358 1HB PHE 55 2HB PHE 55 4.050 -4.017 -19.666 359 2HB PHE 55 1HB PHE 55 5.449 -4.949 -20.136 360 HD1 PHE 55 HD1 PHE 55 6.191 -6.820 -18.311 361 HD2 PHE 55 HD2 PHE 55 2.201 -5.344 -18.998 362 HE1 PHE 55 HE1 PHE 55 5.254 -8.970 -17.489 363 HE2 PHE 55 HE2 PHE 55 1.265 -7.496 -18.185 364 HZ PHE 55 HZ PHE 55 2.790 -9.314 -17.438 Start of MODEL 2 1 1H PHE 1 1H PHE 1 -14.554 6.495 5.871 2 2H PHE 1 2H PHE 1 -15.482 5.783 4.710 3 3H PHE 1 3H PHE 1 -15.004 4.908 6.025 4 HA PHE 1 HA PHE 1 -12.712 5.016 5.304 5 1HB PHE 1 2HB PHE 1 -13.162 3.909 2.974 6 2HB PHE 1 1HB PHE 1 -13.492 3.101 4.497 7 HD1 PHE 1 HD1 PHE 1 -14.995 4.627 1.477 8 HD2 PHE 1 HD2 PHE 1 -15.777 2.557 5.188 9 HE1 PHE 1 HE1 PHE 1 -17.334 4.215 0.767 10 HE2 PHE 1 HE2 PHE 1 -18.111 2.159 4.469 11 HZ PHE 1 HZ PHE 1 -18.894 2.978 2.258 12 H GLN 2 H GLN 2 -11.537 6.795 4.889 13 HA GLN 2 HA GLN 2 -10.892 7.090 2.367 14 1HB GLN 2 1HB GLN 2 -13.063 8.858 2.575 15 2HB GLN 2 2HB GLN 2 -11.702 9.922 2.744 16 1HG GLN 2 1HG GLN 2 -12.124 7.954 0.464 17 2HG GLN 2 2HG GLN 2 -12.280 9.716 0.409 18 1HE2 GLN 2 1HE2 GLN 2 -10.118 7.012 0.185 19 2HE2 GLN 2 2HE2 GLN 2 -8.603 7.932 0.124 20 H GLY 3 H GLY 3 -10.820 10.047 4.319 21 1HA GLY 3 1HA GLY 3 -7.933 9.937 4.579 22 2HA GLY 3 2HA GLY 3 -8.998 11.195 5.206 23 H ASN 4 H ASN 4 -10.553 8.833 6.577 24 HA ASN 4 HA ASN 4 -9.135 8.914 9.043 25 1HB ASN 4 1HB ASN 4 -11.714 8.336 8.506 26 2HB ASN 4 2HB ASN 4 -11.120 6.691 8.766 27 1HD2 ASN 4 1HD2 ASN 4 -9.010 7.433 10.729 28 2HD2 ASN 4 2HD2 ASN 4 -9.916 7.878 12.175 29 HA PRO 5 HA PRO 5 -7.062 4.798 7.848 30 1HB PRO 5 1HB PRO 5 -7.292 4.244 5.088 31 2HB PRO 5 2HB PRO 5 -8.016 3.323 6.434 32 1HG PRO 5 1HG PRO 5 -9.163 5.252 4.527 33 2HG PRO 5 2HG PRO 5 -9.958 3.902 5.375 34 1HD PRO 5 1HD PRO 5 -10.272 6.567 6.108 35 2HD PRO 5 2HD PRO 5 -10.406 5.200 7.250 36 H CYS 6 H CYS 6 -7.320 7.180 5.043 37 HA CYS 6 HA CYS 6 -4.383 7.165 4.930 38 1HB CYS 6 1HB CYS 6 -6.574 8.097 3.130 39 2HB CYS 6 2HB CYS 6 -5.006 8.863 2.988 40 H GLU 7 H GLU 7 -4.392 8.141 7.229 41 HA GLU 7 HA GLU 7 -4.405 11.091 7.178 42 1HB GLU 7 1HB GLU 7 -3.592 10.956 9.436 43 2HB GLU 7 2HB GLU 7 -4.928 9.823 9.236 44 1HG GLU 7 1HG GLU 7 -3.339 7.930 9.103 45 2HG GLU 7 2HG GLU 7 -1.970 9.041 9.170 46 H CYS 8 H CYS 8 -2.293 8.689 6.142 47 HA CYS 8 HA CYS 8 0.113 9.645 7.239 48 1HB CYS 8 1HB CYS 8 -0.827 7.411 5.535 49 2HB CYS 8 2HB CYS 8 0.876 7.778 5.351 50 HA PRO 9 HA PRO 9 2.065 12.217 4.361 51 1HB PRO 9 1HB PRO 9 4.716 11.735 4.646 52 2HB PRO 9 2HB PRO 9 3.723 12.297 6.026 53 1HG PRO 9 1HG PRO 9 4.535 9.448 5.359 54 2HG PRO 9 2HG PRO 9 4.673 10.293 6.932 55 1HD PRO 9 1HD PRO 9 2.589 8.654 6.241 56 2HD PRO 9 2HD PRO 9 2.392 10.003 7.369 57 H ARG 10 H ARG 10 3.453 12.345 2.403 58 HA ARG 10 HA ARG 10 3.067 10.016 0.619 59 1HB ARG 10 1HB ARG 10 3.882 12.931 0.220 60 2HB ARG 10 2HB ARG 10 3.987 11.737 -1.061 61 1HG ARG 10 1HG ARG 10 2.011 12.965 -1.360 62 2HG ARG 10 2HG ARG 10 1.603 11.303 -1.000 63 1HD ARG 10 1HD ARG 10 1.540 13.445 1.165 64 2HD ARG 10 2HD ARG 10 0.231 13.335 0.000 65 HE ARG 10 HE ARG 10 0.512 11.753 2.318 66 1HH1 ARG 10 2HH2 ARG 10 -0.520 11.330 -1.040 67 2HH1 ARG 10 1HH2 ARG 10 -1.580 10.006 -0.676 68 1HH2 ARG 10 2HH1 ARG 10 -0.876 10.142 2.811 69 2HH2 ARG 10 1HH1 ARG 10 -1.778 9.281 1.583 70 H ALA 11 H ALA 11 4.808 9.442 2.686 71 HA ALA 11 HA ALA 11 7.502 9.712 1.994 72 1HB ALA 11 1HB ALA 11 7.807 7.974 3.755 73 2HB ALA 11 2HB ALA 11 6.800 9.323 4.306 74 3HB ALA 11 3HB ALA 11 6.042 7.778 3.843 75 H LEU 12 H LEU 12 8.542 8.670 0.383 76 HA LEU 12 HA LEU 12 7.375 6.587 -1.210 77 1HB LEU 12 1HB LEU 12 9.960 8.180 -1.054 78 2HB LEU 12 2HB LEU 12 9.874 6.818 -2.130 79 HG LEU 12 HG LEU 12 9.475 9.004 -3.158 80 1HD1 LEU 12 1HD1 LEU 12 7.732 8.200 -4.692 81 2HD1 LEU 12 2HD1 LEU 12 8.795 6.866 -4.238 82 3HD1 LEU 12 3HD1 LEU 12 7.185 7.010 -3.496 83 1HD2 LEU 12 1HD2 LEU 12 6.724 8.962 -1.892 84 2HD2 LEU 12 2HD2 LEU 12 8.044 10.095 -1.508 85 3HD2 LEU 12 3HD2 LEU 12 7.319 10.092 -3.119 86 H HIS 13 H HIS 13 7.406 5.540 1.327 87 HA HIS 13 HA HIS 13 9.790 3.743 1.569 88 1HB HIS 13 1HB HIS 13 7.484 4.229 3.487 89 2HB HIS 13 2HB HIS 13 8.877 3.184 3.772 90 HD1 HIS 13 HD1 HIS 13 8.333 5.536 5.760 91 HD2 HIS 13 HD2 HIS 13 10.856 5.708 2.390 92 HE1 HIS 13 HE1 HIS 13 9.998 7.438 6.172 93 H ARG 14 H ARG 14 8.605 3.158 -0.628 94 HA ARG 14 HA ARG 14 6.291 1.803 -0.895 95 1HB ARG 14 1HB ARG 14 8.896 1.135 -2.303 96 2HB ARG 14 2HB ARG 14 7.315 0.639 -2.870 97 1HG ARG 14 1HG ARG 14 6.819 2.628 -3.793 98 2HG ARG 14 2HG ARG 14 7.448 3.572 -2.451 99 1HD ARG 14 1HD ARG 14 9.224 2.191 -4.513 100 2HD ARG 14 2HD ARG 14 8.717 3.897 -4.591 101 HE ARG 14 HE ARG 14 9.757 3.301 -2.015 102 1HH1 ARG 14 2HH2 ARG 14 11.082 3.525 -5.285 103 2HH1 ARG 14 1HH2 ARG 14 12.509 4.390 -4.831 104 1HH2 ARG 14 2HH1 ARG 14 11.386 4.738 -1.456 105 2HH2 ARG 14 1HH1 ARG 14 12.781 4.994 -2.488 106 H VAL 15 H VAL 15 5.501 -0.296 -0.969 107 HA VAL 15 HA VAL 15 7.092 -2.458 0.297 108 HB VAL 15 HB VAL 15 5.198 -2.832 1.883 109 1HG1 VAL 15 1HG1 VAL 15 5.881 -1.205 3.459 110 2HG1 VAL 15 2HG1 VAL 15 7.300 -1.581 2.443 111 3HG1 VAL 15 3HG1 VAL 15 6.399 -0.097 2.176 112 1HG2 VAL 15 1HG2 VAL 15 4.258 -0.037 1.047 113 2HG2 VAL 15 2HG2 VAL 15 3.404 -1.557 0.696 114 3HG2 VAL 15 3HG2 VAL 15 3.642 -1.081 2.350 115 H CYS 16 H CYS 16 6.217 -4.549 0.001 116 HA CYS 16 HA CYS 16 4.361 -4.827 -2.262 117 1HB CYS 16 1HB CYS 16 6.404 -6.112 -2.034 118 2HB CYS 16 2HB CYS 16 5.944 -6.754 -0.521 119 H GLY 17 H GLY 17 2.168 -5.274 -2.089 120 1HA GLY 17 1HA GLY 17 1.088 -6.333 0.468 121 2HA GLY 17 2HA GLY 17 0.145 -5.707 -0.883 122 H SER 18 H SER 18 -0.207 -8.216 0.248 123 HA SER 18 HA SER 18 1.003 -10.375 -0.580 124 1HB SER 18 1HB SER 18 -1.027 -11.603 -0.026 125 2HB SER 18 2HB SER 18 -0.923 -10.174 0.964 126 HG SER 18 HG SER 18 -2.664 -10.515 -1.202 127 H ASP 19 H ASP 19 -0.928 -8.670 -2.858 128 HA ASP 19 HA ASP 19 -1.096 -10.826 -4.816 129 1HB ASP 19 1HB ASP 19 -1.937 -8.009 -4.549 130 2HB ASP 19 2HB ASP 19 -1.395 -8.350 -6.170 131 H GLY 20 H GLY 20 1.662 -9.308 -3.647 132 1HA GLY 20 1HA GLY 20 3.795 -9.050 -4.585 133 2HA GLY 20 2HA GLY 20 3.151 -9.340 -6.206 134 H ASN 21 H ASN 21 0.908 -7.495 -4.957 135 HA ASN 21 HA ASN 21 1.258 -5.288 -6.593 136 1HB ASN 21 1HB ASN 21 -0.873 -6.253 -6.131 137 2HB ASN 21 2HB ASN 21 -0.641 -6.117 -4.371 138 1HD2 ASN 21 1HD2 ASN 21 -0.474 -3.644 -7.123 139 2HD2 ASN 21 2HD2 ASN 21 -1.830 -2.788 -6.410 140 H THR 22 H THR 22 3.033 -3.986 -6.095 141 HA THR 22 HA THR 22 3.702 -3.255 -3.500 142 HB THR 22 HB THR 22 4.526 -1.973 -6.111 143 HG1 THR 22 HG1 THR 22 5.244 -4.017 -6.150 144 1HG2 THR 22 1HG2 THR 22 6.553 -1.282 -4.868 145 2HG2 THR 22 2HG2 THR 22 5.119 -0.503 -4.171 146 3HG2 THR 22 3HG2 THR 22 5.867 -1.900 -3.365 147 H TYR 23 H TYR 23 3.408 -1.297 -2.282 148 HA TYR 23 HA TYR 23 1.484 0.748 -3.300 149 1HB TYR 23 1HB TYR 23 1.643 -0.614 -0.586 150 2HB TYR 23 2HB TYR 23 1.057 1.020 -0.724 151 HD1 TYR 23 HD1 TYR 23 0.321 -2.504 -1.747 152 HD2 TYR 23 HD2 TYR 23 -1.159 1.541 -1.412 153 HE1 TYR 23 HE1 TYR 23 -1.991 -3.314 -2.096 154 HE2 TYR 23 HE2 TYR 23 -3.451 0.743 -1.804 155 HH TYR 23 HH TYR 23 -4.668 -1.101 -2.702 156 H SER 24 H SER 24 2.080 2.923 -2.624 157 HA SER 24 HA SER 24 4.787 3.422 -2.616 158 1HB SER 24 1HB SER 24 2.685 5.346 -1.627 159 2HB SER 24 2HB SER 24 4.164 5.708 -2.532 160 HG SER 24 HG SER 24 3.251 4.763 -4.349 161 H ASN 25 H ASN 25 2.788 2.798 0.240 162 HA ASN 25 HA ASN 25 5.047 2.486 1.815 163 1HB ASN 25 1HB ASN 25 4.367 4.128 3.691 164 2HB ASN 25 2HB ASN 25 5.206 4.791 2.316 165 1HD2 ASN 25 1HD2 ASN 25 4.353 6.666 1.599 166 2HD2 ASN 25 2HD2 ASN 25 2.759 7.273 2.071 167 HA PRO 26 HA PRO 26 2.272 -0.358 3.592 168 1HB PRO 26 1HB PRO 26 2.860 -0.564 6.227 169 2HB PRO 26 2HB PRO 26 3.881 -1.189 4.898 170 1HG PRO 26 1HG PRO 26 4.204 1.368 6.441 171 2HG PRO 26 2HG PRO 26 5.461 0.177 5.957 172 1HD PRO 26 1HD PRO 26 5.020 2.479 4.614 173 2HD PRO 26 2HD PRO 26 5.529 1.012 3.777 174 H CYS 27 H CYS 27 2.315 2.889 4.873 175 HA CYS 27 HA CYS 27 -0.128 2.705 6.377 176 1HB CYS 27 1HB CYS 27 1.785 4.547 6.428 177 2HB CYS 27 2HB CYS 27 0.841 5.265 5.132 178 H MET 28 H MET 28 0.656 3.849 3.014 179 HA MET 28 HA MET 28 -2.060 4.348 2.300 180 1HB MET 28 1HB MET 28 0.358 3.682 0.591 181 2HB MET 28 2HB MET 28 -1.236 4.054 -0.069 182 1HG MET 28 1HG MET 28 -0.653 6.065 1.894 183 2HG MET 28 2HG MET 28 0.789 5.879 0.913 184 1HE MET 28 1HE MET 28 0.071 5.368 -1.934 185 2HE MET 28 2HE MET 28 -0.314 6.955 -2.633 186 3HE MET 28 3HE MET 28 1.062 6.791 -1.526 187 H LEU 29 H LEU 29 -0.175 1.332 2.138 188 HA LEU 29 HA LEU 29 -2.205 -0.386 1.070 189 1HB LEU 29 1HB LEU 29 -0.114 -1.196 1.201 190 2HB LEU 29 2HB LEU 29 0.132 -0.799 2.917 191 HG LEU 29 HG LEU 29 -1.281 -3.045 1.722 192 1HD1 LEU 29 1HD1 LEU 29 0.579 -4.420 2.512 193 2HD1 LEU 29 2HD1 LEU 29 1.141 -3.133 1.445 194 3HD1 LEU 29 3HD1 LEU 29 1.343 -2.969 3.202 195 1HD2 LEU 29 1HD2 LEU 29 -2.358 -2.817 3.893 196 2HD2 LEU 29 2HD2 LEU 29 -1.161 -4.085 4.082 197 3HD2 LEU 29 3HD2 LEU 29 -0.787 -2.464 4.676 198 H THR 30 H THR 30 -1.325 -0.077 4.502 199 HA THR 30 HA THR 30 -3.653 -1.403 5.358 200 HB THR 30 HB THR 30 -1.475 -0.536 6.623 201 HG1 THR 30 HG1 THR 30 -2.350 -1.478 8.377 202 1HG2 THR 30 1HG2 THR 30 -3.660 1.220 7.759 203 2HG2 THR 30 2HG2 THR 30 -1.993 1.038 8.363 204 3HG2 THR 30 3HG2 THR 30 -2.288 1.777 6.777 205 H CYS 31 H CYS 31 -3.278 2.102 4.766 206 HA CYS 31 HA CYS 31 -5.702 2.959 5.586 207 1HB CYS 31 1HB CYS 31 -4.333 4.705 4.798 208 2HB CYS 31 2HB CYS 31 -3.859 3.800 3.367 209 H ALA 32 H ALA 32 -4.854 2.007 2.235 210 HA ALA 32 HA ALA 32 -7.302 1.742 0.996 211 1HB ALA 32 1HB ALA 32 -5.142 1.437 -0.081 212 2HB ALA 32 2HB ALA 32 -4.937 -0.127 0.740 213 3HB ALA 32 3HB ALA 32 -6.265 0.074 -0.404 214 H LYS 33 H LYS 33 -5.669 -0.630 2.970 215 HA LYS 33 HA LYS 33 -7.436 -2.819 2.732 216 1HB LYS 33 1HB LYS 33 -5.137 -2.801 3.813 217 2HB LYS 33 2HB LYS 33 -5.914 -2.167 5.268 218 1HG LYS 33 1HG LYS 33 -7.410 -4.076 5.368 219 2HG LYS 33 2HG LYS 33 -6.728 -4.720 3.865 220 1HD LYS 33 1HD LYS 33 -4.667 -5.206 4.755 221 2HD LYS 33 2HD LYS 33 -4.887 -4.235 6.146 222 1HE LYS 33 1HE LYS 33 -6.661 -6.599 5.432 223 2HE LYS 33 2HE LYS 33 -5.217 -6.788 6.426 224 1HZ LYS 33 1HZ LYS 33 -7.253 -6.615 7.731 225 2HZ LYS 33 2HZ LYS 33 -6.269 -5.331 8.070 226 3HZ LYS 33 3HZ LYS 33 -7.585 -5.141 7.090 227 H HIS 34 H HIS 34 -7.390 -0.418 5.382 228 HA HIS 34 HA HIS 34 -10.022 -1.177 6.345 229 1HB HIS 34 1HB HIS 34 -7.971 0.944 6.942 230 2HB HIS 34 2HB HIS 34 -9.628 1.286 7.381 231 HD1 HIS 34 HD1 HIS 34 -6.685 -0.453 8.764 232 HD2 HIS 34 HD2 HIS 34 -10.881 -0.817 8.903 233 HE1 HIS 34 HE1 HIS 34 -7.246 -1.893 10.822 234 H GLU 35 H GLU 35 -8.922 0.939 3.795 235 HA GLU 35 HA GLU 35 -11.346 2.574 3.902 236 1HB GLU 35 1HB GLU 35 -8.984 3.145 3.000 237 2HB GLU 35 2HB GLU 35 -9.546 2.495 1.475 238 1HG GLU 35 1HG GLU 35 -11.078 4.655 2.982 239 2HG GLU 35 2HG GLU 35 -9.605 5.061 2.163 240 H GLY 36 H GLY 36 -10.257 -0.064 1.736 241 1HA GLY 36 1HA GLY 36 -12.960 -1.112 1.475 242 2HA GLY 36 2HA GLY 36 -12.434 -0.231 0.042 243 H ASN 37 H ASN 37 -10.057 -2.150 1.962 244 HA ASN 37 HA ASN 37 -10.132 -4.281 -0.152 245 1HB ASN 37 1HB ASN 37 -8.239 -2.347 -0.408 246 2HB ASN 37 2HB ASN 37 -7.454 -3.245 0.798 247 1HD2 ASN 37 1HD2 ASN 37 -6.261 -3.030 -1.706 248 2HD2 ASN 37 2HD2 ASN 37 -6.335 -4.625 -2.415 249 HA PRO 38 HA PRO 38 -9.943 -5.629 4.345 250 1HB PRO 38 1HB PRO 38 -11.904 -7.566 4.323 251 2HB PRO 38 2HB PRO 38 -12.222 -5.827 4.608 252 1HG PRO 38 1HG PRO 38 -12.445 -7.354 1.993 253 2HG PRO 38 2HG PRO 38 -13.654 -6.254 2.735 254 1HD PRO 38 1HD PRO 38 -11.959 -5.382 0.801 255 2HD PRO 38 2HD PRO 38 -12.355 -4.333 2.199 256 H ASP 39 H ASP 39 -9.835 -7.212 1.285 257 HA ASP 39 HA ASP 39 -8.682 -9.745 2.021 258 1HB ASP 39 1HB ASP 39 -9.744 -8.301 -0.313 259 2HB ASP 39 2HB ASP 39 -8.221 -9.061 -0.714 260 H LEU 40 H LEU 40 -7.317 -6.520 1.658 261 HA LEU 40 HA LEU 40 -4.680 -7.395 0.686 262 1HB LEU 40 1HB LEU 40 -5.252 -5.217 -0.002 263 2HB LEU 40 2HB LEU 40 -6.065 -4.851 1.523 264 HG LEU 40 HG LEU 40 -4.111 -4.531 2.670 265 1HD1 LEU 40 1HD1 LEU 40 -2.026 -4.991 2.077 266 2HD1 LEU 40 2HD1 LEU 40 -2.728 -5.990 0.797 267 3HD1 LEU 40 3HD1 LEU 40 -2.235 -4.355 0.397 268 1HD2 LEU 40 1HD2 LEU 40 -5.069 -2.590 1.468 269 2HD2 LEU 40 2HD2 LEU 40 -3.309 -2.436 1.515 270 3HD2 LEU 40 3HD2 LEU 40 -4.112 -2.980 0.045 271 H VAL 41 H VAL 41 -2.847 -7.382 2.104 272 HA VAL 41 HA VAL 41 -3.309 -7.187 4.973 273 HB VAL 41 HB VAL 41 -2.233 -9.399 5.284 274 1HG1 VAL 41 1HG1 VAL 41 -4.791 -9.726 3.677 275 2HG1 VAL 41 2HG1 VAL 41 -4.157 -10.782 4.939 276 3HG1 VAL 41 3HG1 VAL 41 -4.735 -9.158 5.367 277 1HG2 VAL 41 1HG2 VAL 41 -2.171 -11.047 3.472 278 2HG2 VAL 41 2HG2 VAL 41 -2.762 -9.848 2.315 279 3HG2 VAL 41 3HG2 VAL 41 -1.162 -9.657 3.083 280 H GLN 42 H GLN 42 -1.336 -6.776 6.085 281 HA GLN 42 HA GLN 42 0.969 -5.917 4.545 282 1HB GLN 42 1HB GLN 42 0.199 -4.951 6.799 283 2HB GLN 42 2HB GLN 42 0.768 -6.434 7.543 284 1HG GLN 42 1HG GLN 42 2.608 -4.986 7.761 285 2HG GLN 42 2HG GLN 42 3.060 -5.940 6.354 286 1HE2 GLN 42 1HE2 GLN 42 3.921 -4.571 4.600 287 2HE2 GLN 42 2HE2 GLN 42 3.329 -2.944 4.433 288 H VAL 43 H VAL 43 1.309 -7.909 3.312 289 HA VAL 43 HA VAL 43 2.094 -10.337 4.427 290 HB VAL 43 HB VAL 43 3.663 -10.409 2.329 291 1HG1 VAL 43 1HG1 VAL 43 1.851 -11.220 1.023 292 2HG1 VAL 43 2HG1 VAL 43 1.669 -11.743 2.684 293 3HG1 VAL 43 3HG1 VAL 43 0.678 -10.392 2.110 294 1HG2 VAL 43 1HG2 VAL 43 3.350 -7.928 1.802 295 2HG2 VAL 43 2HG2 VAL 43 2.890 -9.003 0.483 296 3HG2 VAL 43 3HG2 VAL 43 1.640 -8.259 1.509 297 H HIS 44 H HIS 44 4.011 -7.395 3.607 298 HA HIS 44 HA HIS 44 5.758 -7.563 5.804 299 1HB HIS 44 1HB HIS 44 7.833 -8.116 4.728 300 2HB HIS 44 2HB HIS 44 6.750 -9.462 4.638 301 HD1 HIS 44 HD1 HIS 44 9.194 -7.901 2.552 302 HD2 HIS 44 HD2 HIS 44 5.273 -9.201 1.940 303 HE1 HIS 44 HE1 HIS 44 9.015 -8.580 0.087 304 H GLU 45 H GLU 45 7.777 -6.042 5.139 305 HA GLU 45 HA GLU 45 6.859 -3.539 3.877 306 1HB GLU 45 1HB GLU 45 8.029 -3.940 6.333 307 2HB GLU 45 2HB GLU 45 9.482 -3.791 5.381 308 1HG GLU 45 1HG GLU 45 7.304 -1.686 5.155 309 2HG GLU 45 2HG GLU 45 8.262 -1.766 6.611 310 H GLY 46 H GLY 46 9.021 -2.576 2.695 311 1HA GLY 46 1HA GLY 46 10.468 -2.664 1.022 312 2HA GLY 46 2HA GLY 46 10.704 -4.406 1.247 313 HA PRO 47 HA PRO 47 7.498 -3.397 -2.219 314 1HB PRO 47 1HB PRO 47 8.779 -2.403 -4.380 315 2HB PRO 47 2HB PRO 47 8.299 -1.378 -2.996 316 1HG PRO 47 1HG PRO 47 11.031 -2.566 -3.548 317 2HG PRO 47 2HG PRO 47 10.623 -0.877 -3.105 318 1HD PRO 47 1HD PRO 47 11.412 -2.774 -1.273 319 2HD PRO 47 2HD PRO 47 10.307 -1.441 -0.864 320 H CYS 48 H CYS 48 6.920 -5.016 -3.619 321 HA CYS 48 HA CYS 48 8.867 -7.186 -4.191 322 1HB CYS 48 1HB CYS 48 5.903 -6.799 -4.677 323 2HB CYS 48 2HB CYS 48 6.773 -8.074 -5.491 324 H ASP 49 H ASP 49 6.403 -5.614 -6.283 325 HA ASP 49 HA ASP 49 8.072 -4.736 -8.327 326 1HB ASP 49 1HB ASP 49 8.385 -7.206 -8.580 327 2HB ASP 49 2HB ASP 49 6.640 -7.425 -8.544 328 H GLU 50 H GLU 50 6.510 -4.302 -10.217 329 HA GLU 50 HA GLU 50 4.252 -4.828 -10.842 330 1HB GLU 50 1HB GLU 50 3.032 -4.581 -8.800 331 2HB GLU 50 2HB GLU 50 3.352 -2.835 -8.747 332 1HG GLU 50 1HG GLU 50 2.080 -2.592 -10.879 333 2HG GLU 50 2HG GLU 50 1.864 -4.336 -10.949 334 H HIS 51 H HIS 51 4.895 -1.512 -9.856 335 HA HIS 51 HA HIS 51 5.507 -0.709 -12.601 336 1HB HIS 51 1HB HIS 51 3.879 1.016 -12.724 337 2HB HIS 51 2HB HIS 51 3.049 -0.504 -12.456 338 HD1 HIS 51 HD1 HIS 51 3.110 2.957 -11.253 339 HD2 HIS 51 HD2 HIS 51 2.234 -0.820 -9.620 340 HE1 HIS 51 HE1 HIS 51 1.709 3.359 -9.142 341 H ASP 52 H ASP 52 7.647 -0.503 -11.716 342 HA ASP 52 HA ASP 52 8.293 1.044 -9.496 343 1HB ASP 52 1HB ASP 52 10.544 1.254 -10.604 344 2HB ASP 52 2HB ASP 52 9.957 -0.379 -10.318 345 H HIS 53 H HIS 53 9.084 3.161 -9.302 346 HA HIS 53 HA HIS 53 8.876 5.137 -11.379 347 1HB HIS 53 1HB HIS 53 7.037 6.430 -10.281 348 2HB HIS 53 2HB HIS 53 6.524 4.948 -11.057 349 HD1 HIS 53 HD1 HIS 53 5.719 2.894 -9.383 350 HD2 HIS 53 HD2 HIS 53 6.528 6.663 -7.658 351 HE1 HIS 53 HE1 HIS 53 4.623 2.895 -7.101 352 H ASP 54 H ASP 54 11.165 4.605 -10.131 353 HA ASP 54 HA ASP 54 11.475 6.326 -7.801 354 1HB ASP 54 1HB ASP 54 13.803 5.542 -7.863 355 2HB ASP 54 2HB ASP 54 12.640 4.241 -7.700 356 H PHE 55 H PHE 55 13.667 7.708 -8.122 357 HA PHE 55 HA PHE 55 13.470 9.327 -10.588 358 1HB PHE 55 2HB PHE 55 14.564 10.049 -7.833 359 2HB PHE 55 1HB PHE 55 14.762 11.018 -9.279 360 HD1 PHE 55 HD1 PHE 55 12.506 10.148 -6.554 361 HD2 PHE 55 HD2 PHE 55 12.772 12.085 -10.391 362 HE1 PHE 55 HE1 PHE 55 10.391 11.365 -6.086 363 HE2 PHE 55 HE2 PHE 55 10.660 13.306 -9.922 364 HZ PHE 55 HZ PHE 55 9.467 12.949 -7.768 Start of MODEL 3 1 1H PHE 1 1H PHE 1 -15.620 5.882 4.384 2 2H PHE 1 2H PHE 1 -15.184 4.887 5.630 3 3H PHE 1 3H PHE 1 -14.730 6.484 5.630 4 HA PHE 1 HA PHE 1 -12.845 5.123 4.978 5 1HB PHE 1 2HB PHE 1 -13.156 3.968 2.726 6 2HB PHE 1 1HB PHE 1 -13.718 3.204 4.188 7 HD1 PHE 1 HD1 PHE 1 -16.002 2.537 4.454 8 HD2 PHE 1 HD2 PHE 1 -14.847 5.043 1.130 9 HE1 PHE 1 HE1 PHE 1 -18.240 2.239 3.448 10 HE2 PHE 1 HE2 PHE 1 -17.094 4.735 0.132 11 HZ PHE 1 HZ PHE 1 -18.796 3.336 1.288 12 H GLN 2 H GLN 2 -11.592 6.717 4.449 13 HA GLN 2 HA GLN 2 -10.861 6.809 2.082 14 1HB GLN 2 1HB GLN 2 -12.689 8.299 1.275 15 2HB GLN 2 2HB GLN 2 -12.038 9.608 2.274 16 1HG GLN 2 1HG GLN 2 -9.835 9.288 1.033 17 2HG GLN 2 2HG GLN 2 -10.619 8.032 0.066 18 1HE2 GLN 2 1HE2 GLN 2 -11.886 8.680 -1.724 19 2HE2 GLN 2 2HE2 GLN 2 -12.158 10.380 -2.101 20 H GLY 3 H GLY 3 -10.794 9.955 3.677 21 1HA GLY 3 1HA GLY 3 -7.956 9.844 4.106 22 2HA GLY 3 2HA GLY 3 -9.052 11.137 4.595 23 H ASN 4 H ASN 4 -10.602 8.834 6.149 24 HA ASN 4 HA ASN 4 -9.172 9.188 8.632 25 1HB ASN 4 1HB ASN 4 -11.789 8.578 8.107 26 2HB ASN 4 2HB ASN 4 -11.181 6.986 8.550 27 1HD2 ASN 4 1HD2 ASN 4 -10.376 10.345 9.862 28 2HD2 ASN 4 2HD2 ASN 4 -10.843 9.868 11.481 29 HA PRO 5 HA PRO 5 -7.232 4.892 7.740 30 1HB PRO 5 1HB PRO 5 -7.458 4.247 5.002 31 2HB PRO 5 2HB PRO 5 -8.137 3.364 6.394 32 1HG PRO 5 1HG PRO 5 -9.378 5.131 4.407 33 2HG PRO 5 2HG PRO 5 -10.137 3.876 5.403 34 1HD PRO 5 1HD PRO 5 -10.386 6.628 5.887 35 2HD PRO 5 2HD PRO 5 -10.584 5.365 7.129 36 H CYS 6 H CYS 6 -7.422 7.121 4.826 37 HA CYS 6 HA CYS 6 -4.472 7.154 4.798 38 1HB CYS 6 1HB CYS 6 -6.615 8.052 2.904 39 2HB CYS 6 2HB CYS 6 -5.007 8.738 2.786 40 H GLU 7 H GLU 7 -4.511 8.177 7.016 41 HA GLU 7 HA GLU 7 -4.085 11.105 6.562 42 1HB GLU 7 1HB GLU 7 -5.827 10.746 8.258 43 2HB GLU 7 2HB GLU 7 -4.718 9.753 9.215 44 1HG GLU 7 1HG GLU 7 -3.214 11.692 9.510 45 2HG GLU 7 2HG GLU 7 -4.198 12.658 8.413 46 H CYS 8 H CYS 8 -2.034 10.640 5.585 47 HA CYS 8 HA CYS 8 0.102 9.908 7.407 48 1HB CYS 8 1HB CYS 8 -1.189 7.930 5.678 49 2HB CYS 8 2HB CYS 8 0.495 8.131 5.220 50 HA PRO 9 HA PRO 9 2.339 12.404 4.588 51 1HB PRO 9 1HB PRO 9 4.920 11.586 4.814 52 2HB PRO 9 2HB PRO 9 4.011 12.214 6.225 53 1HG PRO 9 1HG PRO 9 4.487 9.316 5.440 54 2HG PRO 9 2HG PRO 9 4.714 10.076 7.051 55 1HD PRO 9 1HD PRO 9 2.458 8.703 6.273 56 2HD PRO 9 2HD PRO 9 2.420 10.024 7.476 57 H ARG 10 H ARG 10 3.651 12.516 2.591 58 HA ARG 10 HA ARG 10 3.126 10.338 0.693 59 1HB ARG 10 1HB ARG 10 4.674 12.954 0.365 60 2HB ARG 10 2HB ARG 10 4.176 11.874 -0.941 61 1HG ARG 10 1HG ARG 10 1.794 12.341 -0.449 62 2HG ARG 10 2HG ARG 10 2.281 13.432 0.871 63 1HD ARG 10 1HD ARG 10 3.606 14.768 -0.784 64 2HD ARG 10 2HD ARG 10 2.951 13.753 -2.086 65 HE ARG 10 HE ARG 10 0.757 14.675 -0.646 66 1HH1 ARG 10 2HH2 ARG 10 3.343 16.120 -2.555 67 2HH1 ARG 10 1HH2 ARG 10 2.479 17.563 -2.961 68 1HH2 ARG 10 2HH1 ARG 10 -0.435 16.592 -1.151 69 2HH2 ARG 10 1HH1 ARG 10 0.261 17.820 -2.141 70 H ALA 11 H ALA 11 4.695 9.359 2.756 71 HA ALA 11 HA ALA 11 7.439 9.458 2.237 72 1HB ALA 11 1HB ALA 11 5.798 7.414 3.782 73 2HB ALA 11 2HB ALA 11 7.570 7.533 3.810 74 3HB ALA 11 3HB ALA 11 6.597 8.866 4.443 75 H LEU 12 H LEU 12 8.642 8.437 0.677 76 HA LEU 12 HA LEU 12 7.506 6.431 -1.081 77 1HB LEU 12 1HB LEU 12 10.078 8.046 -0.736 78 2HB LEU 12 2HB LEU 12 10.032 6.729 -1.868 79 HG LEU 12 HG LEU 12 9.684 8.948 -2.819 80 1HD1 LEU 12 1HD1 LEU 12 9.067 6.869 -4.029 81 2HD1 LEU 12 2HD1 LEU 12 7.428 6.953 -3.337 82 3HD1 LEU 12 3HD1 LEU 12 7.989 8.206 -4.462 83 1HD2 LEU 12 1HD2 LEU 12 7.536 10.042 -2.853 84 2HD2 LEU 12 2HD2 LEU 12 6.866 8.853 -1.725 85 3HD2 LEU 12 3HD2 LEU 12 8.161 9.961 -1.202 86 H HIS 13 H HIS 13 7.444 5.327 1.448 87 HA HIS 13 HA HIS 13 9.870 3.618 1.842 88 1HB HIS 13 1HB HIS 13 7.291 3.985 3.430 89 2HB HIS 13 2HB HIS 13 8.408 2.660 3.717 90 HD1 HIS 13 HD1 HIS 13 9.066 3.326 6.092 91 HD2 HIS 13 HD2 HIS 13 9.766 6.273 3.160 92 HE1 HIS 13 HE1 HIS 13 10.428 5.183 7.215 93 H ARG 14 H ARG 14 9.228 2.916 -0.563 94 HA ARG 14 HA ARG 14 6.754 1.785 -1.071 95 1HB ARG 14 1HB ARG 14 9.401 1.030 -2.381 96 2HB ARG 14 2HB ARG 14 7.806 0.546 -2.963 97 1HG ARG 14 1HG ARG 14 7.170 3.017 -3.059 98 2HG ARG 14 2HG ARG 14 8.859 3.396 -2.707 99 1HD ARG 14 1HD ARG 14 8.524 3.564 -5.076 100 2HD ARG 14 2HD ARG 14 9.536 2.142 -4.759 101 HE ARG 14 HE ARG 14 6.794 1.373 -4.832 102 1HH1 ARG 14 2HH2 ARG 14 9.350 2.411 -7.037 103 2HH1 ARG 14 1HH2 ARG 14 8.736 1.567 -8.417 104 1HH2 ARG 14 2HH1 ARG 14 5.924 0.259 -6.685 105 2HH2 ARG 14 1HH1 ARG 14 6.747 0.305 -8.193 106 H VAL 15 H VAL 15 5.695 -0.133 -0.888 107 HA VAL 15 HA VAL 15 7.083 -2.429 0.350 108 HB VAL 15 HB VAL 15 5.390 -2.828 1.916 109 1HG1 VAL 15 1HG1 VAL 15 5.939 0.084 2.224 110 2HG1 VAL 15 2HG1 VAL 15 5.881 -1.149 3.498 111 3HG1 VAL 15 3HG1 VAL 15 7.254 -1.088 2.358 112 1HG2 VAL 15 1HG2 VAL 15 3.948 -0.291 1.010 113 2HG2 VAL 15 2HG2 VAL 15 3.365 -1.951 0.778 114 3HG2 VAL 15 3HG2 VAL 15 3.524 -1.327 2.399 115 H CYS 16 H CYS 16 5.542 -4.467 0.258 116 HA CYS 16 HA CYS 16 3.680 -4.172 -2.060 117 1HB CYS 16 1HB CYS 16 5.325 -5.209 -3.139 118 2HB CYS 16 2HB CYS 16 6.015 -5.967 -1.708 119 H GLY 17 H GLY 17 1.801 -5.204 -2.052 120 1HA GLY 17 1HA GLY 17 0.872 -6.379 0.521 121 2HA GLY 17 2HA GLY 17 -0.130 -5.832 -0.825 122 H SER 18 H SER 18 -0.350 -8.326 0.342 123 HA SER 18 HA SER 18 0.632 -10.591 -0.424 124 1HB SER 18 1HB SER 18 -1.348 -11.494 0.194 125 2HB SER 18 2HB SER 18 -1.718 -9.843 0.615 126 HG SER 18 HG SER 18 -2.802 -9.650 -1.586 127 H ASP 19 H ASP 19 -1.246 -8.834 -2.612 128 HA ASP 19 HA ASP 19 -1.516 -10.435 -4.803 129 1HB ASP 19 1HB ASP 19 -1.498 -7.410 -4.409 130 2HB ASP 19 2HB ASP 19 -2.340 -8.223 -5.713 131 H GLY 20 H GLY 20 1.475 -9.246 -3.769 132 1HA GLY 20 1HA GLY 20 3.503 -8.947 -4.862 133 2HA GLY 20 2HA GLY 20 2.735 -9.210 -6.426 134 H ASN 21 H ASN 21 0.752 -7.100 -4.965 135 HA ASN 21 HA ASN 21 1.329 -5.016 -6.718 136 1HB ASN 21 1HB ASN 21 -0.913 -5.887 -5.970 137 2HB ASN 21 2HB ASN 21 -0.656 -5.101 -4.411 138 1HD2 ASN 21 1HD2 ASN 21 -1.718 -4.702 -7.690 139 2HD2 ASN 21 2HD2 ASN 21 -2.022 -2.979 -7.546 140 H THR 22 H THR 22 3.235 -3.777 -6.255 141 HA THR 22 HA THR 22 3.916 -3.023 -3.666 142 HB THR 22 HB THR 22 4.782 -1.682 -6.230 143 HG1 THR 22 HG1 THR 22 5.564 -3.672 -6.497 144 1HG2 THR 22 1HG2 THR 22 6.226 -1.894 -3.536 145 2HG2 THR 22 2HG2 THR 22 6.799 -1.045 -4.951 146 3HG2 THR 22 3HG2 THR 22 5.393 -0.433 -4.054 147 H TYR 23 H TYR 23 3.650 -1.100 -2.488 148 HA TYR 23 HA TYR 23 1.774 1.012 -3.400 149 1HB TYR 23 1HB TYR 23 2.049 -0.387 -0.700 150 2HB TYR 23 2HB TYR 23 1.350 1.204 -0.846 151 HD1 TYR 23 HD1 TYR 23 0.875 -2.357 -1.923 152 HD2 TYR 23 HD2 TYR 23 -0.921 1.532 -1.394 153 HE1 TYR 23 HE1 TYR 23 -1.366 -3.337 -2.295 154 HE2 TYR 23 HE2 TYR 23 -3.154 0.564 -1.743 155 HH TYR 23 HH TYR 23 -4.297 -1.331 -2.506 156 H SER 24 H SER 24 2.394 3.114 -2.599 157 HA SER 24 HA SER 24 5.110 3.655 -2.506 158 1HB SER 24 1HB SER 24 3.357 5.297 -3.147 159 2HB SER 24 2HB SER 24 2.920 5.457 -1.434 160 HG SER 24 HG SER 24 5.168 6.086 -1.086 161 H ASN 25 H ASN 25 2.972 2.917 0.263 162 HA ASN 25 HA ASN 25 5.164 2.481 1.989 163 1HB ASN 25 1HB ASN 25 4.461 4.155 3.763 164 2HB ASN 25 2HB ASN 25 5.232 4.861 2.368 165 1HD2 ASN 25 1HD2 ASN 25 4.228 6.684 1.614 166 2HD2 ASN 25 2HD2 ASN 25 2.571 7.121 2.035 167 HA PRO 26 HA PRO 26 2.063 -0.190 3.391 168 1HB PRO 26 1HB PRO 26 2.516 -0.738 6.014 169 2HB PRO 26 2HB PRO 26 3.624 -1.242 4.705 170 1HG PRO 26 1HG PRO 26 3.869 1.146 6.534 171 2HG PRO 26 2HG PRO 26 5.130 -0.011 6.013 172 1HD PRO 26 1HD PRO 26 4.726 2.469 4.903 173 2HD PRO 26 2HD PRO 26 5.463 1.131 4.009 174 H CYS 27 H CYS 27 2.211 2.966 4.801 175 HA CYS 27 HA CYS 27 -0.220 2.843 6.316 176 1HB CYS 27 1HB CYS 27 1.660 4.640 6.336 177 2HB CYS 27 2HB CYS 27 0.812 5.351 4.973 178 H MET 28 H MET 28 0.551 3.803 2.943 179 HA MET 28 HA MET 28 -2.087 4.384 2.074 180 1HB MET 28 1HB MET 28 0.258 3.195 0.527 181 2HB MET 28 2HB MET 28 -1.221 3.794 -0.210 182 1HG MET 28 1HG MET 28 -0.068 5.775 1.619 183 2HG MET 28 2HG MET 28 1.097 5.272 0.399 184 1HE MET 28 1HE MET 28 -0.617 6.325 -2.957 185 2HE MET 28 2HE MET 28 0.919 5.877 -2.195 186 3HE MET 28 3HE MET 28 -0.438 4.726 -2.206 187 H LEU 29 H LEU 29 -0.331 1.275 2.031 188 HA LEU 29 HA LEU 29 -2.374 -0.415 1.041 189 1HB LEU 29 1HB LEU 29 -0.407 -1.303 1.071 190 2HB LEU 29 2HB LEU 29 0.151 -0.680 2.587 191 HG LEU 29 HG LEU 29 -1.785 -2.933 2.619 192 1HD1 LEU 29 1HD1 LEU 29 0.144 -4.518 2.328 193 2HD1 LEU 29 2HD1 LEU 29 -0.041 -3.519 0.885 194 3HD1 LEU 29 3HD1 LEU 29 1.231 -3.146 2.058 195 1HD2 LEU 29 1HD2 LEU 29 0.637 -2.267 4.338 196 2HD2 LEU 29 2HD2 LEU 29 -1.061 -2.137 4.826 197 3HD2 LEU 29 3HD2 LEU 29 -0.396 -3.708 4.484 198 H THR 30 H THR 30 -1.428 -0.004 4.381 199 HA THR 30 HA THR 30 -3.692 -1.395 5.374 200 HB THR 30 HB THR 30 -1.512 -0.395 6.591 201 HG1 THR 30 HG1 THR 30 -2.516 -1.176 8.497 202 1HG2 THR 30 1HG2 THR 30 -3.794 1.196 7.780 203 2HG2 THR 30 2HG2 THR 30 -2.081 1.156 8.306 204 3HG2 THR 30 3HG2 THR 30 -2.508 1.868 6.745 205 H CYS 31 H CYS 31 -3.412 2.137 4.753 206 HA CYS 31 HA CYS 31 -5.850 2.959 5.553 207 1HB CYS 31 1HB CYS 31 -4.536 4.712 4.727 208 2HB CYS 31 2HB CYS 31 -3.995 3.790 3.342 209 H ALA 32 H ALA 32 -5.038 1.964 2.222 210 HA ALA 32 HA ALA 32 -7.469 1.596 1.000 211 1HB ALA 32 1HB ALA 32 -5.106 -0.267 0.777 212 2HB ALA 32 2HB ALA 32 -6.399 -0.008 -0.397 213 3HB ALA 32 3HB ALA 32 -5.256 1.319 -0.015 214 H LYS 33 H LYS 33 -5.825 -0.691 3.021 215 HA LYS 33 HA LYS 33 -7.537 -2.953 2.824 216 1HB LYS 33 1HB LYS 33 -5.239 -2.866 3.854 217 2HB LYS 33 2HB LYS 33 -5.987 -2.197 5.304 218 1HG LYS 33 1HG LYS 33 -7.438 -4.139 5.516 219 2HG LYS 33 2HG LYS 33 -6.762 -4.829 4.022 220 1HD LYS 33 1HD LYS 33 -4.666 -5.187 4.879 221 2HD LYS 33 2HD LYS 33 -4.895 -4.157 6.232 222 1HE LYS 33 1HE LYS 33 -6.606 -6.611 5.708 223 2HE LYS 33 2HE LYS 33 -5.110 -6.711 6.634 224 1HZ LYS 33 1HZ LYS 33 -6.107 -5.128 8.227 225 2HZ LYS 33 2HZ LYS 33 -7.490 -5.092 7.341 226 3HZ LYS 33 3HZ LYS 33 -7.041 -6.484 8.079 227 H HIS 34 H HIS 34 -7.533 -0.457 5.341 228 HA HIS 34 HA HIS 34 -10.124 -1.258 6.408 229 1HB HIS 34 1HB HIS 34 -8.186 1.045 6.805 230 2HB HIS 34 2HB HIS 34 -9.790 1.074 7.501 231 HD1 HIS 34 HD1 HIS 34 -9.498 0.353 10.017 232 HD2 HIS 34 HD2 HIS 34 -7.148 -1.857 7.312 233 HE1 HIS 34 HE1 HIS 34 -8.335 -1.481 11.368 234 H GLU 35 H GLU 35 -9.045 0.909 3.899 235 HA GLU 35 HA GLU 35 -11.465 2.500 3.833 236 1HB GLU 35 1HB GLU 35 -9.068 3.015 2.958 237 2HB GLU 35 2HB GLU 35 -9.591 2.254 1.474 238 1HG GLU 35 1HG GLU 35 -11.034 4.563 2.824 239 2HG GLU 35 2HG GLU 35 -9.647 4.838 1.806 240 H GLY 36 H GLY 36 -10.403 -0.336 1.949 241 1HA GLY 36 1HA GLY 36 -13.104 -1.269 1.552 242 2HA GLY 36 2HA GLY 36 -12.500 -0.459 0.112 243 H ASN 37 H ASN 37 -10.115 -2.298 2.057 244 HA ASN 37 HA ASN 37 -10.230 -4.521 0.040 245 1HB ASN 37 1HB ASN 37 -8.378 -2.574 -0.312 246 2HB ASN 37 2HB ASN 37 -7.562 -3.404 0.922 247 1HD2 ASN 37 1HD2 ASN 37 -6.513 -3.210 -1.659 248 2HD2 ASN 37 2HD2 ASN 37 -6.452 -4.856 -2.266 249 HA PRO 38 HA PRO 38 -9.993 -5.647 4.619 250 1HB PRO 38 1HB PRO 38 -11.873 -7.706 4.612 251 2HB PRO 38 2HB PRO 38 -12.229 -5.984 4.951 252 1HG PRO 38 1HG PRO 38 -12.522 -7.481 2.331 253 2HG PRO 38 2HG PRO 38 -13.685 -6.359 3.106 254 1HD PRO 38 1HD PRO 38 -12.051 -5.532 1.109 255 2HD PRO 38 2HD PRO 38 -12.388 -4.464 2.507 256 H ASP 39 H ASP 39 -9.985 -7.496 1.704 257 HA ASP 39 HA ASP 39 -8.729 -9.926 2.302 258 1HB ASP 39 1HB ASP 39 -9.134 -8.064 -0.069 259 2HB ASP 39 2HB ASP 39 -8.212 -9.540 -0.251 260 H LEU 40 H LEU 40 -7.352 -6.681 1.890 261 HA LEU 40 HA LEU 40 -4.709 -7.575 0.955 262 1HB LEU 40 1HB LEU 40 -5.314 -5.473 0.170 263 2HB LEU 40 2HB LEU 40 -6.112 -5.030 1.681 264 HG LEU 40 HG LEU 40 -4.147 -4.552 2.763 265 1HD1 LEU 40 1HD1 LEU 40 -2.095 -5.069 2.184 266 2HD1 LEU 40 2HD1 LEU 40 -2.709 -5.916 0.743 267 3HD1 LEU 40 3HD1 LEU 40 -2.232 -4.223 0.627 268 1HD2 LEU 40 1HD2 LEU 40 -5.269 -2.755 1.515 269 2HD2 LEU 40 2HD2 LEU 40 -3.522 -2.489 1.380 270 3HD2 LEU 40 3HD2 LEU 40 -4.407 -3.201 0.041 271 H VAL 41 H VAL 41 -2.782 -7.333 2.187 272 HA VAL 41 HA VAL 41 -2.918 -7.026 5.065 273 HB VAL 41 HB VAL 41 -1.673 -9.156 5.360 274 1HG1 VAL 41 1HG1 VAL 41 -4.166 -9.002 5.722 275 2HG1 VAL 41 2HG1 VAL 41 -4.379 -9.720 4.103 276 3HG1 VAL 41 3HG1 VAL 41 -3.549 -10.632 5.360 277 1HG2 VAL 41 1HG2 VAL 41 -0.920 -9.474 2.997 278 2HG2 VAL 41 2HG2 VAL 41 -1.694 -10.905 3.672 279 3HG2 VAL 41 3HG2 VAL 41 -2.599 -9.878 2.554 280 H GLN 42 H GLN 42 -0.853 -6.483 5.932 281 HA GLN 42 HA GLN 42 1.275 -5.697 4.072 282 1HB GLN 42 1HB GLN 42 0.795 -4.397 6.183 283 2HB GLN 42 2HB GLN 42 1.232 -5.804 7.124 284 1HG GLN 42 1HG GLN 42 3.375 -5.309 5.233 285 2HG GLN 42 2HG GLN 42 2.928 -3.767 5.935 286 1HE2 GLN 42 1HE2 GLN 42 3.398 -7.179 7.051 287 2HE2 GLN 42 2HE2 GLN 42 4.376 -6.721 8.458 288 H VAL 43 H VAL 43 1.525 -7.801 3.048 289 HA VAL 43 HA VAL 43 2.159 -10.186 4.327 290 HB VAL 43 HB VAL 43 3.625 -10.575 2.187 291 1HG1 VAL 43 1HG1 VAL 43 1.789 -11.384 1.032 292 2HG1 VAL 43 2HG1 VAL 43 1.321 -11.529 2.720 293 3HG1 VAL 43 3HG1 VAL 43 0.664 -10.199 1.742 294 1HG2 VAL 43 1HG2 VAL 43 3.734 -8.239 1.410 295 2HG2 VAL 43 2HG2 VAL 43 2.870 -9.246 0.243 296 3HG2 VAL 43 3HG2 VAL 43 1.963 -8.167 1.315 297 H HIS 44 H HIS 44 4.257 -7.425 3.325 298 HA HIS 44 HA HIS 44 5.623 -7.528 5.717 299 1HB HIS 44 1HB HIS 44 6.925 -9.346 4.429 300 2HB HIS 44 2HB HIS 44 7.419 -8.073 3.313 301 HD1 HIS 44 HD1 HIS 44 7.357 -8.079 7.229 302 HD2 HIS 44 HD2 HIS 44 9.916 -7.582 3.918 303 HE1 HIS 44 HE1 HIS 44 9.618 -7.328 8.154 304 H GLU 45 H GLU 45 7.553 -5.770 5.292 305 HA GLU 45 HA GLU 45 6.486 -3.548 3.660 306 1HB GLU 45 1HB GLU 45 8.764 -3.658 5.674 307 2HB GLU 45 2HB GLU 45 8.319 -2.264 4.668 308 1HG GLU 45 1HG GLU 45 5.979 -2.415 5.762 309 2HG GLU 45 2HG GLU 45 6.737 -3.479 6.945 310 H GLY 46 H GLY 46 8.612 -2.461 2.556 311 1HA GLY 46 1HA GLY 46 10.296 -2.662 1.022 312 2HA GLY 46 2HA GLY 46 10.498 -4.381 1.418 313 HA PRO 47 HA PRO 47 7.471 -3.563 -2.187 314 1HB PRO 47 1HB PRO 47 8.824 -2.903 -4.409 315 2HB PRO 47 2HB PRO 47 8.538 -1.709 -3.101 316 1HG PRO 47 1HG PRO 47 11.044 -3.378 -3.535 317 2HG PRO 47 2HG PRO 47 10.926 -1.596 -3.324 318 1HD PRO 47 1HD PRO 47 11.428 -3.290 -1.227 319 2HD PRO 47 2HD PRO 47 10.468 -1.795 -1.038 320 H CYS 48 H CYS 48 6.974 -4.922 -3.975 321 HA CYS 48 HA CYS 48 8.557 -7.418 -4.295 322 1HB CYS 48 1HB CYS 48 5.740 -6.608 -5.103 323 2HB CYS 48 2HB CYS 48 6.539 -8.035 -5.746 324 H ASP 49 H ASP 49 6.519 -5.805 -6.712 325 HA ASP 49 HA ASP 49 8.355 -4.053 -7.715 326 1HB ASP 49 1HB ASP 49 9.487 -5.030 -9.392 327 2HB ASP 49 2HB ASP 49 9.402 -6.424 -8.342 328 H GLU 50 H GLU 50 7.329 -4.580 -10.578 329 HA GLU 50 HA GLU 50 4.518 -3.734 -10.274 330 1HB GLU 50 1HB GLU 50 6.341 -2.342 -11.647 331 2HB GLU 50 2HB GLU 50 6.028 -3.528 -12.893 332 1HG GLU 50 1HG GLU 50 4.052 -1.654 -11.526 333 2HG GLU 50 2HG GLU 50 4.609 -1.574 -13.195 334 H HIS 51 H HIS 51 6.129 -5.351 -12.975 335 HA HIS 51 HA HIS 51 5.418 -8.039 -12.255 336 1HB HIS 51 1HB HIS 51 3.835 -6.570 -14.366 337 2HB HIS 51 2HB HIS 51 4.426 -8.168 -14.790 338 HD1 HIS 51 HD1 HIS 51 3.123 -7.391 -11.277 339 HD2 HIS 51 HD2 HIS 51 2.083 -9.374 -14.839 340 HE1 HIS 51 HE1 HIS 51 1.036 -8.837 -10.749 341 H ASP 52 H ASP 52 6.301 -5.915 -15.078 342 HA ASP 52 HA ASP 52 9.007 -6.491 -15.016 343 1HB ASP 52 1HB ASP 52 9.399 -7.733 -17.008 344 2HB ASP 52 2HB ASP 52 8.333 -8.720 -16.035 345 H HIS 53 H HIS 53 10.047 -5.358 -16.903 346 HA HIS 53 HA HIS 53 8.353 -3.268 -18.100 347 1HB HIS 53 1HB HIS 53 10.004 -2.488 -16.298 348 2HB HIS 53 2HB HIS 53 11.279 -2.844 -17.455 349 HD1 HIS 53 HD1 HIS 53 8.747 -0.254 -16.567 350 HD2 HIS 53 HD2 HIS 53 11.040 -1.377 -19.914 351 HE1 HIS 53 HE1 HIS 53 8.786 1.768 -18.144 352 H ASP 54 H ASP 54 7.940 -4.815 -19.864 353 HA ASP 54 HA ASP 54 10.150 -5.492 -21.601 354 1HB ASP 54 1HB ASP 54 8.543 -6.315 -23.109 355 2HB ASP 54 2HB ASP 54 8.043 -6.789 -21.496 356 H PHE 55 H PHE 55 9.808 -4.668 -24.075 357 HA PHE 55 HA PHE 55 10.275 -1.753 -23.876 358 1HB PHE 55 2HB PHE 55 11.645 -1.989 -25.872 359 2HB PHE 55 1HB PHE 55 12.253 -2.945 -24.534 360 HD1 PHE 55 HD1 PHE 55 12.477 -5.345 -24.707 361 HD2 PHE 55 HD2 PHE 55 10.475 -3.127 -27.807 362 HE1 PHE 55 HE1 PHE 55 12.561 -7.336 -26.185 363 HE2 PHE 55 HE2 PHE 55 10.571 -5.112 -29.292 364 HZ PHE 55 HZ PHE 55 11.612 -7.224 -28.484 Start of MODEL 4 1 1H PHE 1 1H PHE 1 -14.510 6.284 6.247 2 2H PHE 1 2H PHE 1 -15.513 5.495 5.209 3 3H PHE 1 3H PHE 1 -14.758 4.651 6.414 4 HA PHE 1 HA PHE 1 -12.610 5.080 5.369 5 1HB PHE 1 2HB PHE 1 -13.057 3.769 3.295 6 2HB PHE 1 1HB PHE 1 -13.456 3.036 4.827 7 HD1 PHE 1 HD1 PHE 1 -14.868 4.527 1.716 8 HD2 PHE 1 HD2 PHE 1 -15.753 2.359 5.346 9 HE1 PHE 1 HE1 PHE 1 -17.157 4.081 0.898 10 HE2 PHE 1 HE2 PHE 1 -18.043 1.921 4.518 11 HZ PHE 1 HZ PHE 1 -18.756 2.781 2.296 12 H GLN 2 H GLN 2 -11.601 6.715 4.481 13 HA GLN 2 HA GLN 2 -11.401 6.671 1.985 14 1HB GLN 2 1HB GLN 2 -13.453 7.996 1.507 15 2HB GLN 2 2HB GLN 2 -12.741 9.375 2.361 16 1HG GLN 2 1HG GLN 2 -10.765 9.117 0.686 17 2HG GLN 2 2HG GLN 2 -11.771 7.928 -0.144 18 1HE2 GLN 2 1HE2 GLN 2 -12.356 9.011 -2.068 19 2HE2 GLN 2 2HE2 GLN 2 -13.051 10.628 -2.071 20 H GLY 3 H GLY 3 -11.313 9.828 3.549 21 1HA GLY 3 1HA GLY 3 -8.528 10.157 3.071 22 2HA GLY 3 2HA GLY 3 -9.556 11.241 4.020 23 H ASN 4 H ASN 4 -10.324 9.390 6.103 24 HA ASN 4 HA ASN 4 -8.119 9.861 7.735 25 1HB ASN 4 1HB ASN 4 -10.711 9.323 8.330 26 2HB ASN 4 2HB ASN 4 -9.973 7.799 8.833 27 1HD2 ASN 4 1HD2 ASN 4 -7.380 8.742 9.662 28 2HD2 ASN 4 2HD2 ASN 4 -7.463 10.032 10.812 29 HA PRO 5 HA PRO 5 -6.774 5.199 7.623 30 1HB PRO 5 1HB PRO 5 -7.162 4.086 5.111 31 2HB PRO 5 2HB PRO 5 -8.080 3.691 6.590 32 1HG PRO 5 1HG PRO 5 -8.715 5.470 4.269 33 2HG PRO 5 2HG PRO 5 -9.809 4.373 5.156 34 1HD PRO 5 1HD PRO 5 -9.827 7.034 5.639 35 2HD PRO 5 2HD PRO 5 -10.011 5.882 6.985 36 H CYS 6 H CYS 6 -6.742 7.630 5.017 37 HA CYS 6 HA CYS 6 -3.865 7.092 4.515 38 1HB CYS 6 1HB CYS 6 -6.129 8.127 2.833 39 2HB CYS 6 2HB CYS 6 -4.497 8.673 2.493 40 H GLU 7 H GLU 7 -5.007 8.600 6.869 41 HA GLU 7 HA GLU 7 -4.458 11.351 6.691 42 1HB GLU 7 1HB GLU 7 -5.481 10.004 8.555 43 2HB GLU 7 2HB GLU 7 -3.863 9.456 9.004 44 1HG GLU 7 1HG GLU 7 -3.255 11.827 9.491 45 2HG GLU 7 2HG GLU 7 -4.886 12.330 9.018 46 H CYS 8 H CYS 8 -2.321 8.644 6.731 47 HA CYS 8 HA CYS 8 0.174 9.669 7.439 48 1HB CYS 8 1HB CYS 8 -0.942 7.352 5.923 49 2HB CYS 8 2HB CYS 8 0.738 7.698 5.591 50 HA PRO 9 HA PRO 9 1.658 12.044 4.121 51 1HB PRO 9 1HB PRO 9 4.342 11.684 4.105 52 2HB PRO 9 2HB PRO 9 3.496 12.328 5.546 53 1HG PRO 9 1HG PRO 9 4.384 9.474 5.029 54 2HG PRO 9 2HG PRO 9 4.627 10.456 6.509 55 1HD PRO 9 1HD PRO 9 2.576 8.644 6.146 56 2HD PRO 9 2HD PRO 9 2.440 10.044 7.219 57 H ARG 10 H ARG 10 2.635 12.082 1.947 58 HA ARG 10 HA ARG 10 2.318 9.525 0.491 59 1HB ARG 10 1HB ARG 10 2.973 12.329 -0.543 60 2HB ARG 10 2HB ARG 10 2.579 10.911 -1.501 61 1HG ARG 10 1HG ARG 10 0.609 12.016 -1.563 62 2HG ARG 10 2HG ARG 10 0.287 10.894 -0.252 63 1HD ARG 10 1HD ARG 10 1.364 13.625 0.473 64 2HD ARG 10 2HD ARG 10 -0.249 13.558 -0.234 65 HE ARG 10 HE ARG 10 -0.114 11.648 1.870 66 1HH1 ARG 10 2HH2 ARG 10 -0.400 15.141 1.332 67 2HH1 ARG 10 1HH2 ARG 10 -1.242 15.441 2.810 68 1HH2 ARG 10 2HH1 ARG 10 -1.139 12.051 3.900 69 2HH2 ARG 10 1HH1 ARG 10 -1.725 13.624 4.274 70 H ALA 11 H ALA 11 4.390 9.411 2.317 71 HA ALA 11 HA ALA 11 6.928 9.833 1.223 72 1HB ALA 11 1HB ALA 11 7.636 8.403 3.134 73 2HB ALA 11 2HB ALA 11 6.512 9.670 3.654 74 3HB ALA 11 3HB ALA 11 5.935 7.999 3.451 75 H LEU 12 H LEU 12 7.991 8.619 -0.309 76 HA LEU 12 HA LEU 12 6.800 6.273 -1.460 77 1HB LEU 12 1HB LEU 12 9.229 8.052 -1.840 78 2HB LEU 12 2HB LEU 12 9.159 6.548 -2.694 79 HG LEU 12 HG LEU 12 8.427 8.514 -3.960 80 1HD1 LEU 12 1HD1 LEU 12 6.338 6.299 -3.714 81 2HD1 LEU 12 2HD1 LEU 12 6.589 7.355 -5.120 82 3HD1 LEU 12 3HD1 LEU 12 7.848 6.206 -4.648 83 1HD2 LEU 12 1HD2 LEU 12 7.089 9.714 -2.291 84 2HD2 LEU 12 2HD2 LEU 12 6.203 9.431 -3.793 85 3HD2 LEU 12 3HD2 LEU 12 5.849 8.439 -2.368 86 H HIS 13 H HIS 13 7.200 5.566 1.155 87 HA HIS 13 HA HIS 13 9.710 3.977 1.396 88 1HB HIS 13 1HB HIS 13 7.378 4.326 3.320 89 2HB HIS 13 2HB HIS 13 8.869 3.447 3.649 90 HD1 HIS 13 HD1 HIS 13 10.647 5.976 2.215 91 HD2 HIS 13 HD2 HIS 13 7.939 5.944 5.440 92 HE1 HIS 13 HE1 HIS 13 11.210 8.003 3.670 93 H ARG 14 H ARG 14 8.631 3.093 -0.734 94 HA ARG 14 HA ARG 14 6.232 1.836 -0.896 95 1HB ARG 14 1HB ARG 14 8.826 1.261 -2.345 96 2HB ARG 14 2HB ARG 14 7.308 0.448 -2.757 97 1HG ARG 14 1HG ARG 14 6.230 2.451 -3.402 98 2HG ARG 14 2HG ARG 14 7.537 3.474 -2.779 99 1HD ARG 14 1HD ARG 14 7.433 3.028 -5.338 100 2HD ARG 14 2HD ARG 14 8.995 2.911 -4.520 101 HE ARG 14 HE ARG 14 8.452 0.418 -4.328 102 1HH1 ARG 14 2HH2 ARG 14 7.185 2.196 -7.227 103 2HH1 ARG 14 1HH2 ARG 14 7.349 0.705 -8.177 104 1HH2 ARG 14 2HH1 ARG 14 8.930 -1.348 -6.013 105 2HH2 ARG 14 1HH1 ARG 14 8.246 -0.963 -7.548 106 H VAL 15 H VAL 15 5.271 -0.170 -0.805 107 HA VAL 15 HA VAL 15 6.840 -2.452 0.205 108 HB VAL 15 HB VAL 15 5.452 -2.878 2.069 109 1HG1 VAL 15 1HG1 VAL 15 5.864 -1.010 3.483 110 2HG1 VAL 15 2HG1 VAL 15 7.216 -1.106 2.331 111 3HG1 VAL 15 3HG1 VAL 15 5.926 0.093 2.101 112 1HG2 VAL 15 1HG2 VAL 15 3.230 -2.195 1.149 113 2HG2 VAL 15 2HG2 VAL 15 3.578 -1.584 2.735 114 3HG2 VAL 15 3HG2 VAL 15 3.707 -0.492 1.326 115 H CYS 16 H CYS 16 5.642 -4.521 0.096 116 HA CYS 16 HA CYS 16 3.557 -4.491 -2.000 117 1HB CYS 16 1HB CYS 16 5.641 -5.822 -2.158 118 2HB CYS 16 2HB CYS 16 5.115 -6.790 -0.837 119 H GLY 17 H GLY 17 1.452 -4.918 -1.613 120 1HA GLY 17 1HA GLY 17 0.731 -6.370 0.883 121 2HA GLY 17 2HA GLY 17 -0.396 -5.509 -0.172 122 H SER 18 H SER 18 -0.513 -8.194 0.521 123 HA SER 18 HA SER 18 0.502 -10.105 -0.504 124 1HB SER 18 1HB SER 18 -1.489 -11.474 -0.404 125 2HB SER 18 2HB SER 18 -1.480 -10.252 0.807 126 HG SER 18 HG SER 18 -3.163 -10.146 -1.562 127 H ASP 19 H ASP 19 -1.869 -8.932 -2.794 128 HA ASP 19 HA ASP 19 -1.166 -10.943 -4.654 129 1HB ASP 19 1HB ASP 19 -3.016 -8.532 -4.744 130 2HB ASP 19 2HB ASP 19 -2.971 -9.778 -5.992 131 H GLY 20 H GLY 20 1.163 -9.564 -4.188 132 1HA GLY 20 1HA GLY 20 2.980 -8.568 -5.308 133 2HA GLY 20 2HA GLY 20 2.048 -8.563 -6.808 134 H ASN 21 H ASN 21 0.340 -7.193 -4.266 135 HA ASN 21 HA ASN 21 -0.192 -4.951 -5.828 136 1HB ASN 21 1HB ASN 21 -1.653 -6.582 -4.327 137 2HB ASN 21 2HB ASN 21 -1.282 -5.464 -3.034 138 1HD2 ASN 21 1HD2 ASN 21 -2.407 -5.452 -6.486 139 2HD2 ASN 21 2HD2 ASN 21 -3.665 -4.264 -6.199 140 H THR 22 H THR 22 2.020 -3.960 -5.696 141 HA THR 22 HA THR 22 3.043 -3.088 -3.258 142 HB THR 22 HB THR 22 3.723 -2.015 -5.986 143 HG1 THR 22 HG1 THR 22 3.928 -4.329 -5.617 144 1HG2 THR 22 1HG2 THR 22 5.377 -2.035 -3.403 145 2HG2 THR 22 2HG2 THR 22 5.882 -1.388 -4.963 146 3HG2 THR 22 3HG2 THR 22 4.601 -0.592 -4.051 147 H TYR 23 H TYR 23 3.002 -1.063 -2.150 148 HA TYR 23 HA TYR 23 1.203 1.083 -3.104 149 1HB TYR 23 1HB TYR 23 1.467 -0.153 -0.323 150 2HB TYR 23 2HB TYR 23 0.741 1.403 -0.628 151 HD1 TYR 23 HD1 TYR 23 -1.526 1.622 -1.571 152 HD2 TYR 23 HD2 TYR 23 0.359 -2.231 -1.109 153 HE1 TYR 23 HE1 TYR 23 -3.675 0.504 -2.105 154 HE2 TYR 23 HE2 TYR 23 -1.767 -3.344 -1.657 155 HH TYR 23 HH TYR 23 -3.755 -2.885 -2.895 156 H SER 24 H SER 24 1.926 3.169 -2.450 157 HA SER 24 HA SER 24 4.574 3.710 -2.542 158 1HB SER 24 1HB SER 24 2.568 5.520 -1.174 159 2HB SER 24 2HB SER 24 3.971 5.968 -2.162 160 HG SER 24 HG SER 24 2.175 6.129 -3.459 161 H ASN 25 H ASN 25 2.824 2.869 0.421 162 HA ASN 25 HA ASN 25 5.188 2.592 1.916 163 1HB ASN 25 1HB ASN 25 4.499 4.201 3.801 164 2HB ASN 25 2HB ASN 25 5.193 4.933 2.387 165 1HD2 ASN 25 1HD2 ASN 25 4.112 6.683 1.634 166 2HD2 ASN 25 2HD2 ASN 25 2.566 7.224 2.313 167 HA PRO 26 HA PRO 26 2.439 -0.315 3.689 168 1HB PRO 26 1HB PRO 26 3.040 -0.549 6.339 169 2HB PRO 26 2HB PRO 26 4.062 -1.166 5.011 170 1HG PRO 26 1HG PRO 26 4.419 1.347 6.609 171 2HG PRO 26 2HG PRO 26 5.661 0.195 6.016 172 1HD PRO 26 1HD PRO 26 5.056 2.585 4.834 173 2HD PRO 26 2HD PRO 26 5.729 1.222 3.938 174 H CYS 27 H CYS 27 2.429 2.889 5.049 175 HA CYS 27 HA CYS 27 -0.058 2.653 6.448 176 1HB CYS 27 1HB CYS 27 1.885 4.554 6.438 177 2HB CYS 27 2HB CYS 27 0.793 5.262 5.269 178 H MET 28 H MET 28 0.807 3.574 3.076 179 HA MET 28 HA MET 28 -1.872 4.168 2.252 180 1HB MET 28 1HB MET 28 0.604 3.365 0.685 181 2HB MET 28 2HB MET 28 -0.933 3.696 -0.072 182 1HG MET 28 1HG MET 28 0.124 5.727 1.885 183 2HG MET 28 2HG MET 28 0.952 5.572 0.345 184 1HE MET 28 1HE MET 28 -1.473 4.937 -1.749 185 2HE MET 28 2HE MET 28 -1.585 6.617 -2.303 186 3HE MET 28 3HE MET 28 0.004 5.911 -1.912 187 H LEU 29 H LEU 29 -0.072 1.098 2.332 188 HA LEU 29 HA LEU 29 -2.118 -0.552 1.119 189 1HB LEU 29 1HB LEU 29 -0.022 -1.399 1.301 190 2HB LEU 29 2HB LEU 29 0.132 -1.079 3.057 191 HG LEU 29 HG LEU 29 -1.342 -3.193 1.732 192 1HD1 LEU 29 1HD1 LEU 29 0.516 -4.656 2.514 193 2HD1 LEU 29 2HD1 LEU 29 1.015 -3.428 1.349 194 3HD1 LEU 29 3HD1 LEU 29 1.339 -3.184 3.073 195 1HD2 LEU 29 1HD2 LEU 29 -1.218 -4.317 4.063 196 2HD2 LEU 29 2HD2 LEU 29 -0.728 -2.743 4.694 197 3HD2 LEU 29 3HD2 LEU 29 -2.343 -2.974 3.959 198 H THR 30 H THR 30 -1.233 -0.165 4.558 199 HA THR 30 HA THR 30 -3.586 -1.465 5.427 200 HB THR 30 HB THR 30 -1.412 -0.613 6.691 201 HG1 THR 30 HG1 THR 30 -2.478 -1.289 8.575 202 1HG2 THR 30 1HG2 THR 30 -3.554 1.247 7.710 203 2HG2 THR 30 2HG2 THR 30 -1.887 1.049 8.332 204 3HG2 THR 30 3HG2 THR 30 -2.158 1.711 6.708 205 H CYS 31 H CYS 31 -3.135 2.065 4.776 206 HA CYS 31 HA CYS 31 -5.492 3.003 5.469 207 1HB CYS 31 1HB CYS 31 -3.956 4.559 4.421 208 2HB CYS 31 2HB CYS 31 -3.810 3.562 3.011 209 H ALA 32 H ALA 32 -4.761 1.862 2.178 210 HA ALA 32 HA ALA 32 -7.233 1.636 0.987 211 1HB ALA 32 1HB ALA 32 -5.090 1.284 -0.103 212 2HB ALA 32 2HB ALA 32 -4.887 -0.263 0.754 213 3HB ALA 32 3HB ALA 32 -6.226 -0.077 -0.394 214 H LYS 33 H LYS 33 -5.615 -0.712 2.994 215 HA LYS 33 HA LYS 33 -7.347 -2.932 2.764 216 1HB LYS 33 1HB LYS 33 -5.055 -2.917 3.786 217 2HB LYS 33 2HB LYS 33 -5.747 -2.156 5.204 218 1HG LYS 33 1HG LYS 33 -7.248 -4.015 5.571 219 2HG LYS 33 2HG LYS 33 -6.667 -4.833 4.109 220 1HD LYS 33 1HD LYS 33 -4.518 -5.180 4.934 221 2HD LYS 33 2HD LYS 33 -4.680 -4.039 6.196 222 1HE LYS 33 1HE LYS 33 -6.397 -6.531 5.905 223 2HE LYS 33 2HE LYS 33 -4.915 -6.495 6.859 224 1HZ LYS 33 1HZ LYS 33 -6.055 -4.681 8.212 225 2HZ LYS 33 2HZ LYS 33 -7.405 -4.978 7.360 226 3HZ LYS 33 3HZ LYS 33 -6.787 -6.166 8.308 227 H HIS 34 H HIS 34 -7.229 -0.575 5.388 228 HA HIS 34 HA HIS 34 -9.775 -1.451 6.481 229 1HB HIS 34 1HB HIS 34 -7.703 0.692 7.053 230 2HB HIS 34 2HB HIS 34 -9.268 0.710 7.817 231 HD1 HIS 34 HD1 HIS 34 -9.713 -1.368 9.590 232 HD2 HIS 34 HD2 HIS 34 -6.076 -1.520 7.480 233 HE1 HIS 34 HE1 HIS 34 -8.402 -3.352 10.527 234 H GLU 35 H GLU 35 -8.769 0.849 4.159 235 HA GLU 35 HA GLU 35 -11.209 2.455 4.238 236 1HB GLU 35 1HB GLU 35 -8.957 3.116 3.235 237 2HB GLU 35 2HB GLU 35 -9.414 2.226 1.802 238 1HG GLU 35 1HG GLU 35 -10.978 4.520 3.049 239 2HG GLU 35 2HG GLU 35 -9.744 4.763 1.843 240 H GLY 36 H GLY 36 -10.176 -0.092 1.915 241 1HA GLY 36 1HA GLY 36 -12.923 -1.085 1.586 242 2HA GLY 36 2HA GLY 36 -12.272 -0.161 0.232 243 H ASN 37 H ASN 37 -9.910 -2.098 2.008 244 HA ASN 37 HA ASN 37 -10.122 -4.316 0.009 245 1HB ASN 37 1HB ASN 37 -8.121 -2.430 -0.296 246 2HB ASN 37 2HB ASN 37 -7.374 -3.387 0.867 247 1HD2 ASN 37 1HD2 ASN 37 -6.172 -3.190 -1.593 248 2HD2 ASN 37 2HD2 ASN 37 -6.278 -4.796 -2.287 249 HA PRO 38 HA PRO 38 -9.825 -5.172 4.664 250 1HB PRO 38 1HB PRO 38 -11.855 -7.038 4.965 251 2HB PRO 38 2HB PRO 38 -12.065 -5.265 5.100 252 1HG PRO 38 1HG PRO 38 -12.577 -7.027 2.689 253 2HG PRO 38 2HG PRO 38 -13.630 -5.748 3.368 254 1HD PRO 38 1HD PRO 38 -12.018 -5.267 1.234 255 2HD PRO 38 2HD PRO 38 -12.245 -4.026 2.508 256 H ASP 39 H ASP 39 -10.078 -7.237 1.928 257 HA ASP 39 HA ASP 39 -8.956 -9.694 2.562 258 1HB ASP 39 1HB ASP 39 -9.052 -7.839 0.136 259 2HB ASP 39 2HB ASP 39 -8.488 -9.490 0.045 260 H LEU 40 H LEU 40 -7.394 -6.578 2.019 261 HA LEU 40 HA LEU 40 -4.819 -7.585 1.053 262 1HB LEU 40 1HB LEU 40 -5.430 -5.423 0.313 263 2HB LEU 40 2HB LEU 40 -6.032 -4.961 1.904 264 HG LEU 40 HG LEU 40 -4.000 -4.626 2.789 265 1HD1 LEU 40 1HD1 LEU 40 -2.828 -6.123 0.801 266 2HD1 LEU 40 2HD1 LEU 40 -2.315 -4.489 0.410 267 3HD1 LEU 40 3HD1 LEU 40 -2.008 -5.172 2.050 268 1HD2 LEU 40 1HD2 LEU 40 -4.162 -3.140 0.125 269 2HD2 LEU 40 2HD2 LEU 40 -5.076 -2.721 1.554 270 3HD2 LEU 40 3HD2 LEU 40 -3.319 -2.552 1.556 271 H VAL 41 H VAL 41 -2.840 -7.450 2.212 272 HA VAL 41 HA VAL 41 -2.877 -7.164 5.103 273 HB VAL 41 HB VAL 41 -1.728 -9.349 5.352 274 1HG1 VAL 41 1HG1 VAL 41 -4.469 -9.775 4.144 275 2HG1 VAL 41 2HG1 VAL 41 -3.645 -10.749 5.369 276 3HG1 VAL 41 3HG1 VAL 41 -4.184 -9.099 5.774 277 1HG2 VAL 41 1HG2 VAL 41 -1.890 -11.086 3.646 278 2HG2 VAL 41 2HG2 VAL 41 -2.702 -9.971 2.537 279 3HG2 VAL 41 3HG2 VAL 41 -0.997 -9.710 3.007 280 H GLN 42 H GLN 42 -0.724 -6.932 5.929 281 HA GLN 42 HA GLN 42 1.355 -6.148 4.036 282 1HB GLN 42 1HB GLN 42 0.950 -5.117 6.374 283 2HB GLN 42 2HB GLN 42 1.618 -6.597 7.041 284 1HG GLN 42 1HG GLN 42 3.467 -5.130 6.916 285 2HG GLN 42 2HG GLN 42 3.680 -6.156 5.497 286 1HE2 GLN 42 1HE2 GLN 42 4.154 -4.947 3.560 287 2HE2 GLN 42 2HE2 GLN 42 3.561 -3.316 3.348 288 H VAL 43 H VAL 43 1.439 -8.151 2.811 289 HA VAL 43 HA VAL 43 2.091 -10.661 3.813 290 HB VAL 43 HB VAL 43 3.518 -10.827 1.603 291 1HG1 VAL 43 1HG1 VAL 43 1.399 -11.964 2.173 292 2HG1 VAL 43 2HG1 VAL 43 0.510 -10.535 1.603 293 3HG1 VAL 43 3HG1 VAL 43 1.540 -11.516 0.488 294 1HG2 VAL 43 1HG2 VAL 43 1.694 -8.430 1.068 295 2HG2 VAL 43 2HG2 VAL 43 3.462 -8.401 1.048 296 3HG2 VAL 43 3HG2 VAL 43 2.586 -9.346 -0.158 297 H HIS 44 H HIS 44 4.176 -7.862 2.949 298 HA HIS 44 HA HIS 44 6.084 -8.379 4.999 299 1HB HIS 44 1HB HIS 44 7.998 -8.700 3.521 300 2HB HIS 44 2HB HIS 44 6.882 -10.024 3.343 301 HD1 HIS 44 HD1 HIS 44 8.229 -6.991 1.392 302 HD2 HIS 44 HD2 HIS 44 5.813 -10.421 0.916 303 HE1 HIS 44 HE1 HIS 44 7.899 -7.324 -1.125 304 H GLU 45 H GLU 45 7.776 -6.528 4.821 305 HA GLU 45 HA GLU 45 6.592 -4.048 3.689 306 1HB GLU 45 1HB GLU 45 7.550 -4.255 6.072 307 2HB GLU 45 2HB GLU 45 9.148 -4.389 5.322 308 1HG GLU 45 1HG GLU 45 8.840 -2.152 4.289 309 2HG GLU 45 2HG GLU 45 7.177 -2.105 4.887 310 H GLY 46 H GLY 46 8.351 -2.726 2.389 311 1HA GLY 46 1HA GLY 46 9.807 -2.571 0.628 312 2HA GLY 46 2HA GLY 46 10.337 -4.242 0.883 313 HA PRO 47 HA PRO 47 6.858 -3.622 -2.351 314 1HB PRO 47 1HB PRO 47 7.932 -2.822 -4.675 315 2HB PRO 47 2HB PRO 47 7.759 -1.692 -3.304 316 1HG PRO 47 1HG PRO 47 10.253 -3.251 -4.071 317 2HG PRO 47 2HG PRO 47 10.102 -1.485 -3.786 318 1HD PRO 47 1HD PRO 47 10.890 -3.214 -1.812 319 2HD PRO 47 2HD PRO 47 9.878 -1.780 -1.462 320 H CYS 48 H CYS 48 6.053 -5.074 -3.960 321 HA CYS 48 HA CYS 48 7.783 -7.358 -4.707 322 1HB CYS 48 1HB CYS 48 4.903 -6.672 -5.394 323 2HB CYS 48 2HB CYS 48 5.783 -8.063 -6.008 324 H ASP 49 H ASP 49 6.274 -4.454 -6.296 325 HA ASP 49 HA ASP 49 7.379 -4.953 -8.812 326 1HB ASP 49 1HB ASP 49 5.658 -3.354 -8.744 327 2HB ASP 49 2HB ASP 49 6.408 -2.474 -7.412 328 H GLU 50 H GLU 50 9.450 -4.730 -9.549 329 HA GLU 50 HA GLU 50 11.157 -2.689 -8.629 330 1HB GLU 50 1HB GLU 50 11.841 -4.396 -6.969 331 2HB GLU 50 2HB GLU 50 12.023 -5.601 -8.244 332 1HG GLU 50 1HG GLU 50 14.191 -4.729 -7.482 333 2HG GLU 50 2HG GLU 50 13.925 -4.405 -9.187 334 H HIS 51 H HIS 51 12.703 -2.370 -10.293 335 HA HIS 51 HA HIS 51 12.537 -3.890 -12.788 336 1HB HIS 51 1HB HIS 51 11.780 -1.744 -14.031 337 2HB HIS 51 2HB HIS 51 10.583 -2.778 -13.267 338 HD1 HIS 51 HD1 HIS 51 9.086 -1.706 -11.225 339 HD2 HIS 51 HD2 HIS 51 12.196 0.719 -12.848 340 HE1 HIS 51 HE1 HIS 51 8.736 0.624 -10.380 341 H ASP 52 H ASP 52 13.536 -0.766 -11.206 342 HA ASP 52 HA ASP 52 16.142 -1.473 -11.083 343 1HB ASP 52 1HB ASP 52 17.363 -0.314 -12.635 344 2HB ASP 52 2HB ASP 52 16.047 -0.811 -13.673 345 H HIS 53 H HIS 53 17.391 0.436 -10.187 346 HA HIS 53 HA HIS 53 15.903 2.793 -9.393 347 1HB HIS 53 1HB HIS 53 16.460 2.522 -6.976 348 2HB HIS 53 2HB HIS 53 15.250 1.400 -7.569 349 HD1 HIS 53 HD1 HIS 53 15.656 -1.165 -6.955 350 HD2 HIS 53 HD2 HIS 53 19.057 1.359 -6.622 351 HE1 HIS 53 HE1 HIS 53 17.496 -2.535 -5.956 352 H ASP 54 H ASP 54 17.904 2.444 -11.297 353 HA ASP 54 HA ASP 54 20.586 2.529 -10.238 354 1HB ASP 54 1HB ASP 54 19.977 1.750 -12.507 355 2HB ASP 54 2HB ASP 54 19.490 3.389 -12.947 356 H PHE 55 H PHE 55 18.348 5.040 -11.345 357 HA PHE 55 HA PHE 55 19.987 7.179 -10.110 358 1HB PHE 55 2HB PHE 55 17.952 7.264 -12.362 359 2HB PHE 55 1HB PHE 55 18.305 8.671 -11.373 360 HD1 PHE 55 HD1 PHE 55 20.129 6.069 -13.440 361 HD2 PHE 55 HD2 PHE 55 20.048 10.124 -11.968 362 HE1 PHE 55 HE1 PHE 55 22.120 6.585 -14.775 363 HE2 PHE 55 HE2 PHE 55 22.046 10.655 -13.343 364 HZ PHE 55 HZ PHE 55 23.091 8.888 -14.754 Start of MODEL 5 1 1H PHE 1 1H PHE 1 -15.303 6.367 5.293 2 2H PHE 1 2H PHE 1 -15.033 5.400 6.602 3 3H PHE 1 3H PHE 1 -14.161 6.792 6.413 4 HA PHE 1 HA PHE 1 -12.708 5.105 5.787 5 1HB PHE 1 2HB PHE 1 -13.461 3.540 3.920 6 2HB PHE 1 1HB PHE 1 -13.940 3.188 5.555 7 HD1 PHE 1 HD1 PHE 1 -15.049 3.909 2.181 8 HD2 PHE 1 HD2 PHE 1 -16.452 3.772 6.258 9 HE1 PHE 1 HE1 PHE 1 -17.379 4.165 1.399 10 HE2 PHE 1 HE2 PHE 1 -18.787 4.047 5.464 11 HZ PHE 1 HZ PHE 1 -19.256 4.247 3.031 12 H GLN 2 H GLN 2 -11.617 6.897 5.051 13 HA GLN 2 HA GLN 2 -10.878 6.866 2.487 14 1HB GLN 2 1HB GLN 2 -13.263 8.291 2.430 15 2HB GLN 2 2HB GLN 2 -12.172 9.581 2.673 16 1HG GLN 2 1HG GLN 2 -11.203 7.727 0.556 17 2HG GLN 2 2HG GLN 2 -12.879 8.170 0.299 18 1HE2 GLN 2 1HE2 GLN 2 -11.907 9.073 -1.736 19 2HE2 GLN 2 2HE2 GLN 2 -11.267 10.715 -1.646 20 H GLY 3 H GLY 3 -11.502 9.671 4.601 21 1HA GLY 3 1HA GLY 3 -8.671 10.278 4.862 22 2HA GLY 3 2HA GLY 3 -10.052 11.225 5.440 23 H ASN 4 H ASN 4 -10.951 8.630 6.924 24 HA ASN 4 HA ASN 4 -9.473 8.934 9.416 25 1HB ASN 4 1HB ASN 4 -11.830 7.385 8.488 26 2HB ASN 4 2HB ASN 4 -10.780 6.463 9.542 27 1HD2 ASN 4 1HD2 ASN 4 -13.417 8.652 9.619 28 2HD2 ASN 4 2HD2 ASN 4 -13.178 9.071 11.303 29 HA PRO 5 HA PRO 5 -7.071 4.975 7.899 30 1HB PRO 5 1HB PRO 5 -7.475 4.110 5.350 31 2HB PRO 5 2HB PRO 5 -8.371 3.503 6.762 32 1HG PRO 5 1HG PRO 5 -9.216 5.384 4.608 33 2HG PRO 5 2HG PRO 5 -10.187 4.204 5.525 34 1HD PRO 5 1HD PRO 5 -9.979 6.981 5.993 35 2HD PRO 5 2HD PRO 5 -10.689 5.807 7.118 36 H CYS 6 H CYS 6 -7.586 7.204 4.885 37 HA CYS 6 HA CYS 6 -4.652 6.929 4.747 38 1HB CYS 6 1HB CYS 6 -6.699 6.944 2.757 39 2HB CYS 6 2HB CYS 6 -5.586 8.278 2.477 40 H GLU 7 H GLU 7 -3.946 8.136 6.293 41 HA GLU 7 HA GLU 7 -4.127 11.081 5.839 42 1HB GLU 7 1HB GLU 7 -4.206 11.320 8.294 43 2HB GLU 7 2HB GLU 7 -5.566 10.449 7.612 44 1HG GLU 7 1HG GLU 7 -5.216 8.680 8.937 45 2HG GLU 7 2HG GLU 7 -3.590 8.465 8.320 46 H CYS 8 H CYS 8 -1.964 8.679 5.649 47 HA CYS 8 HA CYS 8 0.262 9.713 7.178 48 1HB CYS 8 1HB CYS 8 -0.471 7.324 5.757 49 2HB CYS 8 2HB CYS 8 1.059 7.853 5.097 50 HA PRO 9 HA PRO 9 2.172 12.409 4.293 51 1HB PRO 9 1HB PRO 9 4.903 11.954 4.599 52 2HB PRO 9 2HB PRO 9 3.888 12.807 5.793 53 1HG PRO 9 1HG PRO 9 5.033 10.050 5.948 54 2HG PRO 9 2HG PRO 9 4.439 11.107 7.262 55 1HD PRO 9 1HD PRO 9 3.118 8.935 5.964 56 2HD PRO 9 2HD PRO 9 2.507 9.932 7.309 57 H ARG 10 H ARG 10 3.531 12.589 2.296 58 HA ARG 10 HA ARG 10 3.544 10.255 0.553 59 1HB ARG 10 1HB ARG 10 4.698 13.064 0.102 60 2HB ARG 10 2HB ARG 10 4.655 11.748 -1.063 61 1HG ARG 10 1HG ARG 10 2.876 12.867 -1.791 62 2HG ARG 10 2HG ARG 10 2.070 11.742 -0.725 63 1HD ARG 10 1HD ARG 10 1.211 13.431 0.533 64 2HD ARG 10 2HD ARG 10 2.784 14.234 0.688 65 HE ARG 10 HE ARG 10 1.815 14.587 -1.951 66 1HH1 ARG 10 2HH2 ARG 10 1.016 15.775 1.294 67 2HH1 ARG 10 1HH2 ARG 10 0.450 17.312 0.733 68 1HH2 ARG 10 2HH1 ARG 10 1.057 16.614 -2.683 69 2HH2 ARG 10 1HH1 ARG 10 0.463 17.779 -1.565 70 H ALA 11 H ALA 11 4.959 9.491 2.757 71 HA ALA 11 HA ALA 11 7.719 9.567 2.306 72 1HB ALA 11 1HB ALA 11 6.086 7.438 3.732 73 2HB ALA 11 2HB ALA 11 7.823 7.817 3.948 74 3HB ALA 11 3HB ALA 11 6.588 8.977 4.491 75 H LEU 12 H LEU 12 8.646 8.658 0.565 76 HA LEU 12 HA LEU 12 7.388 6.705 -1.199 77 1HB LEU 12 1HB LEU 12 9.984 8.258 -0.935 78 2HB LEU 12 2HB LEU 12 9.974 6.918 -2.027 79 HG LEU 12 HG LEU 12 9.547 9.203 -2.950 80 1HD1 LEU 12 1HD1 LEU 12 8.046 8.234 -4.714 81 2HD1 LEU 12 2HD1 LEU 12 9.327 7.120 -4.230 82 3HD1 LEU 12 3HD1 LEU 12 7.676 6.879 -3.623 83 1HD2 LEU 12 1HD2 LEU 12 7.251 9.968 -3.211 84 2HD2 LEU 12 2HD2 LEU 12 6.684 8.767 -2.029 85 3HD2 LEU 12 3HD2 LEU 12 7.792 10.077 -1.540 86 H HIS 13 H HIS 13 7.413 5.570 1.300 87 HA HIS 13 HA HIS 13 9.693 3.672 1.564 88 1HB HIS 13 1HB HIS 13 7.211 4.322 3.211 89 2HB HIS 13 2HB HIS 13 7.990 2.762 3.391 90 HD1 HIS 13 HD1 HIS 13 8.179 5.928 5.042 91 HD2 HIS 13 HD2 HIS 13 10.847 2.941 3.754 92 HE1 HIS 13 HE1 HIS 13 10.353 6.268 6.356 93 H ARG 14 H ARG 14 9.079 3.049 -0.865 94 HA ARG 14 HA ARG 14 6.517 1.945 -1.444 95 1HB ARG 14 1HB ARG 14 9.224 1.431 -2.763 96 2HB ARG 14 2HB ARG 14 7.732 0.692 -3.326 97 1HG ARG 14 1HG ARG 14 6.699 2.932 -3.621 98 2HG ARG 14 2HG ARG 14 8.230 3.682 -3.138 99 1HD ARG 14 1HD ARG 14 8.058 3.698 -5.560 100 2HD ARG 14 2HD ARG 14 9.353 2.590 -5.098 101 HE ARG 14 HE ARG 14 7.042 1.037 -5.301 102 1HH1 ARG 14 2HH2 ARG 14 9.061 2.959 -7.517 103 2HH1 ARG 14 1HH2 ARG 14 8.579 2.099 -8.934 104 1HH2 ARG 14 2HH1 ARG 14 6.451 -0.147 -7.243 105 2HH2 ARG 14 1HH1 ARG 14 7.120 0.294 -8.759 106 H VAL 15 H VAL 15 5.507 -0.074 -1.320 107 HA VAL 15 HA VAL 15 7.055 -2.317 -0.106 108 HB VAL 15 HB VAL 15 5.531 -2.685 1.592 109 1HG1 VAL 15 1HG1 VAL 15 7.006 -0.626 1.896 110 2HG1 VAL 15 2HG1 VAL 15 5.522 0.312 1.532 111 3HG1 VAL 15 3HG1 VAL 15 5.573 -0.746 2.934 112 1HG2 VAL 15 1HG2 VAL 15 3.309 -2.259 0.495 113 2HG2 VAL 15 2HG2 VAL 15 3.455 -1.537 2.070 114 3HG2 VAL 15 3HG2 VAL 15 3.622 -0.504 0.637 115 H CYS 16 H CYS 16 5.778 -4.387 -0.084 116 HA CYS 16 HA CYS 16 3.930 -4.541 -2.397 117 1HB CYS 16 1HB CYS 16 5.998 -5.791 -2.464 118 2HB CYS 16 2HB CYS 16 5.688 -6.533 -0.926 119 H GLY 17 H GLY 17 1.838 -5.290 -2.209 120 1HA GLY 17 1HA GLY 17 0.825 -6.232 0.416 121 2HA GLY 17 2HA GLY 17 -0.163 -5.778 -0.968 122 H SER 18 H SER 18 -0.435 -8.202 0.339 123 HA SER 18 HA SER 18 0.616 -10.477 -0.339 124 1HB SER 18 1HB SER 18 -1.170 -11.271 0.641 125 2HB SER 18 2HB SER 18 -1.848 -9.671 0.590 126 HG SER 18 HG SER 18 -2.905 -10.554 -1.621 127 H ASP 19 H ASP 19 -1.337 -8.850 -2.709 128 HA ASP 19 HA ASP 19 -1.195 -11.028 -4.606 129 1HB ASP 19 1HB ASP 19 -2.388 -8.262 -4.401 130 2HB ASP 19 2HB ASP 19 -2.587 -9.258 -5.854 131 H GLY 20 H GLY 20 1.351 -9.355 -3.730 132 1HA GLY 20 1HA GLY 20 3.315 -8.711 -5.000 133 2HA GLY 20 2HA GLY 20 2.374 -8.884 -6.480 134 H ASN 21 H ASN 21 0.360 -7.227 -4.527 135 HA ASN 21 HA ASN 21 0.327 -5.120 -6.333 136 1HB ASN 21 1HB ASN 21 -1.574 -6.172 -4.932 137 2HB ASN 21 2HB ASN 21 -1.135 -5.017 -3.673 138 1HD2 ASN 21 1HD2 ASN 21 -3.422 -5.433 -5.907 139 2HD2 ASN 21 2HD2 ASN 21 -3.550 -3.813 -6.568 140 H THR 22 H THR 22 2.338 -3.921 -6.296 141 HA THR 22 HA THR 22 3.520 -3.146 -3.909 142 HB THR 22 HB THR 22 3.869 -1.629 -6.482 143 HG1 THR 22 HG1 THR 22 4.253 -3.877 -6.737 144 1HG2 THR 22 1HG2 THR 22 6.155 -1.205 -5.545 145 2HG2 THR 22 2HG2 THR 22 4.922 -0.506 -4.484 146 3HG2 THR 22 3HG2 THR 22 5.695 -2.032 -4.059 147 H TYR 23 H TYR 23 3.354 -1.198 -2.668 148 HA TYR 23 HA TYR 23 1.420 0.910 -3.452 149 1HB TYR 23 1HB TYR 23 1.828 -0.497 -0.765 150 2HB TYR 23 2HB TYR 23 1.163 1.107 -0.862 151 HD1 TYR 23 HD1 TYR 23 -1.020 1.553 -1.881 152 HD2 TYR 23 HD2 TYR 23 0.460 -2.455 -1.347 153 HE1 TYR 23 HE1 TYR 23 -3.349 0.697 -1.935 154 HE2 TYR 23 HE2 TYR 23 -1.870 -3.328 -1.386 155 HH TYR 23 HH TYR 23 -4.600 -1.242 -2.310 156 H SER 24 H SER 24 1.978 2.963 -2.741 157 HA SER 24 HA SER 24 4.658 3.651 -2.942 158 1HB SER 24 1HB SER 24 3.962 5.926 -2.544 159 2HB SER 24 2HB SER 24 2.755 5.104 -3.541 160 HG SER 24 HG SER 24 1.487 5.953 -2.064 161 H ASN 25 H ASN 25 2.751 2.997 -0.045 162 HA ASN 25 HA ASN 25 5.021 2.798 1.671 163 1HB ASN 25 1HB ASN 25 4.232 4.450 3.353 164 2HB ASN 25 2HB ASN 25 4.941 5.099 1.891 165 1HD2 ASN 25 1HD2 ASN 25 4.067 7.098 1.939 166 2HD2 ASN 25 2HD2 ASN 25 2.344 7.458 2.032 167 HA PRO 26 HA PRO 26 2.299 -0.164 3.206 168 1HB PRO 26 1HB PRO 26 3.087 -0.551 5.840 169 2HB PRO 26 2HB PRO 26 4.034 -1.098 4.432 170 1HG PRO 26 1HG PRO 26 4.445 1.323 6.153 171 2HG PRO 26 2HG PRO 26 5.683 0.284 5.416 172 1HD PRO 26 1HD PRO 26 4.851 2.758 4.463 173 2HD PRO 26 2HD PRO 26 5.629 1.528 3.454 174 H CYS 27 H CYS 27 2.530 2.827 4.938 175 HA CYS 27 HA CYS 27 0.271 2.758 6.587 176 1HB CYS 27 1HB CYS 27 2.246 4.506 6.207 177 2HB CYS 27 2HB CYS 27 1.111 5.284 5.148 178 H MET 28 H MET 28 0.515 3.725 3.072 179 HA MET 28 HA MET 28 -2.312 4.154 2.856 180 1HB MET 28 1HB MET 28 -0.162 3.692 0.786 181 2HB MET 28 2HB MET 28 -1.857 3.626 0.387 182 1HG MET 28 1HG MET 28 -1.514 6.000 1.932 183 2HG MET 28 2HG MET 28 -0.167 5.956 0.815 184 1HE MET 28 1HE MET 28 -0.599 5.628 -1.917 185 2HE MET 28 2HE MET 28 -1.867 4.376 -1.729 186 3HE MET 28 3HE MET 28 -2.203 5.846 -2.675 187 H LEU 29 H LEU 29 -0.477 1.159 2.736 188 HA LEU 29 HA LEU 29 -2.500 -0.418 1.424 189 1HB LEU 29 1HB LEU 29 -0.398 -1.260 1.403 190 2HB LEU 29 2HB LEU 29 -0.106 -1.111 3.132 191 HG LEU 29 HG LEU 29 -1.872 -3.040 1.971 192 1HD1 LEU 29 1HD1 LEU 29 0.094 -4.707 2.250 193 2HD1 LEU 29 2HD1 LEU 29 0.042 -3.644 0.859 194 3HD1 LEU 29 3HD1 LEU 29 1.115 -3.249 2.225 195 1HD2 LEU 29 1HD2 LEU 29 -2.371 -3.265 4.197 196 2HD2 LEU 29 2HD2 LEU 29 -0.989 -4.336 4.149 197 3HD2 LEU 29 3HD2 LEU 29 -0.757 -2.674 4.723 198 H THR 30 H THR 30 -1.484 -0.492 4.845 199 HA THR 30 HA THR 30 -3.884 -1.616 5.768 200 HB THR 30 HB THR 30 -1.821 -1.115 7.131 201 HG1 THR 30 HG1 THR 30 -3.630 -2.136 8.039 202 1HG2 THR 30 1HG2 THR 30 -1.789 0.814 8.492 203 2HG2 THR 30 2HG2 THR 30 -1.886 1.294 6.789 204 3HG2 THR 30 3HG2 THR 30 -3.350 1.381 7.828 205 H CYS 31 H CYS 31 -3.458 1.914 4.937 206 HA CYS 31 HA CYS 31 -5.774 2.694 6.057 207 1HB CYS 31 1HB CYS 31 -5.155 4.700 5.039 208 2HB CYS 31 2HB CYS 31 -3.836 3.832 4.412 209 H ALA 32 H ALA 32 -5.170 1.781 2.686 210 HA ALA 32 HA ALA 32 -7.615 1.540 1.487 211 1HB ALA 32 1HB ALA 32 -5.399 1.093 0.427 212 2HB ALA 32 2HB ALA 32 -5.395 -0.479 1.229 213 3HB ALA 32 3HB ALA 32 -6.665 -0.119 0.055 214 H LYS 33 H LYS 33 -5.985 -0.811 3.495 215 HA LYS 33 HA LYS 33 -7.797 -2.948 3.227 216 1HB LYS 33 1HB LYS 33 -5.422 -2.857 4.285 217 2HB LYS 33 2HB LYS 33 -6.249 -2.468 5.800 218 1HG LYS 33 1HG LYS 33 -7.657 -4.511 5.550 219 2HG LYS 33 2HG LYS 33 -6.842 -4.877 4.006 220 1HD LYS 33 1HD LYS 33 -4.850 -5.434 4.936 221 2HD LYS 33 2HD LYS 33 -5.092 -4.545 6.374 222 1HE LYS 33 1HE LYS 33 -6.932 -6.830 5.646 223 2HE LYS 33 2HE LYS 33 -5.361 -7.174 6.361 224 1HZ LYS 33 1HZ LYS 33 -6.016 -5.717 8.242 225 2HZ LYS 33 2HZ LYS 33 -7.531 -5.574 7.596 226 3HZ LYS 33 3HZ LYS 33 -6.988 -7.040 8.114 227 H HIS 34 H HIS 34 -7.584 -0.702 5.970 228 HA HIS 34 HA HIS 34 -10.213 -1.324 7.035 229 1HB HIS 34 1HB HIS 34 -7.959 0.469 7.709 230 2HB HIS 34 2HB HIS 34 -9.516 1.210 7.989 231 HD1 HIS 34 HD1 HIS 34 -10.893 0.325 10.075 232 HD2 HIS 34 HD2 HIS 34 -7.445 -1.887 9.110 233 HE1 HIS 34 HE1 HIS 34 -10.466 -1.266 12.036 234 H GLU 35 H GLU 35 -9.254 0.702 4.362 235 HA GLU 35 HA GLU 35 -11.549 2.453 4.583 236 1HB GLU 35 1HB GLU 35 -9.274 2.906 3.446 237 2HB GLU 35 2HB GLU 35 -9.901 2.068 2.044 238 1HG GLU 35 1HG GLU 35 -11.526 4.265 3.259 239 2HG GLU 35 2HG GLU 35 -10.047 4.727 2.488 240 H GLY 36 H GLY 36 -10.634 -0.133 2.312 241 1HA GLY 36 1HA GLY 36 -13.302 -1.273 2.158 242 2HA GLY 36 2HA GLY 36 -12.901 -0.240 0.790 243 H ASN 37 H ASN 37 -10.502 -2.319 2.549 244 HA ASN 37 HA ASN 37 -10.500 -4.198 0.212 245 1HB ASN 37 1HB ASN 37 -8.643 -2.141 0.260 246 2HB ASN 37 2HB ASN 37 -7.809 -3.270 1.228 247 1HD2 ASN 37 1HD2 ASN 37 -6.408 -2.785 -0.892 248 2HD2 ASN 37 2HD2 ASN 37 -6.629 -4.048 -2.098 249 HA PRO 38 HA PRO 38 -10.169 -5.867 4.517 250 1HB PRO 38 1HB PRO 38 -12.227 -7.739 4.491 251 2HB PRO 38 2HB PRO 38 -12.385 -6.028 4.988 252 1HG PRO 38 1HG PRO 38 -13.155 -7.290 2.359 253 2HG PRO 38 2HG PRO 38 -13.985 -6.008 3.290 254 1HD PRO 38 1HD PRO 38 -12.357 -5.508 1.103 255 2HD PRO 38 2HD PRO 38 -12.609 -4.349 2.424 256 H ASP 39 H ASP 39 -10.051 -7.277 1.429 257 HA ASP 39 HA ASP 39 -9.017 -9.913 2.035 258 1HB ASP 39 1HB ASP 39 -10.114 -8.481 -0.134 259 2HB ASP 39 2HB ASP 39 -8.440 -8.635 -0.585 260 H LEU 40 H LEU 40 -7.634 -6.670 1.870 261 HA LEU 40 HA LEU 40 -5.033 -7.500 0.776 262 1HB LEU 40 1HB LEU 40 -5.597 -5.289 0.148 263 2HB LEU 40 2HB LEU 40 -6.441 -4.973 1.650 264 HG LEU 40 HG LEU 40 -4.464 -4.772 2.875 265 1HD1 LEU 40 1HD1 LEU 40 -2.678 -4.356 0.544 266 2HD1 LEU 40 2HD1 LEU 40 -2.387 -5.090 2.184 267 3HD1 LEU 40 3HD1 LEU 40 -3.097 -6.026 0.858 268 1HD2 LEU 40 1HD2 LEU 40 -3.859 -2.653 2.291 269 2HD2 LEU 40 2HD2 LEU 40 -4.209 -2.824 0.569 270 3HD2 LEU 40 3HD2 LEU 40 -5.517 -2.777 1.760 271 H VAL 41 H VAL 41 -3.124 -7.492 2.122 272 HA VAL 41 HA VAL 41 -3.552 -7.457 5.016 273 HB VAL 41 HB VAL 41 -2.507 -9.638 5.275 274 1HG1 VAL 41 1HG1 VAL 41 -4.938 -10.000 3.511 275 2HG1 VAL 41 2HG1 VAL 41 -4.351 -11.066 4.784 276 3HG1 VAL 41 3HG1 VAL 41 -5.020 -9.467 5.217 277 1HG2 VAL 41 1HG2 VAL 41 -2.911 -10.075 2.305 278 2HG2 VAL 41 2HG2 VAL 41 -1.319 -9.874 3.125 279 3HG2 VAL 41 3HG2 VAL 41 -2.326 -11.268 3.475 280 H GLN 42 H GLN 42 -1.646 -6.873 6.092 281 HA GLN 42 HA GLN 42 0.605 -5.892 4.514 282 1HB GLN 42 1HB GLN 42 -0.265 -4.775 6.624 283 2HB GLN 42 2HB GLN 42 0.352 -6.135 7.533 284 1HG GLN 42 1HG GLN 42 2.200 -4.746 7.683 285 2HG GLN 42 2HG GLN 42 2.638 -5.558 6.197 286 1HE2 GLN 42 1HE2 GLN 42 2.810 -4.237 4.231 287 2HE2 GLN 42 2HE2 GLN 42 2.309 -2.552 4.271 288 H VAL 43 H VAL 43 1.156 -7.818 3.445 289 HA VAL 43 HA VAL 43 2.014 -10.178 4.616 290 HB VAL 43 HB VAL 43 3.530 -10.230 2.455 291 1HG1 VAL 43 1HG1 VAL 43 0.549 -10.186 1.930 292 2HG1 VAL 43 2HG1 VAL 43 1.842 -11.133 1.143 293 3HG1 VAL 43 3HG1 VAL 43 1.341 -11.531 2.777 294 1HG2 VAL 43 1HG2 VAL 43 1.524 -8.028 1.719 295 2HG2 VAL 43 2HG2 VAL 43 3.295 -7.867 1.776 296 3HG2 VAL 43 3HG2 VAL 43 2.539 -8.932 0.587 297 H HIS 44 H HIS 44 3.824 -7.192 3.787 298 HA HIS 44 HA HIS 44 5.548 -7.013 5.971 299 1HB HIS 44 1HB HIS 44 6.696 -8.917 5.424 300 2HB HIS 44 2HB HIS 44 6.553 -8.681 3.680 301 HD1 HIS 44 HD1 HIS 44 8.576 -6.878 6.571 302 HD2 HIS 44 HD2 HIS 44 8.827 -8.233 2.580 303 HE1 HIS 44 HE1 HIS 44 10.924 -6.315 5.728 304 H GLU 45 H GLU 45 7.644 -5.676 4.762 305 HA GLU 45 HA GLU 45 6.484 -3.340 3.398 306 1HB GLU 45 1HB GLU 45 8.518 -3.747 5.473 307 2HB GLU 45 2HB GLU 45 9.295 -3.068 4.080 308 1HG GLU 45 1HG GLU 45 6.994 -1.497 4.315 309 2HG GLU 45 2HG GLU 45 7.391 -1.827 5.981 310 H GLY 46 H GLY 46 8.843 -2.616 1.957 311 1HA GLY 46 1HA GLY 46 10.393 -3.152 0.349 312 2HA GLY 46 2HA GLY 46 10.164 -4.849 0.738 313 HA PRO 47 HA PRO 47 7.313 -3.546 -2.886 314 1HB PRO 47 1HB PRO 47 8.562 -2.443 -5.028 315 2HB PRO 47 2HB PRO 47 7.994 -1.508 -3.617 316 1HG PRO 47 1HG PRO 47 10.810 -2.380 -4.241 317 2HG PRO 47 2HG PRO 47 10.224 -0.840 -3.548 318 1HD PRO 47 1HD PRO 47 11.232 -3.011 -2.062 319 2HD PRO 47 2HD PRO 47 10.220 -1.716 -1.400 320 H CYS 48 H CYS 48 6.642 -5.055 -4.144 321 HA CYS 48 HA CYS 48 8.410 -7.298 -4.782 322 1HB CYS 48 1HB CYS 48 5.475 -6.761 -5.197 323 2HB CYS 48 2HB CYS 48 6.275 -8.103 -6.007 324 H ASP 49 H ASP 49 6.764 -4.722 -6.798 325 HA ASP 49 HA ASP 49 7.781 -5.729 -9.198 326 1HB ASP 49 1HB ASP 49 5.696 -4.445 -8.846 327 2HB ASP 49 2HB ASP 49 6.680 -2.992 -8.537 328 H GLU 50 H GLU 50 9.800 -5.349 -9.993 329 HA GLU 50 HA GLU 50 11.320 -2.924 -9.317 330 1HB GLU 50 1HB GLU 50 11.792 -4.524 -7.433 331 2HB GLU 50 2HB GLU 50 12.549 -5.625 -8.569 332 1HG GLU 50 1HG GLU 50 14.456 -4.373 -8.684 333 2HG GLU 50 2HG GLU 50 13.580 -2.853 -8.804 334 H HIS 51 H HIS 51 11.086 -2.513 -11.523 335 HA HIS 51 HA HIS 51 13.306 -3.342 -13.107 336 1HB HIS 51 1HB HIS 51 10.777 -4.713 -13.685 337 2HB HIS 51 2HB HIS 51 11.287 -3.737 -15.040 338 HD1 HIS 51 HD1 HIS 51 13.032 -6.180 -12.688 339 HD2 HIS 51 HD2 HIS 51 12.982 -4.868 -16.683 340 HE1 HIS 51 HE1 HIS 51 14.620 -7.755 -14.024 341 H ASP 52 H ASP 52 13.729 -1.075 -12.746 342 HA ASP 52 HA ASP 52 12.126 1.013 -13.659 343 1HB ASP 52 1HB ASP 52 14.351 2.233 -13.645 344 2HB ASP 52 2HB ASP 52 13.756 1.596 -12.113 345 H HIS 53 H HIS 53 11.525 1.282 -15.670 346 HA HIS 53 HA HIS 53 13.213 0.403 -17.956 347 1HB HIS 53 1HB HIS 53 10.226 0.744 -17.552 348 2HB HIS 53 2HB HIS 53 10.926 0.762 -19.158 349 HD1 HIS 53 HD1 HIS 53 10.800 -1.707 -16.158 350 HD2 HIS 53 HD2 HIS 53 11.356 -1.475 -20.343 351 HE1 HIS 53 HE1 HIS 53 10.739 -4.116 -17.083 352 H ASP 54 H ASP 54 14.224 2.692 -16.717 353 HA ASP 54 HA ASP 54 14.080 4.365 -18.977 354 1HB ASP 54 1HB ASP 54 12.340 5.208 -16.957 355 2HB ASP 54 2HB ASP 54 13.795 6.103 -16.568 356 H PHE 55 H PHE 55 15.713 6.351 -18.361 357 HA PHE 55 HA PHE 55 18.091 5.186 -17.010 358 1HB PHE 55 2HB PHE 55 17.885 6.570 -19.598 359 2HB PHE 55 1HB PHE 55 18.996 7.363 -18.521 360 HD1 PHE 55 HD1 PHE 55 20.700 5.791 -17.231 361 HD2 PHE 55 HD2 PHE 55 18.708 4.780 -20.911 362 HE1 PHE 55 HE1 PHE 55 22.518 4.170 -17.771 363 HE2 PHE 55 HE2 PHE 55 20.516 3.166 -21.458 364 HZ PHE 55 HZ PHE 55 22.413 2.851 -19.879 Start of MODEL 6 1 1H PHE 1 1H PHE 1 -15.951 5.075 3.754 2 2H PHE 1 2H PHE 1 -15.250 6.587 3.837 3 3H PHE 1 3H PHE 1 -15.449 5.865 2.382 4 HA PHE 1 HA PHE 1 -13.575 4.953 4.454 5 1HB PHE 1 2HB PHE 1 -13.340 3.651 1.884 6 2HB PHE 1 1HB PHE 1 -13.392 3.061 3.531 7 HD1 PHE 1 HD1 PHE 1 -15.279 3.540 0.451 8 HD2 PHE 1 HD2 PHE 1 -15.509 2.422 4.619 9 HE1 PHE 1 HE1 PHE 1 -17.551 2.686 0.092 10 HE2 PHE 1 HE2 PHE 1 -17.793 1.589 4.267 11 HZ PHE 1 HZ PHE 1 -18.834 1.694 1.994 12 H GLN 2 H GLN 2 -12.270 6.869 4.458 13 HA GLN 2 HA GLN 2 -10.482 7.111 2.457 14 1HB GLN 2 1HB GLN 2 -12.726 8.382 1.454 15 2HB GLN 2 2HB GLN 2 -11.981 9.715 2.264 16 1HG GLN 2 1HG GLN 2 -10.177 9.736 0.772 17 2HG GLN 2 2HG GLN 2 -10.215 7.986 0.519 18 1HE2 GLN 2 1HE2 GLN 2 -11.624 7.022 -1.026 19 2HE2 GLN 2 2HE2 GLN 2 -12.434 8.054 -2.209 20 H GLY 3 H GLY 3 -12.279 9.206 4.576 21 1HA GLY 3 1HA GLY 3 -9.881 10.588 5.682 22 2HA GLY 3 2HA GLY 3 -11.572 11.063 5.889 23 H ASN 4 H ASN 4 -9.374 8.434 6.660 24 HA ASN 4 HA ASN 4 -9.719 8.295 9.430 25 1HB ASN 4 1HB ASN 4 -11.950 6.970 8.029 26 2HB ASN 4 2HB ASN 4 -10.978 5.779 8.881 27 1HD2 ASN 4 1HD2 ASN 4 -13.254 5.523 9.812 28 2HD2 ASN 4 2HD2 ASN 4 -13.474 6.466 11.277 29 HA PRO 5 HA PRO 5 -7.462 4.350 8.027 30 1HB PRO 5 1HB PRO 5 -7.532 3.776 5.362 31 2HB PRO 5 2HB PRO 5 -8.606 3.025 6.592 32 1HG PRO 5 1HG PRO 5 -9.124 4.996 4.430 33 2HG PRO 5 2HG PRO 5 -10.313 3.963 5.269 34 1HD PRO 5 1HD PRO 5 -9.726 6.643 5.636 35 2HD PRO 5 2HD PRO 5 -10.801 5.611 6.655 36 H CYS 6 H CYS 6 -7.466 6.529 5.125 37 HA CYS 6 HA CYS 6 -4.520 6.566 5.026 38 1HB CYS 6 1HB CYS 6 -6.685 7.710 3.272 39 2HB CYS 6 2HB CYS 6 -5.070 8.407 3.245 40 H GLU 7 H GLU 7 -3.345 8.052 5.794 41 HA GLU 7 HA GLU 7 -3.780 10.776 6.269 42 1HB GLU 7 1HB GLU 7 -5.103 9.068 8.241 43 2HB GLU 7 2HB GLU 7 -3.880 10.048 9.027 44 1HG GLU 7 1HG GLU 7 -4.814 12.073 8.386 45 2HG GLU 7 2HG GLU 7 -5.688 11.395 7.024 46 H CYS 8 H CYS 8 -1.696 9.245 5.209 47 HA CYS 8 HA CYS 8 0.398 9.703 7.270 48 1HB CYS 8 1HB CYS 8 -0.224 7.299 5.819 49 2HB CYS 8 2HB CYS 8 1.386 7.870 5.354 50 HA PRO 9 HA PRO 9 2.312 12.418 4.551 51 1HB PRO 9 1HB PRO 9 5.030 11.825 4.808 52 2HB PRO 9 2HB PRO 9 4.030 12.750 5.976 53 1HG PRO 9 1HG PRO 9 5.066 9.971 6.219 54 2HG PRO 9 2HG PRO 9 4.542 11.118 7.488 55 1HD PRO 9 1HD PRO 9 3.128 8.961 6.308 56 2HD PRO 9 2HD PRO 9 2.524 10.116 7.538 57 H ARG 10 H ARG 10 3.990 12.504 2.673 58 HA ARG 10 HA ARG 10 3.502 10.349 0.697 59 1HB ARG 10 1HB ARG 10 4.652 13.151 0.691 60 2HB ARG 10 2HB ARG 10 4.939 12.099 -0.695 61 1HG ARG 10 1HG ARG 10 2.115 12.672 0.301 62 2HG ARG 10 2HG ARG 10 2.994 13.684 -0.855 63 1HD ARG 10 1HD ARG 10 3.442 11.209 -1.966 64 2HD ARG 10 2HD ARG 10 1.866 10.925 -1.200 65 HE ARG 10 HE ARG 10 1.938 13.398 -2.640 66 1HH1 ARG 10 2HH2 ARG 10 1.825 9.923 -3.251 67 2HH1 ARG 10 1HH2 ARG 10 1.041 10.027 -4.782 68 1HH2 ARG 10 2HH1 ARG 10 0.899 13.607 -4.687 69 2HH2 ARG 10 1HH1 ARG 10 0.501 12.215 -5.624 70 H ALA 11 H ALA 11 4.883 9.378 2.857 71 HA ALA 11 HA ALA 11 7.644 9.314 2.404 72 1HB ALA 11 1HB ALA 11 6.987 8.771 4.573 73 2HB ALA 11 2HB ALA 11 5.661 7.715 4.027 74 3HB ALA 11 3HB ALA 11 7.332 7.180 3.894 75 H LEU 12 H LEU 12 8.664 8.363 0.750 76 HA LEU 12 HA LEU 12 7.298 6.557 -1.100 77 1HB LEU 12 1HB LEU 12 9.904 8.029 -0.959 78 2HB LEU 12 2HB LEU 12 9.830 6.678 -2.003 79 HG LEU 12 HG LEU 12 9.327 9.072 -2.808 80 1HD1 LEU 12 1HD1 LEU 12 8.584 8.221 -4.822 81 2HD1 LEU 12 2HD1 LEU 12 9.064 6.689 -4.080 82 3HD1 LEU 12 3HD1 LEU 12 7.366 7.176 -4.085 83 1HD2 LEU 12 1HD2 LEU 12 6.438 8.320 -2.299 84 2HD2 LEU 12 2HD2 LEU 12 7.382 9.429 -1.294 85 3HD2 LEU 12 3HD2 LEU 12 7.076 9.817 -2.988 86 H HIS 13 H HIS 13 6.994 5.188 0.860 87 HA HIS 13 HA HIS 13 9.290 3.326 1.425 88 1HB HIS 13 1HB HIS 13 6.691 3.849 2.883 89 2HB HIS 13 2HB HIS 13 7.736 2.443 3.202 90 HD1 HIS 13 HD1 HIS 13 9.037 5.953 2.584 91 HD2 HIS 13 HD2 HIS 13 8.601 3.014 5.535 92 HE1 HIS 13 HE1 HIS 13 10.299 6.841 4.659 93 H ARG 14 H ARG 14 8.706 3.095 -1.036 94 HA ARG 14 HA ARG 14 6.448 1.719 -1.926 95 1HB ARG 14 1HB ARG 14 9.320 1.461 -2.784 96 2HB ARG 14 2HB ARG 14 8.004 0.728 -3.683 97 1HG ARG 14 1HG ARG 14 8.167 3.713 -3.094 98 2HG ARG 14 2HG ARG 14 8.813 2.970 -4.540 99 1HD ARG 14 1HD ARG 14 5.912 2.779 -3.658 100 2HD ARG 14 2HD ARG 14 6.489 4.008 -4.761 101 HE ARG 14 HE ARG 14 5.800 1.264 -5.301 102 1HH1 ARG 14 2HH2 ARG 14 8.054 3.704 -6.326 103 2HH1 ARG 14 1HH2 ARG 14 8.393 3.040 -7.889 104 1HH2 ARG 14 2HH1 ARG 14 6.060 0.333 -7.492 105 2HH2 ARG 14 1HH1 ARG 14 7.202 1.029 -8.533 106 H VAL 15 H VAL 15 5.547 0.170 -0.692 107 HA VAL 15 HA VAL 15 7.178 -2.056 0.347 108 HB VAL 15 HB VAL 15 5.444 -2.656 1.734 109 1HG1 VAL 15 1HG1 VAL 15 6.265 -1.310 3.246 110 2HG1 VAL 15 2HG1 VAL 15 7.164 -0.502 1.974 111 3HG1 VAL 15 3HG1 VAL 15 5.606 0.126 2.461 112 1HG2 VAL 15 1HG2 VAL 15 3.873 -0.792 0.120 113 2HG2 VAL 15 2HG2 VAL 15 3.303 -2.070 1.208 114 3HG2 VAL 15 3HG2 VAL 15 3.637 -0.452 1.796 115 H CYS 16 H CYS 16 5.689 -4.242 0.433 116 HA CYS 16 HA CYS 16 4.516 -4.619 -2.234 117 1HB CYS 16 1HB CYS 16 6.416 -5.772 -2.327 118 2HB CYS 16 2HB CYS 16 6.500 -6.266 -0.705 119 H GLY 17 H GLY 17 2.488 -5.366 -2.293 120 1HA GLY 17 1HA GLY 17 1.124 -5.938 0.251 121 2HA GLY 17 2HA GLY 17 0.401 -5.800 -1.335 122 H SER 18 H SER 18 -0.171 -7.891 0.376 123 HA SER 18 HA SER 18 0.936 -10.291 -0.138 124 1HB SER 18 1HB SER 18 -0.869 -11.105 0.876 125 2HB SER 18 2HB SER 18 -1.376 -9.412 1.019 126 HG SER 18 HG SER 18 -2.975 -9.779 -0.398 127 H ASP 19 H ASP 19 -0.916 -8.581 -2.434 128 HA ASP 19 HA ASP 19 -0.996 -10.703 -4.469 129 1HB ASP 19 1HB ASP 19 -1.892 -7.840 -4.182 130 2HB ASP 19 2HB ASP 19 -1.691 -8.483 -5.809 131 H GLY 20 H GLY 20 1.623 -8.972 -3.238 132 1HA GLY 20 1HA GLY 20 3.707 -8.615 -4.035 133 2HA GLY 20 2HA GLY 20 3.302 -9.196 -5.633 134 H ASN 21 H ASN 21 0.904 -7.002 -4.794 135 HA ASN 21 HA ASN 21 1.823 -5.169 -6.685 136 1HB ASN 21 1HB ASN 21 -0.700 -5.765 -5.538 137 2HB ASN 21 2HB ASN 21 -0.366 -4.110 -5.094 138 1HD2 ASN 21 1HD2 ASN 21 -1.881 -5.868 -7.452 139 2HD2 ASN 21 2HD2 ASN 21 -1.628 -4.765 -8.794 140 H THR 22 H THR 22 3.302 -3.607 -6.339 141 HA THR 22 HA THR 22 4.108 -3.087 -3.728 142 HB THR 22 HB THR 22 4.746 -1.514 -6.236 143 HG1 THR 22 HG1 THR 22 5.492 -3.466 -6.631 144 1HG2 THR 22 1HG2 THR 22 6.650 -1.836 -3.891 145 2HG2 THR 22 2HG2 THR 22 6.724 -0.676 -5.208 146 3HG2 THR 22 3HG2 THR 22 5.575 -0.475 -3.869 147 H TYR 23 H TYR 23 3.922 -1.033 -2.548 148 HA TYR 23 HA TYR 23 1.537 0.651 -3.231 149 1HB TYR 23 1HB TYR 23 2.080 -1.026 -0.856 150 2HB TYR 23 2HB TYR 23 1.688 0.653 -0.468 151 HD1 TYR 23 HD1 TYR 23 0.493 -2.564 -1.292 152 HD2 TYR 23 HD2 TYR 23 -0.409 1.634 -1.695 153 HE1 TYR 23 HE1 TYR 23 -1.859 -3.157 -1.492 154 HE2 TYR 23 HE2 TYR 23 -2.805 1.069 -2.010 155 HH TYR 23 HH TYR 23 -4.023 -2.267 -1.753 156 H SER 24 H SER 24 2.100 2.808 -3.162 157 HA SER 24 HA SER 24 4.527 4.099 -3.019 158 1HB SER 24 1HB SER 24 1.726 4.899 -2.373 159 2HB SER 24 2HB SER 24 3.001 5.934 -1.734 160 HG SER 24 HG SER 24 3.315 5.183 -4.378 161 H ASN 25 H ASN 25 2.672 3.028 -0.205 162 HA ASN 25 HA ASN 25 4.905 3.017 1.568 163 1HB ASN 25 1HB ASN 25 3.594 4.537 3.222 164 2HB ASN 25 2HB ASN 25 4.809 5.100 2.095 165 1HD2 ASN 25 1HD2 ASN 25 3.834 7.346 2.193 166 2HD2 ASN 25 2HD2 ASN 25 2.285 7.553 1.440 167 HA PRO 26 HA PRO 26 2.391 -0.070 3.455 168 1HB PRO 26 1HB PRO 26 3.392 -0.067 6.028 169 2HB PRO 26 2HB PRO 26 4.213 -0.797 4.611 170 1HG PRO 26 1HG PRO 26 4.905 1.702 6.038 171 2HG PRO 26 2HG PRO 26 5.911 0.644 5.014 172 1HD PRO 26 1HD PRO 26 4.709 3.110 4.326 173 2HD PRO 26 2HD PRO 26 5.597 1.983 3.275 174 H CYS 27 H CYS 27 2.603 3.147 4.796 175 HA CYS 27 HA CYS 27 0.399 2.934 6.611 176 1HB CYS 27 1HB CYS 27 2.292 4.851 6.098 177 2HB CYS 27 2HB CYS 27 0.929 5.515 5.227 178 H MET 28 H MET 28 0.622 3.521 3.085 179 HA MET 28 HA MET 28 -2.166 4.288 2.742 180 1HB MET 28 1HB MET 28 0.111 3.522 0.918 181 2HB MET 28 2HB MET 28 -1.542 3.391 0.344 182 1HG MET 28 1HG MET 28 -2.038 5.713 1.018 183 2HG MET 28 2HG MET 28 -0.390 5.924 1.555 184 1HE MET 28 1HE MET 28 -2.479 4.567 -1.159 185 2HE MET 28 2HE MET 28 -2.265 5.693 -2.509 186 3HE MET 28 3HE MET 28 -1.207 4.257 -2.361 187 H LEU 29 H LEU 29 -0.273 1.240 2.364 188 HA LEU 29 HA LEU 29 -2.269 -0.373 1.276 189 1HB LEU 29 1HB LEU 29 -0.150 -1.196 1.421 190 2HB LEU 29 2HB LEU 29 -0.032 -1.012 3.200 191 HG LEU 29 HG LEU 29 -1.904 -2.873 2.097 192 1HD1 LEU 29 1HD1 LEU 29 -0.025 -4.654 1.938 193 2HD1 LEU 29 2HD1 LEU 29 -0.218 -3.477 0.663 194 3HD1 LEU 29 3HD1 LEU 29 1.073 -3.270 1.857 195 1HD2 LEU 29 1HD2 LEU 29 -1.051 -4.357 3.983 196 2HD2 LEU 29 2HD2 LEU 29 -0.258 -2.908 4.614 197 3HD2 LEU 29 3HD2 LEU 29 -2.020 -2.995 4.437 198 H THR 30 H THR 30 -1.484 -0.379 4.743 199 HA THR 30 HA THR 30 -3.763 -1.709 5.653 200 HB THR 30 HB THR 30 -1.817 -1.018 7.077 201 HG1 THR 30 HG1 THR 30 -3.143 -0.727 8.959 202 1HG2 THR 30 1HG2 THR 30 -3.336 1.597 7.470 203 2HG2 THR 30 2HG2 THR 30 -1.768 1.104 8.161 204 3HG2 THR 30 3HG2 THR 30 -1.934 1.384 6.419 205 H CYS 31 H CYS 31 -3.447 1.852 5.107 206 HA CYS 31 HA CYS 31 -5.837 2.687 5.956 207 1HB CYS 31 1HB CYS 31 -4.683 4.519 5.152 208 2HB CYS 31 2HB CYS 31 -3.999 3.678 3.766 209 H ALA 32 H ALA 32 -5.086 1.916 2.616 210 HA ALA 32 HA ALA 32 -7.497 1.816 1.386 211 1HB ALA 32 1HB ALA 32 -5.449 -0.285 0.722 212 2HB ALA 32 2HB ALA 32 -6.607 0.584 -0.297 213 3HB ALA 32 3HB ALA 32 -5.189 1.440 0.366 214 H LYS 33 H LYS 33 -5.912 -0.655 3.093 215 HA LYS 33 HA LYS 33 -7.804 -2.850 2.856 216 1HB LYS 33 1HB LYS 33 -5.409 -2.659 4.154 217 2HB LYS 33 2HB LYS 33 -6.515 -2.529 5.520 218 1HG LYS 33 1HG LYS 33 -7.733 -4.517 4.710 219 2HG LYS 33 2HG LYS 33 -6.508 -4.716 3.449 220 1HD LYS 33 1HD LYS 33 -4.868 -5.416 4.846 221 2HD LYS 33 2HD LYS 33 -5.301 -4.378 6.114 222 1HE LYS 33 1HE LYS 33 -7.393 -6.377 5.381 223 2HE LYS 33 2HE LYS 33 -5.898 -7.125 5.887 224 1HZ LYS 33 1HZ LYS 33 -6.729 -4.992 7.630 225 2HZ LYS 33 2HZ LYS 33 -7.844 -6.206 7.576 226 3HZ LYS 33 3HZ LYS 33 -6.285 -6.535 8.021 227 H HIS 34 H HIS 34 -7.601 -0.637 5.655 228 HA HIS 34 HA HIS 34 -10.245 -1.384 6.622 229 1HB HIS 34 1HB HIS 34 -8.007 0.360 7.453 230 2HB HIS 34 2HB HIS 34 -9.544 1.175 7.657 231 HD1 HIS 34 HD1 HIS 34 -7.825 0.400 10.170 232 HD2 HIS 34 HD2 HIS 34 -11.042 -1.782 8.545 233 HE1 HIS 34 HE1 HIS 34 -8.758 -1.074 12.053 234 H GLU 35 H GLU 35 -9.161 0.743 4.141 235 HA GLU 35 HA GLU 35 -11.504 2.402 4.114 236 1HB GLU 35 1HB GLU 35 -9.073 2.795 3.165 237 2HB GLU 35 2HB GLU 35 -9.678 2.040 1.736 238 1HG GLU 35 1HG GLU 35 -11.345 4.209 2.783 239 2HG GLU 35 2HG GLU 35 -9.759 4.740 2.375 240 H GLY 36 H GLY 36 -10.471 0.166 1.589 241 1HA GLY 36 1HA GLY 36 -13.065 -1.205 1.383 242 2HA GLY 36 2HA GLY 36 -12.645 -0.144 0.044 243 H ASN 37 H ASN 37 -10.560 -2.253 2.149 244 HA ASN 37 HA ASN 37 -10.276 -4.135 -0.138 245 1HB ASN 37 1HB ASN 37 -8.432 -2.048 -0.018 246 2HB ASN 37 2HB ASN 37 -7.635 -3.259 0.892 247 1HD2 ASN 37 1HD2 ASN 37 -6.078 -3.047 -0.873 248 2HD2 ASN 37 2HD2 ASN 37 -6.366 -4.040 -2.311 249 HA PRO 38 HA PRO 38 -10.237 -5.918 4.174 250 1HB PRO 38 1HB PRO 38 -12.287 -7.738 3.868 251 2HB PRO 38 2HB PRO 38 -12.442 -6.085 4.508 252 1HG PRO 38 1HG PRO 38 -13.275 -7.115 1.840 253 2HG PRO 38 2HG PRO 38 -13.861 -5.708 2.752 254 1HD PRO 38 1HD PRO 38 -11.966 -5.766 0.613 255 2HD PRO 38 2HD PRO 38 -12.502 -4.352 1.550 256 H ASP 39 H ASP 39 -9.741 -7.029 0.982 257 HA ASP 39 HA ASP 39 -8.837 -9.784 1.574 258 1HB ASP 39 1HB ASP 39 -9.848 -8.398 -0.630 259 2HB ASP 39 2HB ASP 39 -8.140 -8.511 -0.990 260 H LEU 40 H LEU 40 -7.482 -6.563 1.439 261 HA LEU 40 HA LEU 40 -4.768 -7.419 0.547 262 1HB LEU 40 1HB LEU 40 -5.177 -5.179 -0.142 263 2HB LEU 40 2HB LEU 40 -6.228 -4.889 1.255 264 HG LEU 40 HG LEU 40 -4.346 -4.730 2.695 265 1HD1 LEU 40 1HD1 LEU 40 -2.866 -5.933 0.761 266 2HD1 LEU 40 2HD1 LEU 40 -2.405 -4.237 0.546 267 3HD1 LEU 40 3HD1 LEU 40 -2.258 -5.032 2.146 268 1HD2 LEU 40 1HD2 LEU 40 -3.818 -2.575 0.717 269 2HD2 LEU 40 2HD2 LEU 40 -5.402 -2.732 1.501 270 3HD2 LEU 40 3HD2 LEU 40 -3.954 -2.683 2.480 271 H VAL 41 H VAL 41 -2.997 -7.374 2.099 272 HA VAL 41 HA VAL 41 -3.635 -7.258 4.901 273 HB VAL 41 HB VAL 41 -2.751 -9.438 5.350 274 1HG1 VAL 41 1HG1 VAL 41 -4.907 -9.825 3.246 275 2HG1 VAL 41 2HG1 VAL 41 -4.490 -10.930 4.549 276 3HG1 VAL 41 3HG1 VAL 41 -5.205 -9.352 4.940 277 1HG2 VAL 41 1HG2 VAL 41 -2.814 -10.175 2.418 278 2HG2 VAL 41 2HG2 VAL 41 -1.314 -9.706 3.286 279 3HG2 VAL 41 3HG2 VAL 41 -2.233 -11.136 3.766 280 H GLN 42 H GLN 42 -1.730 -6.708 6.064 281 HA GLN 42 HA GLN 42 0.594 -5.677 4.577 282 1HB GLN 42 1HB GLN 42 -0.360 -4.545 6.622 283 2HB GLN 42 2HB GLN 42 0.107 -5.956 7.560 284 1HG GLN 42 1HG GLN 42 2.004 -4.701 7.905 285 2HG GLN 42 2HG GLN 42 2.525 -5.457 6.407 286 1HE2 GLN 42 1HE2 GLN 42 3.000 -4.039 4.565 287 2HE2 GLN 42 2HE2 GLN 42 2.607 -2.336 4.701 288 H VAL 43 H VAL 43 1.057 -7.668 3.518 289 HA VAL 43 HA VAL 43 1.875 -9.983 4.803 290 HB VAL 43 HB VAL 43 3.514 -10.120 2.718 291 1HG1 VAL 43 1HG1 VAL 43 1.268 -11.259 3.234 292 2HG1 VAL 43 2HG1 VAL 43 0.557 -9.973 2.248 293 3HG1 VAL 43 3HG1 VAL 43 1.716 -11.126 1.553 294 1HG2 VAL 43 1HG2 VAL 43 3.200 -7.598 2.177 295 2HG2 VAL 43 2HG2 VAL 43 2.889 -8.725 0.856 296 3HG2 VAL 43 3HG2 VAL 43 1.533 -7.995 1.764 297 H HIS 44 H HIS 44 3.723 -7.056 3.940 298 HA HIS 44 HA HIS 44 5.341 -6.787 6.139 299 1HB HIS 44 1HB HIS 44 7.573 -7.592 4.986 300 2HB HIS 44 2HB HIS 44 6.590 -8.665 5.944 301 HD1 HIS 44 HD1 HIS 44 6.199 -10.900 4.944 302 HD2 HIS 44 HD2 HIS 44 6.438 -7.845 2.083 303 HE1 HIS 44 HE1 HIS 44 5.969 -12.030 2.652 304 H GLU 45 H GLU 45 7.423 -5.547 5.392 305 HA GLU 45 HA GLU 45 6.642 -3.322 3.659 306 1HB GLU 45 1HB GLU 45 8.376 -3.823 6.006 307 2HB GLU 45 2HB GLU 45 9.262 -3.004 4.776 308 1HG GLU 45 1HG GLU 45 6.546 -1.844 5.303 309 2HG GLU 45 2HG GLU 45 7.615 -1.829 6.678 310 H GLY 46 H GLY 46 8.877 -2.468 2.637 311 1HA GLY 46 1HA GLY 46 10.578 -2.747 1.111 312 2HA GLY 46 2HA GLY 46 10.480 -4.483 1.328 313 HA PRO 47 HA PRO 47 7.726 -3.074 -2.310 314 1HB PRO 47 1HB PRO 47 9.301 -2.307 -4.423 315 2HB PRO 47 2HB PRO 47 8.559 -1.250 -3.173 316 1HG PRO 47 1HG PRO 47 11.446 -1.960 -3.428 317 2HG PRO 47 2HG PRO 47 10.645 -0.537 -2.709 318 1HD PRO 47 1HD PRO 47 11.608 -2.850 -1.368 319 2HD PRO 47 2HD PRO 47 10.662 -1.506 -0.661 320 H CYS 48 H CYS 48 7.078 -4.487 -3.880 321 HA CYS 48 HA CYS 48 8.682 -6.981 -4.122 322 1HB CYS 48 1HB CYS 48 5.823 -6.298 -4.471 323 2HB CYS 48 2HB CYS 48 6.430 -7.475 -5.609 324 H ASP 49 H ASP 49 6.616 -6.015 -6.786 325 HA ASP 49 HA ASP 49 8.450 -4.689 -8.320 326 1HB ASP 49 1HB ASP 49 9.771 -6.737 -8.280 327 2HB ASP 49 2HB ASP 49 8.346 -7.727 -8.571 328 H GLU 50 H GLU 50 7.354 -4.062 -10.214 329 HA GLU 50 HA GLU 50 4.485 -4.793 -10.496 330 1HB GLU 50 1HB GLU 50 6.153 -2.393 -11.039 331 2HB GLU 50 2HB GLU 50 5.058 -2.770 -12.347 332 1HG GLU 50 1HG GLU 50 3.235 -2.108 -11.220 333 2HG GLU 50 2HG GLU 50 3.670 -2.971 -9.767 334 H HIS 51 H HIS 51 4.024 -4.461 -13.067 335 HA HIS 51 HA HIS 51 5.180 -6.899 -14.286 336 1HB HIS 51 1HB HIS 51 2.561 -5.616 -14.293 337 2HB HIS 51 2HB HIS 51 3.116 -5.805 -15.944 338 HD1 HIS 51 HD1 HIS 51 2.641 -7.983 -12.813 339 HD2 HIS 51 HD2 HIS 51 3.176 -8.158 -16.978 340 HE1 HIS 51 HE1 HIS 51 2.139 -10.409 -13.507 341 H ASP 52 H ASP 52 7.237 -5.155 -14.144 342 HA ASP 52 HA ASP 52 7.917 -4.801 -16.807 343 1HB ASP 52 1HB ASP 52 6.333 -2.614 -16.090 344 2HB ASP 52 2HB ASP 52 7.918 -2.047 -15.593 345 H HIS 53 H HIS 53 10.183 -4.003 -16.987 346 HA HIS 53 HA HIS 53 11.626 -3.672 -14.429 347 1HB HIS 53 1HB HIS 53 13.285 -5.330 -14.914 348 2HB HIS 53 2HB HIS 53 11.709 -6.070 -14.781 349 HD1 HIS 53 HD1 HIS 53 10.571 -6.200 -17.595 350 HD2 HIS 53 HD2 HIS 53 14.705 -6.212 -16.843 351 HE1 HIS 53 HE1 HIS 53 11.695 -7.087 -19.716 352 H ASP 54 H ASP 54 11.567 -1.487 -15.209 353 HA ASP 54 HA ASP 54 13.180 -0.875 -17.622 354 1HB ASP 54 1HB ASP 54 11.097 0.541 -16.054 355 2HB ASP 54 2HB ASP 54 12.510 1.541 -16.356 356 H PHE 55 H PHE 55 14.960 0.650 -17.510 357 HA PHE 55 HA PHE 55 16.233 1.140 -14.966 358 1HB PHE 55 2HB PHE 55 16.686 -1.330 -15.594 359 2HB PHE 55 1HB PHE 55 17.730 -0.706 -16.867 360 HD1 PHE 55 HD1 PHE 55 19.469 1.201 -15.927 361 HD2 PHE 55 HD2 PHE 55 17.575 -1.859 -13.546 362 HE1 PHE 55 HE1 PHE 55 21.273 1.372 -14.273 363 HE2 PHE 55 HE2 PHE 55 19.395 -1.718 -11.905 364 HZ PHE 55 HZ PHE 55 21.269 -0.096 -12.245 Start of MODEL 7 1 1H PHE 1 1H PHE 1 -15.804 5.112 5.594 2 2H PHE 1 2H PHE 1 -15.475 6.638 5.029 3 3H PHE 1 3H PHE 1 -16.089 5.492 4.017 4 HA PHE 1 HA PHE 1 -13.331 5.422 5.159 5 1HB PHE 1 2HB PHE 1 -13.836 3.491 3.134 6 2HB PHE 1 1HB PHE 1 -13.207 3.364 4.763 7 HD1 PHE 1 HD1 PHE 1 -14.453 2.441 6.607 8 HD2 PHE 1 HD2 PHE 1 -16.312 3.120 2.767 9 HE1 PHE 1 HE1 PHE 1 -16.464 1.197 7.350 10 HE2 PHE 1 HE2 PHE 1 -18.324 1.884 3.529 11 HZ PHE 1 HZ PHE 1 -18.403 0.926 5.820 12 H GLN 2 H GLN 2 -13.031 7.454 4.558 13 HA GLN 2 HA GLN 2 -11.216 6.974 2.678 14 1HB GLN 2 1HB GLN 2 -13.077 7.911 1.153 15 2HB GLN 2 2HB GLN 2 -12.822 9.461 1.951 16 1HG GLN 2 1HG GLN 2 -10.421 8.032 0.786 17 2HG GLN 2 2HG GLN 2 -11.617 8.629 -0.351 18 1HE2 GLN 2 1HE2 GLN 2 -12.165 11.015 -0.310 19 2HE2 GLN 2 2HE2 GLN 2 -10.881 12.095 0.219 20 H GLY 3 H GLY 3 -9.779 9.093 2.892 21 1HA GLY 3 1HA GLY 3 -8.887 10.882 4.015 22 2HA GLY 3 2HA GLY 3 -10.408 11.025 4.906 23 H ASN 4 H ASN 4 -10.699 9.230 6.625 24 HA ASN 4 HA ASN 4 -8.653 9.751 8.514 25 1HB ASN 4 1HB ASN 4 -11.253 8.959 8.790 26 2HB ASN 4 2HB ASN 4 -10.441 7.458 9.216 27 1HD2 ASN 4 1HD2 ASN 4 -8.024 8.516 10.469 28 2HD2 ASN 4 2HD2 ASN 4 -8.564 9.400 11.890 29 HA PRO 5 HA PRO 5 -7.029 5.162 8.008 30 1HB PRO 5 1HB PRO 5 -7.381 4.194 5.458 31 2HB PRO 5 2HB PRO 5 -8.368 3.755 6.864 32 1HG PRO 5 1HG PRO 5 -8.890 5.768 4.662 33 2HG PRO 5 2HG PRO 5 -10.003 4.530 5.334 34 1HD PRO 5 1HD PRO 5 -10.160 7.052 6.160 35 2HD PRO 5 2HD PRO 5 -10.282 5.745 7.356 36 H CYS 6 H CYS 6 -6.949 7.969 5.826 37 HA CYS 6 HA CYS 6 -4.169 7.290 5.017 38 1HB CYS 6 1HB CYS 6 -6.566 8.242 3.495 39 2HB CYS 6 2HB CYS 6 -5.015 8.893 3.033 40 H GLU 7 H GLU 7 -4.519 8.706 7.462 41 HA GLU 7 HA GLU 7 -4.115 11.522 7.033 42 1HB GLU 7 1HB GLU 7 -3.059 11.542 9.227 43 2HB GLU 7 2HB GLU 7 -4.564 10.626 9.253 44 1HG GLU 7 1HG GLU 7 -3.280 8.497 9.204 45 2HG GLU 7 2HG GLU 7 -1.766 9.403 9.138 46 H CYS 8 H CYS 8 -2.084 8.777 6.603 47 HA CYS 8 HA CYS 8 0.412 9.728 7.120 48 1HB CYS 8 1HB CYS 8 -0.757 7.476 5.548 49 2HB CYS 8 2HB CYS 8 0.953 7.766 5.309 50 HA PRO 9 HA PRO 9 1.899 12.176 3.881 51 1HB PRO 9 1HB PRO 9 4.592 11.827 3.949 52 2HB PRO 9 2HB PRO 9 3.697 12.484 5.352 53 1HG PRO 9 1HG PRO 9 4.659 9.649 4.905 54 2HG PRO 9 2HG PRO 9 4.772 10.638 6.393 55 1HD PRO 9 1HD PRO 9 2.801 8.757 5.835 56 2HD PRO 9 2HD PRO 9 2.580 10.081 6.992 57 H ARG 10 H ARG 10 3.048 12.221 1.762 58 HA ARG 10 HA ARG 10 2.622 9.733 0.237 59 1HB ARG 10 1HB ARG 10 3.501 12.517 -0.667 60 2HB ARG 10 2HB ARG 10 3.129 11.149 -1.702 61 1HG ARG 10 1HG ARG 10 1.237 12.391 -1.862 62 2HG ARG 10 2HG ARG 10 0.750 11.164 -0.709 63 1HD ARG 10 1HD ARG 10 1.813 13.812 0.324 64 2HD ARG 10 2HD ARG 10 0.233 13.791 -0.463 65 HE ARG 10 HE ARG 10 0.220 11.732 1.467 66 1HH1 ARG 10 2HH2 ARG 10 0.201 15.260 1.282 67 2HH1 ARG 10 1HH2 ARG 10 -0.671 15.487 2.763 68 1HH2 ARG 10 2HH1 ARG 10 -0.836 12.019 3.523 69 2HH2 ARG 10 1HH1 ARG 10 -1.336 13.580 4.029 70 H ALA 11 H ALA 11 4.578 9.357 2.145 71 HA ALA 11 HA ALA 11 7.196 9.675 1.216 72 1HB ALA 11 1HB ALA 11 5.971 7.764 3.252 73 2HB ALA 11 2HB ALA 11 7.706 8.047 3.020 74 3HB ALA 11 3HB ALA 11 6.679 9.365 3.597 75 H LEU 12 H LEU 12 8.344 8.410 -0.251 76 HA LEU 12 HA LEU 12 7.091 6.200 -1.605 77 1HB LEU 12 1HB LEU 12 9.638 7.878 -1.720 78 2HB LEU 12 2HB LEU 12 9.519 6.436 -2.680 79 HG LEU 12 HG LEU 12 9.017 8.477 -3.873 80 1HD1 LEU 12 1HD1 LEU 12 7.114 7.570 -5.160 81 2HD1 LEU 12 2HD1 LEU 12 8.221 6.275 -4.690 82 3HD1 LEU 12 3HD1 LEU 12 6.692 6.496 -3.810 83 1HD2 LEU 12 1HD2 LEU 12 6.381 8.632 -2.403 84 2HD2 LEU 12 2HD2 LEU 12 7.759 9.742 -2.200 85 3HD2 LEU 12 3HD2 LEU 12 6.922 9.643 -3.753 86 H HIS 13 H HIS 13 7.288 5.365 1.006 87 HA HIS 13 HA HIS 13 9.818 3.798 1.324 88 1HB HIS 13 1HB HIS 13 7.509 4.171 3.260 89 2HB HIS 13 2HB HIS 13 9.028 3.335 3.582 90 HD1 HIS 13 HD1 HIS 13 8.398 5.631 5.497 91 HD2 HIS 13 HD2 HIS 13 10.423 6.146 1.838 92 HE1 HIS 13 HE1 HIS 13 9.670 7.847 5.652 93 H ARG 14 H ARG 14 8.973 2.794 -0.720 94 HA ARG 14 HA ARG 14 6.491 1.657 -1.005 95 1HB ARG 14 1HB ARG 14 8.979 0.616 -2.404 96 2HB ARG 14 2HB ARG 14 7.304 0.551 -2.967 97 1HG ARG 14 1HG ARG 14 7.339 3.098 -3.083 98 2HG ARG 14 2HG ARG 14 9.059 3.029 -2.694 99 1HD ARG 14 1HD ARG 14 8.763 3.248 -5.096 100 2HD ARG 14 2HD ARG 14 9.514 1.694 -4.696 101 HE ARG 14 HE ARG 14 6.706 1.352 -4.802 102 1HH1 ARG 14 2HH2 ARG 14 9.416 1.955 -7.084 103 2HH1 ARG 14 1HH2 ARG 14 8.738 0.858 -8.281 104 1HH2 ARG 14 2HH1 ARG 14 5.799 0.089 -6.539 105 2HH2 ARG 14 1HH1 ARG 14 6.764 -0.153 -7.978 106 H VAL 15 H VAL 15 5.510 -0.422 -0.979 107 HA VAL 15 HA VAL 15 7.017 -2.679 0.206 108 HB VAL 15 HB VAL 15 5.390 -3.039 1.935 109 1HG1 VAL 15 1HG1 VAL 15 6.049 -0.111 2.046 110 2HG1 VAL 15 2HG1 VAL 15 5.835 -1.228 3.412 111 3HG1 VAL 15 3HG1 VAL 15 7.241 -1.380 2.331 112 1HG2 VAL 15 1HG2 VAL 15 3.582 -1.525 2.453 113 2HG2 VAL 15 2HG2 VAL 15 3.906 -0.573 0.984 114 3HG2 VAL 15 3HG2 VAL 15 3.329 -2.259 0.881 115 H CYS 16 H CYS 16 5.851 -4.748 0.053 116 HA CYS 16 HA CYS 16 4.118 -4.866 -2.344 117 1HB CYS 16 1HB CYS 16 6.106 -6.258 -2.105 118 2HB CYS 16 2HB CYS 16 5.514 -6.944 -0.635 119 H GLY 17 H GLY 17 1.892 -5.320 -2.254 120 1HA GLY 17 1HA GLY 17 0.729 -6.320 0.290 121 2HA GLY 17 2HA GLY 17 -0.169 -5.716 -1.090 122 H SER 18 H SER 18 -0.570 -8.172 0.145 123 HA SER 18 HA SER 18 0.395 -10.439 -0.749 124 1HB SER 18 1HB SER 18 -1.706 -11.466 -0.175 125 2HB SER 18 2HB SER 18 -1.515 -10.056 0.831 126 HG SER 18 HG SER 18 -3.634 -10.226 -0.167 127 H ASP 19 H ASP 19 -1.664 -8.558 -2.850 128 HA ASP 19 HA ASP 19 -1.956 -10.406 -4.988 129 1HB ASP 19 1HB ASP 19 -1.814 -7.395 -4.779 130 2HB ASP 19 2HB ASP 19 -2.314 -8.148 -6.282 131 H GLY 20 H GLY 20 0.982 -9.043 -3.851 132 1HA GLY 20 1HA GLY 20 3.089 -8.816 -4.837 133 2HA GLY 20 2HA GLY 20 2.414 -9.112 -6.443 134 H ASN 21 H ASN 21 0.208 -7.131 -5.194 135 HA ASN 21 HA ASN 21 0.799 -4.929 -6.790 136 1HB ASN 21 1HB ASN 21 -1.442 -5.788 -6.262 137 2HB ASN 21 2HB ASN 21 -1.239 -5.272 -4.564 138 1HD2 ASN 21 1HD2 ASN 21 -3.296 -4.175 -5.028 139 2HD2 ASN 21 2HD2 ASN 21 -3.242 -2.660 -5.921 140 H THR 22 H THR 22 2.665 -3.815 -6.222 141 HA THR 22 HA THR 22 3.400 -3.303 -3.580 142 HB THR 22 HB THR 22 4.389 -2.174 -6.192 143 HG1 THR 22 HG1 THR 22 4.464 -4.490 -5.552 144 1HG2 THR 22 1HG2 THR 22 6.417 -1.518 -4.996 145 2HG2 THR 22 2HG2 THR 22 5.050 -0.679 -4.242 146 3HG2 THR 22 3HG2 THR 22 5.762 -2.097 -3.467 147 H TYR 23 H TYR 23 3.302 -1.337 -2.379 148 HA TYR 23 HA TYR 23 1.565 0.835 -3.421 149 1HB TYR 23 1HB TYR 23 1.680 -0.452 -0.655 150 2HB TYR 23 2HB TYR 23 0.906 1.078 -0.990 151 HD1 TYR 23 HD1 TYR 23 -1.133 1.176 -2.518 152 HD2 TYR 23 HD2 TYR 23 0.600 -2.570 -1.250 153 HE1 TYR 23 HE1 TYR 23 -3.220 0.025 -3.105 154 HE2 TYR 23 HE2 TYR 23 -1.502 -3.735 -1.838 155 HH TYR 23 HH TYR 23 -4.312 -2.016 -3.234 156 H SER 24 H SER 24 2.426 2.913 -2.994 157 HA SER 24 HA SER 24 5.145 3.168 -2.758 158 1HB SER 24 1HB SER 24 3.085 5.305 -2.122 159 2HB SER 24 2HB SER 24 4.733 5.551 -2.732 160 HG SER 24 HG SER 24 4.112 4.867 -4.694 161 H ASN 25 H ASN 25 2.961 2.733 -0.071 162 HA ASN 25 HA ASN 25 5.124 2.551 1.697 163 1HB ASN 25 1HB ASN 25 4.308 4.242 3.410 164 2HB ASN 25 2HB ASN 25 5.080 4.921 2.011 165 1HD2 ASN 25 1HD2 ASN 25 4.036 6.624 1.101 166 2HD2 ASN 25 2HD2 ASN 25 2.392 7.105 1.547 167 HA PRO 26 HA PRO 26 2.186 -0.233 3.319 168 1HB PRO 26 1HB PRO 26 2.782 -0.501 5.970 169 2HB PRO 26 2HB PRO 26 3.839 -1.097 4.660 170 1HG PRO 26 1HG PRO 26 4.090 1.449 6.252 171 2HG PRO 26 2HG PRO 26 5.372 0.280 5.786 172 1HD PRO 26 1HD PRO 26 4.894 2.605 4.456 173 2HD PRO 26 2HD PRO 26 5.513 1.166 3.636 174 H CYS 27 H CYS 27 2.184 3.018 4.484 175 HA CYS 27 HA CYS 27 -0.081 2.745 6.261 176 1HB CYS 27 1HB CYS 27 1.808 4.626 6.126 177 2HB CYS 27 2HB CYS 27 0.718 5.334 4.952 178 H MET 28 H MET 28 0.425 3.806 2.822 179 HA MET 28 HA MET 28 -2.233 4.445 2.189 180 1HB MET 28 1HB MET 28 -0.407 4.943 0.740 181 2HB MET 28 2HB MET 28 0.131 3.290 0.627 182 1HG MET 28 1HG MET 28 -1.578 2.615 -0.727 183 2HG MET 28 2HG MET 28 -2.644 3.935 -0.212 184 1HE MET 28 1HE MET 28 0.738 4.490 -3.319 185 2HE MET 28 2HE MET 28 1.062 4.187 -1.595 186 3HE MET 28 3HE MET 28 0.307 2.924 -2.600 187 H LEU 29 H LEU 29 -0.427 1.469 1.977 188 HA LEU 29 HA LEU 29 -2.446 -0.248 1.036 189 1HB LEU 29 1HB LEU 29 -0.356 -1.075 1.057 190 2HB LEU 29 2HB LEU 29 -0.029 -0.708 2.767 191 HG LEU 29 HG LEU 29 -1.462 -2.969 1.632 192 1HD1 LEU 29 1HD1 LEU 29 0.519 -4.287 2.320 193 2HD1 LEU 29 2HD1 LEU 29 0.905 -3.032 1.142 194 3HD1 LEU 29 3HD1 LEU 29 1.275 -2.770 2.857 195 1HD2 LEU 29 1HD2 LEU 29 -2.368 -2.764 3.891 196 2HD2 LEU 29 2HD2 LEU 29 -1.142 -4.018 3.967 197 3HD2 LEU 29 3HD2 LEU 29 -0.741 -2.397 4.542 198 H THR 30 H THR 30 -1.405 0.041 4.418 199 HA THR 30 HA THR 30 -3.662 -1.349 5.407 200 HB THR 30 HB THR 30 -1.401 -0.378 6.512 201 HG1 THR 30 HG1 THR 30 -2.048 -1.481 8.263 202 1HG2 THR 30 1HG2 THR 30 -1.923 1.033 8.375 203 2HG2 THR 30 2HG2 THR 30 -2.348 1.832 6.847 204 3HG2 THR 30 3HG2 THR 30 -3.633 1.134 7.865 205 H CYS 31 H CYS 31 -3.393 2.247 4.926 206 HA CYS 31 HA CYS 31 -5.767 3.015 5.748 207 1HB CYS 31 1HB CYS 31 -4.302 4.659 4.762 208 2HB CYS 31 2HB CYS 31 -4.165 3.774 3.293 209 H ALA 32 H ALA 32 -5.129 1.983 2.415 210 HA ALA 32 HA ALA 32 -7.654 1.656 1.278 211 1HB ALA 32 1HB ALA 32 -5.552 1.459 0.094 212 2HB ALA 32 2HB ALA 32 -5.224 -0.091 0.899 213 3HB ALA 32 3HB ALA 32 -6.627 0.046 -0.172 214 H LYS 33 H LYS 33 -5.841 -0.637 3.160 215 HA LYS 33 HA LYS 33 -7.512 -2.911 3.023 216 1HB LYS 33 1HB LYS 33 -5.157 -2.782 3.921 217 2HB LYS 33 2HB LYS 33 -5.836 -2.131 5.414 218 1HG LYS 33 1HG LYS 33 -7.222 -4.089 5.729 219 2HG LYS 33 2HG LYS 33 -6.649 -4.772 4.192 220 1HD LYS 33 1HD LYS 33 -4.483 -5.100 4.911 221 2HD LYS 33 2HD LYS 33 -4.646 -4.052 6.264 222 1HE LYS 33 1HE LYS 33 -6.423 -6.472 5.915 223 2HE LYS 33 2HE LYS 33 -4.819 -6.661 6.609 224 1HZ LYS 33 1HZ LYS 33 -5.479 -5.124 8.385 225 2HZ LYS 33 2HZ LYS 33 -6.964 -4.931 7.709 226 3HZ LYS 33 3HZ LYS 33 -6.530 -6.396 8.318 227 H HIS 34 H HIS 34 -7.364 -0.513 5.640 228 HA HIS 34 HA HIS 34 -9.822 -1.390 6.888 229 1HB HIS 34 1HB HIS 34 -7.944 0.990 7.128 230 2HB HIS 34 2HB HIS 34 -9.487 0.967 7.948 231 HD1 HIS 34 HD1 HIS 34 -9.723 -0.784 10.007 232 HD2 HIS 34 HD2 HIS 34 -6.077 -0.938 7.909 233 HE1 HIS 34 HE1 HIS 34 -8.166 -2.340 11.320 234 H GLU 35 H GLU 35 -9.050 0.831 4.293 235 HA GLU 35 HA GLU 35 -11.532 2.286 4.558 236 1HB GLU 35 1HB GLU 35 -9.296 3.038 3.550 237 2HB GLU 35 2HB GLU 35 -9.859 2.324 2.059 238 1HG GLU 35 1HG GLU 35 -11.624 4.326 3.395 239 2HG GLU 35 2HG GLU 35 -10.090 4.887 2.806 240 H GLY 36 H GLY 36 -10.485 -0.282 2.254 241 1HA GLY 36 1HA GLY 36 -13.237 -1.280 2.038 242 2HA GLY 36 2HA GLY 36 -12.649 -0.450 0.599 243 H ASN 37 H ASN 37 -10.254 -2.331 2.466 244 HA ASN 37 HA ASN 37 -10.462 -4.563 0.472 245 1HB ASN 37 1HB ASN 37 -8.666 -2.568 -0.017 246 2HB ASN 37 2HB ASN 37 -7.751 -3.397 1.131 247 1HD2 ASN 37 1HD2 ASN 37 -6.926 -3.138 -1.478 248 2HD2 ASN 37 2HD2 ASN 37 -6.834 -4.768 -2.127 249 HA PRO 38 HA PRO 38 -9.768 -5.745 4.967 250 1HB PRO 38 1HB PRO 38 -11.628 -7.770 5.189 251 2HB PRO 38 2HB PRO 38 -11.994 -6.039 5.473 252 1HG PRO 38 1HG PRO 38 -12.424 -7.642 2.931 253 2HG PRO 38 2HG PRO 38 -13.589 -6.563 3.767 254 1HD PRO 38 1HD PRO 38 -12.137 -5.692 1.643 255 2HD PRO 38 2HD PRO 38 -12.435 -4.614 3.042 256 H ASP 39 H ASP 39 -9.901 -7.423 1.956 257 HA ASP 39 HA ASP 39 -8.518 -9.858 2.629 258 1HB ASP 39 1HB ASP 39 -9.864 -8.509 0.355 259 2HB ASP 39 2HB ASP 39 -8.396 -9.312 -0.138 260 H LEU 40 H LEU 40 -7.387 -6.587 2.098 261 HA LEU 40 HA LEU 40 -4.789 -7.338 0.934 262 1HB LEU 40 1HB LEU 40 -5.577 -5.203 0.250 263 2HB LEU 40 2HB LEU 40 -6.207 -4.833 1.863 264 HG LEU 40 HG LEU 40 -4.177 -4.440 2.748 265 1HD1 LEU 40 1HD1 LEU 40 -2.951 -5.910 0.764 266 2HD1 LEU 40 2HD1 LEU 40 -2.493 -4.271 0.343 267 3HD1 LEU 40 3HD1 LEU 40 -2.154 -4.918 1.992 268 1HD2 LEU 40 1HD2 LEU 40 -4.411 -2.937 0.088 269 2HD2 LEU 40 2HD2 LEU 40 -5.259 -2.531 1.578 270 3HD2 LEU 40 3HD2 LEU 40 -3.501 -2.360 1.480 271 H VAL 41 H VAL 41 -2.918 -7.295 2.198 272 HA VAL 41 HA VAL 41 -3.105 -6.951 5.072 273 HB VAL 41 HB VAL 41 -1.971 -9.122 5.412 274 1HG1 VAL 41 1HG1 VAL 41 -4.450 -8.875 5.720 275 2HG1 VAL 41 2HG1 VAL 41 -4.659 -9.584 4.093 276 3HG1 VAL 41 3HG1 VAL 41 -3.891 -10.529 5.375 277 1HG2 VAL 41 1HG2 VAL 41 -2.804 -9.784 2.563 278 2HG2 VAL 41 2HG2 VAL 41 -1.130 -9.513 3.124 279 3HG2 VAL 41 3HG2 VAL 41 -2.054 -10.889 3.724 280 H GLN 42 H GLN 42 -0.996 -6.688 5.987 281 HA GLN 42 HA GLN 42 1.153 -5.892 4.177 282 1HB GLN 42 1HB GLN 42 0.580 -4.882 6.512 283 2HB GLN 42 2HB GLN 42 1.297 -6.331 7.194 284 1HG GLN 42 1HG GLN 42 3.044 -4.726 7.141 285 2HG GLN 42 2HG GLN 42 3.394 -5.787 5.775 286 1HE2 GLN 42 1HE2 GLN 42 3.924 -4.629 3.867 287 2HE2 GLN 42 2HE2 GLN 42 3.312 -3.020 3.540 288 H VAL 43 H VAL 43 1.226 -7.944 2.978 289 HA VAL 43 HA VAL 43 1.783 -10.438 4.069 290 HB VAL 43 HB VAL 43 3.259 -10.746 1.907 291 1HG1 VAL 43 1HG1 VAL 43 1.334 -11.413 0.774 292 2HG1 VAL 43 2HG1 VAL 43 1.001 -11.672 2.476 293 3HG1 VAL 43 3HG1 VAL 43 0.315 -10.236 1.683 294 1HG2 VAL 43 1HG2 VAL 43 3.370 -8.351 1.228 295 2HG2 VAL 43 2HG2 VAL 43 2.482 -9.313 0.046 296 3HG2 VAL 43 3HG2 VAL 43 1.603 -8.271 1.183 297 H HIS 44 H HIS 44 3.973 -7.796 3.167 298 HA HIS 44 HA HIS 44 5.537 -8.075 5.429 299 1HB HIS 44 1HB HIS 44 7.501 -8.941 4.782 300 2HB HIS 44 2HB HIS 44 6.483 -9.953 3.845 301 HD1 HIS 44 HD1 HIS 44 6.160 -7.955 1.258 302 HD2 HIS 44 HD2 HIS 44 9.661 -9.023 3.335 303 HE1 HIS 44 HE1 HIS 44 8.071 -7.847 -0.421 304 H GLU 45 H GLU 45 7.601 -6.379 4.766 305 HA GLU 45 HA GLU 45 6.360 -3.880 3.868 306 1HB GLU 45 1HB GLU 45 8.074 -4.233 5.769 307 2HB GLU 45 2HB GLU 45 9.285 -4.478 4.514 308 1HG GLU 45 1HG GLU 45 8.801 -2.166 3.669 309 2HG GLU 45 2HG GLU 45 7.553 -1.988 4.908 310 H GLY 46 H GLY 46 9.083 -3.325 2.483 311 1HA GLY 46 1HA GLY 46 10.288 -3.555 0.602 312 2HA GLY 46 2HA GLY 46 10.080 -5.266 0.883 313 HA PRO 47 HA PRO 47 7.194 -3.605 -2.599 314 1HB PRO 47 1HB PRO 47 8.485 -2.419 -4.640 315 2HB PRO 47 2HB PRO 47 8.053 -1.555 -3.127 316 1HG PRO 47 1HG PRO 47 10.729 -2.792 -3.834 317 2HG PRO 47 2HG PRO 47 10.413 -1.127 -3.253 318 1HD PRO 47 1HD PRO 47 11.111 -3.161 -1.564 319 2HD PRO 47 2HD PRO 47 9.976 -1.880 -1.067 320 H CYS 48 H CYS 48 6.484 -5.285 -3.771 321 HA CYS 48 HA CYS 48 8.279 -7.357 -4.786 322 1HB CYS 48 1HB CYS 48 5.301 -6.834 -4.992 323 2HB CYS 48 2HB CYS 48 6.077 -8.124 -5.882 324 H ASP 49 H ASP 49 6.659 -4.517 -6.176 325 HA ASP 49 HA ASP 49 7.079 -5.065 -8.874 326 1HB ASP 49 1HB ASP 49 5.463 -3.447 -8.220 327 2HB ASP 49 2HB ASP 49 6.652 -2.518 -7.309 328 H GLU 50 H GLU 50 8.833 -2.342 -7.200 329 HA GLU 50 HA GLU 50 11.370 -3.545 -7.512 330 1HB GLU 50 1HB GLU 50 10.417 -2.064 -9.809 331 2HB GLU 50 2HB GLU 50 11.645 -1.077 -9.050 332 1HG GLU 50 1HG GLU 50 12.014 -4.008 -9.841 333 2HG GLU 50 2HG GLU 50 12.479 -2.632 -10.833 334 H HIS 51 H HIS 51 13.061 -1.903 -6.930 335 HA HIS 51 HA HIS 51 12.087 0.094 -4.945 336 1HB HIS 51 1HB HIS 51 13.833 -0.472 -3.472 337 2HB HIS 51 2HB HIS 51 12.928 -1.927 -3.854 338 HD1 HIS 51 HD1 HIS 51 14.726 -2.792 -6.565 339 HD2 HIS 51 HD2 HIS 51 16.023 -1.565 -2.714 340 HE1 HIS 51 HE1 HIS 51 17.051 -3.722 -6.212 341 H ASP 52 H ASP 52 12.121 1.651 -6.672 342 HA ASP 52 HA ASP 52 14.442 2.514 -7.952 343 1HB ASP 52 1HB ASP 52 13.065 4.590 -8.300 344 2HB ASP 52 2HB ASP 52 12.294 3.097 -8.819 345 H HIS 53 H HIS 53 15.326 4.799 -7.539 346 HA HIS 53 HA HIS 53 15.738 5.388 -4.672 347 1HB HIS 53 1HB HIS 53 17.327 3.549 -5.911 348 2HB HIS 53 2HB HIS 53 18.206 4.994 -6.348 349 HD1 HIS 53 HD1 HIS 53 18.000 2.504 -3.744 350 HD2 HIS 53 HD2 HIS 53 18.610 6.670 -3.857 351 HE1 HIS 53 HE1 HIS 53 19.164 3.140 -1.543 352 H ASP 54 H ASP 54 14.306 6.925 -6.452 353 HA ASP 54 HA ASP 54 15.765 8.707 -8.105 354 1HB ASP 54 1HB ASP 54 13.314 8.169 -8.215 355 2HB ASP 54 2HB ASP 54 13.063 9.147 -6.769 356 H PHE 55 H PHE 55 14.701 9.018 -4.747 357 HA PHE 55 HA PHE 55 16.360 11.429 -4.323 358 1HB PHE 55 2HB PHE 55 14.059 10.319 -2.663 359 2HB PHE 55 1HB PHE 55 15.114 11.636 -2.175 360 HD1 PHE 55 HD1 PHE 55 15.112 13.810 -3.460 361 HD2 PHE 55 HD2 PHE 55 12.219 10.710 -4.222 362 HE1 PHE 55 HE1 PHE 55 13.653 15.454 -4.621 363 HE2 PHE 55 HE2 PHE 55 10.769 12.349 -5.387 364 HZ PHE 55 HZ PHE 55 11.476 14.724 -5.581 Start of MODEL 8 1 1H PHE 1 1H PHE 1 -15.696 6.019 3.359 2 2H PHE 1 2H PHE 1 -15.939 5.016 4.647 3 3H PHE 1 3H PHE 1 -15.352 6.552 4.883 4 HA PHE 1 HA PHE 1 -13.435 5.176 5.034 5 1HB PHE 1 2HB PHE 1 -13.659 3.772 2.533 6 2HB PHE 1 1HB PHE 1 -13.209 3.300 4.150 7 HD1 PHE 1 HD1 PHE 1 -14.928 2.601 5.848 8 HD2 PHE 1 HD2 PHE 1 -15.901 3.277 1.696 9 HE1 PHE 1 HE1 PHE 1 -17.110 1.479 6.179 10 HE2 PHE 1 HE2 PHE 1 -18.080 2.138 2.030 11 HZ PHE 1 HZ PHE 1 -18.696 1.253 4.275 12 H GLN 2 H GLN 2 -12.122 6.861 4.754 13 HA GLN 2 HA GLN 2 -10.547 6.937 2.601 14 1HB GLN 2 1HB GLN 2 -12.708 8.965 2.262 15 2HB GLN 2 2HB GLN 2 -11.058 9.598 2.157 16 1HG GLN 2 1HG GLN 2 -10.505 7.889 0.450 17 2HG GLN 2 2HG GLN 2 -12.214 7.436 0.385 18 1HE2 GLN 2 1HE2 GLN 2 -10.812 8.359 -1.863 19 2HE2 GLN 2 2HE2 GLN 2 -11.457 9.946 -2.296 20 H GLY 3 H GLY 3 -11.721 9.783 4.273 21 1HA GLY 3 1HA GLY 3 -9.217 10.443 5.518 22 2HA GLY 3 2HA GLY 3 -10.747 11.316 5.649 23 H ASN 4 H ASN 4 -9.741 8.066 6.536 24 HA ASN 4 HA ASN 4 -9.492 8.706 9.299 25 1HB ASN 4 1HB ASN 4 -12.004 7.779 8.785 26 2HB ASN 4 2HB ASN 4 -11.188 6.247 9.114 27 1HD2 ASN 4 1HD2 ASN 4 -12.868 6.301 10.950 28 2HD2 ASN 4 2HD2 ASN 4 -12.315 7.125 12.403 29 HA PRO 5 HA PRO 5 -7.234 4.551 8.030 30 1HB PRO 5 1HB PRO 5 -7.496 4.064 5.286 31 2HB PRO 5 2HB PRO 5 -8.219 3.120 6.611 32 1HG PRO 5 1HG PRO 5 -9.352 5.201 4.816 33 2HG PRO 5 2HG PRO 5 -10.148 3.752 5.509 34 1HD PRO 5 1HD PRO 5 -10.602 6.238 6.503 35 2HD PRO 5 2HD PRO 5 -10.528 4.806 7.558 36 H CYS 6 H CYS 6 -7.576 7.403 5.849 37 HA CYS 6 HA CYS 6 -4.620 7.318 5.428 38 1HB CYS 6 1HB CYS 6 -6.946 8.015 3.693 39 2HB CYS 6 2HB CYS 6 -5.487 8.956 3.504 40 H GLU 7 H GLU 7 -3.873 8.543 7.159 41 HA GLU 7 HA GLU 7 -4.158 11.471 6.625 42 1HB GLU 7 1HB GLU 7 -4.372 10.008 9.166 43 2HB GLU 7 2HB GLU 7 -3.095 11.217 9.227 44 1HG GLU 7 1HG GLU 7 -4.632 12.974 8.501 45 2HG GLU 7 2HG GLU 7 -5.939 11.794 8.316 46 H CYS 8 H CYS 8 -2.158 8.954 6.027 47 HA CYS 8 HA CYS 8 0.282 9.777 7.274 48 1HB CYS 8 1HB CYS 8 -0.642 7.644 5.374 49 2HB CYS 8 2HB CYS 8 1.077 7.897 5.495 50 HA PRO 9 HA PRO 9 2.226 12.276 4.255 51 1HB PRO 9 1HB PRO 9 4.879 11.790 4.448 52 2HB PRO 9 2HB PRO 9 3.954 12.365 5.865 53 1HG PRO 9 1HG PRO 9 4.746 9.520 5.192 54 2HG PRO 9 2HG PRO 9 4.917 10.374 6.755 55 1HD PRO 9 1HD PRO 9 2.824 8.703 6.073 56 2HD PRO 9 2HD PRO 9 2.684 10.005 7.267 57 H ARG 10 H ARG 10 3.562 12.352 2.257 58 HA ARG 10 HA ARG 10 3.117 9.971 0.566 59 1HB ARG 10 1HB ARG 10 4.265 12.689 -0.212 60 2HB ARG 10 2HB ARG 10 3.655 11.418 -1.277 61 1HG ARG 10 1HG ARG 10 1.370 11.744 -0.059 62 2HG ARG 10 2HG ARG 10 2.084 13.215 0.621 63 1HD ARG 10 1HD ARG 10 0.845 13.883 -1.317 64 2HD ARG 10 2HD ARG 10 2.555 14.012 -1.720 65 HE ARG 10 HE ARG 10 2.388 12.262 -3.204 66 1HH1 ARG 10 2HH2 ARG 10 -0.710 12.580 -1.520 67 2HH1 ARG 10 1HH2 ARG 10 -1.550 11.446 -2.516 68 1HH2 ARG 10 2HH1 ARG 10 1.303 10.717 -4.514 69 2HH2 ARG 10 1HH1 ARG 10 -0.366 10.370 -4.265 70 H ALA 11 H ALA 11 4.940 9.404 2.563 71 HA ALA 11 HA ALA 11 7.597 9.588 1.699 72 1HB ALA 11 1HB ALA 11 6.957 9.273 4.072 73 2HB ALA 11 2HB ALA 11 6.262 7.682 3.667 74 3HB ALA 11 3HB ALA 11 8.014 7.965 3.504 75 H LEU 12 H LEU 12 8.547 8.439 0.059 76 HA LEU 12 HA LEU 12 7.148 6.332 -1.321 77 1HB LEU 12 1HB LEU 12 9.740 7.917 -1.551 78 2HB LEU 12 2HB LEU 12 9.496 6.541 -2.570 79 HG LEU 12 HG LEU 12 9.000 8.672 -3.592 80 1HD1 LEU 12 1HD1 LEU 12 6.596 6.782 -3.550 81 2HD1 LEU 12 2HD1 LEU 12 7.076 7.862 -4.876 82 3HD1 LEU 12 3HD1 LEU 12 8.099 6.480 -4.449 83 1HD2 LEU 12 1HD2 LEU 12 6.917 9.845 -3.303 84 2HD2 LEU 12 2HD2 LEU 12 6.440 8.756 -1.990 85 3HD2 LEU 12 3HD2 LEU 12 7.839 9.846 -1.799 86 H HIS 13 H HIS 13 7.571 5.369 1.231 87 HA HIS 13 HA HIS 13 9.899 3.508 1.129 88 1HB HIS 13 1HB HIS 13 7.606 3.696 3.123 89 2HB HIS 13 2HB HIS 13 8.998 2.614 3.232 90 HD1 HIS 13 HD1 HIS 13 8.246 4.954 5.385 91 HD2 HIS 13 HD2 HIS 13 11.208 4.999 2.391 92 HE1 HIS 13 HE1 HIS 13 9.999 6.688 6.095 93 H ARG 14 H ARG 14 9.042 2.897 -1.068 94 HA ARG 14 HA ARG 14 6.561 1.802 -1.614 95 1HB ARG 14 1HB ARG 14 9.301 1.149 -2.755 96 2HB ARG 14 2HB ARG 14 7.827 0.468 -3.433 97 1HG ARG 14 1HG ARG 14 7.996 3.470 -3.066 98 2HG ARG 14 2HG ARG 14 8.841 2.710 -4.411 99 1HD ARG 14 1HD ARG 14 5.894 2.179 -3.875 100 2HD ARG 14 2HD ARG 14 6.448 3.518 -4.869 101 HE ARG 14 HE ARG 14 6.695 0.633 -5.421 102 1HH1 ARG 14 2HH2 ARG 14 7.366 4.005 -6.468 103 2HH1 ARG 14 1HH2 ARG 14 7.876 3.564 -8.061 104 1HH2 ARG 14 2HH1 ARG 14 7.459 0.134 -7.912 105 2HH2 ARG 14 1HH1 ARG 14 7.959 1.486 -8.752 106 H VAL 15 H VAL 15 5.429 -0.076 -1.209 107 HA VAL 15 HA VAL 15 6.914 -2.371 -0.039 108 HB VAL 15 HB VAL 15 5.407 -2.708 1.705 109 1HG1 VAL 15 1HG1 VAL 15 5.816 -0.879 3.105 110 2HG1 VAL 15 2HG1 VAL 15 7.119 -0.769 1.895 111 3HG1 VAL 15 3HG1 VAL 15 5.677 0.267 1.767 112 1HG2 VAL 15 1HG2 VAL 15 3.678 -0.351 0.792 113 2HG2 VAL 15 2HG2 VAL 15 3.220 -2.061 0.620 114 3HG2 VAL 15 3HG2 VAL 15 3.442 -1.406 2.212 115 H CYS 16 H CYS 16 5.716 -4.403 -0.096 116 HA CYS 16 HA CYS 16 3.732 -4.539 -2.289 117 1HB CYS 16 1HB CYS 16 5.784 -5.779 -2.375 118 2HB CYS 16 2HB CYS 16 5.500 -6.548 -0.862 119 H GLY 17 H GLY 17 1.623 -5.066 -1.964 120 1HA GLY 17 1HA GLY 17 0.801 -6.271 0.638 121 2HA GLY 17 2HA GLY 17 -0.289 -5.605 -0.582 122 H SER 18 H SER 18 -0.449 -8.179 0.431 123 HA SER 18 HA SER 18 0.744 -10.236 -0.370 124 1HB SER 18 1HB SER 18 -1.244 -11.563 0.050 125 2HB SER 18 2HB SER 18 -1.268 -10.110 1.031 126 HG SER 18 HG SER 18 -2.823 -10.513 -1.299 127 H ASP 19 H ASP 19 -1.351 -8.802 -2.728 128 HA ASP 19 HA ASP 19 -1.319 -10.946 -4.632 129 1HB ASP 19 1HB ASP 19 -1.830 -7.981 -4.771 130 2HB ASP 19 2HB ASP 19 -2.206 -9.040 -6.121 131 H GLY 20 H GLY 20 1.341 -9.115 -3.663 132 1HA GLY 20 1HA GLY 20 3.402 -8.715 -4.880 133 2HA GLY 20 2HA GLY 20 2.578 -8.998 -6.396 134 H ASN 21 H ASN 21 0.420 -7.245 -4.779 135 HA ASN 21 HA ASN 21 0.565 -5.045 -6.475 136 1HB ASN 21 1HB ASN 21 -1.407 -6.184 -5.600 137 2HB ASN 21 2HB ASN 21 -1.144 -5.469 -3.990 138 1HD2 ASN 21 1HD2 ASN 21 -3.512 -5.306 -5.556 139 2HD2 ASN 21 2HD2 ASN 21 -3.680 -3.668 -6.159 140 H THR 22 H THR 22 2.493 -3.873 -6.164 141 HA THR 22 HA THR 22 3.371 -3.084 -3.641 142 HB THR 22 HB THR 22 4.218 -2.195 -6.371 143 HG1 THR 22 HG1 THR 22 4.379 -4.432 -5.577 144 1HG2 THR 22 1HG2 THR 22 5.698 -1.795 -3.722 145 2HG2 THR 22 2HG2 THR 22 6.278 -1.368 -5.327 146 3HG2 THR 22 3HG2 THR 22 4.906 -0.494 -4.624 147 H TYR 23 H TYR 23 3.290 -1.028 -2.598 148 HA TYR 23 HA TYR 23 1.452 1.060 -3.603 149 1HB TYR 23 1HB TYR 23 1.758 -0.092 -0.789 150 2HB TYR 23 2HB TYR 23 0.932 1.395 -1.156 151 HD1 TYR 23 HD1 TYR 23 0.796 -2.296 -1.516 152 HD2 TYR 23 HD2 TYR 23 -1.332 1.417 -2.093 153 HE1 TYR 23 HE1 TYR 23 -1.291 -3.558 -1.918 154 HE2 TYR 23 HE2 TYR 23 -3.416 0.171 -2.482 155 HH TYR 23 HH TYR 23 -4.333 -1.952 -2.860 156 H SER 24 H SER 24 2.129 3.180 -2.837 157 HA SER 24 HA SER 24 4.833 3.765 -2.797 158 1HB SER 24 1HB SER 24 3.040 5.366 -3.359 159 2HB SER 24 2HB SER 24 2.588 5.438 -1.645 160 HG SER 24 HG SER 24 4.834 6.117 -1.282 161 H ASN 25 H ASN 25 2.817 2.918 0.031 162 HA ASN 25 HA ASN 25 5.063 2.568 1.701 163 1HB ASN 25 1HB ASN 25 4.284 4.182 3.519 164 2HB ASN 25 2HB ASN 25 5.137 4.872 2.177 165 1HD2 ASN 25 1HD2 ASN 25 4.301 6.700 1.510 166 2HD2 ASN 25 2HD2 ASN 25 2.687 7.307 1.928 167 HA PRO 26 HA PRO 26 2.098 -0.175 3.281 168 1HB PRO 26 1HB PRO 26 2.729 -0.584 5.909 169 2HB PRO 26 2HB PRO 26 3.754 -1.149 4.550 170 1HG PRO 26 1HG PRO 26 4.147 1.258 6.294 171 2HG PRO 26 2HG PRO 26 5.373 0.120 5.653 172 1HD PRO 26 1HD PRO 26 4.770 2.588 4.623 173 2HD PRO 26 2HD PRO 26 5.490 1.291 3.658 174 H CYS 27 H CYS 27 2.251 2.967 4.704 175 HA CYS 27 HA CYS 27 -0.154 2.766 6.263 176 1HB CYS 27 1HB CYS 27 1.646 4.632 6.293 177 2HB CYS 27 2HB CYS 27 0.798 5.321 4.933 178 H MET 28 H MET 28 0.494 3.879 2.879 179 HA MET 28 HA MET 28 -2.219 4.218 2.148 180 1HB MET 28 1HB MET 28 0.188 3.425 0.476 181 2HB MET 28 2HB MET 28 -1.430 3.601 -0.194 182 1HG MET 28 1HG MET 28 -1.547 5.922 0.720 183 2HG MET 28 2HG MET 28 0.096 5.758 1.320 184 1HE MET 28 1HE MET 28 -1.458 4.548 -2.182 185 2HE MET 28 2HE MET 28 -2.267 6.051 -1.688 186 3HE MET 28 3HE MET 28 -1.189 6.038 -3.104 187 H LEU 29 H LEU 29 -0.329 1.168 2.119 188 HA LEU 29 HA LEU 29 -2.375 -0.555 1.114 189 1HB LEU 29 1HB LEU 29 -0.259 -1.357 1.239 190 2HB LEU 29 2HB LEU 29 -0.025 -0.965 2.962 191 HG LEU 29 HG LEU 29 -1.512 -3.178 1.807 192 1HD1 LEU 29 1HD1 LEU 29 1.221 -3.140 3.062 193 2HD1 LEU 29 2HD1 LEU 29 0.356 -4.610 2.558 194 3HD1 LEU 29 3HD1 LEU 29 0.835 -3.415 1.354 195 1HD2 LEU 29 1HD2 LEU 29 -0.840 -2.602 4.729 196 2HD2 LEU 29 2HD2 LEU 29 -2.460 -2.909 4.037 197 3HD2 LEU 29 3HD2 LEU 29 -1.298 -4.215 4.170 198 H THR 30 H THR 30 -1.424 -0.147 4.520 199 HA THR 30 HA THR 30 -3.710 -1.465 5.475 200 HB THR 30 HB THR 30 -1.465 -0.506 6.595 201 HG1 THR 30 HG1 THR 30 -2.245 -1.439 8.443 202 1HG2 THR 30 1HG2 THR 30 -2.359 1.760 6.790 203 2HG2 THR 30 2HG2 THR 30 -3.671 1.150 7.823 204 3HG2 THR 30 3HG2 THR 30 -1.971 1.035 8.365 205 H CYS 31 H CYS 31 -3.381 2.064 4.844 206 HA CYS 31 HA CYS 31 -5.775 2.925 5.690 207 1HB CYS 31 1HB CYS 31 -4.291 4.563 4.830 208 2HB CYS 31 2HB CYS 31 -4.081 3.713 3.312 209 H ALA 32 H ALA 32 -5.078 1.940 2.335 210 HA ALA 32 HA ALA 32 -7.585 1.613 1.157 211 1HB ALA 32 1HB ALA 32 -5.178 -0.186 0.885 212 2HB ALA 32 2HB ALA 32 -6.554 -0.074 -0.217 213 3HB ALA 32 3HB ALA 32 -5.464 1.334 0.010 214 H LYS 33 H LYS 33 -5.849 -0.711 3.127 215 HA LYS 33 HA LYS 33 -7.645 -2.892 2.965 216 1HB LYS 33 1HB LYS 33 -5.283 -2.881 3.906 217 2HB LYS 33 2HB LYS 33 -5.974 -2.246 5.398 218 1HG LYS 33 1HG LYS 33 -7.519 -4.160 5.528 219 2HG LYS 33 2HG LYS 33 -6.816 -4.817 4.039 220 1HD LYS 33 1HD LYS 33 -4.768 -5.275 4.935 221 2HD LYS 33 2HD LYS 33 -4.988 -4.239 6.276 222 1HE LYS 33 1HE LYS 33 -6.732 -6.655 5.711 223 2HE LYS 33 2HE LYS 33 -5.278 -6.770 6.703 224 1HZ LYS 33 1HZ LYS 33 -6.325 -5.195 8.252 225 2HZ LYS 33 2HZ LYS 33 -7.661 -5.116 7.286 226 3HZ LYS 33 3HZ LYS 33 -7.281 -6.523 8.038 227 H HIS 34 H HIS 34 -7.404 -0.535 5.643 228 HA HIS 34 HA HIS 34 -9.961 -1.315 6.761 229 1HB HIS 34 1HB HIS 34 -7.731 0.462 7.465 230 2HB HIS 34 2HB HIS 34 -9.272 1.261 7.716 231 HD1 HIS 34 HD1 HIS 34 -11.111 -0.283 9.208 232 HD2 HIS 34 HD2 HIS 34 -7.001 -1.193 9.386 233 HE1 HIS 34 HE1 HIS 34 -10.763 -1.725 11.304 234 H GLU 35 H GLU 35 -9.095 0.786 4.095 235 HA GLU 35 HA GLU 35 -11.461 2.385 4.386 236 1HB GLU 35 1HB GLU 35 -9.139 2.848 3.195 237 2HB GLU 35 2HB GLU 35 -9.970 2.209 1.799 238 1HG GLU 35 1HG GLU 35 -11.399 4.356 3.221 239 2HG GLU 35 2HG GLU 35 -9.814 4.809 2.666 240 H GLY 36 H GLY 36 -10.481 -0.118 1.966 241 1HA GLY 36 1HA GLY 36 -13.163 -1.291 1.963 242 2HA GLY 36 2HA GLY 36 -12.768 -0.377 0.501 243 H ASN 37 H ASN 37 -10.278 -2.264 2.309 244 HA ASN 37 HA ASN 37 -10.455 -4.426 0.238 245 1HB ASN 37 1HB ASN 37 -8.553 -2.543 -0.150 246 2HB ASN 37 2HB ASN 37 -7.738 -3.403 1.056 247 1HD2 ASN 37 1HD2 ASN 37 -6.798 -3.215 -1.528 248 2HD2 ASN 37 2HD2 ASN 37 -6.761 -4.860 -2.156 249 HA PRO 38 HA PRO 38 -10.116 -5.745 4.710 250 1HB PRO 38 1HB PRO 38 -12.088 -7.697 4.701 251 2HB PRO 38 2HB PRO 38 -12.382 -5.968 5.055 252 1HG PRO 38 1HG PRO 38 -12.765 -7.428 2.427 253 2HG PRO 38 2HG PRO 38 -13.881 -6.276 3.228 254 1HD PRO 38 1HD PRO 38 -12.213 -5.508 1.217 255 2HD PRO 38 2HD PRO 38 -12.570 -4.419 2.593 256 H ASP 39 H ASP 39 -10.114 -7.324 1.649 257 HA ASP 39 HA ASP 39 -8.905 -9.840 2.288 258 1HB ASP 39 1HB ASP 39 -9.717 -8.162 -0.081 259 2HB ASP 39 2HB ASP 39 -8.475 -9.354 -0.353 260 H LEU 40 H LEU 40 -7.556 -6.601 1.905 261 HA LEU 40 HA LEU 40 -4.923 -7.475 0.906 262 1HB LEU 40 1HB LEU 40 -5.579 -5.291 0.225 263 2HB LEU 40 2HB LEU 40 -6.291 -4.923 1.801 264 HG LEU 40 HG LEU 40 -4.276 -4.607 2.808 265 1HD1 LEU 40 1HD1 LEU 40 -2.503 -4.449 0.472 266 2HD1 LEU 40 2HD1 LEU 40 -2.252 -5.115 2.133 267 3HD1 LEU 40 3HD1 LEU 40 -3.014 -6.084 0.869 268 1HD2 LEU 40 1HD2 LEU 40 -3.517 -2.528 1.674 269 2HD2 LEU 40 2HD2 LEU 40 -4.317 -3.040 0.176 270 3HD2 LEU 40 3HD2 LEU 40 -5.272 -2.663 1.612 271 H VAL 41 H VAL 41 -3.027 -7.423 2.218 272 HA VAL 41 HA VAL 41 -3.353 -7.198 5.104 273 HB VAL 41 HB VAL 41 -2.278 -9.379 5.443 274 1HG1 VAL 41 1HG1 VAL 41 -4.171 -10.791 5.193 275 2HG1 VAL 41 2HG1 VAL 41 -4.760 -9.155 5.561 276 3HG1 VAL 41 3HG1 VAL 41 -4.835 -9.795 3.894 277 1HG2 VAL 41 1HG2 VAL 41 -2.204 -11.095 3.706 278 2HG2 VAL 41 2HG2 VAL 41 -2.841 -9.954 2.513 279 3HG2 VAL 41 3HG2 VAL 41 -1.221 -9.712 3.236 280 H GLN 42 H GLN 42 -1.322 -6.932 6.171 281 HA GLN 42 HA GLN 42 0.929 -6.038 4.547 282 1HB GLN 42 1HB GLN 42 0.230 -5.095 6.869 283 2HB GLN 42 2HB GLN 42 0.919 -6.557 7.551 284 1HG GLN 42 1HG GLN 42 2.767 -5.125 7.608 285 2HG GLN 42 2HG GLN 42 3.057 -5.943 6.080 286 1HE2 GLN 42 1HE2 GLN 42 3.718 -4.439 4.449 287 2HE2 GLN 42 2HE2 GLN 42 3.059 -2.813 4.398 288 H VAL 43 H VAL 43 1.266 -7.978 3.307 289 HA VAL 43 HA VAL 43 2.101 -10.417 4.367 290 HB VAL 43 HB VAL 43 3.580 -10.401 2.175 291 1HG1 VAL 43 1HG1 VAL 43 0.562 -10.394 1.960 292 2HG1 VAL 43 2HG1 VAL 43 1.748 -11.309 0.976 293 3HG1 VAL 43 3HG1 VAL 43 1.490 -11.739 2.648 294 1HG2 VAL 43 1HG2 VAL 43 3.278 -7.976 1.659 295 2HG2 VAL 43 2HG2 VAL 43 2.599 -9.003 0.395 296 3HG2 VAL 43 3HG2 VAL 43 1.524 -8.210 1.560 297 H HIS 44 H HIS 44 3.977 -7.459 3.473 298 HA HIS 44 HA HIS 44 5.717 -7.635 5.698 299 1HB HIS 44 1HB HIS 44 6.728 -9.380 4.114 300 2HB HIS 44 2HB HIS 44 6.982 -8.070 2.956 301 HD1 HIS 44 HD1 HIS 44 7.760 -8.009 6.773 302 HD2 HIS 44 HD2 HIS 44 9.605 -7.748 2.993 303 HE1 HIS 44 HE1 HIS 44 10.173 -7.258 7.174 304 H GLU 45 H GLU 45 7.688 -5.951 4.877 305 HA GLU 45 HA GLU 45 6.492 -3.569 3.615 306 1HB GLU 45 1HB GLU 45 7.851 -3.560 5.913 307 2HB GLU 45 2HB GLU 45 9.258 -3.688 4.850 308 1HG GLU 45 1HG GLU 45 8.388 -1.631 3.630 309 2HG GLU 45 2HG GLU 45 7.075 -1.546 4.814 310 H GLY 46 H GLY 46 8.669 -2.611 2.230 311 1HA GLY 46 1HA GLY 46 10.174 -2.903 0.542 312 2HA GLY 46 2HA GLY 46 10.234 -4.635 0.893 313 HA PRO 47 HA PRO 47 7.177 -3.574 -2.628 314 1HB PRO 47 1HB PRO 47 8.445 -2.750 -4.840 315 2HB PRO 47 2HB PRO 47 8.210 -1.656 -3.451 316 1HG PRO 47 1HG PRO 47 10.707 -3.251 -4.118 317 2HG PRO 47 2HG PRO 47 10.579 -1.503 -3.730 318 1HD PRO 47 1HD PRO 47 11.171 -3.434 -1.839 319 2HD PRO 47 2HD PRO 47 10.296 -1.926 -1.455 320 H CYS 48 H CYS 48 6.427 -5.073 -4.103 321 HA CYS 48 HA CYS 48 8.173 -7.421 -4.715 322 1HB CYS 48 1HB CYS 48 5.235 -6.874 -5.191 323 2HB CYS 48 2HB CYS 48 6.094 -8.270 -5.827 324 H ASP 49 H ASP 49 6.516 -4.675 -6.302 325 HA ASP 49 HA ASP 49 7.356 -5.177 -8.914 326 1HB ASP 49 1HB ASP 49 5.606 -3.616 -8.525 327 2HB ASP 49 2HB ASP 49 6.552 -2.766 -7.292 328 H GLU 50 H GLU 50 9.321 -4.545 -9.978 329 HA GLU 50 HA GLU 50 11.161 -2.775 -8.694 330 1HB GLU 50 1HB GLU 50 11.625 -5.393 -7.991 331 2HB GLU 50 2HB GLU 50 12.475 -5.346 -9.541 332 1HG GLU 50 1HG GLU 50 13.651 -3.230 -8.690 333 2HG GLU 50 2HG GLU 50 12.890 -3.534 -7.122 334 H HIS 51 H HIS 51 12.047 -1.611 -10.394 335 HA HIS 51 HA HIS 51 12.310 -2.760 -13.038 336 1HB HIS 51 1HB HIS 51 9.838 -1.993 -12.792 337 2HB HIS 51 2HB HIS 51 10.452 -0.349 -12.846 338 HD1 HIS 51 HD1 HIS 51 12.148 0.004 -15.231 339 HD2 HIS 51 HD2 HIS 51 9.312 -3.109 -15.029 340 HE1 HIS 51 HE1 HIS 51 11.751 -0.794 -17.631 341 H ASP 52 H ASP 52 11.894 0.590 -11.656 342 HA ASP 52 HA ASP 52 14.544 0.997 -11.013 343 1HB ASP 52 1HB ASP 52 14.454 1.268 -13.727 344 2HB ASP 52 2HB ASP 52 13.822 2.846 -13.286 345 H HIS 53 H HIS 53 14.688 3.506 -10.572 346 HA HIS 53 HA HIS 53 12.032 4.460 -9.558 347 1HB HIS 53 1HB HIS 53 13.575 3.840 -7.747 348 2HB HIS 53 2HB HIS 53 14.741 5.027 -8.330 349 HD1 HIS 53 HD1 HIS 53 10.993 5.105 -7.241 350 HD2 HIS 53 HD2 HIS 53 14.557 7.332 -7.120 351 HE1 HIS 53 HE1 HIS 53 10.493 7.224 -5.882 352 H ASP 54 H ASP 54 11.918 5.123 -11.908 353 HA ASP 54 HA ASP 54 13.297 7.500 -12.764 354 1HB ASP 54 1HB ASP 54 10.571 6.331 -13.480 355 2HB ASP 54 2HB ASP 54 11.307 7.709 -14.298 356 H PHE 55 H PHE 55 12.279 9.743 -12.894 357 HA PHE 55 HA PHE 55 9.996 10.338 -11.291 358 1HB PHE 55 2HB PHE 55 12.264 10.241 -9.797 359 2HB PHE 55 1HB PHE 55 12.490 11.833 -10.494 360 HD1 PHE 55 HD1 PHE 55 10.411 13.483 -10.271 361 HD2 PHE 55 HD2 PHE 55 10.952 9.928 -7.895 362 HE1 PHE 55 HE1 PHE 55 8.872 14.399 -8.549 363 HE2 PHE 55 HE2 PHE 55 9.431 10.848 -6.165 364 HZ PHE 55 HZ PHE 55 8.384 13.086 -6.489 Start of MODEL 9 1 1H PHE 1 1H PHE 1 -15.508 4.875 5.225 2 2H PHE 1 2H PHE 1 -14.958 6.410 4.907 3 3H PHE 1 3H PHE 1 -15.695 5.531 3.724 4 HA PHE 1 HA PHE 1 -13.052 4.907 4.886 5 1HB PHE 1 2HB PHE 1 -13.757 3.345 2.570 6 2HB PHE 1 1HB PHE 1 -13.179 2.916 4.162 7 HD1 PHE 1 HD1 PHE 1 -14.591 2.091 5.943 8 HD2 PHE 1 HD2 PHE 1 -16.239 3.337 2.150 9 HE1 PHE 1 HE1 PHE 1 -16.803 1.183 6.599 10 HE2 PHE 1 HE2 PHE 1 -18.449 2.423 2.816 11 HZ PHE 1 HZ PHE 1 -18.736 1.356 5.044 12 H GLN 2 H GLN 2 -11.796 6.522 4.123 13 HA GLN 2 HA GLN 2 -10.978 6.573 1.602 14 1HB GLN 2 1HB GLN 2 -13.292 8.351 1.683 15 2HB GLN 2 2HB GLN 2 -11.854 9.315 1.477 16 1HG GLN 2 1HG GLN 2 -12.073 8.952 -0.679 17 2HG GLN 2 2HG GLN 2 -11.301 7.407 -0.386 18 1HE2 GLN 2 1HE2 GLN 2 -12.565 5.489 -0.749 19 2HE2 GLN 2 2HE2 GLN 2 -14.227 5.594 -1.339 20 H GLY 3 H GLY 3 -11.533 9.533 3.527 21 1HA GLY 3 1HA GLY 3 -8.699 10.030 3.664 22 2HA GLY 3 2HA GLY 3 -9.986 11.043 4.322 23 H ASN 4 H ASN 4 -11.033 8.750 6.045 24 HA ASN 4 HA ASN 4 -9.317 9.202 8.271 25 1HB ASN 4 1HB ASN 4 -11.881 8.343 8.158 26 2HB ASN 4 2HB ASN 4 -11.078 6.808 8.513 27 1HD2 ASN 4 1HD2 ASN 4 -8.873 7.754 10.125 28 2HD2 ASN 4 2HD2 ASN 4 -9.606 8.410 11.591 29 HA PRO 5 HA PRO 5 -7.177 5.000 7.420 30 1HB PRO 5 1HB PRO 5 -7.444 4.029 4.857 31 2HB PRO 5 2HB PRO 5 -8.310 3.418 6.293 32 1HG PRO 5 1HG PRO 5 -9.199 5.192 4.073 33 2HG PRO 5 2HG PRO 5 -10.128 3.950 4.959 34 1HD PRO 5 1HD PRO 5 -10.372 6.641 5.473 35 2HD PRO 5 2HD PRO 5 -10.598 5.395 6.727 36 H CYS 6 H CYS 6 -7.585 7.067 4.386 37 HA CYS 6 HA CYS 6 -4.632 7.176 4.270 38 1HB CYS 6 1HB CYS 6 -6.825 7.872 2.349 39 2HB CYS 6 2HB CYS 6 -5.232 8.590 2.178 40 H GLU 7 H GLU 7 -4.569 8.304 6.360 41 HA GLU 7 HA GLU 7 -4.062 11.101 5.571 42 1HB GLU 7 1HB GLU 7 -6.004 10.812 7.360 43 2HB GLU 7 2HB GLU 7 -4.673 10.553 8.482 44 1HG GLU 7 1HG GLU 7 -5.167 12.971 6.685 45 2HG GLU 7 2HG GLU 7 -5.357 12.912 8.434 46 H CYS 8 H CYS 8 -1.885 10.964 5.227 47 HA CYS 8 HA CYS 8 -0.016 10.066 7.107 48 1HB CYS 8 1HB CYS 8 -1.212 7.954 5.540 49 2HB CYS 8 2HB CYS 8 0.440 8.154 4.975 50 HA PRO 9 HA PRO 9 2.356 12.434 4.271 51 1HB PRO 9 1HB PRO 9 4.937 11.613 4.501 52 2HB PRO 9 2HB PRO 9 4.044 12.309 5.889 53 1HG PRO 9 1HG PRO 9 4.515 9.379 5.255 54 2HG PRO 9 2HG PRO 9 4.721 10.222 6.821 55 1HD PRO 9 1HD PRO 9 2.469 8.806 6.100 56 2HD PRO 9 2HD PRO 9 2.420 10.183 7.234 57 H ARG 10 H ARG 10 3.454 12.514 2.208 58 HA ARG 10 HA ARG 10 3.043 10.198 0.443 59 1HB ARG 10 1HB ARG 10 4.243 12.971 -0.017 60 2HB ARG 10 2HB ARG 10 3.980 11.767 -1.284 61 1HG ARG 10 1HG ARG 10 1.577 11.862 -1.017 62 2HG ARG 10 2HG ARG 10 1.715 12.898 0.411 63 1HD ARG 10 1HD ARG 10 1.108 14.234 -1.540 64 2HD ARG 10 2HD ARG 10 2.702 14.695 -0.915 65 HE ARG 10 HE ARG 10 2.851 12.708 -3.008 66 1HH1 ARG 10 2HH2 ARG 10 2.495 16.182 -2.487 67 2HH1 ARG 10 1HH2 ARG 10 3.232 16.653 -3.980 68 1HH2 ARG 10 2HH1 ARG 10 3.844 13.302 -5.009 69 2HH2 ARG 10 1HH1 ARG 10 4.001 14.960 -5.450 70 H ALA 11 H ALA 11 4.752 9.480 2.491 71 HA ALA 11 HA ALA 11 7.465 9.616 1.825 72 1HB ALA 11 1HB ALA 11 5.901 7.732 3.637 73 2HB ALA 11 2HB ALA 11 7.672 7.862 3.574 74 3HB ALA 11 3HB ALA 11 6.711 9.242 4.126 75 H LEU 12 H LEU 12 8.516 8.485 0.232 76 HA LEU 12 HA LEU 12 7.264 6.291 -1.185 77 1HB LEU 12 1HB LEU 12 9.769 8.006 -1.309 78 2HB LEU 12 2HB LEU 12 9.689 6.564 -2.271 79 HG LEU 12 HG LEU 12 9.097 8.649 -3.403 80 1HD1 LEU 12 1HD1 LEU 12 7.289 7.643 -4.764 81 2HD1 LEU 12 2HD1 LEU 12 8.478 6.413 -4.310 82 3HD1 LEU 12 3HD1 LEU 12 6.922 6.500 -3.457 83 1HD2 LEU 12 1HD2 LEU 12 7.716 9.787 -1.779 84 2HD2 LEU 12 2HD2 LEU 12 6.885 9.613 -3.326 85 3HD2 LEU 12 3HD2 LEU 12 6.435 8.562 -1.973 86 H HIS 13 H HIS 13 7.492 5.433 1.412 87 HA HIS 13 HA HIS 13 9.962 3.796 1.717 88 1HB HIS 13 1HB HIS 13 7.542 4.126 3.537 89 2HB HIS 13 2HB HIS 13 8.993 3.191 3.902 90 HD1 HIS 13 HD1 HIS 13 10.919 5.729 2.688 91 HD2 HIS 13 HD2 HIS 13 8.019 5.641 5.744 92 HE1 HIS 13 HE1 HIS 13 11.426 7.694 4.246 93 H ARG 14 H ARG 14 9.104 2.907 -0.465 94 HA ARG 14 HA ARG 14 6.738 1.659 -0.876 95 1HB ARG 14 1HB ARG 14 9.485 1.111 -2.032 96 2HB ARG 14 2HB ARG 14 8.083 0.172 -2.563 97 1HG ARG 14 1HG ARG 14 6.891 2.138 -3.278 98 2HG ARG 14 2HG ARG 14 8.130 3.211 -2.606 99 1HD ARG 14 1HD ARG 14 8.330 2.979 -5.041 100 2HD ARG 14 2HD ARG 14 9.781 2.430 -4.187 101 HE ARG 14 HE ARG 14 8.275 0.128 -4.552 102 1HH1 ARG 14 2HH2 ARG 14 9.635 2.678 -6.620 103 2HH1 ARG 14 1HH2 ARG 14 10.031 1.637 -7.963 104 1HH2 ARG 14 2HH1 ARG 14 8.898 -1.380 -6.565 105 2HH2 ARG 14 1HH1 ARG 14 9.503 -0.495 -7.905 106 H VAL 15 H VAL 15 5.706 -0.245 -0.751 107 HA VAL 15 HA VAL 15 7.033 -2.631 0.355 108 HB VAL 15 HB VAL 15 5.372 -2.949 2.034 109 1HG1 VAL 15 1HG1 VAL 15 6.261 -0.095 2.272 110 2HG1 VAL 15 2HG1 VAL 15 5.898 -1.223 3.583 111 3HG1 VAL 15 3HG1 VAL 15 7.329 -1.491 2.552 112 1HG2 VAL 15 1HG2 VAL 15 3.372 -1.897 0.933 113 2HG2 VAL 15 2HG2 VAL 15 3.621 -1.361 2.573 114 3HG2 VAL 15 3HG2 VAL 15 4.084 -0.297 1.221 115 H CYS 16 H CYS 16 5.217 -4.547 0.337 116 HA CYS 16 HA CYS 16 3.309 -4.015 -1.891 117 1HB CYS 16 1HB CYS 16 5.156 -5.285 -2.639 118 2HB CYS 16 2HB CYS 16 5.029 -6.433 -1.301 119 H GLY 17 H GLY 17 1.334 -4.903 -1.819 120 1HA GLY 17 1HA GLY 17 0.493 -6.132 0.757 121 2HA GLY 17 2HA GLY 17 -0.588 -5.432 -0.423 122 H SER 18 H SER 18 -0.707 -7.988 0.675 123 HA SER 18 HA SER 18 -0.069 -10.124 -0.850 124 1HB SER 18 1HB SER 18 -1.962 -11.232 0.163 125 2HB SER 18 2HB SER 18 -1.390 -10.012 1.265 126 HG SER 18 HG SER 18 -3.832 -10.119 0.215 127 H ASP 19 H ASP 19 -2.075 -7.599 -1.992 128 HA ASP 19 HA ASP 19 -3.336 -8.795 -4.170 129 1HB ASP 19 1HB ASP 19 -2.071 -6.034 -4.078 130 2HB ASP 19 2HB ASP 19 -3.543 -6.472 -4.933 131 H GLY 20 H GLY 20 0.139 -8.352 -3.626 132 1HA GLY 20 1HA GLY 20 1.916 -8.736 -4.999 133 2HA GLY 20 2HA GLY 20 0.864 -8.789 -6.424 134 H ASN 21 H ASN 21 -0.303 -6.185 -4.766 135 HA ASN 21 HA ASN 21 0.795 -4.421 -6.638 136 1HB ASN 21 1HB ASN 21 -1.654 -4.635 -5.833 137 2HB ASN 21 2HB ASN 21 -1.147 -3.660 -4.440 138 1HD2 ASN 21 1HD2 ASN 21 -3.158 -2.708 -6.032 139 2HD2 ASN 21 2HD2 ASN 21 -2.544 -1.449 -7.095 140 H THR 22 H THR 22 2.847 -3.388 -6.182 141 HA THR 22 HA THR 22 3.616 -2.925 -3.545 142 HB THR 22 HB THR 22 4.548 -1.498 -6.032 143 HG1 THR 22 HG1 THR 22 4.812 -3.574 -6.304 144 1HG2 THR 22 1HG2 THR 22 5.326 -0.378 -3.864 145 2HG2 THR 22 2HG2 THR 22 6.093 -1.918 -3.442 146 3HG2 THR 22 3HG2 THR 22 6.619 -1.051 -4.874 147 H TYR 23 H TYR 23 3.525 -1.015 -2.266 148 HA TYR 23 HA TYR 23 1.672 1.153 -3.104 149 1HB TYR 23 1HB TYR 23 1.980 -0.261 -0.416 150 2HB TYR 23 2HB TYR 23 1.238 1.309 -0.594 151 HD1 TYR 23 HD1 TYR 23 -0.990 1.598 -1.496 152 HD2 TYR 23 HD2 TYR 23 0.816 -2.314 -1.337 153 HE1 TYR 23 HE1 TYR 23 -3.200 0.577 -1.871 154 HE2 TYR 23 HE2 TYR 23 -1.411 -3.356 -1.720 155 HH TYR 23 HH TYR 23 -4.347 -1.389 -2.299 156 H SER 24 H SER 24 2.476 3.252 -2.561 157 HA SER 24 HA SER 24 5.199 3.603 -2.540 158 1HB SER 24 1HB SER 24 3.246 5.612 -1.405 159 2HB SER 24 2HB SER 24 4.725 5.916 -2.325 160 HG SER 24 HG SER 24 2.767 6.120 -3.569 161 H ASN 25 H ASN 25 3.130 2.980 0.233 162 HA ASN 25 HA ASN 25 5.316 2.619 1.982 163 1HB ASN 25 1HB ASN 25 4.515 4.295 3.729 164 2HB ASN 25 2HB ASN 25 5.287 5.001 2.337 165 1HD2 ASN 25 1HD2 ASN 25 4.209 6.709 1.452 166 2HD2 ASN 25 2HD2 ASN 25 2.519 7.109 1.806 167 HA PRO 26 HA PRO 26 2.260 -0.117 3.481 168 1HB PRO 26 1HB PRO 26 2.791 -0.513 6.128 169 2HB PRO 26 2HB PRO 26 3.874 -1.046 4.813 170 1HG PRO 26 1HG PRO 26 4.128 1.434 6.490 171 2HG PRO 26 2HG PRO 26 5.395 0.243 6.031 172 1HD PRO 26 1HD PRO 26 5.033 2.599 4.733 173 2HD PRO 26 2HD PRO 26 5.598 1.145 3.893 174 H CYS 27 H CYS 27 2.257 3.109 4.701 175 HA CYS 27 HA CYS 27 -0.178 2.946 6.223 176 1HB CYS 27 1HB CYS 27 1.696 4.800 6.137 177 2HB CYS 27 2HB CYS 27 0.719 5.466 4.837 178 H MET 28 H MET 28 0.617 3.721 2.798 179 HA MET 28 HA MET 28 -2.103 4.180 1.993 180 1HB MET 28 1HB MET 28 0.330 3.295 0.407 181 2HB MET 28 2HB MET 28 -1.263 3.586 -0.315 182 1HG MET 28 1HG MET 28 -1.287 5.882 0.500 183 2HG MET 28 2HG MET 28 0.248 5.637 1.328 184 1HE MET 28 1HE MET 28 -1.563 5.914 -2.148 185 2HE MET 28 2HE MET 28 -0.204 5.836 -3.293 186 3HE MET 28 3HE MET 28 -0.686 4.383 -2.398 187 H LEU 29 H LEU 29 -0.207 1.138 2.136 188 HA LEU 29 HA LEU 29 -2.205 -0.626 1.129 189 1HB LEU 29 1HB LEU 29 -0.200 -1.491 1.288 190 2HB LEU 29 2HB LEU 29 0.233 -0.854 2.852 191 HG LEU 29 HG LEU 29 -1.712 -3.090 2.658 192 1HD1 LEU 29 1HD1 LEU 29 1.328 -3.216 2.511 193 2HD1 LEU 29 2HD1 LEU 29 0.290 -4.640 2.694 194 3HD1 LEU 29 3HD1 LEU 29 0.215 -3.675 1.218 195 1HD2 LEU 29 1HD2 LEU 29 0.151 -2.140 4.817 196 2HD2 LEU 29 2HD2 LEU 29 -1.568 -2.611 4.917 197 3HD2 LEU 29 3HD2 LEU 29 -0.335 -3.837 4.743 198 H THR 30 H THR 30 -1.312 -0.057 4.502 199 HA THR 30 HA THR 30 -3.617 -1.362 5.479 200 HB THR 30 HB THR 30 -1.482 -0.452 6.695 201 HG1 THR 30 HG1 THR 30 -2.502 -0.979 8.601 202 1HG2 THR 30 1HG2 THR 30 -2.156 1.881 6.501 203 2HG2 THR 30 2HG2 THR 30 -3.552 1.563 7.557 204 3HG2 THR 30 3HG2 THR 30 -1.886 1.364 8.179 205 H CYS 31 H CYS 31 -3.299 2.148 4.594 206 HA CYS 31 HA CYS 31 -5.726 2.938 5.371 207 1HB CYS 31 1HB CYS 31 -4.480 4.678 4.390 208 2HB CYS 31 2HB CYS 31 -3.976 3.680 3.042 209 H ALA 32 H ALA 32 -4.959 1.766 2.078 210 HA ALA 32 HA ALA 32 -7.408 1.323 0.922 211 1HB ALA 32 1HB ALA 32 -6.332 -0.407 -0.375 212 2HB ALA 32 2HB ALA 32 -5.231 0.992 -0.142 213 3HB ALA 32 3HB ALA 32 -4.998 -0.507 0.784 214 H LYS 33 H LYS 33 -5.711 -0.787 3.065 215 HA LYS 33 HA LYS 33 -7.330 -3.118 2.981 216 1HB LYS 33 1HB LYS 33 -5.012 -2.919 3.947 217 2HB LYS 33 2HB LYS 33 -5.732 -2.168 5.372 218 1HG LYS 33 1HG LYS 33 -7.099 -4.111 5.801 219 2HG LYS 33 2HG LYS 33 -6.531 -4.885 4.307 220 1HD LYS 33 1HD LYS 33 -4.345 -5.159 5.065 221 2HD LYS 33 2HD LYS 33 -4.535 -4.102 6.391 222 1HE LYS 33 1HE LYS 33 -6.259 -6.563 6.018 223 2HE LYS 33 2HE LYS 33 -4.700 -6.656 6.828 224 1HZ LYS 33 1HZ LYS 33 -5.566 -5.070 8.483 225 2HZ LYS 33 2HZ LYS 33 -7.016 -5.028 7.704 226 3HZ LYS 33 3HZ LYS 33 -6.510 -6.423 8.410 227 H HIS 34 H HIS 34 -7.292 -0.599 5.463 228 HA HIS 34 HA HIS 34 -9.751 -1.429 6.729 229 1HB HIS 34 1HB HIS 34 -8.036 1.091 6.774 230 2HB HIS 34 2HB HIS 34 -9.466 0.881 7.745 231 HD1 HIS 34 HD1 HIS 34 -5.857 -0.213 7.438 232 HD2 HIS 34 HD2 HIS 34 -9.265 -1.213 9.695 233 HE1 HIS 34 HE1 HIS 34 -5.050 -1.706 9.367 234 H GLU 35 H GLU 35 -8.930 0.724 4.096 235 HA GLU 35 HA GLU 35 -11.376 2.146 4.095 236 1HB GLU 35 1HB GLU 35 -9.128 2.695 2.923 237 2HB GLU 35 2HB GLU 35 -9.789 1.827 1.556 238 1HG GLU 35 1HG GLU 35 -11.373 4.031 2.828 239 2HG GLU 35 2HG GLU 35 -9.937 4.457 1.934 240 H GLY 36 H GLY 36 -10.329 -0.523 1.923 241 1HA GLY 36 1HA GLY 36 -12.985 -1.746 1.961 242 2HA GLY 36 2HA GLY 36 -12.604 -0.920 0.449 243 H ASN 37 H ASN 37 -9.955 -2.523 2.236 244 HA ASN 37 HA ASN 37 -10.097 -4.837 0.336 245 1HB ASN 37 1HB ASN 37 -8.290 -2.917 -0.220 246 2HB ASN 37 2HB ASN 37 -7.422 -3.617 1.058 247 1HD2 ASN 37 1HD2 ASN 37 -6.368 -3.609 -1.451 248 2HD2 ASN 37 2HD2 ASN 37 -6.197 -5.252 -2.000 249 HA PRO 38 HA PRO 38 -9.624 -5.699 4.934 250 1HB PRO 38 1HB PRO 38 -11.538 -7.675 5.231 251 2HB PRO 38 2HB PRO 38 -11.855 -5.920 5.389 252 1HG PRO 38 1HG PRO 38 -12.260 -7.676 2.947 253 2HG PRO 38 2HG PRO 38 -13.408 -6.499 3.665 254 1HD PRO 38 1HD PRO 38 -11.867 -5.832 1.539 255 2HD PRO 38 2HD PRO 38 -12.147 -4.652 2.859 256 H ASP 39 H ASP 39 -9.542 -7.605 2.074 257 HA ASP 39 HA ASP 39 -8.350 -10.038 3.078 258 1HB ASP 39 1HB ASP 39 -9.645 -9.051 0.745 259 2HB ASP 39 2HB ASP 39 -8.012 -9.366 0.224 260 H LEU 40 H LEU 40 -7.114 -6.872 2.273 261 HA LEU 40 HA LEU 40 -4.503 -7.715 1.222 262 1HB LEU 40 1HB LEU 40 -5.168 -5.679 0.363 263 2HB LEU 40 2HB LEU 40 -5.958 -5.188 1.865 264 HG LEU 40 HG LEU 40 -3.986 -4.656 2.902 265 1HD1 LEU 40 1HD1 LEU 40 -2.109 -4.312 0.758 266 2HD1 LEU 40 2HD1 LEU 40 -1.948 -5.231 2.280 267 3HD1 LEU 40 3HD1 LEU 40 -2.601 -6.005 0.814 268 1HD2 LEU 40 1HD2 LEU 40 -4.307 -3.370 0.147 269 2HD2 LEU 40 2HD2 LEU 40 -5.179 -2.907 1.607 270 3HD2 LEU 40 3HD2 LEU 40 -3.439 -2.596 1.463 271 H VAL 41 H VAL 41 -2.603 -7.516 2.422 272 HA VAL 41 HA VAL 41 -2.604 -6.976 5.251 273 HB VAL 41 HB VAL 41 -1.563 -9.171 5.738 274 1HG1 VAL 41 1HG1 VAL 41 -4.299 -9.652 4.550 275 2HG1 VAL 41 2HG1 VAL 41 -3.523 -10.479 5.901 276 3HG1 VAL 41 3HG1 VAL 41 -4.022 -8.777 6.087 277 1HG2 VAL 41 1HG2 VAL 41 -1.777 -11.071 4.247 278 2HG2 VAL 41 2HG2 VAL 41 -2.584 -10.083 3.026 279 3HG2 VAL 41 3HG2 VAL 41 -0.863 -9.801 3.443 280 H GLN 42 H GLN 42 -0.330 -6.941 6.030 281 HA GLN 42 HA GLN 42 1.558 -6.098 3.994 282 1HB GLN 42 1HB GLN 42 1.313 -5.107 6.367 283 2HB GLN 42 2HB GLN 42 2.143 -6.541 6.952 284 1HG GLN 42 1HG GLN 42 3.832 -4.857 6.607 285 2HG GLN 42 2HG GLN 42 4.023 -5.994 5.272 286 1HE2 GLN 42 1HE2 GLN 42 4.131 -4.981 3.150 287 2HE2 GLN 42 2HE2 GLN 42 3.345 -3.450 2.865 288 H VAL 43 H VAL 43 1.503 -8.122 2.793 289 HA VAL 43 HA VAL 43 2.361 -10.619 3.646 290 HB VAL 43 HB VAL 43 3.354 -10.732 1.198 291 1HG1 VAL 43 1HG1 VAL 43 0.441 -10.408 1.858 292 2HG1 VAL 43 2HG1 VAL 43 1.108 -11.256 0.417 293 3HG1 VAL 43 3HG1 VAL 43 1.381 -11.890 2.032 294 1HG2 VAL 43 1HG2 VAL 43 3.273 -8.298 0.717 295 2HG2 VAL 43 2HG2 VAL 43 2.157 -9.191 -0.328 296 3HG2 VAL 43 3HG2 VAL 43 1.542 -8.274 1.066 297 H HIS 44 H HIS 44 4.241 -7.759 2.678 298 HA HIS 44 HA HIS 44 6.439 -8.486 4.387 299 1HB HIS 44 1HB HIS 44 7.717 -7.666 1.958 300 2HB HIS 44 2HB HIS 44 7.971 -9.132 2.885 301 HD1 HIS 44 HD1 HIS 44 6.116 -11.175 2.092 302 HD2 HIS 44 HD2 HIS 44 6.896 -7.949 -0.489 303 HE1 HIS 44 HE1 HIS 44 5.486 -11.957 -0.290 304 H GLU 45 H GLU 45 7.438 -6.493 5.043 305 HA GLU 45 HA GLU 45 6.195 -4.018 4.037 306 1HB GLU 45 1HB GLU 45 6.556 -4.593 6.506 307 2HB GLU 45 2HB GLU 45 8.271 -4.238 6.238 308 1HG GLU 45 1HG GLU 45 7.673 -1.958 5.474 309 2HG GLU 45 2HG GLU 45 5.959 -2.381 5.514 310 H GLY 46 H GLY 46 7.250 -5.036 1.987 311 1HA GLY 46 1HA GLY 46 9.400 -3.358 1.114 312 2HA GLY 46 2HA GLY 46 9.910 -5.058 1.269 313 HA PRO 47 HA PRO 47 7.032 -3.915 -2.355 314 1HB PRO 47 1HB PRO 47 8.570 -3.238 -4.461 315 2HB PRO 47 2HB PRO 47 8.348 -2.142 -3.061 316 1HG PRO 47 1HG PRO 47 10.660 -4.064 -3.518 317 2HG PRO 47 2HG PRO 47 10.743 -2.302 -3.181 318 1HD PRO 47 1HD PRO 47 10.936 -4.132 -1.173 319 2HD PRO 47 2HD PRO 47 10.043 -2.597 -0.942 320 H CYS 48 H CYS 48 6.306 -4.998 -4.201 321 HA CYS 48 HA CYS 48 7.366 -7.705 -4.772 322 1HB CYS 48 1HB CYS 48 4.736 -6.274 -5.336 323 2HB CYS 48 2HB CYS 48 5.116 -7.793 -6.101 324 H ASP 49 H ASP 49 6.287 -4.666 -6.368 325 HA ASP 49 HA ASP 49 7.327 -5.311 -8.879 326 1HB ASP 49 1HB ASP 49 6.388 -2.632 -7.787 327 2HB ASP 49 2HB ASP 49 6.600 -3.051 -9.485 328 H GLU 50 H GLU 50 9.278 -4.543 -9.855 329 HA GLU 50 HA GLU 50 10.714 -2.344 -8.751 330 1HB GLU 50 1HB GLU 50 12.803 -3.369 -8.348 331 2HB GLU 50 2HB GLU 50 11.627 -4.201 -7.343 332 1HG GLU 50 1HG GLU 50 11.595 -6.120 -8.888 333 2HG GLU 50 2HG GLU 50 12.655 -5.270 -10.019 334 H HIS 51 H HIS 51 12.872 -2.295 -10.174 335 HA HIS 51 HA HIS 51 13.068 -2.593 -12.891 336 1HB HIS 51 1HB HIS 51 10.833 -1.945 -13.406 337 2HB HIS 51 2HB HIS 51 10.762 -0.773 -12.091 338 HD1 HIS 51 HD1 HIS 51 11.553 1.729 -12.604 339 HD2 HIS 51 HD2 HIS 51 12.149 -1.122 -15.695 340 HE1 HIS 51 HE1 HIS 51 12.204 3.014 -14.700 341 H ASP 52 H ASP 52 12.497 -0.206 -10.359 342 HA ASP 52 HA ASP 52 14.136 1.780 -11.378 343 1HB ASP 52 1HB ASP 52 13.141 1.547 -8.518 344 2HB ASP 52 2HB ASP 52 13.485 3.023 -9.431 345 H HIS 53 H HIS 53 16.325 1.819 -11.411 346 HA HIS 53 HA HIS 53 17.887 0.911 -9.042 347 1HB HIS 53 1HB HIS 53 18.472 0.352 -11.977 348 2HB HIS 53 2HB HIS 53 19.623 0.135 -10.661 349 HD1 HIS 53 HD1 HIS 53 16.506 -1.133 -9.258 350 HD2 HIS 53 HD2 HIS 53 19.354 -2.425 -12.083 351 HE1 HIS 53 HE1 HIS 53 16.299 -3.699 -9.407 352 H ASP 54 H ASP 54 17.566 3.187 -8.537 353 HA ASP 54 HA ASP 54 18.581 5.322 -10.181 354 1HB ASP 54 1HB ASP 54 16.874 5.533 -8.360 355 2HB ASP 54 2HB ASP 54 18.130 5.187 -7.168 356 H PHE 55 H PHE 55 20.042 3.129 -7.746 357 HA PHE 55 HA PHE 55 22.659 3.666 -8.648 358 1HB PHE 55 2HB PHE 55 22.248 5.421 -6.790 359 2HB PHE 55 1HB PHE 55 22.057 4.067 -5.683 360 HD1 PHE 55 HD1 PHE 55 24.026 2.761 -4.973 361 HD2 PHE 55 HD2 PHE 55 24.402 5.909 -7.883 362 HE1 PHE 55 HE1 PHE 55 26.493 2.733 -4.680 363 HE2 PHE 55 HE2 PHE 55 26.873 5.875 -7.606 364 HZ PHE 55 HZ PHE 55 27.922 4.288 -6.000 Start of MODEL 10 1 1H PHE 1 1H PHE 1 -15.379 4.916 6.067 2 2H PHE 1 2H PHE 1 -14.805 6.462 5.979 3 3H PHE 1 3H PHE 1 -15.726 5.841 4.748 4 HA PHE 1 HA PHE 1 -12.989 5.056 5.489 5 1HB PHE 1 2HB PHE 1 -14.019 3.679 3.139 6 2HB PHE 1 1HB PHE 1 -13.043 3.256 4.475 7 HD1 PHE 1 HD1 PHE 1 -16.298 2.843 3.060 8 HD2 PHE 1 HD2 PHE 1 -14.020 2.634 6.726 9 HE1 PHE 1 HE1 PHE 1 -18.026 1.364 4.061 10 HE2 PHE 1 HE2 PHE 1 -15.757 1.180 7.722 11 HZ PHE 1 HZ PHE 1 -17.752 0.529 6.389 12 H GLN 2 H GLN 2 -12.624 7.360 5.208 13 HA GLN 2 HA GLN 2 -11.087 7.517 2.934 14 1HB GLN 2 1HB GLN 2 -13.369 8.166 1.837 15 2HB GLN 2 2HB GLN 2 -13.285 9.611 2.817 16 1HG GLN 2 1HG GLN 2 -10.756 9.246 1.450 17 2HG GLN 2 2HG GLN 2 -12.048 8.921 0.302 18 1HE2 GLN 2 1HE2 GLN 2 -10.083 11.416 1.341 19 2HE2 GLN 2 2HE2 GLN 2 -11.206 12.743 1.056 20 H GLY 3 H GLY 3 -9.403 8.888 3.650 21 1HA GLY 3 1HA GLY 3 -8.288 10.566 4.792 22 2HA GLY 3 2HA GLY 3 -9.843 11.244 5.293 23 H ASN 4 H ASN 4 -10.875 9.003 6.660 24 HA ASN 4 HA ASN 4 -9.553 8.994 9.194 25 1HB ASN 4 1HB ASN 4 -11.109 6.571 9.001 26 2HB ASN 4 2HB ASN 4 -11.433 8.020 9.902 27 1HD2 ASN 4 1HD2 ASN 4 -12.789 9.705 8.906 28 2HD2 ASN 4 2HD2 ASN 4 -13.784 9.322 7.517 29 HA PRO 5 HA PRO 5 -7.378 4.857 7.944 30 1HB PRO 5 1HB PRO 5 -7.450 4.118 5.330 31 2HB PRO 5 2HB PRO 5 -8.582 3.529 6.564 32 1HG PRO 5 1HG PRO 5 -8.923 5.703 4.477 33 2HG PRO 5 2HG PRO 5 -10.093 4.439 4.983 34 1HD PRO 5 1HD PRO 5 -10.243 6.967 5.875 35 2HD PRO 5 2HD PRO 5 -10.652 5.569 6.909 36 H CYS 6 H CYS 6 -7.340 7.516 5.501 37 HA CYS 6 HA CYS 6 -4.386 7.127 5.242 38 1HB CYS 6 1HB CYS 6 -6.475 8.101 3.317 39 2HB CYS 6 2HB CYS 6 -4.843 8.730 3.223 40 H GLU 7 H GLU 7 -3.780 8.273 7.057 41 HA GLU 7 HA GLU 7 -4.137 11.234 6.911 42 1HB GLU 7 1HB GLU 7 -5.074 9.790 8.861 43 2HB GLU 7 2HB GLU 7 -3.394 9.630 9.372 44 1HG GLU 7 1HG GLU 7 -3.247 12.118 9.573 45 2HG GLU 7 2HG GLU 7 -4.890 12.261 8.945 46 H CYS 8 H CYS 8 -2.048 9.073 5.855 47 HA CYS 8 HA CYS 8 0.399 9.816 7.265 48 1HB CYS 8 1HB CYS 8 -0.575 7.616 5.516 49 2HB CYS 8 2HB CYS 8 1.122 7.985 5.333 50 HA PRO 9 HA PRO 9 2.152 12.355 4.191 51 1HB PRO 9 1HB PRO 9 4.822 12.077 4.509 52 2HB PRO 9 2HB PRO 9 3.786 12.560 5.886 53 1HG PRO 9 1HG PRO 9 4.835 9.787 5.238 54 2HG PRO 9 2HG PRO 9 4.880 10.649 6.808 55 1HD PRO 9 1HD PRO 9 2.931 8.831 6.043 56 2HD PRO 9 2HD PRO 9 2.642 10.101 7.246 57 H ARG 10 H ARG 10 3.527 12.521 2.273 58 HA ARG 10 HA ARG 10 3.462 10.223 0.461 59 1HB ARG 10 1HB ARG 10 4.190 13.161 0.253 60 2HB ARG 10 2HB ARG 10 4.711 12.045 -1.017 61 1HG ARG 10 1HG ARG 10 2.471 11.320 -1.465 62 2HG ARG 10 2HG ARG 10 1.811 12.356 -0.184 63 1HD ARG 10 1HD ARG 10 2.118 14.309 -1.407 64 2HD ARG 10 2HD ARG 10 3.580 13.709 -2.186 65 HE ARG 10 HE ARG 10 2.423 13.039 -3.953 66 1HH1 ARG 10 2HH2 ARG 10 0.064 13.304 -1.344 67 2HH1 ARG 10 1HH2 ARG 10 -1.313 12.939 -2.327 68 1HH2 ARG 10 2HH1 ARG 10 0.624 12.559 -5.294 69 2HH2 ARG 10 1HH1 ARG 10 -0.971 12.514 -4.641 70 H ALA 11 H ALA 11 4.975 9.500 2.660 71 HA ALA 11 HA ALA 11 7.712 9.553 2.047 72 1HB ALA 11 1HB ALA 11 6.018 7.760 3.808 73 2HB ALA 11 2HB ALA 11 7.782 7.583 3.633 74 3HB ALA 11 3HB ALA 11 7.119 9.075 4.313 75 H LEU 12 H LEU 12 8.600 8.532 0.326 76 HA LEU 12 HA LEU 12 7.248 6.594 -1.328 77 1HB LEU 12 1HB LEU 12 9.892 8.058 -1.207 78 2HB LEU 12 2HB LEU 12 9.755 6.723 -2.295 79 HG LEU 12 HG LEU 12 9.397 8.993 -3.228 80 1HD1 LEU 12 1HD1 LEU 12 7.779 8.216 -4.871 81 2HD1 LEU 12 2HD1 LEU 12 8.812 6.866 -4.400 82 3HD1 LEU 12 3HD1 LEU 12 7.163 6.983 -3.745 83 1HD2 LEU 12 1HD2 LEU 12 7.185 10.001 -3.225 84 2HD2 LEU 12 2HD2 LEU 12 6.603 8.806 -2.051 85 3HD2 LEU 12 3HD2 LEU 12 7.877 9.971 -1.600 86 H HIS 13 H HIS 13 7.310 5.433 1.153 87 HA HIS 13 HA HIS 13 9.565 3.482 1.312 88 1HB HIS 13 1HB HIS 13 7.189 4.174 3.059 89 2HB HIS 13 2HB HIS 13 7.838 2.541 3.130 90 HD1 HIS 13 HD1 HIS 13 9.389 2.157 4.993 91 HD2 HIS 13 HD2 HIS 13 9.668 6.001 3.223 92 HE1 HIS 13 HE1 HIS 13 11.257 3.482 6.248 93 H ARG 14 H ARG 14 8.890 2.923 -1.125 94 HA ARG 14 HA ARG 14 6.346 1.800 -1.587 95 1HB ARG 14 1HB ARG 14 8.985 1.153 -2.962 96 2HB ARG 14 2HB ARG 14 7.409 0.529 -3.462 97 1HG ARG 14 1HG ARG 14 6.552 2.805 -3.826 98 2HG ARG 14 2HG ARG 14 8.114 3.486 -3.336 99 1HD ARG 14 1HD ARG 14 7.907 3.413 -5.783 100 2HD ARG 14 2HD ARG 14 9.229 2.372 -5.225 101 HE ARG 14 HE ARG 14 6.937 0.770 -5.366 102 1HH1 ARG 14 2HH2 ARG 14 9.003 2.570 -7.635 103 2HH1 ARG 14 1HH2 ARG 14 8.779 1.473 -8.958 104 1HH2 ARG 14 2HH1 ARG 14 6.668 -0.734 -7.200 105 2HH2 ARG 14 1HH1 ARG 14 7.498 -0.461 -8.672 106 H VAL 15 H VAL 15 5.350 -0.144 -1.257 107 HA VAL 15 HA VAL 15 6.920 -2.360 -0.056 108 HB VAL 15 HB VAL 15 5.273 -2.774 1.624 109 1HG1 VAL 15 1HG1 VAL 15 5.814 -1.082 3.106 110 2HG1 VAL 15 2HG1 VAL 15 7.123 -0.982 1.907 111 3HG1 VAL 15 3HG1 VAL 15 5.756 0.142 1.837 112 1HG2 VAL 15 1HG2 VAL 15 3.424 -1.153 2.050 113 2HG2 VAL 15 2HG2 VAL 15 3.766 -0.365 0.493 114 3HG2 VAL 15 3HG2 VAL 15 3.194 -2.047 0.564 115 H CYS 16 H CYS 16 5.649 -4.424 -0.023 116 HA CYS 16 HA CYS 16 3.861 -4.651 -2.394 117 1HB CYS 16 1HB CYS 16 5.917 -5.862 -2.301 118 2HB CYS 16 2HB CYS 16 5.564 -6.526 -0.765 119 H GLY 17 H GLY 17 1.722 -5.258 -2.198 120 1HA GLY 17 1HA GLY 17 0.737 -6.358 0.396 121 2HA GLY 17 2HA GLY 17 -0.261 -5.792 -0.949 122 H SER 18 H SER 18 -0.428 -8.297 0.241 123 HA SER 18 HA SER 18 0.793 -10.419 -0.483 124 1HB SER 18 1HB SER 18 -1.155 -11.698 0.036 125 2HB SER 18 2HB SER 18 -1.266 -10.183 0.897 126 HG SER 18 HG SER 18 -3.125 -9.910 -0.026 127 H ASP 19 H ASP 19 -1.342 -9.007 -2.874 128 HA ASP 19 HA ASP 19 -1.196 -11.184 -4.748 129 1HB ASP 19 1HB ASP 19 -2.443 -8.565 -4.539 130 2HB ASP 19 2HB ASP 19 -1.592 -8.626 -6.069 131 H GLY 20 H GLY 20 1.352 -9.395 -3.677 132 1HA GLY 20 1HA GLY 20 3.486 -8.998 -4.641 133 2HA GLY 20 2HA GLY 20 2.862 -9.348 -6.242 134 H ASN 21 H ASN 21 0.599 -7.426 -4.654 135 HA ASN 21 HA ASN 21 0.903 -5.473 -6.622 136 1HB ASN 21 1HB ASN 21 -1.238 -6.495 -5.589 137 2HB ASN 21 2HB ASN 21 -1.069 -5.269 -4.336 138 1HD2 ASN 21 1HD2 ASN 21 -2.950 -5.803 -6.855 139 2HD2 ASN 21 2HD2 ASN 21 -2.999 -4.187 -7.550 140 H THR 22 H THR 22 2.684 -4.015 -6.339 141 HA THR 22 HA THR 22 3.473 -3.188 -3.817 142 HB THR 22 HB THR 22 4.070 -1.784 -6.430 143 HG1 THR 22 HG1 THR 22 5.085 -3.519 -6.895 144 1HG2 THR 22 1HG2 THR 22 6.209 -1.176 -5.364 145 2HG2 THR 22 2HG2 THR 22 4.879 -0.558 -4.357 146 3HG2 THR 22 3HG2 THR 22 5.761 -2.023 -3.904 147 H TYR 23 H TYR 23 3.227 -1.279 -2.641 148 HA TYR 23 HA TYR 23 1.233 0.764 -3.468 149 1HB TYR 23 1HB TYR 23 1.656 -0.601 -0.780 150 2HB TYR 23 2HB TYR 23 0.989 1.010 -0.881 151 HD1 TYR 23 HD1 TYR 23 -1.300 1.412 -1.464 152 HD2 TYR 23 HD2 TYR 23 0.380 -2.543 -1.837 153 HE1 TYR 23 HE1 TYR 23 -3.560 0.500 -1.841 154 HE2 TYR 23 HE2 TYR 23 -1.885 -3.469 -2.227 155 HH TYR 23 HH TYR 23 -4.724 -1.378 -2.649 156 H SER 24 H SER 24 1.798 2.891 -2.869 157 HA SER 24 HA SER 24 4.434 3.649 -2.984 158 1HB SER 24 1HB SER 24 2.262 5.302 -1.690 159 2HB SER 24 2HB SER 24 3.607 5.859 -2.681 160 HG SER 24 HG SER 24 2.606 5.100 -4.496 161 H ASN 25 H ASN 25 2.532 2.894 -0.069 162 HA ASN 25 HA ASN 25 4.830 2.620 1.511 163 1HB ASN 25 1HB ASN 25 4.210 4.285 3.315 164 2HB ASN 25 2HB ASN 25 4.964 4.904 1.890 165 1HD2 ASN 25 1HD2 ASN 25 4.204 6.880 1.595 166 2HD2 ASN 25 2HD2 ASN 25 2.582 7.457 1.956 167 HA PRO 26 HA PRO 26 2.106 -0.174 3.368 168 1HB PRO 26 1HB PRO 26 2.952 -0.487 5.949 169 2HB PRO 26 2HB PRO 26 3.860 -1.074 4.524 170 1HG PRO 26 1HG PRO 26 4.345 1.392 6.176 171 2HG PRO 26 2HG PRO 26 5.535 0.268 5.456 172 1HD PRO 26 1HD PRO 26 4.784 2.705 4.411 173 2HD PRO 26 2HD PRO 26 5.474 1.407 3.437 174 H CYS 27 H CYS 27 2.302 3.013 4.770 175 HA CYS 27 HA CYS 27 -0.006 2.815 6.428 176 1HB CYS 27 1HB CYS 27 1.859 4.666 6.287 177 2HB CYS 27 2HB CYS 27 0.846 5.342 5.019 178 H MET 28 H MET 28 0.452 3.901 2.980 179 HA MET 28 HA MET 28 -2.325 4.229 2.459 180 1HB MET 28 1HB MET 28 0.011 3.664 0.628 181 2HB MET 28 2HB MET 28 -1.657 3.685 0.045 182 1HG MET 28 1HG MET 28 -1.498 6.010 1.603 183 2HG MET 28 2HG MET 28 0.050 5.957 0.779 184 1HE MET 28 1HE MET 28 0.315 6.087 -1.902 185 2HE MET 28 2HE MET 28 -0.608 4.564 -1.987 186 3HE MET 28 3HE MET 28 -1.055 5.936 -3.019 187 H LEU 29 H LEU 29 -0.368 1.237 2.382 188 HA LEU 29 HA LEU 29 -2.426 -0.464 1.326 189 1HB LEU 29 1HB LEU 29 -0.279 -1.205 1.380 190 2HB LEU 29 2HB LEU 29 -0.075 -0.974 3.143 191 HG LEU 29 HG LEU 29 -1.603 -3.020 1.786 192 1HD1 LEU 29 1HD1 LEU 29 0.265 -4.554 2.318 193 2HD1 LEU 29 2HD1 LEU 29 0.750 -3.230 1.252 194 3HD1 LEU 29 3HD1 LEU 29 1.138 -3.146 2.968 195 1HD2 LEU 29 1HD2 LEU 29 -0.809 -2.732 4.724 196 2HD2 LEU 29 2HD2 LEU 29 -2.465 -2.905 4.081 197 3HD2 LEU 29 3HD2 LEU 29 -1.360 -4.264 4.054 198 H THR 30 H THR 30 -1.419 -0.188 4.734 199 HA THR 30 HA THR 30 -3.735 -1.473 5.697 200 HB THR 30 HB THR 30 -1.667 -0.712 7.000 201 HG1 THR 30 HG1 THR 30 -2.886 -0.932 8.950 202 1HG2 THR 30 1HG2 THR 30 -3.500 1.543 7.766 203 2HG2 THR 30 2HG2 THR 30 -1.884 1.175 8.432 204 3HG2 THR 30 3HG2 THR 30 -2.053 1.663 6.736 205 H CYS 31 H CYS 31 -3.396 2.116 5.140 206 HA CYS 31 HA CYS 31 -5.778 2.899 5.837 207 1HB CYS 31 1HB CYS 31 -4.326 4.579 4.956 208 2HB CYS 31 2HB CYS 31 -4.007 3.640 3.527 209 H ALA 32 H ALA 32 -5.044 1.920 2.430 210 HA ALA 32 HA ALA 32 -7.511 1.620 1.279 211 1HB ALA 32 1HB ALA 32 -5.147 -0.283 1.038 212 2HB ALA 32 2HB ALA 32 -6.504 -0.164 -0.075 213 3HB ALA 32 3HB ALA 32 -5.378 1.217 0.128 214 H LYS 33 H LYS 33 -5.832 -0.701 3.300 215 HA LYS 33 HA LYS 33 -7.642 -2.873 3.076 216 1HB LYS 33 1HB LYS 33 -5.300 -2.890 4.079 217 2HB LYS 33 2HB LYS 33 -6.013 -2.298 5.574 218 1HG LYS 33 1HG LYS 33 -7.546 -4.218 5.656 219 2HG LYS 33 2HG LYS 33 -6.931 -4.800 4.118 220 1HD LYS 33 1HD LYS 33 -4.803 -5.318 4.914 221 2HD LYS 33 2HD LYS 33 -4.998 -4.388 6.327 222 1HE LYS 33 1HE LYS 33 -6.788 -6.732 5.668 223 2HE LYS 33 2HE LYS 33 -5.268 -6.935 6.555 224 1HZ LYS 33 1HZ LYS 33 -7.605 -5.349 7.408 225 2HZ LYS 33 2HZ LYS 33 -7.176 -6.790 8.045 226 3HZ LYS 33 3HZ LYS 33 -6.207 -5.472 8.273 227 H HIS 34 H HIS 34 -7.439 -0.539 5.780 228 HA HIS 34 HA HIS 34 -10.028 -1.259 6.889 229 1HB HIS 34 1HB HIS 34 -7.790 0.590 7.511 230 2HB HIS 34 2HB HIS 34 -9.361 1.276 7.843 231 HD1 HIS 34 HD1 HIS 34 -9.865 0.921 10.348 232 HD2 HIS 34 HD2 HIS 34 -7.975 -2.348 8.487 233 HE1 HIS 34 HE1 HIS 34 -9.691 -0.928 12.108 234 H GLU 35 H GLU 35 -9.079 0.820 4.213 235 HA GLU 35 HA GLU 35 -11.372 2.419 4.488 236 1HB GLU 35 1HB GLU 35 -9.261 3.105 3.341 237 2HB GLU 35 2HB GLU 35 -9.770 2.167 1.952 238 1HG GLU 35 1HG GLU 35 -11.556 4.305 3.047 239 2HG GLU 35 2HG GLU 35 -10.124 4.742 2.138 240 H GLY 36 H GLY 36 -10.502 -0.049 2.013 241 1HA GLY 36 1HA GLY 36 -13.199 -1.221 2.050 242 2HA GLY 36 2HA GLY 36 -12.810 -0.294 0.598 243 H ASN 37 H ASN 37 -10.312 -2.194 2.393 244 HA ASN 37 HA ASN 37 -10.415 -4.238 0.209 245 1HB ASN 37 1HB ASN 37 -8.512 -2.330 -0.040 246 2HB ASN 37 2HB ASN 37 -7.710 -3.259 1.128 247 1HD2 ASN 37 1HD2 ASN 37 -6.609 -3.033 -1.406 248 2HD2 ASN 37 2HD2 ASN 37 -6.721 -4.625 -2.132 249 HA PRO 38 HA PRO 38 -10.092 -5.825 4.583 250 1HB PRO 38 1HB PRO 38 -12.122 -7.728 4.474 251 2HB PRO 38 2HB PRO 38 -12.381 -6.014 4.926 252 1HG PRO 38 1HG PRO 38 -12.807 -7.322 2.226 253 2HG PRO 38 2HG PRO 38 -13.885 -6.182 3.096 254 1HD PRO 38 1HD PRO 38 -12.197 -5.366 1.112 255 2HD PRO 38 2HD PRO 38 -12.534 -4.335 2.544 256 H ASP 39 H ASP 39 -10.002 -7.193 1.421 257 HA ASP 39 HA ASP 39 -8.901 -9.795 2.050 258 1HB ASP 39 1HB ASP 39 -9.984 -8.335 -0.202 259 2HB ASP 39 2HB ASP 39 -8.362 -8.817 -0.640 260 H LEU 40 H LEU 40 -7.536 -6.542 1.837 261 HA LEU 40 HA LEU 40 -4.912 -7.369 0.799 262 1HB LEU 40 1HB LEU 40 -5.539 -5.185 0.201 263 2HB LEU 40 2HB LEU 40 -6.286 -4.872 1.775 264 HG LEU 40 HG LEU 40 -4.286 -4.575 2.852 265 1HD1 LEU 40 1HD1 LEU 40 -2.495 -4.361 0.516 266 2HD1 LEU 40 2HD1 LEU 40 -2.236 -5.047 2.155 267 3HD1 LEU 40 3HD1 LEU 40 -2.989 -6.001 0.870 268 1HD2 LEU 40 1HD2 LEU 40 -4.293 -2.918 0.281 269 2HD2 LEU 40 2HD2 LEU 40 -5.342 -2.650 1.687 270 3HD2 LEU 40 3HD2 LEU 40 -3.599 -2.460 1.820 271 H VAL 41 H VAL 41 -3.054 -7.387 2.159 272 HA VAL 41 HA VAL 41 -3.396 -7.281 5.043 273 HB VAL 41 HB VAL 41 -2.326 -9.505 5.257 274 1HG1 VAL 41 1HG1 VAL 41 -4.931 -9.792 3.736 275 2HG1 VAL 41 2HG1 VAL 41 -4.268 -10.855 4.987 276 3HG1 VAL 41 3HG1 VAL 41 -4.828 -9.224 5.421 277 1HG2 VAL 41 1HG2 VAL 41 -2.976 -9.886 2.313 278 2HG2 VAL 41 2HG2 VAL 41 -1.343 -9.757 3.032 279 3HG2 VAL 41 3HG2 VAL 41 -2.362 -11.133 3.424 280 H GLN 42 H GLN 42 -1.368 -6.852 6.041 281 HA GLN 42 HA GLN 42 0.782 -5.912 4.285 282 1HB GLN 42 1HB GLN 42 0.111 -4.751 6.444 283 2HB GLN 42 2HB GLN 42 0.729 -6.144 7.323 284 1HG GLN 42 1HG GLN 42 2.549 -4.666 7.342 285 2HG GLN 42 2HG GLN 42 2.966 -5.730 5.994 286 1HE2 GLN 42 1HE2 GLN 42 3.733 -4.536 4.104 287 2HE2 GLN 42 2HE2 GLN 42 3.121 -2.944 3.788 288 H VAL 43 H VAL 43 1.181 -7.925 3.207 289 HA VAL 43 HA VAL 43 2.039 -10.288 4.389 290 HB VAL 43 HB VAL 43 3.558 -10.370 2.221 291 1HG1 VAL 43 1HG1 VAL 43 0.552 -10.358 1.980 292 2HG1 VAL 43 2HG1 VAL 43 1.762 -11.339 1.071 293 3HG1 VAL 43 3HG1 VAL 43 1.468 -11.662 2.774 294 1HG2 VAL 43 1HG2 VAL 43 1.491 -8.234 1.475 295 2HG2 VAL 43 2HG2 VAL 43 3.234 -7.969 1.583 296 3HG2 VAL 43 3HG2 VAL 43 2.580 -9.074 0.365 297 H HIS 44 H HIS 44 3.892 -7.386 3.425 298 HA HIS 44 HA HIS 44 5.626 -7.463 5.635 299 1HB HIS 44 1HB HIS 44 7.704 -8.079 4.692 300 2HB HIS 44 2HB HIS 44 6.622 -9.408 4.443 301 HD1 HIS 44 HD1 HIS 44 5.624 -7.542 1.579 302 HD2 HIS 44 HD2 HIS 44 9.184 -9.425 2.815 303 HE1 HIS 44 HE1 HIS 44 6.958 -8.124 -0.542 304 H GLU 45 H GLU 45 7.633 -5.893 4.964 305 HA GLU 45 HA GLU 45 6.570 -3.472 3.612 306 1HB GLU 45 1HB GLU 45 8.069 -3.843 5.993 307 2HB GLU 45 2HB GLU 45 9.278 -3.347 4.854 308 1HG GLU 45 1HG GLU 45 6.697 -1.754 5.085 309 2HG GLU 45 2HG GLU 45 7.861 -1.666 6.382 310 H GLY 46 H GLY 46 8.794 -2.440 2.409 311 1HA GLY 46 1HA GLY 46 10.205 -2.646 0.643 312 2HA GLY 46 2HA GLY 46 10.362 -4.376 0.961 313 HA PRO 47 HA PRO 47 7.251 -3.486 -2.557 314 1HB PRO 47 1HB PRO 47 8.518 -2.694 -4.808 315 2HB PRO 47 2HB PRO 47 8.155 -1.556 -3.476 316 1HG PRO 47 1HG PRO 47 10.772 -2.977 -4.031 317 2HG PRO 47 2HG PRO 47 10.505 -1.238 -3.676 318 1HD PRO 47 1HD PRO 47 11.217 -3.114 -1.765 319 2HD PRO 47 2HD PRO 47 10.286 -1.643 -1.392 320 H CYS 48 H CYS 48 6.612 -5.053 -3.977 321 HA CYS 48 HA CYS 48 8.392 -7.381 -4.448 322 1HB CYS 48 1HB CYS 48 5.452 -6.834 -4.963 323 2HB CYS 48 2HB CYS 48 6.283 -8.202 -5.683 324 H ASP 49 H ASP 49 6.344 -5.169 -6.482 325 HA ASP 49 HA ASP 49 7.507 -5.972 -8.884 326 1HB ASP 49 1HB ASP 49 5.338 -4.762 -8.726 327 2HB ASP 49 2HB ASP 49 6.223 -3.299 -8.257 328 H GLU 50 H GLU 50 9.004 -4.777 -10.252 329 HA GLU 50 HA GLU 50 11.320 -4.096 -8.553 330 1HB GLU 50 1HB GLU 50 11.394 -5.759 -10.444 331 2HB GLU 50 2HB GLU 50 11.261 -4.414 -11.583 332 1HG GLU 50 1HG GLU 50 13.411 -3.534 -10.873 333 2HG GLU 50 2HG GLU 50 13.446 -4.594 -9.459 334 H HIS 51 H HIS 51 12.771 -2.198 -9.287 335 HA HIS 51 HA HIS 51 11.034 0.155 -9.765 336 1HB HIS 51 1HB HIS 51 12.751 1.519 -8.864 337 2HB HIS 51 2HB HIS 51 12.301 0.269 -7.721 338 HD1 HIS 51 HD1 HIS 51 15.186 1.126 -10.104 339 HD2 HIS 51 HD2 HIS 51 14.275 -1.303 -6.809 340 HE1 HIS 51 HE1 HIS 51 17.427 0.242 -9.211 341 H ASP 52 H ASP 52 10.711 0.130 -12.005 342 HA ASP 52 HA ASP 52 12.718 -0.367 -13.859 343 1HB ASP 52 1HB ASP 52 10.116 -0.063 -14.113 344 2HB ASP 52 2HB ASP 52 10.532 1.610 -14.475 345 H HIS 53 H HIS 53 13.506 1.329 -15.442 346 HA HIS 53 HA HIS 53 14.991 3.385 -13.854 347 1HB HIS 53 1HB HIS 53 16.206 1.368 -14.757 348 2HB HIS 53 2HB HIS 53 15.849 1.950 -16.382 349 HD1 HIS 53 HD1 HIS 53 18.343 2.441 -17.035 350 HD2 HIS 53 HD2 HIS 53 17.090 4.251 -13.450 351 HE1 HIS 53 HE1 HIS 53 20.259 3.961 -16.256 352 H ASP 54 H ASP 54 12.638 4.360 -14.502 353 HA ASP 54 HA ASP 54 12.152 5.219 -17.103 354 1HB ASP 54 1HB ASP 54 11.322 6.513 -14.472 355 2HB ASP 54 2HB ASP 54 10.607 6.882 -16.036 356 H PHE 55 H PHE 55 14.340 6.720 -14.790 357 HA PHE 55 HA PHE 55 14.545 9.185 -16.441 358 1HB PHE 55 2HB PHE 55 15.415 8.642 -13.582 359 2HB PHE 55 1HB PHE 55 15.874 10.069 -14.501 360 HD1 PHE 55 HD1 PHE 55 13.988 11.529 -15.513 361 HD2 PHE 55 HD2 PHE 55 13.334 8.647 -12.377 362 HE1 PHE 55 HE1 PHE 55 11.906 12.715 -14.856 363 HE2 PHE 55 HE2 PHE 55 11.254 9.833 -11.722 364 HZ PHE 55 HZ PHE 55 10.538 11.873 -12.956 Start of MODEL 11 1 1H PHE 1 1H PHE 1 -16.044 5.125 3.966 2 2H PHE 1 2H PHE 1 -15.428 6.665 3.918 3 3H PHE 1 3H PHE 1 -15.678 5.825 2.519 4 HA PHE 1 HA PHE 1 -13.615 5.168 4.545 5 1HB PHE 1 2HB PHE 1 -13.483 3.642 2.135 6 2HB PHE 1 1HB PHE 1 -13.382 3.230 3.826 7 HD1 PHE 1 HD1 PHE 1 -15.501 3.230 0.861 8 HD2 PHE 1 HD2 PHE 1 -15.487 2.653 5.138 9 HE1 PHE 1 HE1 PHE 1 -17.757 2.207 0.736 10 HE2 PHE 1 HE2 PHE 1 -17.749 1.642 5.005 11 HZ PHE 1 HZ PHE 1 -18.889 1.425 2.806 12 H GLN 2 H GLN 2 -12.297 6.854 4.411 13 HA GLN 2 HA GLN 2 -10.516 7.045 2.380 14 1HB GLN 2 1HB GLN 2 -12.827 8.749 1.784 15 2HB GLN 2 2HB GLN 2 -11.396 9.743 2.031 16 1HG GLN 2 1HG GLN 2 -10.129 8.384 0.410 17 2HG GLN 2 2HG GLN 2 -11.580 7.429 0.075 18 1HE2 GLN 2 1HE2 GLN 2 -9.851 9.568 -1.516 19 2HE2 GLN 2 2HE2 GLN 2 -11.126 10.597 -2.163 20 H GLY 3 H GLY 3 -12.113 9.606 4.176 21 1HA GLY 3 1HA GLY 3 -9.678 10.501 5.505 22 2HA GLY 3 2HA GLY 3 -11.281 11.251 5.594 23 H ASN 4 H ASN 4 -9.593 8.300 6.501 24 HA ASN 4 HA ASN 4 -9.788 8.660 9.289 25 1HB ASN 4 1HB ASN 4 -12.097 7.243 8.216 26 2HB ASN 4 2HB ASN 4 -11.113 6.130 9.167 27 1HD2 ASN 4 1HD2 ASN 4 -13.605 8.421 9.472 28 2HD2 ASN 4 2HD2 ASN 4 -13.377 8.688 11.192 29 HA PRO 5 HA PRO 5 -7.207 4.768 7.905 30 1HB PRO 5 1HB PRO 5 -7.358 4.091 5.249 31 2HB PRO 5 2HB PRO 5 -8.320 3.327 6.526 32 1HG PRO 5 1HG PRO 5 -9.044 5.532 4.603 33 2HG PRO 5 2HG PRO 5 -9.992 4.072 5.057 34 1HD PRO 5 1HD PRO 5 -10.551 6.423 6.206 35 2HD PRO 5 2HD PRO 5 -10.521 4.945 7.178 36 H CYS 6 H CYS 6 -7.547 7.362 5.301 37 HA CYS 6 HA CYS 6 -4.595 7.194 5.028 38 1HB CYS 6 1HB CYS 6 -6.812 7.926 3.192 39 2HB CYS 6 2HB CYS 6 -5.285 8.768 3.005 40 H GLU 7 H GLU 7 -3.911 8.309 6.808 41 HA GLU 7 HA GLU 7 -4.265 11.268 6.776 42 1HB GLU 7 1HB GLU 7 -3.656 11.040 9.222 43 2HB GLU 7 2HB GLU 7 -5.216 10.381 8.742 44 1HG GLU 7 1HG GLU 7 -4.552 8.161 9.025 45 2HG GLU 7 2HG GLU 7 -2.840 8.520 8.800 46 H CYS 8 H CYS 8 -2.077 9.169 5.676 47 HA CYS 8 HA CYS 8 0.273 9.924 7.187 48 1HB CYS 8 1HB CYS 8 -0.682 7.728 5.537 49 2HB CYS 8 2HB CYS 8 0.943 8.159 5.053 50 HA PRO 9 HA PRO 9 2.345 12.531 4.249 51 1HB PRO 9 1HB PRO 9 4.980 12.034 4.601 52 2HB PRO 9 2HB PRO 9 3.960 12.593 5.956 53 1HG PRO 9 1HG PRO 9 4.862 9.775 5.342 54 2HG PRO 9 2HG PRO 9 4.841 10.624 6.919 55 1HD PRO 9 1HD PRO 9 2.861 8.903 5.939 56 2HD PRO 9 2HD PRO 9 2.576 10.081 7.223 57 H ARG 10 H ARG 10 3.797 12.634 2.276 58 HA ARG 10 HA ARG 10 3.549 10.253 0.556 59 1HB ARG 10 1HB ARG 10 4.712 13.004 -0.069 60 2HB ARG 10 2HB ARG 10 4.598 11.646 -1.175 61 1HG ARG 10 1HG ARG 10 2.772 12.708 -1.859 62 2HG ARG 10 2HG ARG 10 2.007 11.717 -0.626 63 1HD ARG 10 1HD ARG 10 3.036 14.499 0.051 64 2HD ARG 10 2HD ARG 10 1.542 14.314 -0.873 65 HE ARG 10 HE ARG 10 1.254 12.623 1.313 66 1HH1 ARG 10 2HH2 ARG 10 1.629 16.075 0.745 67 2HH1 ARG 10 1HH2 ARG 10 0.604 16.587 2.037 68 1HH2 ARG 10 2HH1 ARG 10 -0.063 13.241 3.158 69 2HH2 ARG 10 1HH1 ARG 10 -0.421 14.909 3.395 70 H ALA 11 H ALA 11 5.086 9.589 2.750 71 HA ALA 11 HA ALA 11 7.814 9.593 2.121 72 1HB ALA 11 1HB ALA 11 6.045 7.915 3.910 73 2HB ALA 11 2HB ALA 11 7.762 7.520 3.661 74 3HB ALA 11 3HB ALA 11 7.315 9.089 4.361 75 H LEU 12 H LEU 12 8.677 8.625 0.390 76 HA LEU 12 HA LEU 12 7.386 6.711 -1.327 77 1HB LEU 12 1HB LEU 12 9.914 8.343 -1.089 78 2HB LEU 12 2HB LEU 12 10.042 6.941 -2.099 79 HG LEU 12 HG LEU 12 9.495 9.115 -3.164 80 1HD1 LEU 12 1HD1 LEU 12 8.183 8.062 -4.930 81 2HD1 LEU 12 2HD1 LEU 12 9.273 6.847 -4.254 82 3HD1 LEU 12 3HD1 LEU 12 7.554 6.844 -3.796 83 1HD2 LEU 12 1HD2 LEU 12 7.147 9.773 -3.471 84 2HD2 LEU 12 2HD2 LEU 12 6.661 8.658 -2.187 85 3HD2 LEU 12 3HD2 LEU 12 7.731 10.032 -1.826 86 H HIS 13 H HIS 13 7.369 5.485 1.122 87 HA HIS 13 HA HIS 13 9.787 3.766 1.370 88 1HB HIS 13 1HB HIS 13 8.447 5.118 3.244 89 2HB HIS 13 2HB HIS 13 7.460 3.682 3.299 90 HD1 HIS 13 HD1 HIS 13 8.641 1.615 4.665 91 HD2 HIS 13 HD2 HIS 13 11.060 4.974 3.859 92 HE1 HIS 13 HE1 HIS 13 10.685 1.428 6.171 93 H ARG 14 H ARG 14 8.985 2.946 -0.830 94 HA ARG 14 HA ARG 14 6.498 1.786 -1.266 95 1HB ARG 14 1HB ARG 14 9.185 1.239 -2.597 96 2HB ARG 14 2HB ARG 14 7.675 0.536 -3.173 97 1HG ARG 14 1HG ARG 14 6.696 2.842 -3.369 98 2HG ARG 14 2HG ARG 14 8.258 3.521 -2.895 99 1HD ARG 14 1HD ARG 14 7.957 3.631 -5.311 100 2HD ARG 14 2HD ARG 14 9.306 2.596 -4.842 101 HE ARG 14 HE ARG 14 7.002 0.967 -5.136 102 1HH1 ARG 14 2HH2 ARG 14 9.004 2.961 -7.292 103 2HH1 ARG 14 1HH2 ARG 14 8.984 1.826 -8.593 104 1HH2 ARG 14 2HH1 ARG 14 6.984 -0.579 -6.931 105 2HH2 ARG 14 1HH1 ARG 14 7.848 -0.177 -8.376 106 H VAL 15 H VAL 15 5.505 -0.210 -1.219 107 HA VAL 15 HA VAL 15 7.007 -2.508 -0.114 108 HB VAL 15 HB VAL 15 5.432 -2.925 1.593 109 1HG1 VAL 15 1HG1 VAL 15 5.973 -1.224 3.174 110 2HG1 VAL 15 2HG1 VAL 15 7.337 -1.335 2.020 111 3HG1 VAL 15 3HG1 VAL 15 6.133 -0.045 1.859 112 1HG2 VAL 15 1HG2 VAL 15 3.326 -1.973 0.624 113 2HG2 VAL 15 2HG2 VAL 15 3.614 -1.520 2.285 114 3HG2 VAL 15 3HG2 VAL 15 3.948 -0.342 0.988 115 H CYS 16 H CYS 16 5.890 -4.539 -0.195 116 HA CYS 16 HA CYS 16 4.005 -4.804 -2.436 117 1HB CYS 16 1HB CYS 16 6.083 -6.084 -2.186 118 2HB CYS 16 2HB CYS 16 5.598 -6.692 -0.645 119 H GLY 17 H GLY 17 1.798 -5.291 -2.143 120 1HA GLY 17 1HA GLY 17 0.876 -6.273 0.510 121 2HA GLY 17 2HA GLY 17 -0.159 -5.710 -0.806 122 H SER 18 H SER 18 -0.473 -8.179 0.399 123 HA SER 18 HA SER 18 0.735 -10.372 -0.301 124 1HB SER 18 1HB SER 18 -1.311 -11.566 0.220 125 2HB SER 18 2HB SER 18 -1.277 -10.085 1.126 126 HG SER 18 HG SER 18 -2.820 -10.491 -1.201 127 H ASP 19 H ASP 19 -1.443 -8.939 -2.664 128 HA ASP 19 HA ASP 19 -1.332 -11.122 -4.516 129 1HB ASP 19 1HB ASP 19 -2.380 -8.327 -4.398 130 2HB ASP 19 2HB ASP 19 -1.989 -8.901 -6.014 131 H GLY 20 H GLY 20 1.252 -9.260 -3.570 132 1HA GLY 20 1HA GLY 20 3.372 -9.053 -4.641 133 2HA GLY 20 2HA GLY 20 2.639 -9.399 -6.207 134 H ASN 21 H ASN 21 0.502 -7.436 -4.852 135 HA ASN 21 HA ASN 21 0.920 -5.368 -6.660 136 1HB ASN 21 1HB ASN 21 -1.227 -6.435 -5.704 137 2HB ASN 21 2HB ASN 21 -1.032 -5.350 -4.327 138 1HD2 ASN 21 1HD2 ASN 21 -2.902 -5.652 -6.930 139 2HD2 ASN 21 2HD2 ASN 21 -3.009 -3.970 -7.422 140 H THR 22 H THR 22 2.797 -4.050 -6.269 141 HA THR 22 HA THR 22 3.565 -3.193 -3.750 142 HB THR 22 HB THR 22 4.243 -1.867 -6.386 143 HG1 THR 22 HG1 THR 22 5.572 -3.449 -6.696 144 1HG2 THR 22 1HG2 THR 22 6.449 -1.428 -5.227 145 2HG2 THR 22 2HG2 THR 22 5.101 -0.561 -4.459 146 3HG2 THR 22 3HG2 THR 22 5.764 -2.040 -3.734 147 H TYR 23 H TYR 23 3.359 -1.204 -2.614 148 HA TYR 23 HA TYR 23 1.550 0.914 -3.658 149 1HB TYR 23 1HB TYR 23 1.829 -0.279 -0.857 150 2HB TYR 23 2HB TYR 23 1.101 1.280 -1.148 151 HD1 TYR 23 HD1 TYR 23 -1.197 1.509 -1.601 152 HD2 TYR 23 HD2 TYR 23 0.677 -2.363 -1.974 153 HE1 TYR 23 HE1 TYR 23 -3.426 0.450 -1.769 154 HE2 TYR 23 HE2 TYR 23 -1.525 -3.421 -2.171 155 HH TYR 23 HH TYR 23 -3.808 -3.059 -2.326 156 H SER 24 H SER 24 2.204 3.052 -2.960 157 HA SER 24 HA SER 24 4.869 3.696 -2.873 158 1HB SER 24 1HB SER 24 2.630 5.348 -1.694 159 2HB SER 24 2HB SER 24 4.104 5.919 -2.495 160 HG SER 24 HG SER 24 3.148 5.658 -4.368 161 H ASN 25 H ASN 25 2.776 2.916 -0.085 162 HA ASN 25 HA ASN 25 4.996 2.605 1.613 163 1HB ASN 25 1HB ASN 25 4.319 4.279 3.384 164 2HB ASN 25 2HB ASN 25 5.088 4.922 1.975 165 1HD2 ASN 25 1HD2 ASN 25 4.289 6.844 1.447 166 2HD2 ASN 25 2HD2 ASN 25 2.675 7.423 1.859 167 HA PRO 26 HA PRO 26 2.145 -0.242 3.240 168 1HB PRO 26 1HB PRO 26 2.878 -0.666 5.806 169 2HB PRO 26 2HB PRO 26 3.899 -1.138 4.426 170 1HG PRO 26 1HG PRO 26 4.098 1.357 6.146 171 2HG PRO 26 2HG PRO 26 5.410 0.248 5.622 172 1HD PRO 26 1HD PRO 26 4.875 2.580 4.355 173 2HD PRO 26 2HD PRO 26 5.461 1.163 3.469 174 H CYS 27 H CYS 27 2.333 2.906 4.669 175 HA CYS 27 HA CYS 27 0.042 2.849 6.366 176 1HB CYS 27 1HB CYS 27 1.971 4.669 6.076 177 2HB CYS 27 2HB CYS 27 0.871 5.337 4.874 178 H MET 28 H MET 28 0.465 3.778 2.859 179 HA MET 28 HA MET 28 -2.355 4.126 2.494 180 1HB MET 28 1HB MET 28 -0.084 3.755 0.560 181 2HB MET 28 2HB MET 28 -1.766 3.626 0.039 182 1HG MET 28 1HG MET 28 -1.944 5.903 1.513 183 2HG MET 28 2HG MET 28 -0.271 6.027 0.982 184 1HE MET 28 1HE MET 28 -1.106 5.717 -3.034 185 2HE MET 28 2HE MET 28 0.251 5.819 -1.888 186 3HE MET 28 3HE MET 28 -0.800 4.380 -1.916 187 H LEU 29 H LEU 29 -0.386 1.176 2.376 188 HA LEU 29 HA LEU 29 -2.420 -0.566 1.312 189 1HB LEU 29 1HB LEU 29 -0.330 -1.365 1.350 190 2HB LEU 29 2HB LEU 29 0.000 -0.975 3.049 191 HG LEU 29 HG LEU 29 -1.493 -3.192 1.929 192 1HD1 LEU 29 1HD1 LEU 29 0.379 -4.591 2.490 193 2HD1 LEU 29 2HD1 LEU 29 0.967 -3.214 1.563 194 3HD1 LEU 29 3HD1 LEU 29 1.181 -3.236 3.322 195 1HD2 LEU 29 1HD2 LEU 29 -1.256 -4.273 4.247 196 2HD2 LEU 29 2HD2 LEU 29 -0.852 -2.671 4.862 197 3HD2 LEU 29 3HD2 LEU 29 -2.464 -3.011 4.156 198 H THR 30 H THR 30 -1.407 -0.209 4.683 199 HA THR 30 HA THR 30 -3.697 -1.544 5.681 200 HB THR 30 HB THR 30 -1.552 -0.735 6.874 201 HG1 THR 30 HG1 THR 30 -2.438 -1.452 8.695 202 1HG2 THR 30 1HG2 THR 30 -3.461 1.429 7.743 203 2HG2 THR 30 2HG2 THR 30 -1.849 1.097 8.421 204 3HG2 THR 30 3HG2 THR 30 -2.012 1.618 6.732 205 H CYS 31 H CYS 31 -3.332 1.986 5.009 206 HA CYS 31 HA CYS 31 -5.747 2.804 5.814 207 1HB CYS 31 1HB CYS 31 -4.383 4.551 4.953 208 2HB CYS 31 2HB CYS 31 -3.981 3.610 3.525 209 H ALA 32 H ALA 32 -4.971 1.799 2.441 210 HA ALA 32 HA ALA 32 -7.381 1.536 1.220 211 1HB ALA 32 1HB ALA 32 -6.367 -0.214 -0.120 212 2HB ALA 32 2HB ALA 32 -5.187 1.097 0.181 213 3HB ALA 32 3HB ALA 32 -5.081 -0.436 1.056 214 H LYS 33 H LYS 33 -5.823 -0.784 3.308 215 HA LYS 33 HA LYS 33 -7.612 -2.978 3.020 216 1HB LYS 33 1HB LYS 33 -5.317 -3.034 4.080 217 2HB LYS 33 2HB LYS 33 -6.069 -2.404 5.558 218 1HG LYS 33 1HG LYS 33 -7.596 -4.321 5.648 219 2HG LYS 33 2HG LYS 33 -6.909 -4.940 4.125 220 1HD LYS 33 1HD LYS 33 -4.856 -5.404 4.973 221 2HD LYS 33 2HD LYS 33 -5.065 -4.452 6.374 222 1HE LYS 33 1HE LYS 33 -6.814 -6.840 5.672 223 2HE LYS 33 2HE LYS 33 -5.355 -7.047 6.613 224 1HZ LYS 33 1HZ LYS 33 -6.380 -5.864 8.410 225 2HZ LYS 33 2HZ LYS 33 -7.628 -5.354 7.448 226 3HZ LYS 33 3HZ LYS 33 -7.496 -6.935 7.842 227 H HIS 34 H HIS 34 -7.474 -0.615 5.682 228 HA HIS 34 HA HIS 34 -10.075 -1.309 6.718 229 1HB HIS 34 1HB HIS 34 -7.820 0.423 7.442 230 2HB HIS 34 2HB HIS 34 -9.337 1.288 7.618 231 HD1 HIS 34 HD1 HIS 34 -10.476 0.891 9.895 232 HD2 HIS 34 HD2 HIS 34 -7.990 -2.260 8.639 233 HE1 HIS 34 HE1 HIS 34 -10.484 -0.844 11.778 234 H GLU 35 H GLU 35 -9.084 0.807 4.056 235 HA GLU 35 HA GLU 35 -11.469 2.428 4.250 236 1HB GLU 35 1HB GLU 35 -9.115 2.900 3.140 237 2HB GLU 35 2HB GLU 35 -9.845 2.112 1.760 238 1HG GLU 35 1HG GLU 35 -11.464 4.265 2.866 239 2HG GLU 35 2HG GLU 35 -9.902 4.814 2.382 240 H GLY 36 H GLY 36 -10.402 -0.194 1.997 241 1HA GLY 36 1HA GLY 36 -13.124 -1.300 1.860 242 2HA GLY 36 2HA GLY 36 -12.620 -0.411 0.426 243 H ASN 37 H ASN 37 -10.081 -2.213 2.189 244 HA ASN 37 HA ASN 37 -10.181 -4.292 0.007 245 1HB ASN 37 1HB ASN 37 -8.342 -2.343 -0.142 246 2HB ASN 37 2HB ASN 37 -7.547 -3.248 1.066 247 1HD2 ASN 37 1HD2 ASN 37 -6.384 -2.874 -1.480 248 2HD2 ASN 37 2HD2 ASN 37 -6.354 -4.475 -2.197 249 HA PRO 38 HA PRO 38 -10.084 -5.828 4.450 250 1HB PRO 38 1HB PRO 38 -12.108 -7.701 4.358 251 2HB PRO 38 2HB PRO 38 -12.372 -5.967 4.704 252 1HG PRO 38 1HG PRO 38 -12.606 -7.368 2.016 253 2HG PRO 38 2HG PRO 38 -13.813 -6.304 2.806 254 1HD PRO 38 1HD PRO 38 -12.127 -5.297 0.957 255 2HD PRO 38 2HD PRO 38 -12.448 -4.374 2.459 256 H ASP 39 H ASP 39 -10.063 -7.361 1.327 257 HA ASP 39 HA ASP 39 -8.919 -9.909 1.949 258 1HB ASP 39 1HB ASP 39 -9.683 -8.265 -0.366 259 2HB ASP 39 2HB ASP 39 -8.131 -9.013 -0.639 260 H LEU 40 H LEU 40 -7.496 -6.645 1.839 261 HA LEU 40 HA LEU 40 -4.851 -7.523 0.936 262 1HB LEU 40 1HB LEU 40 -5.451 -5.370 0.253 263 2HB LEU 40 2HB LEU 40 -6.237 -4.987 1.780 264 HG LEU 40 HG LEU 40 -4.260 -4.647 2.908 265 1HD1 LEU 40 1HD1 LEU 40 -2.456 -4.486 0.591 266 2HD1 LEU 40 2HD1 LEU 40 -2.223 -5.123 2.264 267 3HD1 LEU 40 3HD1 LEU 40 -2.933 -6.132 1.014 268 1HD2 LEU 40 1HD2 LEU 40 -3.513 -2.570 1.653 269 2HD2 LEU 40 2HD2 LEU 40 -4.474 -3.123 0.286 270 3HD2 LEU 40 3HD2 LEU 40 -5.254 -2.747 1.808 271 H VAL 41 H VAL 41 -3.060 -7.414 2.396 272 HA VAL 41 HA VAL 41 -3.575 -7.297 5.264 273 HB VAL 41 HB VAL 41 -2.421 -9.457 5.573 274 1HG1 VAL 41 1HG1 VAL 41 -4.907 -9.884 3.881 275 2HG1 VAL 41 2HG1 VAL 41 -4.263 -10.926 5.149 276 3HG1 VAL 41 3HG1 VAL 41 -4.927 -9.335 5.575 277 1HG2 VAL 41 1HG2 VAL 41 -1.297 -9.656 3.368 278 2HG2 VAL 41 2HG2 VAL 41 -2.229 -11.092 3.762 279 3HG2 VAL 41 3HG2 VAL 41 -2.882 -9.931 2.594 280 H GLN 42 H GLN 42 -1.555 -6.792 6.363 281 HA GLN 42 HA GLN 42 0.638 -5.811 4.689 282 1HB GLN 42 1HB GLN 42 0.049 -4.680 6.849 283 2HB GLN 42 2HB GLN 42 0.434 -6.166 7.703 284 1HG GLN 42 1HG GLN 42 2.390 -4.893 7.940 285 2HG GLN 42 2HG GLN 42 2.797 -6.009 6.647 286 1HE2 GLN 42 1HE2 GLN 42 4.303 -4.774 5.438 287 2HE2 GLN 42 2HE2 GLN 42 3.925 -3.204 4.808 288 H VAL 43 H VAL 43 1.115 -7.763 3.516 289 HA VAL 43 HA VAL 43 1.825 -10.219 4.631 290 HB VAL 43 HB VAL 43 3.467 -10.231 2.550 291 1HG1 VAL 43 1HG1 VAL 43 0.486 -10.145 2.088 292 2HG1 VAL 43 2HG1 VAL 43 1.733 -11.125 1.242 293 3HG1 VAL 43 3HG1 VAL 43 1.287 -11.510 2.889 294 1HG2 VAL 43 1HG2 VAL 43 3.256 -7.854 1.941 295 2HG2 VAL 43 2HG2 VAL 43 2.558 -8.874 0.683 296 3HG2 VAL 43 3HG2 VAL 43 1.493 -7.999 1.792 297 H HIS 44 H HIS 44 3.823 -7.354 3.834 298 HA HIS 44 HA HIS 44 5.603 -7.294 5.956 299 1HB HIS 44 1HB HIS 44 6.531 -9.368 5.426 300 2HB HIS 44 2HB HIS 44 6.307 -9.166 3.698 301 HD1 HIS 44 HD1 HIS 44 8.644 -7.521 6.400 302 HD2 HIS 44 HD2 HIS 44 8.506 -9.007 2.453 303 HE1 HIS 44 HE1 HIS 44 10.980 -7.217 5.404 304 H GLU 45 H GLU 45 7.662 -5.934 4.900 305 HA GLU 45 HA GLU 45 6.422 -3.822 3.245 306 1HB GLU 45 1HB GLU 45 8.229 -2.362 4.022 307 2HB GLU 45 2HB GLU 45 7.131 -2.899 5.267 308 1HG GLU 45 1HG GLU 45 8.876 -3.411 6.535 309 2HG GLU 45 2HG GLU 45 9.214 -4.767 5.476 310 H GLY 46 H GLY 46 8.865 -2.841 2.120 311 1HA GLY 46 1HA GLY 46 10.492 -3.327 0.582 312 2HA GLY 46 2HA GLY 46 10.239 -5.063 0.834 313 HA PRO 47 HA PRO 47 7.472 -3.396 -2.723 314 1HB PRO 47 1HB PRO 47 8.867 -2.405 -4.779 315 2HB PRO 47 2HB PRO 47 8.566 -1.460 -3.287 316 1HG PRO 47 1HG PRO 47 11.095 -3.039 -3.954 317 2HG PRO 47 2HG PRO 47 10.972 -1.316 -3.481 318 1HD PRO 47 1HD PRO 47 11.413 -3.305 -1.655 319 2HD PRO 47 2HD PRO 47 10.453 -1.864 -1.254 320 H CYS 48 H CYS 48 6.656 -5.156 -3.818 321 HA CYS 48 HA CYS 48 8.445 -7.364 -4.597 322 1HB CYS 48 1HB CYS 48 5.458 -6.937 -4.887 323 2HB CYS 48 2HB CYS 48 6.299 -8.280 -5.643 324 H ASP 49 H ASP 49 6.151 -5.254 -6.430 325 HA ASP 49 HA ASP 49 7.214 -5.922 -8.924 326 1HB ASP 49 1HB ASP 49 4.858 -5.098 -8.255 327 2HB ASP 49 2HB ASP 49 5.538 -3.474 -8.390 328 H GLU 50 H GLU 50 7.795 -3.756 -10.474 329 HA GLU 50 HA GLU 50 10.484 -3.605 -9.453 330 1HB GLU 50 1HB GLU 50 11.140 -2.644 -11.601 331 2HB GLU 50 2HB GLU 50 10.332 -4.204 -11.661 332 1HG GLU 50 1HG GLU 50 8.292 -3.194 -12.521 333 2HG GLU 50 2HG GLU 50 8.965 -1.568 -12.314 334 H HIS 51 H HIS 51 11.698 -2.092 -8.710 335 HA HIS 51 HA HIS 51 10.450 0.377 -7.803 336 1HB HIS 51 1HB HIS 51 11.622 -0.958 -6.174 337 2HB HIS 51 2HB HIS 51 13.095 -0.974 -7.172 338 HD1 HIS 51 HD1 HIS 51 14.792 0.713 -6.407 339 HD2 HIS 51 HD2 HIS 51 10.845 1.926 -5.861 340 HE1 HIS 51 HE1 HIS 51 14.877 2.950 -5.035 341 H ASP 52 H ASP 52 13.599 -0.444 -9.211 342 HA ASP 52 HA ASP 52 14.412 2.124 -9.789 343 1HB ASP 52 1HB ASP 52 15.445 -0.567 -10.776 344 2HB ASP 52 2HB ASP 52 16.305 0.974 -10.882 345 H HIS 53 H HIS 53 12.208 2.443 -11.041 346 HA HIS 53 HA HIS 53 12.006 1.781 -13.827 347 1HB HIS 53 1HB HIS 53 10.075 2.220 -12.390 348 2HB HIS 53 2HB HIS 53 10.620 3.874 -12.109 349 HD1 HIS 53 HD1 HIS 53 9.816 5.636 -13.813 350 HD2 HIS 53 HD2 HIS 53 9.348 1.666 -15.107 351 HE1 HIS 53 HE1 HIS 53 8.293 5.713 -15.887 352 H ASP 54 H ASP 54 14.329 2.398 -14.036 353 HA ASP 54 HA ASP 54 15.129 5.140 -14.383 354 1HB ASP 54 1HB ASP 54 16.582 3.161 -13.836 355 2HB ASP 54 2HB ASP 54 16.397 2.604 -15.498 356 H PHE 55 H PHE 55 13.550 2.818 -16.597 357 HA PHE 55 HA PHE 55 12.887 4.833 -18.393 358 1HB PHE 55 2HB PHE 55 15.351 3.744 -19.096 359 2HB PHE 55 1HB PHE 55 14.252 2.679 -19.948 360 HD1 PHE 55 HD1 PHE 55 15.449 6.144 -19.536 361 HD2 PHE 55 HD2 PHE 55 12.831 3.579 -21.786 362 HE1 PHE 55 HE1 PHE 55 15.202 7.920 -21.258 363 HE2 PHE 55 HE2 PHE 55 12.586 5.348 -23.523 364 HZ PHE 55 HZ PHE 55 13.773 7.522 -23.259 Start of MODEL 12 1 1H PHE 1 1H PHE 1 -15.853 4.162 5.932 2 2H PHE 1 2H PHE 1 -15.650 5.788 5.691 3 3H PHE 1 3H PHE 1 -16.345 4.858 4.520 4 HA PHE 1 HA PHE 1 -13.539 4.615 5.392 5 1HB PHE 1 2HB PHE 1 -13.453 3.247 3.269 6 2HB PHE 1 1HB PHE 1 -14.011 2.536 4.762 7 HD1 PHE 1 HD1 PHE 1 -14.984 3.573 1.342 8 HD2 PHE 1 HD2 PHE 1 -16.373 1.797 5.028 9 HE1 PHE 1 HE1 PHE 1 -17.076 2.865 0.224 10 HE2 PHE 1 HE2 PHE 1 -18.463 1.101 3.899 11 HZ PHE 1 HZ PHE 1 -18.825 1.636 1.499 12 H GLN 2 H GLN 2 -13.157 6.801 5.273 13 HA GLN 2 HA GLN 2 -11.528 6.841 3.121 14 1HB GLN 2 1HB GLN 2 -13.704 8.129 2.180 15 2HB GLN 2 2HB GLN 2 -13.078 9.437 3.184 16 1HG GLN 2 1HG GLN 2 -10.829 9.057 1.962 17 2HG GLN 2 2HG GLN 2 -11.715 7.979 0.881 18 1HE2 GLN 2 1HE2 GLN 2 -10.376 10.885 0.680 19 2HE2 GLN 2 2HE2 GLN 2 -11.648 11.747 -0.174 20 H GLY 3 H GLY 3 -9.840 8.450 3.749 21 1HA GLY 3 1HA GLY 3 -8.756 10.076 4.937 22 2HA GLY 3 2HA GLY 3 -10.314 10.522 5.628 23 H ASN 4 H ASN 4 -10.976 8.420 7.254 24 HA ASN 4 HA ASN 4 -9.206 8.671 9.506 25 1HB ASN 4 1HB ASN 4 -11.417 6.617 9.012 26 2HB ASN 4 2HB ASN 4 -10.570 6.849 10.535 27 1HD2 ASN 4 1HD2 ASN 4 -10.725 9.159 11.538 28 2HD2 ASN 4 2HD2 ASN 4 -12.257 9.967 11.256 29 HA PRO 5 HA PRO 5 -7.088 4.600 7.972 30 1HB PRO 5 1HB PRO 5 -7.506 4.084 5.298 31 2HB PRO 5 2HB PRO 5 -8.292 3.188 6.638 32 1HG PRO 5 1HG PRO 5 -9.347 5.374 4.867 33 2HG PRO 5 2HG PRO 5 -10.175 3.906 5.461 34 1HD PRO 5 1HD PRO 5 -10.565 6.336 6.630 35 2HD PRO 5 2HD PRO 5 -10.541 4.843 7.593 36 H CYS 6 H CYS 6 -7.941 6.768 5.232 37 HA CYS 6 HA CYS 6 -5.114 6.836 4.555 38 1HB CYS 6 1HB CYS 6 -7.559 7.740 3.030 39 2HB CYS 6 2HB CYS 6 -5.918 7.651 2.400 40 H GLU 7 H GLU 7 -4.590 8.174 6.449 41 HA GLU 7 HA GLU 7 -3.876 10.665 5.143 42 1HB GLU 7 1HB GLU 7 -5.728 10.974 7.121 43 2HB GLU 7 2HB GLU 7 -4.273 10.917 8.114 44 1HG GLU 7 1HG GLU 7 -4.938 12.838 5.840 45 2HG GLU 7 2HG GLU 7 -4.802 13.224 7.553 46 H CYS 8 H CYS 8 -1.630 10.914 5.393 47 HA CYS 8 HA CYS 8 0.078 9.803 7.248 48 1HB CYS 8 1HB CYS 8 -1.027 7.723 5.549 49 2HB CYS 8 2HB CYS 8 0.678 7.890 5.173 50 HA PRO 9 HA PRO 9 2.725 12.128 4.654 51 1HB PRO 9 1HB PRO 9 5.247 11.120 4.813 52 2HB PRO 9 2HB PRO 9 4.408 11.788 6.249 53 1HG PRO 9 1HG PRO 9 4.627 8.875 5.410 54 2HG PRO 9 2HG PRO 9 4.958 9.588 7.021 55 1HD PRO 9 1HD PRO 9 2.576 8.428 6.360 56 2HD PRO 9 2HD PRO 9 2.680 9.809 7.486 57 H ARG 10 H ARG 10 3.742 12.279 2.580 58 HA ARG 10 HA ARG 10 3.281 10.001 0.745 59 1HB ARG 10 1HB ARG 10 4.312 12.840 0.286 60 2HB ARG 10 2HB ARG 10 4.000 11.653 -0.989 61 1HG ARG 10 1HG ARG 10 1.621 11.581 -0.439 62 2HG ARG 10 2HG ARG 10 1.862 12.652 0.948 63 1HD ARG 10 1HD ARG 10 2.635 14.462 -0.591 64 2HD ARG 10 2HD ARG 10 2.338 13.392 -1.963 65 HE ARG 10 HE ARG 10 0.109 13.776 -1.825 66 1HH1 ARG 10 2HH2 ARG 10 1.521 14.941 1.201 67 2HH1 ARG 10 1HH2 ARG 10 0.052 15.608 1.822 68 1HH2 ARG 10 2HH1 ARG 10 -1.858 14.699 -1.034 69 2HH2 ARG 10 1HH1 ARG 10 -1.896 15.485 0.500 70 H ALA 11 H ALA 11 5.057 9.350 2.749 71 HA ALA 11 HA ALA 11 7.736 9.405 1.940 72 1HB ALA 11 1HB ALA 11 7.076 9.097 4.303 73 2HB ALA 11 2HB ALA 11 6.179 7.624 3.864 74 3HB ALA 11 3HB ALA 11 7.948 7.664 3.718 75 H LEU 12 H LEU 12 8.562 8.216 0.283 76 HA LEU 12 HA LEU 12 7.038 6.229 -1.127 77 1HB LEU 12 1HB LEU 12 9.719 7.625 -1.332 78 2HB LEU 12 2HB LEU 12 9.423 6.231 -2.320 79 HG LEU 12 HG LEU 12 9.032 8.435 -3.364 80 1HD1 LEU 12 1HD1 LEU 12 8.215 6.331 -4.361 81 2HD1 LEU 12 2HD1 LEU 12 6.703 6.457 -3.431 82 3HD1 LEU 12 3HD1 LEU 12 7.090 7.652 -4.689 83 1HD2 LEU 12 1HD2 LEU 12 6.905 9.574 -3.167 84 2HD2 LEU 12 2HD2 LEU 12 6.416 8.507 -1.835 85 3HD2 LEU 12 3HD2 LEU 12 7.797 9.619 -1.647 86 H HIS 13 H HIS 13 7.026 5.036 1.177 87 HA HIS 13 HA HIS 13 9.196 2.989 1.344 88 1HB HIS 13 1HB HIS 13 6.665 3.482 2.921 89 2HB HIS 13 2HB HIS 13 7.347 1.865 2.825 90 HD1 HIS 13 HD1 HIS 13 8.461 1.381 5.034 91 HD2 HIS 13 HD2 HIS 13 9.238 5.242 3.455 92 HE1 HIS 13 HE1 HIS 13 10.128 2.522 6.607 93 H ARG 14 H ARG 14 9.014 2.519 -0.968 94 HA ARG 14 HA ARG 14 6.588 1.453 -2.096 95 1HB ARG 14 1HB ARG 14 9.526 1.420 -2.817 96 2HB ARG 14 2HB ARG 14 8.413 0.439 -3.736 97 1HG ARG 14 1HG ARG 14 7.928 3.432 -3.191 98 2HG ARG 14 2HG ARG 14 8.828 2.861 -4.578 99 1HD ARG 14 1HD ARG 14 5.888 2.292 -3.979 100 2HD ARG 14 2HD ARG 14 6.562 3.299 -5.281 101 HE ARG 14 HE ARG 14 7.536 0.582 -5.212 102 1HH1 ARG 14 2HH2 ARG 14 4.650 2.254 -6.370 103 2HH1 ARG 14 1HH2 ARG 14 4.580 1.339 -7.855 104 1HH2 ARG 14 2HH1 ARG 14 7.751 -0.039 -7.452 105 2HH2 ARG 14 1HH1 ARG 14 6.305 -0.348 -8.335 106 H VAL 15 H VAL 15 5.666 0.011 -0.699 107 HA VAL 15 HA VAL 15 7.123 -2.475 0.016 108 HB VAL 15 HB VAL 15 5.439 -2.826 1.656 109 1HG1 VAL 15 1HG1 VAL 15 6.491 -0.005 1.894 110 2HG1 VAL 15 2HG1 VAL 15 6.132 -1.134 3.200 111 3HG1 VAL 15 3HG1 VAL 15 7.487 -1.433 2.093 112 1HG2 VAL 15 1HG2 VAL 15 4.232 -0.121 0.850 113 2HG2 VAL 15 2HG2 VAL 15 3.458 -1.708 0.614 114 3HG2 VAL 15 3HG2 VAL 15 3.764 -1.128 2.236 115 H CYS 16 H CYS 16 6.157 -4.581 -0.301 116 HA CYS 16 HA CYS 16 4.114 -4.696 -2.417 117 1HB CYS 16 1HB CYS 16 6.073 -6.225 -2.303 118 2HB CYS 16 2HB CYS 16 5.463 -6.910 -0.880 119 H GLY 17 H GLY 17 1.905 -4.825 -1.963 120 1HA GLY 17 1HA GLY 17 1.136 -5.865 0.726 121 2HA GLY 17 2HA GLY 17 0.054 -5.087 -0.437 122 H SER 18 H SER 18 -0.220 -7.604 0.692 123 HA SER 18 HA SER 18 0.458 -9.799 -0.060 124 1HB SER 18 1HB SER 18 -1.787 -10.680 0.380 125 2HB SER 18 2HB SER 18 -1.373 -9.304 1.338 126 HG SER 18 HG SER 18 -3.222 -9.095 -0.892 127 H ASP 19 H ASP 19 -1.775 -8.405 -2.332 128 HA ASP 19 HA ASP 19 -1.770 -10.636 -4.060 129 1HB ASP 19 1HB ASP 19 -2.870 -7.805 -4.166 130 2HB ASP 19 2HB ASP 19 -3.285 -9.039 -5.356 131 H GLY 20 H GLY 20 0.912 -9.478 -3.729 132 1HA GLY 20 1HA GLY 20 2.806 -8.884 -4.930 133 2HA GLY 20 2HA GLY 20 1.913 -9.092 -6.439 134 H ASN 21 H ASN 21 0.111 -7.139 -4.550 135 HA ASN 21 HA ASN 21 0.211 -5.003 -6.336 136 1HB ASN 21 1HB ASN 21 -1.723 -6.184 -5.139 137 2HB ASN 21 2HB ASN 21 -1.327 -5.250 -3.710 138 1HD2 ASN 21 1HD2 ASN 21 -2.730 -5.248 -6.955 139 2HD2 ASN 21 2HD2 ASN 21 -3.468 -3.667 -6.799 140 H THR 22 H THR 22 2.330 -3.980 -6.059 141 HA THR 22 HA THR 22 3.337 -3.294 -3.554 142 HB THR 22 HB THR 22 4.080 -2.133 -6.233 143 HG1 THR 22 HG1 THR 22 4.285 -4.432 -5.942 144 1HG2 THR 22 1HG2 THR 22 4.935 -0.750 -4.260 145 2HG2 THR 22 2HG2 THR 22 5.713 -2.217 -3.651 146 3HG2 THR 22 3HG2 THR 22 6.219 -1.546 -5.185 147 H TYR 23 H TYR 23 3.310 -1.227 -2.373 148 HA TYR 23 HA TYR 23 1.432 0.881 -3.285 149 1HB TYR 23 1HB TYR 23 1.775 -0.371 -0.520 150 2HB TYR 23 2HB TYR 23 1.059 1.199 -0.773 151 HD1 TYR 23 HD1 TYR 23 0.638 -2.418 -1.378 152 HD2 TYR 23 HD2 TYR 23 -1.234 1.464 -1.566 153 HE1 TYR 23 HE1 TYR 23 -1.516 -3.488 -1.931 154 HE2 TYR 23 HE2 TYR 23 -3.407 0.391 -2.100 155 HH TYR 23 HH TYR 23 -3.415 -2.525 -3.465 156 H SER 24 H SER 24 2.134 2.953 -2.790 157 HA SER 24 HA SER 24 4.803 3.566 -2.523 158 1HB SER 24 1HB SER 24 2.498 5.385 -1.760 159 2HB SER 24 2HB SER 24 4.074 5.835 -2.444 160 HG SER 24 HG SER 24 2.539 5.814 -4.081 161 H ASN 25 H ASN 25 2.669 2.752 0.157 162 HA ASN 25 HA ASN 25 4.815 2.572 1.880 163 1HB ASN 25 1HB ASN 25 4.099 4.119 3.718 164 2HB ASN 25 2HB ASN 25 4.951 4.809 2.368 165 1HD2 ASN 25 1HD2 ASN 25 4.197 6.683 1.678 166 2HD2 ASN 25 2HD2 ASN 25 2.651 7.373 2.186 167 HA PRO 26 HA PRO 26 2.095 -0.411 3.416 168 1HB PRO 26 1HB PRO 26 2.807 -0.850 5.993 169 2HB PRO 26 2HB PRO 26 3.799 -1.333 4.585 170 1HG PRO 26 1HG PRO 26 4.087 1.154 6.292 171 2HG PRO 26 2HG PRO 26 5.362 0.017 5.762 172 1HD PRO 26 1HD PRO 26 4.897 2.356 4.481 173 2HD PRO 26 2HD PRO 26 5.358 0.903 3.576 174 H CYS 27 H CYS 27 2.301 2.707 5.002 175 HA CYS 27 HA CYS 27 -0.081 2.585 6.575 176 1HB CYS 27 1HB CYS 27 1.702 4.413 6.653 177 2HB CYS 27 2HB CYS 27 0.970 5.072 5.192 178 H MET 28 H MET 28 0.453 3.954 3.230 179 HA MET 28 HA MET 28 -2.310 4.247 2.740 180 1HB MET 28 1HB MET 28 0.014 3.928 0.802 181 2HB MET 28 2HB MET 28 -1.622 4.147 0.274 182 1HG MET 28 1HG MET 28 -0.464 6.049 2.331 183 2HG MET 28 2HG MET 28 0.011 6.205 0.646 184 1HE MET 28 1HE MET 28 -3.084 7.184 -1.258 185 2HE MET 28 2HE MET 28 -1.432 6.512 -1.259 186 3HE MET 28 3HE MET 28 -2.823 5.460 -0.919 187 H LEU 29 H LEU 29 -0.315 1.329 2.202 188 HA LEU 29 HA LEU 29 -2.342 -0.341 1.048 189 1HB LEU 29 1HB LEU 29 -0.222 -1.139 1.164 190 2HB LEU 29 2HB LEU 29 -0.042 -0.860 2.918 191 HG LEU 29 HG LEU 29 -1.349 -3.034 1.521 192 1HD1 LEU 29 1HD1 LEU 29 1.111 -3.003 1.394 193 2HD1 LEU 29 2HD1 LEU 29 1.189 -3.000 3.171 194 3HD1 LEU 29 3HD1 LEU 29 0.494 -4.383 2.292 195 1HD2 LEU 29 1HD2 LEU 29 -0.982 -2.563 4.527 196 2HD2 LEU 29 2HD2 LEU 29 -2.524 -2.871 3.676 197 3HD2 LEU 29 3HD2 LEU 29 -1.348 -4.146 3.847 198 H THR 30 H THR 30 -1.442 -0.118 4.494 199 HA THR 30 HA THR 30 -3.771 -1.548 5.258 200 HB THR 30 HB THR 30 -1.576 -0.864 6.567 201 HG1 THR 30 HG1 THR 30 -2.624 -1.714 8.394 202 1HG2 THR 30 1HG2 THR 30 -2.021 0.585 8.426 203 2HG2 THR 30 2HG2 THR 30 -2.263 1.450 6.902 204 3HG2 THR 30 3HG2 THR 30 -3.678 0.905 7.827 205 H CYS 31 H CYS 31 -3.379 1.938 4.763 206 HA CYS 31 HA CYS 31 -5.744 2.778 5.833 207 1HB CYS 31 1HB CYS 31 -5.137 4.780 5.026 208 2HB CYS 31 2HB CYS 31 -3.693 4.037 4.558 209 H ALA 32 H ALA 32 -5.021 1.975 2.434 210 HA ALA 32 HA ALA 32 -7.519 1.800 1.234 211 1HB ALA 32 1HB ALA 32 -5.181 -0.064 0.817 212 2HB ALA 32 2HB ALA 32 -6.524 0.254 -0.291 213 3HB ALA 32 3HB ALA 32 -5.362 1.561 0.115 214 H LYS 33 H LYS 33 -5.826 -0.680 3.032 215 HA LYS 33 HA LYS 33 -7.566 -2.874 2.760 216 1HB LYS 33 1HB LYS 33 -5.238 -2.856 3.687 217 2HB LYS 33 2HB LYS 33 -5.885 -2.138 5.138 218 1HG LYS 33 1HG LYS 33 -7.313 -4.054 5.538 219 2HG LYS 33 2HG LYS 33 -6.692 -4.845 4.075 220 1HD LYS 33 1HD LYS 33 -4.522 -5.040 4.884 221 2HD LYS 33 2HD LYS 33 -4.721 -3.864 6.095 222 1HE LYS 33 1HE LYS 33 -6.352 -6.417 6.001 223 2HE LYS 33 2HE LYS 33 -4.791 -6.340 6.813 224 1HZ LYS 33 1HZ LYS 33 -6.566 -5.994 8.409 225 2HZ LYS 33 2HZ LYS 33 -5.786 -4.547 8.254 226 3HZ LYS 33 3HZ LYS 33 -7.203 -4.769 7.522 227 H HIS 34 H HIS 34 -7.393 -0.605 5.450 228 HA HIS 34 HA HIS 34 -9.880 -1.530 6.624 229 1HB HIS 34 1HB HIS 34 -7.831 0.656 7.124 230 2HB HIS 34 2HB HIS 34 -9.361 0.636 7.940 231 HD1 HIS 34 HD1 HIS 34 -9.456 -1.137 10.017 232 HD2 HIS 34 HD2 HIS 34 -6.322 -1.787 7.286 233 HE1 HIS 34 HE1 HIS 34 -8.111 -3.135 10.889 234 H GLU 35 H GLU 35 -9.014 0.772 4.263 235 HA GLU 35 HA GLU 35 -11.550 2.258 4.397 236 1HB GLU 35 1HB GLU 35 -9.247 2.906 3.255 237 2HB GLU 35 2HB GLU 35 -9.979 2.218 1.828 238 1HG GLU 35 1HG GLU 35 -11.492 4.293 3.423 239 2HG GLU 35 2HG GLU 35 -10.060 4.789 2.556 240 H GLY 36 H GLY 36 -10.434 -0.008 1.808 241 1HA GLY 36 1HA GLY 36 -13.111 -1.278 1.727 242 2HA GLY 36 2HA GLY 36 -12.613 -0.327 0.327 243 H ASN 37 H ASN 37 -10.150 -2.174 2.119 244 HA ASN 37 HA ASN 37 -10.248 -4.361 0.080 245 1HB ASN 37 1HB ASN 37 -8.343 -2.351 -0.172 246 2HB ASN 37 2HB ASN 37 -7.521 -3.370 0.896 247 1HD2 ASN 37 1HD2 ASN 37 -6.386 -2.946 -1.484 248 2HD2 ASN 37 2HD2 ASN 37 -6.417 -4.486 -2.317 249 HA PRO 38 HA PRO 38 -9.839 -5.316 4.721 250 1HB PRO 38 1HB PRO 38 -11.812 -7.254 4.984 251 2HB PRO 38 2HB PRO 38 -12.071 -5.497 5.204 252 1HG PRO 38 1HG PRO 38 -12.583 -7.171 2.729 253 2HG PRO 38 2HG PRO 38 -13.657 -5.952 3.482 254 1HD PRO 38 1HD PRO 38 -12.112 -5.336 1.337 255 2HD PRO 38 2HD PRO 38 -12.335 -4.156 2.669 256 H ASP 39 H ASP 39 -10.072 -7.293 1.912 257 HA ASP 39 HA ASP 39 -8.878 -9.733 2.463 258 1HB ASP 39 1HB ASP 39 -8.933 -7.802 0.095 259 2HB ASP 39 2HB ASP 39 -8.418 -9.466 -0.025 260 H LEU 40 H LEU 40 -7.411 -6.554 1.995 261 HA LEU 40 HA LEU 40 -4.770 -7.464 1.060 262 1HB LEU 40 1HB LEU 40 -5.585 -5.298 0.315 263 2HB LEU 40 2HB LEU 40 -6.098 -4.879 1.945 264 HG LEU 40 HG LEU 40 -4.046 -4.463 2.718 265 1HD1 LEU 40 1HD1 LEU 40 -2.459 -4.321 0.277 266 2HD1 LEU 40 2HD1 LEU 40 -2.086 -4.990 1.907 267 3HD1 LEU 40 3HD1 LEU 40 -2.938 -5.963 0.701 268 1HD2 LEU 40 1HD2 LEU 40 -3.420 -2.415 1.366 269 2HD2 LEU 40 2HD2 LEU 40 -4.374 -3.039 0.027 270 3HD2 LEU 40 3HD2 LEU 40 -5.178 -2.572 1.511 271 H VAL 41 H VAL 41 -2.893 -7.409 2.212 272 HA VAL 41 HA VAL 41 -2.971 -6.758 5.042 273 HB VAL 41 HB VAL 41 -1.806 -8.820 5.605 274 1HG1 VAL 41 1HG1 VAL 41 -4.485 -9.512 4.409 275 2HG1 VAL 41 2HG1 VAL 41 -3.664 -10.285 5.773 276 3HG1 VAL 41 3HG1 VAL 41 -4.255 -8.612 5.942 277 1HG2 VAL 41 1HG2 VAL 41 -2.646 -9.929 2.917 278 2HG2 VAL 41 2HG2 VAL 41 -0.969 -9.545 3.440 279 3HG2 VAL 41 3HG2 VAL 41 -1.873 -10.824 4.230 280 H GLN 42 H GLN 42 -0.897 -6.244 5.843 281 HA GLN 42 HA GLN 42 1.177 -5.661 3.850 282 1HB GLN 42 1HB GLN 42 0.778 -4.057 5.693 283 2HB GLN 42 2HB GLN 42 1.200 -5.304 6.868 284 1HG GLN 42 1HG GLN 42 3.317 -5.233 4.901 285 2HG GLN 42 2HG GLN 42 2.945 -3.567 5.280 286 1HE2 GLN 42 1HE2 GLN 42 3.350 -6.725 6.992 287 2HE2 GLN 42 2HE2 GLN 42 4.376 -6.049 8.273 288 H VAL 43 H VAL 43 1.392 -7.719 3.072 289 HA VAL 43 HA VAL 43 2.079 -10.063 4.371 290 HB VAL 43 HB VAL 43 3.517 -10.420 2.189 291 1HG1 VAL 43 1HG1 VAL 43 1.369 -11.475 2.777 292 2HG1 VAL 43 2HG1 VAL 43 0.529 -10.083 2.059 293 3HG1 VAL 43 3HG1 VAL 43 1.571 -11.150 1.061 294 1HG2 VAL 43 1HG2 VAL 43 1.746 -8.045 1.409 295 2HG2 VAL 43 2HG2 VAL 43 3.514 -8.042 1.456 296 3HG2 VAL 43 3HG2 VAL 43 2.660 -9.071 0.293 297 H HIS 44 H HIS 44 4.061 -7.165 3.551 298 HA HIS 44 HA HIS 44 5.981 -7.440 5.537 299 1HB HIS 44 1HB HIS 44 7.888 -7.802 3.796 300 2HB HIS 44 2HB HIS 44 7.076 -9.190 4.470 301 HD1 HIS 44 HD1 HIS 44 5.980 -10.806 2.791 302 HD2 HIS 44 HD2 HIS 44 7.105 -7.102 1.143 303 HE1 HIS 44 HE1 HIS 44 5.686 -11.008 0.234 304 H GLU 45 H GLU 45 7.787 -5.773 4.891 305 HA GLU 45 HA GLU 45 6.700 -3.563 3.245 306 1HB GLU 45 1HB GLU 45 9.077 -3.714 5.150 307 2HB GLU 45 2HB GLU 45 8.774 -2.388 4.022 308 1HG GLU 45 1HG GLU 45 6.370 -2.382 5.254 309 2HG GLU 45 2HG GLU 45 7.328 -3.091 6.548 310 H GLY 46 H GLY 46 8.800 -2.698 1.880 311 1HA GLY 46 1HA GLY 46 10.353 -3.078 0.249 312 2HA GLY 46 2HA GLY 46 10.509 -4.768 0.744 313 HA PRO 47 HA PRO 47 7.208 -3.943 -2.657 314 1HB PRO 47 1HB PRO 47 8.308 -3.177 -4.965 315 2HB PRO 47 2HB PRO 47 8.183 -2.054 -3.599 316 1HG PRO 47 1HG PRO 47 10.615 -3.711 -4.381 317 2HG PRO 47 2HG PRO 47 10.545 -1.952 -4.046 318 1HD PRO 47 1HD PRO 47 11.235 -3.825 -2.130 319 2HD PRO 47 2HD PRO 47 10.392 -2.318 -1.727 320 H CYS 48 H CYS 48 6.316 -5.386 -4.125 321 HA CYS 48 HA CYS 48 7.936 -7.742 -4.937 322 1HB CYS 48 1HB CYS 48 5.037 -6.950 -5.377 323 2HB CYS 48 2HB CYS 48 5.794 -8.353 -6.097 324 H ASP 49 H ASP 49 6.566 -4.774 -6.344 325 HA ASP 49 HA ASP 49 7.468 -5.186 -8.955 326 1HB ASP 49 1HB ASP 49 5.676 -3.616 -8.214 327 2HB ASP 49 2HB ASP 49 6.896 -2.654 -7.389 328 H GLU 50 H GLU 50 9.205 -3.653 -9.801 329 HA GLU 50 HA GLU 50 11.339 -2.756 -8.027 330 1HB GLU 50 1HB GLU 50 11.728 -5.271 -8.323 331 2HB GLU 50 2HB GLU 50 12.052 -4.950 -10.023 332 1HG GLU 50 1HG GLU 50 14.005 -3.525 -9.332 333 2HG GLU 50 2HG GLU 50 13.601 -3.816 -7.641 334 H HIS 51 H HIS 51 9.403 -2.251 -10.701 335 HA HIS 51 HA HIS 51 11.428 -1.445 -12.614 336 1HB HIS 51 1HB HIS 51 9.193 -2.461 -13.146 337 2HB HIS 51 2HB HIS 51 8.417 -0.987 -12.568 338 HD1 HIS 51 HD1 HIS 51 7.866 0.605 -14.534 339 HD2 HIS 51 HD2 HIS 51 11.227 -1.837 -15.203 340 HE1 HIS 51 HE1 HIS 51 8.708 1.136 -16.900 341 H ASP 52 H ASP 52 9.774 0.223 -9.940 342 HA ASP 52 HA ASP 52 9.904 2.776 -11.066 343 1HB ASP 52 1HB ASP 52 9.182 3.530 -8.860 344 2HB ASP 52 2HB ASP 52 8.205 2.192 -9.447 345 H HIS 53 H HIS 53 11.511 4.305 -10.922 346 HA HIS 53 HA HIS 53 13.239 4.476 -8.633 347 1HB HIS 53 1HB HIS 53 14.377 3.440 -11.160 348 2HB HIS 53 2HB HIS 53 15.191 4.891 -10.611 349 HD1 HIS 53 HD1 HIS 53 13.939 1.871 -8.567 350 HD2 HIS 53 HD2 HIS 53 17.314 4.280 -9.290 351 HE1 HIS 53 HE1 HIS 53 15.810 1.038 -6.977 352 H ASP 54 H ASP 54 11.233 6.011 -8.911 353 HA ASP 54 HA ASP 54 11.874 8.412 -10.515 354 1HB ASP 54 1HB ASP 54 9.512 7.346 -10.263 355 2HB ASP 54 2HB ASP 54 9.499 8.087 -8.663 356 H PHE 55 H PHE 55 11.399 10.487 -9.183 357 HA PHE 55 HA PHE 55 13.403 10.671 -7.037 358 1HB PHE 55 2HB PHE 55 11.593 12.747 -8.342 359 2HB PHE 55 1HB PHE 55 12.848 13.101 -7.164 360 HD1 PHE 55 HD1 PHE 55 15.258 12.794 -7.727 361 HD2 PHE 55 HD2 PHE 55 12.167 12.240 -10.679 362 HE1 PHE 55 HE1 PHE 55 16.958 12.944 -9.534 363 HE2 PHE 55 HE2 PHE 55 13.863 12.392 -12.482 364 HZ PHE 55 HZ PHE 55 16.263 12.746 -11.915 Start of MODEL 13 1 1H PHE 1 1H PHE 1 -15.329 6.147 3.661 2 2H PHE 1 2H PHE 1 -15.369 5.425 5.139 3 3H PHE 1 3H PHE 1 -14.630 6.896 4.954 4 HA PHE 1 HA PHE 1 -12.922 5.155 5.074 5 1HB PHE 1 2HB PHE 1 -13.516 3.825 2.590 6 2HB PHE 1 1HB PHE 1 -13.143 3.248 4.193 7 HD1 PHE 1 HD1 PHE 1 -14.827 2.432 5.731 8 HD2 PHE 1 HD2 PHE 1 -15.943 4.195 1.948 9 HE1 PHE 1 HE1 PHE 1 -17.186 1.773 6.112 10 HE2 PHE 1 HE2 PHE 1 -18.302 3.536 2.346 11 HZ PHE 1 HZ PHE 1 -18.931 2.342 4.433 12 H GLN 2 H GLN 2 -11.697 6.980 4.804 13 HA GLN 2 HA GLN 2 -10.091 6.882 2.692 14 1HB GLN 2 1HB GLN 2 -12.291 8.676 1.966 15 2HB GLN 2 2HB GLN 2 -10.823 9.608 2.089 16 1HG GLN 2 1HG GLN 2 -9.930 8.770 0.225 17 2HG GLN 2 2HG GLN 2 -10.327 7.110 0.627 18 1HE2 GLN 2 1HE2 GLN 2 -11.750 6.123 -0.722 19 2HE2 GLN 2 2HE2 GLN 2 -12.941 6.985 -1.716 20 H GLY 3 H GLY 3 -11.340 9.725 4.209 21 1HA GLY 3 1HA GLY 3 -8.789 10.617 5.292 22 2HA GLY 3 2HA GLY 3 -10.350 11.438 5.458 23 H ASN 4 H ASN 4 -9.060 8.302 6.444 24 HA ASN 4 HA ASN 4 -8.892 8.854 9.225 25 1HB ASN 4 1HB ASN 4 -11.482 7.762 8.375 26 2HB ASN 4 2HB ASN 4 -10.607 6.588 9.362 27 1HD2 ASN 4 1HD2 ASN 4 -10.895 10.223 9.470 28 2HD2 ASN 4 2HD2 ASN 4 -11.325 10.224 11.184 29 HA PRO 5 HA PRO 5 -7.166 4.525 7.924 30 1HB PRO 5 1HB PRO 5 -7.440 4.006 5.199 31 2HB PRO 5 2HB PRO 5 -8.364 3.230 6.522 32 1HG PRO 5 1HG PRO 5 -9.084 5.417 4.636 33 2HG PRO 5 2HG PRO 5 -10.103 4.092 5.256 34 1HD PRO 5 1HD PRO 5 -10.287 6.596 6.330 35 2HD PRO 5 2HD PRO 5 -10.417 5.150 7.355 36 H CYS 6 H CYS 6 -7.300 7.151 5.385 37 HA CYS 6 HA CYS 6 -4.321 7.124 5.332 38 1HB CYS 6 1HB CYS 6 -6.444 8.181 3.466 39 2HB CYS 6 2HB CYS 6 -4.814 8.828 3.450 40 H GLU 7 H GLU 7 -3.786 8.200 7.217 41 HA GLU 7 HA GLU 7 -3.919 11.086 6.738 42 1HB GLU 7 1HB GLU 7 -5.548 10.600 8.586 43 2HB GLU 7 2HB GLU 7 -4.209 9.996 9.569 44 1HG GLU 7 1HG GLU 7 -3.094 12.204 9.423 45 2HG GLU 7 2HG GLU 7 -4.336 12.781 8.310 46 H CYS 8 H CYS 8 -1.931 10.547 5.628 47 HA CYS 8 HA CYS 8 0.409 9.967 7.266 48 1HB CYS 8 1HB CYS 8 -1.126 7.924 5.790 49 2HB CYS 8 2HB CYS 8 0.531 8.018 5.223 50 HA PRO 9 HA PRO 9 2.299 12.190 3.996 51 1HB PRO 9 1HB PRO 9 4.862 11.282 3.862 52 2HB PRO 9 2HB PRO 9 4.204 12.035 5.349 53 1HG PRO 9 1HG PRO 9 4.437 9.074 4.715 54 2HG PRO 9 2HG PRO 9 4.975 9.936 6.195 55 1HD PRO 9 1HD PRO 9 2.572 8.637 5.993 56 2HD PRO 9 2HD PRO 9 2.773 10.106 6.988 57 H ARG 10 H ARG 10 3.159 12.210 1.835 58 HA ARG 10 HA ARG 10 2.547 9.940 0.082 59 1HB ARG 10 1HB ARG 10 3.742 12.709 -0.379 60 2HB ARG 10 2HB ARG 10 3.545 11.511 -1.664 61 1HG ARG 10 1HG ARG 10 1.129 11.458 -1.358 62 2HG ARG 10 2HG ARG 10 1.240 12.585 -0.001 63 1HD ARG 10 1HD ARG 10 0.536 13.748 -2.018 64 2HD ARG 10 2HD ARG 10 2.091 14.354 -1.473 65 HE ARG 10 HE ARG 10 1.511 12.664 -3.845 66 1HH1 ARG 10 2HH2 ARG 10 3.950 14.517 -2.081 67 2HH1 ARG 10 1HH2 ARG 10 5.080 14.583 -3.387 68 1HH2 ARG 10 2HH1 ARG 10 3.002 12.742 -5.597 69 2HH2 ARG 10 1HH1 ARG 10 4.517 13.544 -5.426 70 H ALA 11 H ALA 11 4.328 9.052 1.994 71 HA ALA 11 HA ALA 11 7.015 9.281 1.266 72 1HB ALA 11 1HB ALA 11 5.519 7.207 2.922 73 2HB ALA 11 2HB ALA 11 7.287 7.274 2.786 74 3HB ALA 11 3HB ALA 11 6.411 8.624 3.522 75 H LEU 12 H LEU 12 8.162 8.278 -0.334 76 HA LEU 12 HA LEU 12 7.145 6.033 -1.904 77 1HB LEU 12 1HB LEU 12 9.510 7.950 -1.823 78 2HB LEU 12 2HB LEU 12 9.617 6.514 -2.794 79 HG LEU 12 HG LEU 12 8.949 8.617 -3.915 80 1HD1 LEU 12 1HD1 LEU 12 7.451 7.450 -5.510 81 2HD1 LEU 12 2HD1 LEU 12 8.735 6.369 -4.955 82 3HD1 LEU 12 3HD1 LEU 12 7.094 6.215 -4.286 83 1HD2 LEU 12 1HD2 LEU 12 7.243 9.504 -2.428 84 2HD2 LEU 12 2HD2 LEU 12 6.649 9.311 -4.081 85 3HD2 LEU 12 3HD2 LEU 12 6.165 8.150 -2.838 86 H HIS 13 H HIS 13 7.233 5.175 0.705 87 HA HIS 13 HA HIS 13 9.839 3.774 1.142 88 1HB HIS 13 1HB HIS 13 8.849 5.221 2.994 89 2HB HIS 13 2HB HIS 13 7.552 4.036 3.134 90 HD1 HIS 13 HD1 HIS 13 8.467 1.424 4.111 91 HD2 HIS 13 HD2 HIS 13 11.210 4.687 4.020 92 HE1 HIS 13 HE1 HIS 13 10.453 0.729 5.378 93 H ARG 14 H ARG 14 8.949 2.745 -0.903 94 HA ARG 14 HA ARG 14 6.434 1.672 -1.114 95 1HB ARG 14 1HB ARG 14 8.989 0.861 -2.539 96 2HB ARG 14 2HB ARG 14 7.383 0.245 -2.974 97 1HG ARG 14 1HG ARG 14 6.559 2.403 -3.560 98 2HG ARG 14 2HG ARG 14 8.007 3.215 -2.940 99 1HD ARG 14 1HD ARG 14 7.958 3.010 -5.422 100 2HD ARG 14 2HD ARG 14 9.386 2.265 -4.676 101 HE ARG 14 HE ARG 14 7.793 0.140 -4.796 102 1HH1 ARG 14 2HH2 ARG 14 8.327 2.549 -7.402 103 2HH1 ARG 14 1HH2 ARG 14 8.173 1.363 -8.664 104 1HH2 ARG 14 2HH1 ARG 14 8.011 -1.423 -6.639 105 2HH2 ARG 14 1HH1 ARG 14 7.577 -0.820 -8.191 106 H VAL 15 H VAL 15 5.361 -0.272 -0.959 107 HA VAL 15 HA VAL 15 6.783 -2.576 0.209 108 HB VAL 15 HB VAL 15 5.297 -2.888 1.990 109 1HG1 VAL 15 1HG1 VAL 15 5.741 -1.053 3.395 110 2HG1 VAL 15 2HG1 VAL 15 7.120 -1.206 2.273 111 3HG1 VAL 15 3HG1 VAL 15 5.894 0.051 2.013 112 1HG2 VAL 15 1HG2 VAL 15 3.718 -0.438 1.072 113 2HG2 VAL 15 2HG2 VAL 15 3.141 -2.120 1.012 114 3HG2 VAL 15 3HG2 VAL 15 3.477 -1.390 2.558 115 H CYS 16 H CYS 16 5.285 -4.578 0.328 116 HA CYS 16 HA CYS 16 3.413 -4.518 -1.996 117 1HB CYS 16 1HB CYS 16 5.464 -5.758 -2.226 118 2HB CYS 16 2HB CYS 16 5.109 -6.741 -0.841 119 H GLY 17 H GLY 17 1.346 -5.133 -1.795 120 1HA GLY 17 1HA GLY 17 0.506 -6.560 0.669 121 2HA GLY 17 2HA GLY 17 -0.576 -5.768 -0.445 122 H SER 18 H SER 18 -0.635 -8.435 0.349 123 HA SER 18 HA SER 18 0.514 -10.366 -0.862 124 1HB SER 18 1HB SER 18 -1.231 -11.890 -0.309 125 2HB SER 18 2HB SER 18 -1.262 -10.608 0.864 126 HG SER 18 HG SER 18 -3.087 -9.759 -0.019 127 H ASP 19 H ASP 19 -1.842 -8.695 -2.826 128 HA ASP 19 HA ASP 19 -2.021 -10.659 -4.929 129 1HB ASP 19 1HB ASP 19 -3.728 -9.120 -4.948 130 2HB ASP 19 2HB ASP 19 -2.714 -7.787 -4.489 131 H GLY 20 H GLY 20 0.674 -8.772 -3.881 132 1HA GLY 20 1HA GLY 20 2.774 -8.564 -5.057 133 2HA GLY 20 2HA GLY 20 1.933 -8.742 -6.600 134 H ASN 21 H ASN 21 -0.101 -7.012 -4.831 135 HA ASN 21 HA ASN 21 0.031 -4.626 -6.229 136 1HB ASN 21 1HB ASN 21 -1.777 -5.928 -4.554 137 2HB ASN 21 2HB ASN 21 -1.387 -4.555 -3.594 138 1HD2 ASN 21 1HD2 ASN 21 -2.341 -5.504 -6.912 139 2HD2 ASN 21 2HD2 ASN 21 -3.351 -4.070 -7.197 140 H THR 22 H THR 22 2.233 -3.793 -5.997 141 HA THR 22 HA THR 22 3.221 -3.149 -3.467 142 HB THR 22 HB THR 22 4.075 -2.097 -6.156 143 HG1 THR 22 HG1 THR 22 4.133 -4.423 -5.595 144 1HG2 THR 22 1HG2 THR 22 4.874 -0.645 -4.231 145 2HG2 THR 22 2HG2 THR 22 5.581 -2.081 -3.490 146 3HG2 THR 22 3HG2 THR 22 6.186 -1.505 -5.039 147 H TYR 23 H TYR 23 3.168 -1.140 -2.340 148 HA TYR 23 HA TYR 23 1.401 1.026 -3.331 149 1HB TYR 23 1HB TYR 23 1.681 -0.165 -0.527 150 2HB TYR 23 2HB TYR 23 0.950 1.389 -0.855 151 HD1 TYR 23 HD1 TYR 23 0.569 -2.257 -1.230 152 HD2 TYR 23 HD2 TYR 23 -1.277 1.584 -1.930 153 HE1 TYR 23 HE1 TYR 23 -1.545 -3.381 -1.800 154 HE2 TYR 23 HE2 TYR 23 -3.377 0.447 -2.597 155 HH TYR 23 HH TYR 23 -3.511 -2.488 -3.646 156 H SER 24 H SER 24 2.125 3.090 -2.676 157 HA SER 24 HA SER 24 4.839 3.606 -2.718 158 1HB SER 24 1HB SER 24 2.901 5.182 -3.180 159 2HB SER 24 2HB SER 24 2.778 5.412 -1.424 160 HG SER 24 HG SER 24 4.852 6.287 -1.407 161 H ASN 25 H ASN 25 2.845 2.823 0.146 162 HA ASN 25 HA ASN 25 5.123 2.498 1.810 163 1HB ASN 25 1HB ASN 25 4.363 4.236 3.540 164 2HB ASN 25 2HB ASN 25 5.116 4.886 2.104 165 1HD2 ASN 25 1HD2 ASN 25 3.947 6.426 0.921 166 2HD2 ASN 25 2HD2 ASN 25 2.286 6.859 1.354 167 HA PRO 26 HA PRO 26 2.214 -0.271 3.565 168 1HB PRO 26 1HB PRO 26 2.838 -0.512 6.185 169 2HB PRO 26 2HB PRO 26 3.884 -1.102 4.860 170 1HG PRO 26 1HG PRO 26 4.153 1.440 6.419 171 2HG PRO 26 2HG PRO 26 5.413 0.258 5.931 172 1HD PRO 26 1HD PRO 26 4.894 2.607 4.625 173 2HD PRO 26 2HD PRO 26 5.547 1.190 3.797 174 H CYS 27 H CYS 27 2.302 2.986 4.791 175 HA CYS 27 HA CYS 27 -0.082 2.841 6.387 176 1HB CYS 27 1HB CYS 27 1.797 4.672 6.344 177 2HB CYS 27 2HB CYS 27 0.872 5.360 5.015 178 H MET 28 H MET 28 0.573 3.872 2.985 179 HA MET 28 HA MET 28 -2.150 4.316 2.287 180 1HB MET 28 1HB MET 28 0.325 3.672 0.669 181 2HB MET 28 2HB MET 28 -1.270 3.804 -0.093 182 1HG MET 28 1HG MET 28 -1.590 6.047 0.737 183 2HG MET 28 2HG MET 28 -0.125 5.965 1.706 184 1HE MET 28 1HE MET 28 -1.572 5.989 -1.950 185 2HE MET 28 2HE MET 28 -0.109 6.228 -2.933 186 3HE MET 28 3HE MET 28 -0.373 4.681 -2.104 187 H LEU 29 H LEU 29 -0.249 1.295 2.264 188 HA LEU 29 HA LEU 29 -2.287 -0.408 1.165 189 1HB LEU 29 1HB LEU 29 -0.197 -1.203 1.237 190 2HB LEU 29 2HB LEU 29 0.085 -0.869 2.972 191 HG LEU 29 HG LEU 29 -1.595 -2.938 1.884 192 1HD1 LEU 29 1HD1 LEU 29 1.321 -3.074 2.579 193 2HD1 LEU 29 2HD1 LEU 29 0.333 -4.514 2.258 194 3HD1 LEU 29 3HD1 LEU 29 0.587 -3.323 0.988 195 1HD2 LEU 29 1HD2 LEU 29 -2.186 -2.833 4.182 196 2HD2 LEU 29 2HD2 LEU 29 -1.004 -4.123 4.124 197 3HD2 LEU 29 3HD2 LEU 29 -0.492 -2.523 4.670 198 H THR 30 H THR 30 -1.325 -0.137 4.585 199 HA THR 30 HA THR 30 -3.641 -1.434 5.511 200 HB THR 30 HB THR 30 -1.489 -0.588 6.769 201 HG1 THR 30 HG1 THR 30 -2.506 -1.224 8.639 202 1HG2 THR 30 1HG2 THR 30 -1.912 1.142 8.361 203 2HG2 THR 30 2HG2 THR 30 -2.179 1.768 6.722 204 3HG2 THR 30 3HG2 THR 30 -3.574 1.370 7.749 205 H CYS 31 H CYS 31 -3.271 2.058 4.793 206 HA CYS 31 HA CYS 31 -5.675 2.942 5.671 207 1HB CYS 31 1HB CYS 31 -4.231 4.617 4.811 208 2HB CYS 31 2HB CYS 31 -3.918 3.712 3.350 209 H ALA 32 H ALA 32 -4.949 2.025 2.289 210 HA ALA 32 HA ALA 32 -7.404 1.702 1.112 211 1HB ALA 32 1HB ALA 32 -6.337 0.041 -0.289 212 2HB ALA 32 2HB ALA 32 -5.257 1.441 0.016 213 3HB ALA 32 3HB ALA 32 -4.993 -0.103 0.855 214 H LYS 33 H LYS 33 -5.718 -0.634 3.080 215 HA LYS 33 HA LYS 33 -7.426 -2.873 2.827 216 1HB LYS 33 1HB LYS 33 -5.132 -2.861 3.847 217 2HB LYS 33 2HB LYS 33 -5.834 -2.157 5.302 218 1HG LYS 33 1HG LYS 33 -7.340 -4.042 5.567 219 2HG LYS 33 2HG LYS 33 -6.741 -4.767 4.062 220 1HD LYS 33 1HD LYS 33 -4.614 -5.182 4.883 221 2HD LYS 33 2HD LYS 33 -4.814 -4.198 6.278 222 1HE LYS 33 1HE LYS 33 -6.577 -6.588 5.602 223 2HE LYS 33 2HE LYS 33 -5.122 -6.753 6.577 224 1HZ LYS 33 1HZ LYS 33 -7.506 -5.136 7.263 225 2HZ LYS 33 2HZ LYS 33 -7.133 -6.589 7.919 226 3HZ LYS 33 3HZ LYS 33 -6.173 -5.277 8.224 227 H HIS 34 H HIS 34 -7.347 -0.565 5.510 228 HA HIS 34 HA HIS 34 -9.861 -1.362 6.666 229 1HB HIS 34 1HB HIS 34 -8.085 1.094 6.834 230 2HB HIS 34 2HB HIS 34 -9.540 0.905 7.776 231 HD1 HIS 34 HD1 HIS 34 -5.946 -0.105 7.589 232 HD2 HIS 34 HD2 HIS 34 -9.418 -1.373 9.589 233 HE1 HIS 34 HE1 HIS 34 -5.161 -1.609 9.520 234 H GLU 35 H GLU 35 -8.926 0.890 4.138 235 HA GLU 35 HA GLU 35 -11.329 2.407 4.195 236 1HB GLU 35 1HB GLU 35 -9.058 3.004 3.162 237 2HB GLU 35 2HB GLU 35 -9.599 2.150 1.733 238 1HG GLU 35 1HG GLU 35 -11.268 4.314 2.902 239 2HG GLU 35 2HG GLU 35 -9.817 4.790 2.096 240 H GLY 36 H GLY 36 -10.311 -0.089 1.829 241 1HA GLY 36 1HA GLY 36 -13.021 -1.215 1.637 242 2HA GLY 36 2HA GLY 36 -12.482 -0.291 0.231 243 H ASN 37 H ASN 37 -10.040 -2.137 2.073 244 HA ASN 37 HA ASN 37 -10.162 -4.347 0.062 245 1HB ASN 37 1HB ASN 37 -8.278 -2.388 -0.313 246 2HB ASN 37 2HB ASN 37 -7.462 -3.244 0.887 247 1HD2 ASN 37 1HD2 ASN 37 -6.360 -3.025 -1.643 248 2HD2 ASN 37 2HD2 ASN 37 -6.371 -4.638 -2.329 249 HA PRO 38 HA PRO 38 -9.585 -5.152 4.712 250 1HB PRO 38 1HB PRO 38 -11.599 -7.015 5.179 251 2HB PRO 38 2HB PRO 38 -11.756 -5.242 5.365 252 1HG PRO 38 1HG PRO 38 -12.543 -6.949 2.990 253 2HG PRO 38 2HG PRO 38 -13.483 -5.642 3.780 254 1HD PRO 38 1HD PRO 38 -12.073 -5.183 1.504 255 2HD PRO 38 2HD PRO 38 -12.125 -3.958 2.814 256 H ASP 39 H ASP 39 -10.049 -7.265 2.031 257 HA ASP 39 HA ASP 39 -8.847 -9.692 2.605 258 1HB ASP 39 1HB ASP 39 -9.121 -7.876 0.163 259 2HB ASP 39 2HB ASP 39 -8.572 -9.533 0.059 260 H LEU 40 H LEU 40 -7.369 -6.592 1.923 261 HA LEU 40 HA LEU 40 -4.775 -7.586 0.934 262 1HB LEU 40 1HB LEU 40 -5.248 -5.456 0.118 263 2HB LEU 40 2HB LEU 40 -6.075 -4.978 1.586 264 HG LEU 40 HG LEU 40 -4.142 -4.579 2.754 265 1HD1 LEU 40 1HD1 LEU 40 -2.718 -5.980 0.858 266 2HD1 LEU 40 2HD1 LEU 40 -2.279 -4.317 0.504 267 3HD1 LEU 40 3HD1 LEU 40 -2.069 -4.977 2.170 268 1HD2 LEU 40 1HD2 LEU 40 -5.253 -2.743 1.455 269 2HD2 LEU 40 2HD2 LEU 40 -3.543 -2.436 1.649 270 3HD2 LEU 40 3HD2 LEU 40 -4.158 -3.034 0.108 271 H VAL 41 H VAL 41 -2.768 -7.315 2.157 272 HA VAL 41 HA VAL 41 -2.880 -7.098 5.033 273 HB VAL 41 HB VAL 41 -1.675 -9.262 5.260 274 1HG1 VAL 41 1HG1 VAL 41 -4.150 -9.095 5.642 275 2HG1 VAL 41 2HG1 VAL 41 -4.382 -9.749 3.995 276 3HG1 VAL 41 3HG1 VAL 41 -3.551 -10.720 5.215 277 1HG2 VAL 41 1HG2 VAL 41 -0.892 -9.571 2.936 278 2HG2 VAL 41 2HG2 VAL 41 -1.787 -10.973 3.511 279 3HG2 VAL 41 3HG2 VAL 41 -2.581 -9.836 2.413 280 H GLN 42 H GLN 42 -0.692 -6.810 5.843 281 HA GLN 42 HA GLN 42 1.304 -5.941 3.886 282 1HB GLN 42 1HB GLN 42 0.901 -4.890 6.207 283 2HB GLN 42 2HB GLN 42 1.631 -6.332 6.895 284 1HG GLN 42 1HG GLN 42 3.384 -4.717 6.702 285 2HG GLN 42 2HG GLN 42 3.675 -5.864 5.389 286 1HE2 GLN 42 1HE2 GLN 42 4.203 -4.767 3.382 287 2HE2 GLN 42 2HE2 GLN 42 3.535 -3.197 3.037 288 H VAL 43 H VAL 43 1.523 -7.942 2.672 289 HA VAL 43 HA VAL 43 2.247 -10.392 3.786 290 HB VAL 43 HB VAL 43 3.636 -10.638 1.540 291 1HG1 VAL 43 1HG1 VAL 43 1.648 -11.416 0.508 292 2HG1 VAL 43 2HG1 VAL 43 1.546 -11.769 2.225 293 3HG1 VAL 43 3HG1 VAL 43 0.644 -10.374 1.582 294 1HG2 VAL 43 1HG2 VAL 43 1.748 -8.323 0.917 295 2HG2 VAL 43 2HG2 VAL 43 3.521 -8.293 0.798 296 3HG2 VAL 43 3HG2 VAL 43 2.577 -9.316 -0.290 297 H HIS 44 H HIS 44 4.253 -7.601 2.760 298 HA HIS 44 HA HIS 44 6.056 -8.020 4.935 299 1HB HIS 44 1HB HIS 44 8.051 -8.338 3.538 300 2HB HIS 44 2HB HIS 44 6.977 -9.690 3.419 301 HD1 HIS 44 HD1 HIS 44 8.096 -6.639 1.312 302 HD2 HIS 44 HD2 HIS 44 6.262 -10.431 1.007 303 HE1 HIS 44 HE1 HIS 44 7.946 -7.189 -1.183 304 H GLU 45 H GLU 45 7.509 -6.142 5.074 305 HA GLU 45 HA GLU 45 6.635 -3.685 3.683 306 1HB GLU 45 1HB GLU 45 7.720 -4.241 6.209 307 2HB GLU 45 2HB GLU 45 9.110 -3.633 5.347 308 1HG GLU 45 1HG GLU 45 6.388 -2.229 5.402 309 2HG GLU 45 2HG GLU 45 7.575 -2.005 6.669 310 H GLY 46 H GLY 46 8.881 -2.501 2.769 311 1HA GLY 46 1HA GLY 46 10.015 -2.449 0.801 312 2HA GLY 46 2HA GLY 46 10.580 -4.096 1.125 313 HA PRO 47 HA PRO 47 7.073 -3.762 -2.042 314 1HB PRO 47 1HB PRO 47 7.994 -2.973 -4.375 315 2HB PRO 47 2HB PRO 47 7.963 -1.841 -3.003 316 1HG PRO 47 1HG PRO 47 10.363 -3.473 -3.929 317 2HG PRO 47 2HG PRO 47 10.274 -1.697 -3.684 318 1HD PRO 47 1HD PRO 47 11.133 -3.410 -1.712 319 2HD PRO 47 2HD PRO 47 10.210 -1.922 -1.347 320 H CYS 48 H CYS 48 6.325 -5.054 -3.875 321 HA CYS 48 HA CYS 48 7.864 -7.533 -4.385 322 1HB CYS 48 1HB CYS 48 5.062 -6.621 -5.137 323 2HB CYS 48 2HB CYS 48 5.828 -8.040 -5.834 324 H ASP 49 H ASP 49 6.375 -4.796 -6.306 325 HA ASP 49 HA ASP 49 7.954 -5.398 -8.537 326 1HB ASP 49 1HB ASP 49 5.887 -4.358 -9.027 327 2HB ASP 49 2HB ASP 49 6.161 -3.083 -7.824 328 H GLU 50 H GLU 50 9.901 -4.516 -9.061 329 HA GLU 50 HA GLU 50 10.762 -1.970 -8.101 330 1HB GLU 50 1HB GLU 50 11.478 -3.709 -6.277 331 2HB GLU 50 2HB GLU 50 12.692 -4.238 -7.437 332 1HG GLU 50 1HG GLU 50 13.716 -2.010 -7.418 333 2HG GLU 50 2HG GLU 50 12.347 -1.339 -6.525 334 H HIS 51 H HIS 51 9.875 -3.149 -10.560 335 HA HIS 51 HA HIS 51 12.361 -3.504 -12.158 336 1HB HIS 51 1HB HIS 51 11.429 -5.662 -11.583 337 2HB HIS 51 2HB HIS 51 9.820 -5.160 -12.096 338 HD1 HIS 51 HD1 HIS 51 9.936 -4.290 -14.842 339 HD2 HIS 51 HD2 HIS 51 12.542 -7.236 -13.378 340 HE1 HIS 51 HE1 HIS 51 10.748 -5.673 -16.908 341 H ASP 52 H ASP 52 12.307 -1.366 -12.949 342 HA ASP 52 HA ASP 52 10.961 -1.032 -15.350 343 1HB ASP 52 1HB ASP 52 9.686 0.950 -14.941 344 2HB ASP 52 2HB ASP 52 9.052 -0.260 -13.848 345 H HIS 53 H HIS 53 11.609 1.280 -16.151 346 HA HIS 53 HA HIS 53 13.929 2.493 -14.980 347 1HB HIS 53 1HB HIS 53 15.006 0.494 -15.959 348 2HB HIS 53 2HB HIS 53 14.230 0.809 -17.511 349 HD1 HIS 53 HD1 HIS 53 16.184 3.360 -15.298 350 HD2 HIS 53 HD2 HIS 53 16.194 1.496 -19.076 351 HE1 HIS 53 HE1 HIS 53 18.096 4.410 -16.627 352 H ASP 54 H ASP 54 12.951 4.516 -15.201 353 HA ASP 54 HA ASP 54 11.454 5.128 -17.628 354 1HB ASP 54 1HB ASP 54 10.523 6.885 -16.257 355 2HB ASP 54 2HB ASP 54 10.435 5.356 -15.403 356 H PHE 55 H PHE 55 11.708 7.455 -18.410 357 HA PHE 55 HA PHE 55 14.582 7.989 -18.867 358 1HB PHE 55 2HB PHE 55 13.868 9.105 -20.922 359 2HB PHE 55 1HB PHE 55 13.463 7.400 -20.901 360 HD1 PHE 55 HD1 PHE 55 11.990 10.817 -20.377 361 HD2 PHE 55 HD2 PHE 55 11.225 6.681 -21.322 362 HE1 PHE 55 HE1 PHE 55 9.652 11.385 -20.967 363 HE2 PHE 55 HE2 PHE 55 8.884 7.253 -21.916 364 HZ PHE 55 HZ PHE 55 8.091 9.606 -21.739 Start of MODEL 14 1 1H PHE 1 1H PHE 1 -15.683 5.287 5.333 2 2H PHE 1 2H PHE 1 -15.201 6.858 5.116 3 3H PHE 1 3H PHE 1 -15.792 5.985 3.851 4 HA PHE 1 HA PHE 1 -13.228 5.450 5.217 5 1HB PHE 1 2HB PHE 1 -13.649 3.972 2.811 6 2HB PHE 1 1HB PHE 1 -13.081 3.533 4.408 7 HD1 PHE 1 HD1 PHE 1 -16.051 3.688 2.227 8 HD2 PHE 1 HD2 PHE 1 -14.553 2.613 6.134 9 HE1 PHE 1 HE1 PHE 1 -18.186 2.536 2.738 10 HE2 PHE 1 HE2 PHE 1 -16.686 1.465 6.632 11 HZ PHE 1 HZ PHE 1 -18.510 1.423 4.940 12 H GLN 2 H GLN 2 -12.438 7.473 4.943 13 HA GLN 2 HA GLN 2 -11.024 7.838 2.588 14 1HB GLN 2 1HB GLN 2 -11.845 10.093 1.988 15 2HB GLN 2 2HB GLN 2 -12.918 8.769 1.538 16 1HG GLN 2 1HG GLN 2 -14.327 9.268 3.562 17 2HG GLN 2 2HG GLN 2 -13.283 10.671 3.889 18 1HE2 GLN 2 1HE2 GLN 2 -14.019 12.641 3.009 19 2HE2 GLN 2 2HE2 GLN 2 -15.131 12.697 1.648 20 H GLY 3 H GLY 3 -9.197 8.796 3.354 21 1HA GLY 3 1HA GLY 3 -7.834 10.324 4.401 22 2HA GLY 3 2HA GLY 3 -9.274 11.145 4.991 23 H ASN 4 H ASN 4 -10.304 9.086 6.711 24 HA ASN 4 HA ASN 4 -8.563 9.301 9.044 25 1HB ASN 4 1HB ASN 4 -11.150 7.818 8.485 26 2HB ASN 4 2HB ASN 4 -10.164 7.370 9.876 27 1HD2 ASN 4 1HD2 ASN 4 -10.593 10.719 8.564 28 2HD2 ASN 4 2HD2 ASN 4 -11.361 11.296 10.042 29 HA PRO 5 HA PRO 5 -7.153 4.802 7.777 30 1HB PRO 5 1HB PRO 5 -7.431 4.506 4.974 31 2HB PRO 5 2HB PRO 5 -8.236 3.572 6.254 32 1HG PRO 5 1HG PRO 5 -9.184 5.835 4.661 33 2HG PRO 5 2HG PRO 5 -10.084 4.445 5.375 34 1HD PRO 5 1HD PRO 5 -10.235 6.957 6.413 35 2HD PRO 5 2HD PRO 5 -10.249 5.516 7.460 36 H CYS 6 H CYS 6 -6.980 7.555 5.432 37 HA CYS 6 HA CYS 6 -4.033 7.178 5.232 38 1HB CYS 6 1HB CYS 6 -6.117 8.258 3.358 39 2HB CYS 6 2HB CYS 6 -4.479 8.868 3.253 40 H GLU 7 H GLU 7 -4.235 8.213 7.555 41 HA GLU 7 HA GLU 7 -4.202 11.128 7.537 42 1HB GLU 7 1HB GLU 7 -4.866 9.586 9.414 43 2HB GLU 7 2HB GLU 7 -3.183 9.160 9.638 44 1HG GLU 7 1HG GLU 7 -4.000 12.089 9.671 45 2HG GLU 7 2HG GLU 7 -4.503 11.081 11.015 46 H CYS 8 H CYS 8 -2.173 9.072 6.095 47 HA CYS 8 HA CYS 8 0.354 9.746 7.364 48 1HB CYS 8 1HB CYS 8 -0.823 7.625 5.635 49 2HB CYS 8 2HB CYS 8 0.892 7.881 5.405 50 HA PRO 9 HA PRO 9 2.153 12.290 4.325 51 1HB PRO 9 1HB PRO 9 4.808 11.711 4.362 52 2HB PRO 9 2HB PRO 9 3.968 12.301 5.831 53 1HG PRO 9 1HG PRO 9 4.624 9.432 5.084 54 2HG PRO 9 2HG PRO 9 4.918 10.263 6.643 55 1HD PRO 9 1HD PRO 9 2.726 8.682 6.108 56 2HD PRO 9 2HD PRO 9 2.658 10.027 7.262 57 H ARG 10 H ARG 10 3.272 12.443 2.243 58 HA ARG 10 HA ARG 10 2.761 10.147 0.474 59 1HB ARG 10 1HB ARG 10 4.028 12.835 -0.219 60 2HB ARG 10 2HB ARG 10 3.273 11.688 -1.327 61 1HG ARG 10 1HG ARG 10 1.045 12.147 -0.216 62 2HG ARG 10 2HG ARG 10 1.850 13.329 0.827 63 1HD ARG 10 1HD ARG 10 0.908 14.632 -0.845 64 2HD ARG 10 2HD ARG 10 2.628 14.534 -1.267 65 HE ARG 10 HE ARG 10 1.134 12.453 -2.559 66 1HH1 ARG 10 2HH2 ARG 10 1.802 15.910 -2.784 67 2HH1 ARG 10 1HH2 ARG 10 1.218 16.098 -4.400 68 1HH2 ARG 10 2HH1 ARG 10 0.298 12.672 -4.717 69 2HH2 ARG 10 1HH1 ARG 10 0.358 14.193 -5.523 70 H ALA 11 H ALA 11 4.637 9.461 2.382 71 HA ALA 11 HA ALA 11 7.274 9.607 1.464 72 1HB ALA 11 1HB ALA 11 7.667 7.844 3.182 73 2HB ALA 11 2HB ALA 11 6.750 9.209 3.840 74 3HB ALA 11 3HB ALA 11 5.912 7.697 3.412 75 H LEU 12 H LEU 12 8.160 8.496 -0.222 76 HA LEU 12 HA LEU 12 6.721 6.382 -1.578 77 1HB LEU 12 1HB LEU 12 9.343 7.931 -1.814 78 2HB LEU 12 2HB LEU 12 9.063 6.557 -2.841 79 HG LEU 12 HG LEU 12 8.592 8.704 -3.872 80 1HD1 LEU 12 1HD1 LEU 12 7.617 6.586 -4.749 81 2HD1 LEU 12 2HD1 LEU 12 6.162 6.850 -3.756 82 3HD1 LEU 12 3HD1 LEU 12 6.571 7.978 -5.066 83 1HD2 LEU 12 1HD2 LEU 12 6.571 9.948 -3.514 84 2HD2 LEU 12 2HD2 LEU 12 6.088 8.868 -2.194 85 3HD2 LEU 12 3HD2 LEU 12 7.524 9.906 -2.028 86 H HIS 13 H HIS 13 7.102 5.458 0.989 87 HA HIS 13 HA HIS 13 9.620 3.886 1.118 88 1HB HIS 13 1HB HIS 13 8.579 5.193 3.095 89 2HB HIS 13 2HB HIS 13 7.451 3.853 3.242 90 HD1 HIS 13 HD1 HIS 13 9.158 1.207 3.368 91 HD2 HIS 13 HD2 HIS 13 10.693 5.035 4.456 92 HE1 HIS 13 HE1 HIS 13 11.207 0.824 4.699 93 H ARG 14 H ARG 14 8.644 2.995 -0.931 94 HA ARG 14 HA ARG 14 6.259 1.744 -1.249 95 1HB ARG 14 1HB ARG 14 8.943 1.171 -2.548 96 2HB ARG 14 2HB ARG 14 7.439 0.468 -3.131 97 1HG ARG 14 1HG ARG 14 7.356 3.435 -2.758 98 2HG ARG 14 2HG ARG 14 8.455 2.859 -4.013 99 1HD ARG 14 1HD ARG 14 5.546 1.977 -3.808 100 2HD ARG 14 2HD ARG 14 6.069 3.357 -4.772 101 HE ARG 14 HE ARG 14 6.601 0.485 -5.235 102 1HH1 ARG 14 2HH2 ARG 14 7.130 3.807 -6.365 103 2HH1 ARG 14 1HH2 ARG 14 7.857 3.338 -7.869 104 1HH2 ARG 14 2HH1 ARG 14 7.480 -0.143 -7.311 105 2HH2 ARG 14 1HH1 ARG 14 8.019 1.050 -8.423 106 H VAL 15 H VAL 15 5.276 -0.259 -1.037 107 HA VAL 15 HA VAL 15 6.848 -2.478 0.166 108 HB VAL 15 HB VAL 15 5.169 -2.895 1.814 109 1HG1 VAL 15 1HG1 VAL 15 5.601 -1.109 3.318 110 2HG1 VAL 15 2HG1 VAL 15 7.017 -1.263 2.267 111 3HG1 VAL 15 3HG1 VAL 15 5.846 0.030 1.981 112 1HG2 VAL 15 1HG2 VAL 15 3.329 -1.418 2.303 113 2HG2 VAL 15 2HG2 VAL 15 3.703 -0.387 0.894 114 3HG2 VAL 15 3HG2 VAL 15 3.126 -2.063 0.694 115 H CYS 16 H CYS 16 5.836 -4.589 -0.054 116 HA CYS 16 HA CYS 16 3.949 -4.715 -2.347 117 1HB CYS 16 1HB CYS 16 5.964 -5.913 -2.421 118 2HB CYS 16 2HB CYS 16 5.660 -6.741 -0.931 119 H GLY 17 H GLY 17 1.840 -5.442 -2.197 120 1HA GLY 17 1HA GLY 17 0.837 -6.438 0.399 121 2HA GLY 17 2HA GLY 17 -0.129 -5.969 -1.009 122 H SER 18 H SER 18 -0.375 -8.398 0.292 123 HA SER 18 HA SER 18 0.769 -10.611 -0.563 124 1HB SER 18 1HB SER 18 -1.274 -11.759 0.085 125 2HB SER 18 2HB SER 18 -1.054 -10.340 1.066 126 HG SER 18 HG SER 18 -2.939 -10.670 -0.954 127 H ASP 19 H ASP 19 -0.977 -8.784 -2.970 128 HA ASP 19 HA ASP 19 -1.179 -11.204 -4.702 129 1HB ASP 19 1HB ASP 19 -2.941 -9.431 -4.694 130 2HB ASP 19 2HB ASP 19 -1.747 -8.298 -5.333 131 H GLY 20 H GLY 20 1.331 -9.035 -3.781 132 1HA GLY 20 1HA GLY 20 3.474 -8.863 -4.925 133 2HA GLY 20 2HA GLY 20 2.685 -9.209 -6.453 134 H ASN 21 H ASN 21 0.433 -7.442 -5.049 135 HA ASN 21 HA ASN 21 0.752 -5.178 -6.628 136 1HB ASN 21 1HB ASN 21 -1.311 -4.459 -5.578 137 2HB ASN 21 2HB ASN 21 -1.403 -6.088 -6.219 138 1HD2 ASN 21 1HD2 ASN 21 -3.209 -4.877 -4.343 139 2HD2 ASN 21 2HD2 ASN 21 -3.140 -5.914 -2.911 140 H THR 22 H THR 22 2.593 -4.019 -6.142 141 HA THR 22 HA THR 22 3.361 -3.306 -3.559 142 HB THR 22 HB THR 22 4.207 -2.199 -6.216 143 HG1 THR 22 HG1 THR 22 4.555 -4.448 -5.688 144 1HG2 THR 22 1HG2 THR 22 5.593 -1.907 -3.502 145 2HG2 THR 22 2HG2 THR 22 6.190 -1.341 -5.038 146 3HG2 THR 22 3HG2 THR 22 4.753 -0.587 -4.346 147 H TYR 23 H TYR 23 3.121 -1.338 -2.411 148 HA TYR 23 HA TYR 23 1.206 0.740 -3.336 149 1HB TYR 23 1HB TYR 23 1.509 -0.608 -0.614 150 2HB TYR 23 2HB TYR 23 0.859 1.005 -0.758 151 HD1 TYR 23 HD1 TYR 23 0.269 -2.518 -1.864 152 HD2 TYR 23 HD2 TYR 23 -1.442 1.396 -1.227 153 HE1 TYR 23 HE1 TYR 23 -1.962 -3.441 -2.263 154 HE2 TYR 23 HE2 TYR 23 -3.700 0.477 -1.621 155 HH TYR 23 HH TYR 23 -4.199 -2.901 -2.658 156 H SER 24 H SER 24 1.748 2.869 -2.555 157 HA SER 24 HA SER 24 4.368 3.605 -2.768 158 1HB SER 24 1HB SER 24 2.262 5.213 -1.310 159 2HB SER 24 2HB SER 24 3.582 5.804 -2.330 160 HG SER 24 HG SER 24 1.659 5.822 -3.506 161 H ASN 25 H ASN 25 2.660 2.779 0.242 162 HA ASN 25 HA ASN 25 5.012 2.452 1.722 163 1HB ASN 25 1HB ASN 25 4.366 4.114 3.601 164 2HB ASN 25 2HB ASN 25 5.105 4.814 2.190 165 1HD2 ASN 25 1HD2 ASN 25 4.059 6.601 1.385 166 2HD2 ASN 25 2HD2 ASN 25 2.454 7.096 1.935 167 HA PRO 26 HA PRO 26 2.103 -0.256 3.526 168 1HB PRO 26 1HB PRO 26 2.828 -0.617 6.143 169 2HB PRO 26 2HB PRO 26 3.794 -1.206 4.757 170 1HG PRO 26 1HG PRO 26 4.263 1.229 6.435 171 2HG PRO 26 2HG PRO 26 5.451 0.062 5.766 172 1HD PRO 26 1HD PRO 26 4.835 2.519 4.701 173 2HD PRO 26 2HD PRO 26 5.513 1.194 3.745 174 H CYS 27 H CYS 27 2.274 2.935 4.820 175 HA CYS 27 HA CYS 27 -0.127 2.765 6.395 176 1HB CYS 27 1HB CYS 27 1.774 4.604 6.381 177 2HB CYS 27 2HB CYS 27 0.822 5.302 5.072 178 H MET 28 H MET 28 0.585 3.833 3.006 179 HA MET 28 HA MET 28 -2.088 4.343 2.220 180 1HB MET 28 1HB MET 28 0.249 3.315 0.573 181 2HB MET 28 2HB MET 28 -1.278 3.817 -0.101 182 1HG MET 28 1HG MET 28 0.155 5.730 1.740 183 2HG MET 28 2HG MET 28 0.833 5.450 0.152 184 1HE MET 28 1HE MET 28 -2.301 5.256 -1.557 185 2HE MET 28 2HE MET 28 -1.737 6.773 -2.303 186 3HE MET 28 3HE MET 28 -0.574 5.465 -1.952 187 H LEU 29 H LEU 29 -0.270 1.274 2.238 188 HA LEU 29 HA LEU 29 -2.306 -0.449 1.213 189 1HB LEU 29 1HB LEU 29 -0.154 -1.178 1.381 190 2HB LEU 29 2HB LEU 29 -0.019 -0.853 3.133 191 HG LEU 29 HG LEU 29 -1.391 -3.014 1.781 192 1HD1 LEU 29 1HD1 LEU 29 0.478 -4.434 2.657 193 2HD1 LEU 29 2HD1 LEU 29 1.041 -3.162 1.573 194 3HD1 LEU 29 3HD1 LEU 29 1.202 -2.959 3.328 195 1HD2 LEU 29 1HD2 LEU 29 -0.952 -2.599 4.781 196 2HD2 LEU 29 2HD2 LEU 29 -2.518 -2.854 3.954 197 3HD2 LEU 29 3HD2 LEU 29 -1.362 -4.169 4.091 198 H THR 30 H THR 30 -1.412 -0.105 4.673 199 HA THR 30 HA THR 30 -3.762 -1.376 5.512 200 HB THR 30 HB THR 30 -1.647 -0.630 6.839 201 HG1 THR 30 HG1 THR 30 -4.175 -0.764 8.102 202 1HG2 THR 30 1HG2 THR 30 -1.986 1.114 8.433 203 2HG2 THR 30 2HG2 THR 30 -2.181 1.767 6.793 204 3HG2 THR 30 3HG2 THR 30 -3.615 1.463 7.795 205 H CYS 31 H CYS 31 -3.331 2.059 4.800 206 HA CYS 31 HA CYS 31 -5.652 3.115 5.759 207 1HB CYS 31 1HB CYS 31 -4.125 4.679 4.826 208 2HB CYS 31 2HB CYS 31 -3.863 3.704 3.402 209 H ALA 32 H ALA 32 -5.043 2.107 2.389 210 HA ALA 32 HA ALA 32 -7.575 1.839 1.329 211 1HB ALA 32 1HB ALA 32 -6.567 0.210 -0.153 212 2HB ALA 32 2HB ALA 32 -5.507 1.636 0.110 213 3HB ALA 32 3HB ALA 32 -5.152 0.087 0.922 214 H LYS 33 H LYS 33 -5.769 -0.571 3.135 215 HA LYS 33 HA LYS 33 -7.529 -2.760 2.976 216 1HB LYS 33 1HB LYS 33 -5.193 -2.765 3.984 217 2HB LYS 33 2HB LYS 33 -5.925 -2.165 5.475 218 1HG LYS 33 1HG LYS 33 -7.426 -4.078 5.579 219 2HG LYS 33 2HG LYS 33 -6.808 -4.672 4.023 220 1HD LYS 33 1HD LYS 33 -4.721 -5.193 4.816 221 2HD LYS 33 2HD LYS 33 -4.882 -4.291 6.238 222 1HE LYS 33 1HE LYS 33 -6.709 -6.610 5.550 223 2HE LYS 33 2HE LYS 33 -5.194 -6.847 6.420 224 1HZ LYS 33 1HZ LYS 33 -7.502 -5.253 7.344 225 2HZ LYS 33 2HZ LYS 33 -7.074 -6.732 7.914 226 3HZ LYS 33 3HZ LYS 33 -6.091 -5.437 8.190 227 H HIS 34 H HIS 34 -7.406 -0.398 5.668 228 HA HIS 34 HA HIS 34 -10.049 -1.173 6.636 229 1HB HIS 34 1HB HIS 34 -7.959 0.876 7.334 230 2HB HIS 34 2HB HIS 34 -9.613 1.286 7.709 231 HD1 HIS 34 HD1 HIS 34 -9.179 -2.390 8.174 232 HD2 HIS 34 HD2 HIS 34 -8.595 1.173 10.338 233 HE1 HIS 34 HE1 HIS 34 -9.004 -3.043 10.649 234 H GLU 35 H GLU 35 -8.973 1.029 4.099 235 HA GLU 35 HA GLU 35 -11.378 2.589 4.324 236 1HB GLU 35 1HB GLU 35 -9.037 3.197 3.240 237 2HB GLU 35 2HB GLU 35 -9.847 2.602 1.791 238 1HG GLU 35 1HG GLU 35 -11.525 4.313 1.998 239 2HG GLU 35 2HG GLU 35 -10.882 4.876 3.496 240 H GLY 36 H GLY 36 -10.444 -0.226 2.395 241 1HA GLY 36 1HA GLY 36 -13.137 -1.114 1.959 242 2HA GLY 36 2HA GLY 36 -12.594 -0.194 0.556 243 H ASN 37 H ASN 37 -10.161 -2.149 2.328 244 HA ASN 37 HA ASN 37 -10.331 -4.179 0.138 245 1HB ASN 37 1HB ASN 37 -8.459 -2.255 -0.103 246 2HB ASN 37 2HB ASN 37 -7.628 -3.184 1.052 247 1HD2 ASN 37 1HD2 ASN 37 -6.640 -2.825 -1.555 248 2HD2 ASN 37 2HD2 ASN 37 -6.651 -4.447 -2.253 249 HA PRO 38 HA PRO 38 -9.976 -5.750 4.540 250 1HB PRO 38 1HB PRO 38 -11.942 -7.694 4.509 251 2HB PRO 38 2HB PRO 38 -12.245 -5.966 4.874 252 1HG PRO 38 1HG PRO 38 -12.559 -7.387 2.207 253 2HG PRO 38 2HG PRO 38 -13.741 -6.317 3.034 254 1HD PRO 38 1HD PRO 38 -12.122 -5.356 1.085 255 2HD PRO 38 2HD PRO 38 -12.453 -4.377 2.549 256 H ASP 39 H ASP 39 -9.853 -7.189 1.415 257 HA ASP 39 HA ASP 39 -8.740 -9.775 2.063 258 1HB ASP 39 1HB ASP 39 -9.933 -8.427 -0.122 259 2HB ASP 39 2HB ASP 39 -8.279 -8.633 -0.628 260 H LEU 40 H LEU 40 -7.418 -6.539 1.785 261 HA LEU 40 HA LEU 40 -4.774 -7.335 0.723 262 1HB LEU 40 1HB LEU 40 -5.413 -5.139 0.074 263 2HB LEU 40 2HB LEU 40 -6.197 -4.821 1.621 264 HG LEU 40 HG LEU 40 -4.208 -4.520 2.742 265 1HD1 LEU 40 1HD1 LEU 40 -2.399 -4.219 0.448 266 2HD1 LEU 40 2HD1 LEU 40 -2.151 -4.967 2.070 267 3HD1 LEU 40 3HD1 LEU 40 -2.882 -5.880 0.740 268 1HD2 LEU 40 1HD2 LEU 40 -3.453 -2.398 1.725 269 2HD2 LEU 40 2HD2 LEU 40 -4.262 -2.831 0.215 270 3HD2 LEU 40 3HD2 LEU 40 -5.212 -2.557 1.665 271 H VAL 41 H VAL 41 -2.914 -7.395 2.065 272 HA VAL 41 HA VAL 41 -3.327 -7.148 4.948 273 HB VAL 41 HB VAL 41 -2.296 -9.364 5.299 274 1HG1 VAL 41 1HG1 VAL 41 -4.849 -9.685 3.711 275 2HG1 VAL 41 2HG1 VAL 41 -4.217 -10.732 4.984 276 3HG1 VAL 41 3HG1 VAL 41 -4.772 -9.091 5.398 277 1HG2 VAL 41 1HG2 VAL 41 -1.230 -9.722 3.116 278 2HG2 VAL 41 2HG2 VAL 41 -2.286 -11.067 3.544 279 3HG2 VAL 41 3HG2 VAL 41 -2.846 -9.878 2.357 280 H GLN 42 H GLN 42 -1.369 -6.916 6.085 281 HA GLN 42 HA GLN 42 0.968 -6.025 4.596 282 1HB GLN 42 1HB GLN 42 0.086 -5.092 6.856 283 2HB GLN 42 2HB GLN 42 0.744 -6.542 7.588 284 1HG GLN 42 1HG GLN 42 2.469 -4.974 7.818 285 2HG GLN 42 2HG GLN 42 2.987 -5.897 6.402 286 1HE2 GLN 42 1HE2 GLN 42 3.704 -4.526 4.650 287 2HE2 GLN 42 2HE2 GLN 42 3.095 -2.892 4.496 288 H VAL 43 H VAL 43 1.279 -8.002 3.368 289 HA VAL 43 HA VAL 43 2.076 -10.474 4.368 290 HB VAL 43 HB VAL 43 3.754 -10.283 2.295 291 1HG1 VAL 43 1HG1 VAL 43 2.049 -11.050 0.893 292 2HG1 VAL 43 2HG1 VAL 43 1.704 -11.678 2.494 293 3HG1 VAL 43 3HG1 VAL 43 0.766 -10.279 1.908 294 1HG2 VAL 43 1HG2 VAL 43 2.902 -8.791 0.552 295 2HG2 VAL 43 2HG2 VAL 43 1.611 -8.182 1.605 296 3HG2 VAL 43 3HG2 VAL 43 3.296 -7.789 1.949 297 H HIS 44 H HIS 44 3.975 -7.554 3.662 298 HA HIS 44 HA HIS 44 5.577 -7.611 5.942 299 1HB HIS 44 1HB HIS 44 7.727 -8.037 5.054 300 2HB HIS 44 2HB HIS 44 6.769 -9.437 4.734 301 HD1 HIS 44 HD1 HIS 44 6.153 -6.953 1.934 302 HD2 HIS 44 HD2 HIS 44 9.246 -9.516 3.187 303 HE1 HIS 44 HE1 HIS 44 7.509 -7.494 -0.106 304 H GLU 45 H GLU 45 7.550 -5.898 5.070 305 HA GLU 45 HA GLU 45 6.200 -3.480 4.153 306 1HB GLU 45 1HB GLU 45 7.964 -3.880 6.074 307 2HB GLU 45 2HB GLU 45 9.164 -3.880 4.805 308 1HG GLU 45 1HG GLU 45 7.194 -1.591 4.853 309 2HG GLU 45 2HG GLU 45 8.233 -1.726 6.243 310 H GLY 46 H GLY 46 8.898 -2.814 2.653 311 1HA GLY 46 1HA GLY 46 10.108 -3.187 0.813 312 2HA GLY 46 2HA GLY 46 9.900 -4.881 1.187 313 HA PRO 47 HA PRO 47 7.145 -3.548 -2.530 314 1HB PRO 47 1HB PRO 47 8.548 -2.563 -4.606 315 2HB PRO 47 2HB PRO 47 8.037 -1.560 -3.210 316 1HG PRO 47 1HG PRO 47 10.761 -2.788 -3.706 317 2HG PRO 47 2HG PRO 47 10.379 -1.112 -3.194 318 1HD PRO 47 1HD PRO 47 11.038 -3.187 -1.460 319 2HD PRO 47 2HD PRO 47 10.059 -1.779 -0.981 320 H CYS 48 H CYS 48 6.568 -5.053 -4.066 321 HA CYS 48 HA CYS 48 8.452 -7.296 -4.589 322 1HB CYS 48 1HB CYS 48 5.514 -6.799 -5.192 323 2HB CYS 48 2HB CYS 48 6.390 -8.109 -5.917 324 H ASP 49 H ASP 49 6.969 -4.493 -6.174 325 HA ASP 49 HA ASP 49 7.579 -5.356 -8.755 326 1HB ASP 49 1HB ASP 49 6.332 -3.609 -9.478 327 2HB ASP 49 2HB ASP 49 5.617 -3.994 -7.923 328 H GLU 50 H GLU 50 9.025 -4.419 -10.315 329 HA GLU 50 HA GLU 50 11.209 -2.670 -9.455 330 1HB GLU 50 1HB GLU 50 11.942 -4.896 -8.644 331 2HB GLU 50 2HB GLU 50 11.623 -5.595 -10.231 332 1HG GLU 50 1HG GLU 50 13.371 -3.713 -11.047 333 2HG GLU 50 2HG GLU 50 13.847 -3.739 -9.354 334 H HIS 51 H HIS 51 10.540 -1.254 -11.181 335 HA HIS 51 HA HIS 51 11.540 -2.011 -13.751 336 1HB HIS 51 1HB HIS 51 9.231 -3.055 -13.836 337 2HB HIS 51 2HB HIS 51 8.542 -1.457 -13.579 338 HD1 HIS 51 HD1 HIS 51 8.613 0.193 -15.753 339 HD2 HIS 51 HD2 HIS 51 10.594 -3.505 -16.192 340 HE1 HIS 51 HE1 HIS 51 8.981 -0.125 -18.226 341 H ASP 52 H ASP 52 12.684 -0.126 -14.162 342 HA ASP 52 HA ASP 52 12.069 2.409 -13.208 343 1HB ASP 52 1HB ASP 52 13.728 1.402 -15.528 344 2HB ASP 52 2HB ASP 52 13.552 3.130 -15.201 345 H HIS 53 H HIS 53 11.355 4.310 -14.394 346 HA HIS 53 HA HIS 53 9.505 3.927 -16.653 347 1HB HIS 53 1HB HIS 53 8.451 3.294 -14.336 348 2HB HIS 53 2HB HIS 53 8.461 5.014 -14.006 349 HD1 HIS 53 HD1 HIS 53 6.064 2.652 -14.812 350 HD2 HIS 53 HD2 HIS 53 7.248 6.235 -16.696 351 HE1 HIS 53 HE1 HIS 53 4.058 3.472 -16.175 352 H ASP 54 H ASP 54 11.799 5.176 -16.861 353 HA ASP 54 HA ASP 54 12.118 7.861 -16.031 354 1HB ASP 54 1HB ASP 54 13.883 6.385 -16.876 355 2HB ASP 54 2HB ASP 54 13.157 6.351 -18.474 356 H PHE 55 H PHE 55 11.080 6.664 -19.255 357 HA PHE 55 HA PHE 55 9.653 9.204 -19.794 358 1HB PHE 55 2HB PHE 55 10.060 6.898 -21.715 359 2HB PHE 55 1HB PHE 55 9.624 8.558 -22.084 360 HD1 PHE 55 HD1 PHE 55 11.569 10.317 -21.053 361 HD2 PHE 55 HD2 PHE 55 12.195 6.270 -22.395 362 HE1 PHE 55 HE1 PHE 55 13.953 10.826 -21.490 363 HE2 PHE 55 HE2 PHE 55 14.579 6.781 -22.825 364 HZ PHE 55 HZ PHE 55 15.466 9.063 -22.378 Start of MODEL 15 1 1H PHE 1 1H PHE 1 -15.989 5.469 4.777 2 2H PHE 1 2H PHE 1 -15.399 4.776 6.150 3 3H PHE 1 3H PHE 1 -15.122 6.379 5.842 4 HA PHE 1 HA PHE 1 -13.127 5.063 5.374 5 1HB PHE 1 2HB PHE 1 -13.371 3.673 3.272 6 2HB PHE 1 1HB PHE 1 -13.723 2.992 4.838 7 HD1 PHE 1 HD1 PHE 1 -15.935 2.133 5.387 8 HD2 PHE 1 HD2 PHE 1 -15.276 4.215 1.655 9 HE1 PHE 1 HE1 PHE 1 -18.180 1.458 4.594 10 HE2 PHE 1 HE2 PHE 1 -17.525 3.549 0.895 11 HZ PHE 1 HZ PHE 1 -18.989 2.178 2.360 12 H GLN 2 H GLN 2 -13.047 7.531 5.140 13 HA GLN 2 HA GLN 2 -11.344 7.230 3.079 14 1HB GLN 2 1HB GLN 2 -13.416 8.349 1.831 15 2HB GLN 2 2HB GLN 2 -12.855 9.818 2.635 16 1HG GLN 2 1HG GLN 2 -10.642 9.557 1.568 17 2HG GLN 2 2HG GLN 2 -11.101 7.966 0.949 18 1HE2 GLN 2 1HE2 GLN 2 -11.779 7.923 -1.167 19 2HE2 GLN 2 2HE2 GLN 2 -12.454 9.325 -1.996 20 H GLY 3 H GLY 3 -9.628 8.890 3.385 21 1HA GLY 3 1HA GLY 3 -8.499 10.629 4.390 22 2HA GLY 3 2HA GLY 3 -10.004 11.116 5.172 23 H ASN 4 H ASN 4 -10.614 9.097 6.876 24 HA ASN 4 HA ASN 4 -8.689 9.301 9.004 25 1HB ASN 4 1HB ASN 4 -11.058 7.411 8.652 26 2HB ASN 4 2HB ASN 4 -10.080 7.518 10.115 27 1HD2 ASN 4 1HD2 ASN 4 -9.946 9.786 11.168 28 2HD2 ASN 4 2HD2 ASN 4 -11.422 10.730 11.049 29 HA PRO 5 HA PRO 5 -7.146 4.909 7.636 30 1HB PRO 5 1HB PRO 5 -7.479 4.498 4.875 31 2HB PRO 5 2HB PRO 5 -8.258 3.608 6.202 32 1HG PRO 5 1HG PRO 5 -9.253 5.797 4.539 33 2HG PRO 5 2HG PRO 5 -10.121 4.405 5.294 34 1HD PRO 5 1HD PRO 5 -10.303 6.956 6.266 35 2HD PRO 5 2HD PRO 5 -10.327 5.533 7.340 36 H CYS 6 H CYS 6 -7.217 7.199 4.802 37 HA CYS 6 HA CYS 6 -4.278 7.213 4.792 38 1HB CYS 6 1HB CYS 6 -6.403 8.098 2.866 39 2HB CYS 6 2HB CYS 6 -4.790 8.786 2.750 40 H GLU 7 H GLU 7 -4.764 8.282 7.136 41 HA GLU 7 HA GLU 7 -4.573 11.214 6.890 42 1HB GLU 7 1HB GLU 7 -4.094 11.198 9.264 43 2HB GLU 7 2HB GLU 7 -5.543 10.265 8.897 44 1HG GLU 7 1HG GLU 7 -4.342 8.159 9.211 45 2HG GLU 7 2HG GLU 7 -2.803 9.009 9.358 46 H CYS 8 H CYS 8 -2.552 8.651 6.255 47 HA CYS 8 HA CYS 8 -0.059 9.604 7.308 48 1HB CYS 8 1HB CYS 8 -1.138 7.245 5.921 49 2HB CYS 8 2HB CYS 8 0.482 7.629 5.375 50 HA PRO 9 HA PRO 9 1.508 11.952 3.982 51 1HB PRO 9 1HB PRO 9 4.199 11.721 4.181 52 2HB PRO 9 2HB PRO 9 3.220 12.331 5.550 53 1HG PRO 9 1HG PRO 9 4.302 9.529 5.130 54 2HG PRO 9 2HG PRO 9 4.348 10.529 6.616 55 1HD PRO 9 1HD PRO 9 2.434 8.593 6.027 56 2HD PRO 9 2HD PRO 9 2.160 9.935 7.158 57 H ARG 10 H ARG 10 2.675 12.019 1.944 58 HA ARG 10 HA ARG 10 2.617 9.534 0.376 59 1HB ARG 10 1HB ARG 10 3.192 12.456 -0.281 60 2HB ARG 10 2HB ARG 10 3.329 11.160 -1.478 61 1HG ARG 10 1HG ARG 10 1.006 10.552 -1.243 62 2HG ARG 10 2HG ARG 10 0.754 11.719 0.060 63 1HD ARG 10 1HD ARG 10 1.660 12.513 -2.739 64 2HD ARG 10 2HD ARG 10 -0.033 12.412 -2.283 65 HE ARG 10 HE ARG 10 1.922 14.430 -1.494 66 1HH1 ARG 10 2HH2 ARG 10 -1.288 13.101 -0.815 67 2HH1 ARG 10 1HH2 ARG 10 -1.874 14.501 0.012 68 1HH2 ARG 10 2HH1 ARG 10 1.165 16.312 -0.374 69 2HH2 ARG 10 1HH1 ARG 10 -0.435 16.360 0.263 70 H ALA 11 H ALA 11 4.427 9.246 2.446 71 HA ALA 11 HA ALA 11 7.082 9.635 1.647 72 1HB ALA 11 1HB ALA 11 5.790 7.710 3.630 73 2HB ALA 11 2HB ALA 11 7.540 7.967 3.473 74 3HB ALA 11 3HB ALA 11 6.499 9.300 4.006 75 H LEU 12 H LEU 12 8.243 8.464 0.125 76 HA LEU 12 HA LEU 12 7.110 6.139 -1.175 77 1HB LEU 12 1HB LEU 12 9.489 8.010 -1.409 78 2HB LEU 12 2HB LEU 12 9.511 6.523 -2.295 79 HG LEU 12 HG LEU 12 8.763 8.526 -3.520 80 1HD1 LEU 12 1HD1 LEU 12 7.046 7.313 -4.833 81 2HD1 LEU 12 2HD1 LEU 12 8.370 6.240 -4.363 82 3HD1 LEU 12 3HD1 LEU 12 6.823 6.168 -3.491 83 1HD2 LEU 12 1HD2 LEU 12 6.104 8.242 -2.094 84 2HD2 LEU 12 2HD2 LEU 12 7.261 9.584 -1.923 85 3HD2 LEU 12 3HD2 LEU 12 6.471 9.294 -3.473 86 H HIS 13 H HIS 13 7.427 5.407 1.445 87 HA HIS 13 HA HIS 13 9.951 3.865 1.769 88 1HB HIS 13 1HB HIS 13 8.965 5.123 3.690 89 2HB HIS 13 2HB HIS 13 7.530 4.105 3.606 90 HD1 HIS 13 HD1 HIS 13 8.409 1.290 3.708 91 HD2 HIS 13 HD2 HIS 13 10.645 4.358 5.513 92 HE1 HIS 13 HE1 HIS 13 9.914 0.169 5.500 93 H ARG 14 H ARG 14 9.191 2.884 -0.388 94 HA ARG 14 HA ARG 14 6.754 1.736 -0.739 95 1HB ARG 14 1HB ARG 14 9.318 0.790 -2.081 96 2HB ARG 14 2HB ARG 14 7.679 0.436 -2.626 97 1HG ARG 14 1HG ARG 14 7.295 2.963 -2.803 98 2HG ARG 14 2HG ARG 14 9.029 3.151 -2.525 99 1HD ARG 14 1HD ARG 14 8.730 3.214 -4.877 100 2HD ARG 14 2HD ARG 14 9.428 1.625 -4.515 101 HE ARG 14 HE ARG 14 6.578 1.467 -4.517 102 1HH1 ARG 14 2HH2 ARG 14 9.286 1.721 -6.769 103 2HH1 ARG 14 1HH2 ARG 14 8.456 1.015 -8.113 104 1HH2 ARG 14 2HH1 ARG 14 5.397 0.591 -6.343 105 2HH2 ARG 14 1HH1 ARG 14 6.199 0.345 -7.838 106 H VAL 15 H VAL 15 5.714 -0.258 -0.709 107 HA VAL 15 HA VAL 15 7.104 -2.545 0.514 108 HB VAL 15 HB VAL 15 5.428 -3.019 2.076 109 1HG1 VAL 15 1HG1 VAL 15 7.275 -1.470 2.707 110 2HG1 VAL 15 2HG1 VAL 15 6.174 -0.118 2.407 111 3HG1 VAL 15 3HG1 VAL 15 5.812 -1.284 3.703 112 1HG2 VAL 15 1HG2 VAL 15 3.551 -1.655 2.630 113 2HG2 VAL 15 2HG2 VAL 15 3.960 -0.449 1.373 114 3HG2 VAL 15 3HG2 VAL 15 3.403 -2.082 0.950 115 H CYS 16 H CYS 16 5.594 -4.601 0.410 116 HA CYS 16 HA CYS 16 3.824 -4.374 -1.984 117 1HB CYS 16 1HB CYS 16 5.541 -5.495 -2.794 118 2HB CYS 16 2HB CYS 16 6.047 -6.196 -1.260 119 H GLY 17 H GLY 17 1.861 -5.143 -1.980 120 1HA GLY 17 1HA GLY 17 0.801 -6.460 0.463 121 2HA GLY 17 2HA GLY 17 -0.155 -5.768 -0.842 122 H SER 18 H SER 18 -0.484 -8.336 0.119 123 HA SER 18 HA SER 18 0.564 -10.552 -0.696 124 1HB SER 18 1HB SER 18 -1.403 -11.512 -0.142 125 2HB SER 18 2HB SER 18 -1.807 -9.888 0.349 126 HG SER 18 HG SER 18 -2.859 -9.625 -1.886 127 H ASP 19 H ASP 19 -1.283 -8.783 -2.853 128 HA ASP 19 HA ASP 19 -1.463 -10.175 -5.192 129 1HB ASP 19 1HB ASP 19 -1.394 -7.256 -4.348 130 2HB ASP 19 2HB ASP 19 -2.107 -7.743 -5.869 131 H GLY 20 H GLY 20 1.501 -9.122 -3.880 132 1HA GLY 20 1HA GLY 20 3.622 -8.812 -4.831 133 2HA GLY 20 2HA GLY 20 2.943 -8.952 -6.454 134 H ASN 21 H ASN 21 0.889 -6.999 -5.069 135 HA ASN 21 HA ASN 21 1.379 -4.764 -6.636 136 1HB ASN 21 1HB ASN 21 -0.770 -5.753 -5.940 137 2HB ASN 21 2HB ASN 21 -0.436 -5.318 -4.251 138 1HD2 ASN 21 1HD2 ASN 21 -0.037 -3.100 -7.208 139 2HD2 ASN 21 2HD2 ASN 21 -1.489 -2.258 -6.717 140 H THR 22 H THR 22 3.419 -3.736 -6.092 141 HA THR 22 HA THR 22 4.019 -3.052 -3.463 142 HB THR 22 HB THR 22 5.122 -1.860 -5.997 143 HG1 THR 22 HG1 THR 22 5.836 -3.838 -6.011 144 1HG2 THR 22 1HG2 THR 22 7.050 -1.186 -4.655 145 2HG2 THR 22 2HG2 THR 22 5.609 -0.410 -3.967 146 3HG2 THR 22 3HG2 THR 22 6.319 -1.832 -3.188 147 H TYR 23 H TYR 23 3.762 -1.102 -2.295 148 HA TYR 23 HA TYR 23 1.945 1.013 -3.333 149 1HB TYR 23 1HB TYR 23 2.309 -0.138 -0.521 150 2HB TYR 23 2HB TYR 23 1.398 1.310 -0.881 151 HD1 TYR 23 HD1 TYR 23 -0.875 1.205 -1.666 152 HD2 TYR 23 HD2 TYR 23 1.496 -2.389 -1.413 153 HE1 TYR 23 HE1 TYR 23 -2.894 -0.149 -2.128 154 HE2 TYR 23 HE2 TYR 23 -0.512 -3.739 -1.916 155 HH TYR 23 HH TYR 23 -2.667 -3.146 -3.327 156 H SER 24 H SER 24 2.589 3.171 -2.615 157 HA SER 24 HA SER 24 5.267 3.792 -2.428 158 1HB SER 24 1HB SER 24 2.946 5.383 -1.286 159 2HB SER 24 2HB SER 24 4.511 6.020 -1.824 160 HG SER 24 HG SER 24 3.966 5.573 -3.916 161 H ASN 25 H ASN 25 3.049 2.898 0.270 162 HA ASN 25 HA ASN 25 5.234 2.451 2.029 163 1HB ASN 25 1HB ASN 25 4.513 4.094 3.804 164 2HB ASN 25 2HB ASN 25 5.219 4.835 2.409 165 1HD2 ASN 25 1HD2 ASN 25 4.132 6.581 1.655 166 2HD2 ASN 25 2HD2 ASN 25 2.537 7.073 2.239 167 HA PRO 26 HA PRO 26 2.188 -0.342 3.457 168 1HB PRO 26 1HB PRO 26 2.635 -0.761 6.112 169 2HB PRO 26 2HB PRO 26 3.767 -1.303 4.847 170 1HG PRO 26 1HG PRO 26 3.932 1.166 6.570 171 2HG PRO 26 2HG PRO 26 5.241 0.027 6.128 172 1HD PRO 26 1HD PRO 26 4.808 2.426 4.895 173 2HD PRO 26 2HD PRO 26 5.532 1.056 4.044 174 H CYS 27 H CYS 27 2.199 2.864 4.696 175 HA CYS 27 HA CYS 27 -0.101 2.605 6.431 176 1HB CYS 27 1HB CYS 27 1.876 4.424 6.384 177 2HB CYS 27 2HB CYS 27 0.799 5.221 5.256 178 H MET 28 H MET 28 0.535 3.752 3.036 179 HA MET 28 HA MET 28 -2.092 4.540 2.408 180 1HB MET 28 1HB MET 28 -0.219 5.064 1.011 181 2HB MET 28 2HB MET 28 0.242 3.396 0.791 182 1HG MET 28 1HG MET 28 -1.568 2.887 -0.556 183 2HG MET 28 2HG MET 28 -2.482 4.296 0.005 184 1HE MET 28 1HE MET 28 0.024 2.957 -2.688 185 2HE MET 28 2HE MET 28 0.818 4.453 -3.214 186 3HE MET 28 3HE MET 28 1.090 3.839 -1.560 187 H LEU 29 H LEU 29 -0.354 1.533 2.063 188 HA LEU 29 HA LEU 29 -2.369 -0.095 0.987 189 1HB LEU 29 1HB LEU 29 -0.329 -0.995 1.007 190 2HB LEU 29 2HB LEU 29 0.006 -0.686 2.734 191 HG LEU 29 HG LEU 29 -1.454 -2.855 1.493 192 1HD1 LEU 29 1HD1 LEU 29 1.252 -2.876 2.836 193 2HD1 LEU 29 2HD1 LEU 29 0.439 -4.245 2.029 194 3HD1 LEU 29 3HD1 LEU 29 0.967 -2.866 1.083 195 1HD2 LEU 29 1HD2 LEU 29 -2.400 -2.741 3.737 196 2HD2 LEU 29 2HD2 LEU 29 -1.169 -3.978 3.823 197 3HD2 LEU 29 3HD2 LEU 29 -0.797 -2.368 4.438 198 H THR 30 H THR 30 -1.403 -0.020 4.402 199 HA THR 30 HA THR 30 -3.713 -1.370 5.300 200 HB THR 30 HB THR 30 -1.505 -0.510 6.560 201 HG1 THR 30 HG1 THR 30 -2.384 -1.495 8.324 202 1HG2 THR 30 1HG2 THR 30 -2.045 0.961 8.367 203 2HG2 THR 30 2HG2 THR 30 -2.411 1.768 6.830 204 3HG2 THR 30 3HG2 THR 30 -3.735 1.102 7.810 205 H CYS 31 H CYS 31 -3.339 2.124 4.699 206 HA CYS 31 HA CYS 31 -5.729 3.039 5.697 207 1HB CYS 31 1HB CYS 31 -4.509 4.814 4.853 208 2HB CYS 31 2HB CYS 31 -3.853 3.884 3.554 209 H ALA 32 H ALA 32 -5.071 2.094 2.346 210 HA ALA 32 HA ALA 32 -7.582 1.804 1.218 211 1HB ALA 32 1HB ALA 32 -6.564 0.312 -0.314 212 2HB ALA 32 2HB ALA 32 -5.457 1.672 0.078 213 3HB ALA 32 3HB ALA 32 -5.181 0.052 0.773 214 H LYS 33 H LYS 33 -5.776 -0.614 2.988 215 HA LYS 33 HA LYS 33 -7.492 -2.834 2.821 216 1HB LYS 33 1HB LYS 33 -5.158 -2.774 3.788 217 2HB LYS 33 2HB LYS 33 -5.868 -2.123 5.273 218 1HG LYS 33 1HG LYS 33 -7.322 -4.048 5.488 219 2HG LYS 33 2HG LYS 33 -6.713 -4.713 3.958 220 1HD LYS 33 1HD LYS 33 -4.598 -5.148 4.745 221 2HD LYS 33 2HD LYS 33 -4.754 -4.178 6.138 222 1HE LYS 33 1HE LYS 33 -6.553 -6.546 5.519 223 2HE LYS 33 2HE LYS 33 -5.061 -6.731 6.434 224 1HZ LYS 33 1HZ LYS 33 -6.033 -5.249 8.127 225 2HZ LYS 33 2HZ LYS 33 -7.406 -5.105 7.224 226 3HZ LYS 33 3HZ LYS 33 -7.003 -6.560 7.863 227 H HIS 34 H HIS 34 -7.404 -0.445 5.457 228 HA HIS 34 HA HIS 34 -9.925 -1.258 6.615 229 1HB HIS 34 1HB HIS 34 -8.151 1.216 6.807 230 2HB HIS 34 2HB HIS 34 -9.632 1.026 7.703 231 HD1 HIS 34 HD1 HIS 34 -6.047 -0.200 7.521 232 HD2 HIS 34 HD2 HIS 34 -9.597 -1.088 9.617 233 HE1 HIS 34 HE1 HIS 34 -5.385 -1.703 9.502 234 H GLU 35 H GLU 35 -8.963 0.936 4.077 235 HA GLU 35 HA GLU 35 -11.455 2.476 4.187 236 1HB GLU 35 1HB GLU 35 -9.079 3.196 3.292 237 2HB GLU 35 2HB GLU 35 -9.687 2.538 1.773 238 1HG GLU 35 1HG GLU 35 -11.576 4.114 1.934 239 2HG GLU 35 2HG GLU 35 -10.938 4.777 3.402 240 H GLY 36 H GLY 36 -10.446 -0.333 2.335 241 1HA GLY 36 1HA GLY 36 -13.102 -1.178 1.683 242 2HA GLY 36 2HA GLY 36 -12.467 -0.219 0.346 243 H ASN 37 H ASN 37 -10.094 -2.165 2.142 244 HA ASN 37 HA ASN 37 -10.239 -4.300 0.069 245 1HB ASN 37 1HB ASN 37 -8.387 -2.314 -0.274 246 2HB ASN 37 2HB ASN 37 -7.532 -3.202 0.885 247 1HD2 ASN 37 1HD2 ASN 37 -6.519 -2.867 -1.645 248 2HD2 ASN 37 2HD2 ASN 37 -6.485 -4.453 -2.393 249 HA PRO 38 HA PRO 38 -9.651 -5.220 4.704 250 1HB PRO 38 1HB PRO 38 -11.628 -7.135 5.094 251 2HB PRO 38 2HB PRO 38 -11.841 -5.372 5.313 252 1HG PRO 38 1HG PRO 38 -12.527 -7.051 2.889 253 2HG PRO 38 2HG PRO 38 -13.529 -5.799 3.688 254 1HD PRO 38 1HD PRO 38 -12.091 -5.240 1.454 255 2HD PRO 38 2HD PRO 38 -12.215 -4.044 2.784 256 H ASP 39 H ASP 39 -10.068 -7.242 1.954 257 HA ASP 39 HA ASP 39 -8.872 -9.688 2.447 258 1HB ASP 39 1HB ASP 39 -9.101 -7.798 0.056 259 2HB ASP 39 2HB ASP 39 -8.609 -9.466 -0.078 260 H LEU 40 H LEU 40 -7.393 -6.550 1.819 261 HA LEU 40 HA LEU 40 -4.805 -7.532 0.803 262 1HB LEU 40 1HB LEU 40 -5.300 -5.389 0.005 263 2HB LEU 40 2HB LEU 40 -6.112 -4.924 1.489 264 HG LEU 40 HG LEU 40 -4.142 -4.520 2.628 265 1HD1 LEU 40 1HD1 LEU 40 -2.053 -4.854 1.963 266 2HD1 LEU 40 2HD1 LEU 40 -2.742 -5.926 0.729 267 3HD1 LEU 40 3HD1 LEU 40 -2.370 -4.276 0.280 268 1HD2 LEU 40 1HD2 LEU 40 -5.228 -2.654 1.417 269 2HD2 LEU 40 2HD2 LEU 40 -3.493 -2.406 1.534 270 3HD2 LEU 40 3HD2 LEU 40 -4.207 -2.955 0.014 271 H VAL 41 H VAL 41 -2.844 -7.337 1.959 272 HA VAL 41 HA VAL 41 -2.788 -6.944 4.803 273 HB VAL 41 HB VAL 41 -1.596 -9.100 5.095 274 1HG1 VAL 41 1HG1 VAL 41 -3.485 -10.520 5.294 275 2HG1 VAL 41 2HG1 VAL 41 -4.041 -8.853 5.617 276 3HG1 VAL 41 3HG1 VAL 41 -4.381 -9.639 4.048 277 1HG2 VAL 41 1HG2 VAL 41 -1.818 -10.936 3.514 278 2HG2 VAL 41 2HG2 VAL 41 -2.735 -9.917 2.390 279 3HG2 VAL 41 3HG2 VAL 41 -1.030 -9.567 2.741 280 H GLN 42 H GLN 42 -0.661 -6.328 5.412 281 HA GLN 42 HA GLN 42 1.278 -5.785 3.256 282 1HB GLN 42 1HB GLN 42 0.951 -4.094 5.045 283 2HB GLN 42 2HB GLN 42 1.418 -5.284 6.255 284 1HG GLN 42 1HG GLN 42 3.512 -5.363 4.343 285 2HG GLN 42 2HG GLN 42 3.098 -3.665 4.425 286 1HE2 GLN 42 1HE2 GLN 42 3.855 -6.528 6.450 287 2HE2 GLN 42 2HE2 GLN 42 4.671 -5.604 7.723 288 H VAL 43 H VAL 43 1.532 -7.914 2.587 289 HA VAL 43 HA VAL 43 1.977 -10.191 4.096 290 HB VAL 43 HB VAL 43 3.283 -10.946 1.975 291 1HG1 VAL 43 1HG1 VAL 43 0.462 -10.073 1.428 292 2HG1 VAL 43 2HG1 VAL 43 1.307 -11.559 0.943 293 3HG1 VAL 43 3HG1 VAL 43 0.800 -11.356 2.615 294 1HG2 VAL 43 1HG2 VAL 43 2.703 -9.667 -0.066 295 2HG2 VAL 43 2HG2 VAL 43 2.003 -8.377 0.919 296 3HG2 VAL 43 3HG2 VAL 43 3.740 -8.704 1.000 297 H HIS 44 H HIS 44 4.282 -7.742 2.908 298 HA HIS 44 HA HIS 44 5.712 -7.974 5.324 299 1HB HIS 44 1HB HIS 44 6.882 -9.749 3.863 300 2HB HIS 44 2HB HIS 44 7.403 -8.412 2.834 301 HD1 HIS 44 HD1 HIS 44 7.514 -8.869 6.728 302 HD2 HIS 44 HD2 HIS 44 9.925 -7.991 3.385 303 HE1 HIS 44 HE1 HIS 44 9.854 -8.334 7.621 304 H GLU 45 H GLU 45 7.334 -6.101 5.391 305 HA GLU 45 HA GLU 45 6.485 -3.887 3.651 306 1HB GLU 45 1HB GLU 45 7.549 -2.426 5.099 307 2HB GLU 45 2HB GLU 45 6.720 -3.578 6.093 308 1HG GLU 45 1HG GLU 45 8.598 -3.730 7.260 309 2HG GLU 45 2HG GLU 45 9.137 -4.821 6.002 310 H GLY 46 H GLY 46 9.087 -2.704 3.202 311 1HA GLY 46 1HA GLY 46 10.365 -2.665 1.321 312 2HA GLY 46 2HA GLY 46 10.669 -4.389 1.595 313 HA PRO 47 HA PRO 47 7.618 -3.590 -1.997 314 1HB PRO 47 1HB PRO 47 8.980 -2.834 -4.180 315 2HB PRO 47 2HB PRO 47 8.640 -1.682 -2.845 316 1HG PRO 47 1HG PRO 47 11.203 -3.261 -3.276 317 2HG PRO 47 2HG PRO 47 11.028 -1.488 -3.052 318 1HD PRO 47 1HD PRO 47 11.551 -3.172 -0.955 319 2HD PRO 47 2HD PRO 47 10.512 -1.729 -0.768 320 H CYS 48 H CYS 48 7.100 -5.025 -3.725 321 HA CYS 48 HA CYS 48 8.782 -7.484 -3.917 322 1HB CYS 48 1HB CYS 48 5.931 -6.889 -4.784 323 2HB CYS 48 2HB CYS 48 6.814 -8.297 -5.314 324 H ASP 49 H ASP 49 6.728 -5.644 -6.178 325 HA ASP 49 HA ASP 49 8.590 -5.131 -8.179 326 1HB ASP 49 1HB ASP 49 7.967 -6.883 -9.699 327 2HB ASP 49 2HB ASP 49 8.384 -7.689 -8.191 328 H GLU 50 H GLU 50 6.822 -5.072 -10.271 329 HA GLU 50 HA GLU 50 4.393 -5.103 -10.425 330 1HB GLU 50 1HB GLU 50 3.748 -3.815 -8.516 331 2HB GLU 50 2HB GLU 50 4.647 -2.385 -9.072 332 1HG GLU 50 1HG GLU 50 3.018 -2.054 -10.850 333 2HG GLU 50 2HG GLU 50 2.275 -3.630 -10.521 334 H HIS 51 H HIS 51 6.769 -2.553 -11.059 335 HA HIS 51 HA HIS 51 5.931 -2.642 -13.915 336 1HB HIS 51 1HB HIS 51 5.161 -0.548 -12.735 337 2HB HIS 51 2HB HIS 51 6.853 -0.118 -12.506 338 HD1 HIS 51 HD1 HIS 51 7.894 -0.865 -15.609 339 HD2 HIS 51 HD2 HIS 51 4.416 1.258 -14.414 340 HE1 HIS 51 HE1 HIS 51 7.168 0.505 -17.565 341 H ASP 52 H ASP 52 7.481 -3.709 -14.859 342 HA ASP 52 HA ASP 52 10.170 -3.954 -14.183 343 1HB ASP 52 1HB ASP 52 10.442 -4.643 -16.564 344 2HB ASP 52 2HB ASP 52 9.137 -5.478 -15.719 345 H HIS 53 H HIS 53 11.865 -2.612 -14.385 346 HA HIS 53 HA HIS 53 11.591 -0.021 -15.801 347 1HB HIS 53 1HB HIS 53 13.153 0.863 -14.183 348 2HB HIS 53 2HB HIS 53 11.763 0.152 -13.374 349 HD1 HIS 53 HD1 HIS 53 15.276 -1.049 -14.373 350 HD2 HIS 53 HD2 HIS 53 12.393 -1.368 -11.334 351 HE1 HIS 53 HE1 HIS 53 16.314 -2.554 -12.505 352 H ASP 54 H ASP 54 12.260 -2.460 -17.214 353 HA ASP 54 HA ASP 54 15.120 -2.782 -17.390 354 1HB ASP 54 1HB ASP 54 13.241 -4.504 -17.790 355 2HB ASP 54 2HB ASP 54 13.057 -3.782 -19.386 356 H PHE 55 H PHE 55 16.264 -2.638 -19.582 357 HA PHE 55 HA PHE 55 15.494 -0.405 -21.309 358 1HB PHE 55 2HB PHE 55 16.415 0.756 -19.303 359 2HB PHE 55 1HB PHE 55 17.915 -0.144 -19.471 360 HD1 PHE 55 HD1 PHE 55 19.482 0.351 -21.345 361 HD2 PHE 55 HD2 PHE 55 15.877 2.632 -20.763 362 HE1 PHE 55 HE1 PHE 55 20.374 2.139 -22.825 363 HE2 PHE 55 HE2 PHE 55 16.761 4.413 -22.253 364 HZ PHE 55 HZ PHE 55 19.006 4.165 -23.296 Start of MODEL 16 1 1H PHE 1 1H PHE 1 -16.244 4.764 4.173 2 2H PHE 1 2H PHE 1 -15.834 6.355 3.962 3 3H PHE 1 3H PHE 1 -16.065 5.375 2.655 4 HA PHE 1 HA PHE 1 -13.820 5.121 4.585 5 1HB PHE 1 2HB PHE 1 -13.567 3.525 2.215 6 2HB PHE 1 1HB PHE 1 -13.408 3.170 3.918 7 HD1 PHE 1 HD1 PHE 1 -15.282 2.204 5.232 8 HD2 PHE 1 HD2 PHE 1 -15.656 3.019 1.006 9 HE1 PHE 1 HE1 PHE 1 -17.383 0.887 5.155 10 HE2 PHE 1 HE2 PHE 1 -17.750 1.692 0.941 11 HZ PHE 1 HZ PHE 1 -18.619 0.633 3.014 12 H GLN 2 H GLN 2 -13.337 7.199 4.489 13 HA GLN 2 HA GLN 2 -11.132 7.268 2.936 14 1HB GLN 2 1HB GLN 2 -12.933 8.443 1.348 15 2HB GLN 2 2HB GLN 2 -12.778 9.765 2.507 16 1HG GLN 2 1HG GLN 2 -10.139 9.331 1.992 17 2HG GLN 2 2HG GLN 2 -10.803 8.652 0.518 18 1HE2 GLN 2 1HE2 GLN 2 -12.273 10.164 -0.809 19 2HE2 GLN 2 2HE2 GLN 2 -11.966 11.890 -0.649 20 H GLY 3 H GLY 3 -9.856 8.993 3.854 21 1HA GLY 3 1HA GLY 3 -9.247 10.815 5.218 22 2HA GLY 3 2HA GLY 3 -10.970 11.059 5.508 23 H ASN 4 H ASN 4 -10.008 7.997 6.444 24 HA ASN 4 HA ASN 4 -9.112 8.731 9.112 25 1HB ASN 4 1HB ASN 4 -11.733 8.030 8.922 26 2HB ASN 4 2HB ASN 4 -11.034 6.438 9.196 27 1HD2 ASN 4 1HD2 ASN 4 -8.737 7.314 10.850 28 2HD2 ASN 4 2HD2 ASN 4 -9.440 7.931 12.337 29 HA PRO 5 HA PRO 5 -7.444 4.342 7.747 30 1HB PRO 5 1HB PRO 5 -7.621 4.216 4.934 31 2HB PRO 5 2HB PRO 5 -8.464 3.181 6.122 32 1HG PRO 5 1HG PRO 5 -9.399 5.541 4.636 33 2HG PRO 5 2HG PRO 5 -10.280 4.053 5.171 34 1HD PRO 5 1HD PRO 5 -10.637 6.397 6.447 35 2HD PRO 5 2HD PRO 5 -10.550 4.868 7.349 36 H CYS 6 H CYS 6 -7.425 7.039 5.320 37 HA CYS 6 HA CYS 6 -4.467 7.000 5.297 38 1HB CYS 6 1HB CYS 6 -6.596 8.122 3.500 39 2HB CYS 6 2HB CYS 6 -5.017 8.888 3.536 40 H GLU 7 H GLU 7 -3.629 8.041 7.000 41 HA GLU 7 HA GLU 7 -4.145 10.947 7.199 42 1HB GLU 7 1HB GLU 7 -5.438 9.605 8.951 43 2HB GLU 7 2HB GLU 7 -3.881 9.144 9.642 44 1HG GLU 7 1HG GLU 7 -3.361 11.606 9.932 45 2HG GLU 7 2HG GLU 7 -4.952 11.987 9.272 46 H CYS 8 H CYS 8 -2.146 10.172 5.629 47 HA CYS 8 HA CYS 8 0.330 9.968 7.247 48 1HB CYS 8 1HB CYS 8 -1.026 7.888 5.605 49 2HB CYS 8 2HB CYS 8 0.699 8.034 5.325 50 HA PRO 9 HA PRO 9 2.185 12.291 4.074 51 1HB PRO 9 1HB PRO 9 4.822 11.707 4.270 52 2HB PRO 9 2HB PRO 9 3.917 12.356 5.673 53 1HG PRO 9 1HG PRO 9 4.573 9.450 5.066 54 2HG PRO 9 2HG PRO 9 4.831 10.344 6.600 55 1HD PRO 9 1HD PRO 9 2.624 8.782 6.090 56 2HD PRO 9 2HD PRO 9 2.568 10.203 7.158 57 H ARG 10 H ARG 10 3.489 12.300 2.085 58 HA ARG 10 HA ARG 10 3.228 9.863 0.422 59 1HB ARG 10 1HB ARG 10 3.949 12.767 -0.172 60 2HB ARG 10 2HB ARG 10 4.218 11.478 -1.337 61 1HG ARG 10 1HG ARG 10 2.188 12.525 -1.903 62 2HG ARG 10 2HG ARG 10 1.846 10.884 -1.352 63 1HD ARG 10 1HD ARG 10 1.002 11.727 0.781 64 2HD ARG 10 2HD ARG 10 1.508 13.383 0.361 65 HE ARG 10 HE ARG 10 -0.169 12.449 -1.682 66 1HH1 ARG 10 2HH2 ARG 10 -0.503 13.182 1.765 67 2HH1 ARG 10 1HH2 ARG 10 -2.126 13.758 1.650 68 1HH2 ARG 10 2HH1 ARG 10 -2.359 13.148 -1.852 69 2HH2 ARG 10 1HH1 ARG 10 -3.212 13.698 -0.459 70 H ALA 11 H ALA 11 4.889 9.373 2.575 71 HA ALA 11 HA ALA 11 7.587 9.635 1.884 72 1HB ALA 11 1HB ALA 11 7.901 7.846 3.610 73 2HB ALA 11 2HB ALA 11 6.930 9.204 4.210 74 3HB ALA 11 3HB ALA 11 6.136 7.683 3.722 75 H LEU 12 H LEU 12 8.593 8.564 0.236 76 HA LEU 12 HA LEU 12 7.312 6.502 -1.305 77 1HB LEU 12 1HB LEU 12 9.881 8.118 -1.281 78 2HB LEU 12 2HB LEU 12 9.809 6.729 -2.316 79 HG LEU 12 HG LEU 12 9.300 8.896 -3.359 80 1HD1 LEU 12 1HD1 LEU 12 8.731 6.735 -4.422 81 2HD1 LEU 12 2HD1 LEU 12 7.145 6.741 -3.618 82 3HD1 LEU 12 3HD1 LEU 12 7.539 7.972 -4.840 83 1HD2 LEU 12 1HD2 LEU 12 7.863 9.958 -1.742 84 2HD2 LEU 12 2HD2 LEU 12 7.072 9.850 -3.316 85 3HD2 LEU 12 3HD2 LEU 12 6.590 8.740 -2.018 86 H HIS 13 H HIS 13 7.464 5.440 1.220 87 HA HIS 13 HA HIS 13 9.722 3.483 1.265 88 1HB HIS 13 1HB HIS 13 7.635 4.355 3.219 89 2HB HIS 13 2HB HIS 13 7.905 2.621 3.164 90 HD1 HIS 13 HD1 HIS 13 9.849 1.656 4.470 91 HD2 HIS 13 HD2 HIS 13 10.113 5.811 3.661 92 HE1 HIS 13 HE1 HIS 13 11.916 2.546 5.710 93 H ARG 14 H ARG 14 9.076 2.828 -1.034 94 HA ARG 14 HA ARG 14 6.514 1.713 -1.512 95 1HB ARG 14 1HB ARG 14 9.202 0.977 -2.725 96 2HB ARG 14 2HB ARG 14 7.625 0.379 -3.292 97 1HG ARG 14 1HG ARG 14 6.870 2.513 -3.948 98 2HG ARG 14 2HG ARG 14 8.231 3.337 -3.175 99 1HD ARG 14 1HD ARG 14 8.411 3.030 -5.699 100 2HD ARG 14 2HD ARG 14 9.791 2.559 -4.694 101 HE ARG 14 HE ARG 14 8.143 0.267 -5.142 102 1HH1 ARG 14 2HH2 ARG 14 10.621 2.400 -6.473 103 2HH1 ARG 14 1HH2 ARG 14 11.324 1.273 -7.575 104 1HH2 ARG 14 2HH1 ARG 14 8.907 -1.283 -7.164 105 2HH2 ARG 14 1HH1 ARG 14 10.201 -0.566 -8.096 106 H VAL 15 H VAL 15 5.598 -0.324 -1.281 107 HA VAL 15 HA VAL 15 7.122 -2.507 0.026 108 HB VAL 15 HB VAL 15 5.345 -2.688 1.746 109 1HG1 VAL 15 1HG1 VAL 15 6.551 0.055 1.849 110 2HG1 VAL 15 2HG1 VAL 15 6.140 -1.013 3.179 111 3HG1 VAL 15 3HG1 VAL 15 7.501 -1.404 2.084 112 1HG2 VAL 15 1HG2 VAL 15 3.844 -0.841 2.189 113 2HG2 VAL 15 2HG2 VAL 15 4.402 0.040 0.753 114 3HG2 VAL 15 3HG2 VAL 15 3.506 -1.500 0.600 115 H CYS 16 H CYS 16 5.739 -4.528 0.176 116 HA CYS 16 HA CYS 16 3.871 -4.651 -2.150 117 1HB CYS 16 1HB CYS 16 5.921 -5.867 -2.279 118 2HB CYS 16 2HB CYS 16 5.661 -6.652 -0.767 119 H GLY 17 H GLY 17 1.780 -5.225 -1.879 120 1HA GLY 17 1HA GLY 17 0.879 -6.436 0.683 121 2HA GLY 17 2HA GLY 17 -0.162 -5.751 -0.554 122 H SER 18 H SER 18 -0.370 -8.333 0.431 123 HA SER 18 HA SER 18 0.820 -10.418 -0.396 124 1HB SER 18 1HB SER 18 -1.135 -11.722 0.056 125 2HB SER 18 2HB SER 18 -1.168 -10.298 1.040 126 HG SER 18 HG SER 18 -3.205 -10.719 -0.029 127 H ASP 19 H ASP 19 -1.418 -9.035 -2.785 128 HA ASP 19 HA ASP 19 -1.149 -11.215 -4.634 129 1HB ASP 19 1HB ASP 19 -2.966 -9.387 -4.510 130 2HB ASP 19 2HB ASP 19 -1.816 -8.353 -5.335 131 H GLY 20 H GLY 20 1.355 -9.308 -3.645 132 1HA GLY 20 1HA GLY 20 3.450 -8.878 -4.723 133 2HA GLY 20 2HA GLY 20 2.721 -9.176 -6.295 134 H ASN 21 H ASN 21 0.663 -7.371 -4.374 135 HA ASN 21 HA ASN 21 0.518 -5.265 -6.191 136 1HB ASN 21 1HB ASN 21 -1.225 -6.543 -4.658 137 2HB ASN 21 2HB ASN 21 -0.845 -5.347 -3.475 138 1HD2 ASN 21 1HD2 ASN 21 -1.757 -5.669 -6.975 139 2HD2 ASN 21 2HD2 ASN 21 -2.924 -4.367 -6.907 140 H THR 22 H THR 22 2.630 -4.085 -6.026 141 HA THR 22 HA THR 22 3.514 -3.176 -3.561 142 HB THR 22 HB THR 22 4.136 -1.937 -6.248 143 HG1 THR 22 HG1 THR 22 5.845 -3.351 -6.193 144 1HG2 THR 22 1HG2 THR 22 4.934 -0.523 -4.289 145 2HG2 THR 22 2HG2 THR 22 5.815 -1.942 -3.692 146 3HG2 THR 22 3HG2 THR 22 6.255 -1.221 -5.239 147 H TYR 23 H TYR 23 3.355 -1.201 -2.410 148 HA TYR 23 HA TYR 23 1.400 0.842 -3.293 149 1HB TYR 23 1HB TYR 23 1.844 -0.379 -0.531 150 2HB TYR 23 2HB TYR 23 1.058 1.159 -0.777 151 HD1 TYR 23 HD1 TYR 23 -1.263 1.296 -1.539 152 HD2 TYR 23 HD2 TYR 23 0.807 -2.485 -1.386 153 HE1 TYR 23 HE1 TYR 23 -3.378 0.117 -2.093 154 HE2 TYR 23 HE2 TYR 23 -1.279 -3.657 -1.967 155 HH TYR 23 HH TYR 23 -3.257 -3.046 -3.340 156 H SER 24 H SER 24 2.038 3.007 -2.600 157 HA SER 24 HA SER 24 4.756 3.566 -2.713 158 1HB SER 24 1HB SER 24 3.769 5.908 -2.069 159 2HB SER 24 2HB SER 24 3.353 5.159 -3.620 160 HG SER 24 HG SER 24 1.530 5.975 -2.468 161 H ASN 25 H ASN 25 2.736 2.854 0.069 162 HA ASN 25 HA ASN 25 4.874 2.649 1.766 163 1HB ASN 25 1HB ASN 25 4.226 4.296 3.556 164 2HB ASN 25 2HB ASN 25 5.069 4.925 2.176 165 1HD2 ASN 25 1HD2 ASN 25 4.291 6.809 1.494 166 2HD2 ASN 25 2HD2 ASN 25 2.744 7.503 2.021 167 HA PRO 26 HA PRO 26 2.080 -0.118 3.448 168 1HB PRO 26 1HB PRO 26 2.881 -0.472 6.050 169 2HB PRO 26 2HB PRO 26 3.804 -1.037 4.621 170 1HG PRO 26 1HG PRO 26 4.255 1.465 6.237 171 2HG PRO 26 2HG PRO 26 5.463 0.264 5.659 172 1HD PRO 26 1HD PRO 26 4.983 2.594 4.371 173 2HD PRO 26 2HD PRO 26 5.388 1.117 3.478 174 H CYS 27 H CYS 27 2.248 3.070 4.806 175 HA CYS 27 HA CYS 27 -0.163 2.909 6.365 176 1HB CYS 27 1HB CYS 27 1.680 4.767 6.366 177 2HB CYS 27 2HB CYS 27 0.775 5.433 5.011 178 H MET 28 H MET 28 0.539 4.001 2.965 179 HA MET 28 HA MET 28 -2.159 4.378 2.201 180 1HB MET 28 1HB MET 28 0.270 3.589 0.551 181 2HB MET 28 2HB MET 28 -1.304 3.796 -0.140 182 1HG MET 28 1HG MET 28 -0.206 5.977 1.644 183 2HG MET 28 2HG MET 28 0.464 5.787 0.031 184 1HE MET 28 1HE MET 28 -2.262 4.884 -1.661 185 2HE MET 28 2HE MET 28 -2.471 6.506 -2.343 186 3HE MET 28 3HE MET 28 -0.833 5.832 -2.123 187 H LEU 29 H LEU 29 -0.255 1.351 2.211 188 HA LEU 29 HA LEU 29 -2.258 -0.403 1.190 189 1HB LEU 29 1HB LEU 29 -0.090 -1.114 1.388 190 2HB LEU 29 2HB LEU 29 -0.001 -0.812 3.147 191 HG LEU 29 HG LEU 29 -1.322 -2.991 1.765 192 1HD1 LEU 29 1HD1 LEU 29 0.537 -4.397 2.577 193 2HD1 LEU 29 2HD1 LEU 29 1.077 -3.112 1.498 194 3HD1 LEU 29 3HD1 LEU 29 1.296 -2.938 3.251 195 1HD2 LEU 29 1HD2 LEU 29 -2.434 -2.822 3.935 196 2HD2 LEU 29 2HD2 LEU 29 -1.251 -4.109 4.101 197 3HD2 LEU 29 3HD2 LEU 29 -0.872 -2.513 4.752 198 H THR 30 H THR 30 -1.398 0.000 4.653 199 HA THR 30 HA THR 30 -3.731 -1.354 5.481 200 HB THR 30 HB THR 30 -1.699 -0.631 6.891 201 HG1 THR 30 HG1 THR 30 -4.354 -0.678 7.856 202 1HG2 THR 30 1HG2 THR 30 -2.015 1.229 8.361 203 2HG2 THR 30 2HG2 THR 30 -2.118 1.791 6.678 204 3HG2 THR 30 3HG2 THR 30 -3.596 1.613 7.639 205 H CYS 31 H CYS 31 -3.371 2.080 4.700 206 HA CYS 31 HA CYS 31 -5.749 3.023 5.670 207 1HB CYS 31 1HB CYS 31 -4.333 4.706 4.820 208 2HB CYS 31 2HB CYS 31 -3.930 3.781 3.391 209 H ALA 32 H ALA 32 -5.049 2.144 2.276 210 HA ALA 32 HA ALA 32 -7.510 1.776 1.132 211 1HB ALA 32 1HB ALA 32 -5.382 1.574 0.014 212 2HB ALA 32 2HB ALA 32 -5.067 0.034 0.855 213 3HB ALA 32 3HB ALA 32 -6.435 0.146 -0.279 214 H LYS 33 H LYS 33 -5.746 -0.579 3.059 215 HA LYS 33 HA LYS 33 -7.495 -2.789 2.860 216 1HB LYS 33 1HB LYS 33 -5.170 -2.755 3.872 217 2HB LYS 33 2HB LYS 33 -5.902 -2.107 5.344 218 1HG LYS 33 1HG LYS 33 -7.378 -4.035 5.515 219 2HG LYS 33 2HG LYS 33 -6.735 -4.687 3.995 220 1HD LYS 33 1HD LYS 33 -4.639 -5.136 4.834 221 2HD LYS 33 2HD LYS 33 -4.842 -4.148 6.219 222 1HE LYS 33 1HE LYS 33 -6.608 -6.540 5.602 223 2HE LYS 33 2HE LYS 33 -5.111 -6.710 6.519 224 1HZ LYS 33 1HZ LYS 33 -7.064 -6.542 7.940 225 2HZ LYS 33 2HZ LYS 33 -6.075 -5.247 8.207 226 3HZ LYS 33 3HZ LYS 33 -7.449 -5.078 7.307 227 H HIS 34 H HIS 34 -7.399 -0.428 5.557 228 HA HIS 34 HA HIS 34 -9.974 -1.244 6.597 229 1HB HIS 34 1HB HIS 34 -7.915 0.858 7.194 230 2HB HIS 34 2HB HIS 34 -9.563 1.272 7.601 231 HD1 HIS 34 HD1 HIS 34 -6.794 -0.106 9.350 232 HD2 HIS 34 HD2 HIS 34 -10.873 -1.068 8.949 233 HE1 HIS 34 HE1 HIS 34 -7.418 -1.547 11.377 234 H GLU 35 H GLU 35 -9.011 0.904 3.993 235 HA GLU 35 HA GLU 35 -11.464 2.445 4.125 236 1HB GLU 35 1HB GLU 35 -9.074 2.823 2.841 237 2HB GLU 35 2HB GLU 35 -10.107 2.297 1.507 238 1HG GLU 35 1HG GLU 35 -11.500 4.128 1.720 239 2HG GLU 35 2HG GLU 35 -10.921 4.590 3.273 240 H GLY 36 H GLY 36 -10.361 -0.076 1.771 241 1HA GLY 36 1HA GLY 36 -13.063 -1.243 1.684 242 2HA GLY 36 2HA GLY 36 -12.579 -0.354 0.236 243 H ASN 37 H ASN 37 -10.120 -2.166 2.117 244 HA ASN 37 HA ASN 37 -10.203 -4.314 0.025 245 1HB ASN 37 1HB ASN 37 -8.356 -2.349 -0.263 246 2HB ASN 37 2HB ASN 37 -7.531 -3.231 0.928 247 1HD2 ASN 37 1HD2 ASN 37 -6.485 -2.946 -1.650 248 2HD2 ASN 37 2HD2 ASN 37 -6.457 -4.566 -2.312 249 HA PRO 38 HA PRO 38 -9.912 -5.650 4.516 250 1HB PRO 38 1HB PRO 38 -11.881 -7.594 4.520 251 2HB PRO 38 2HB PRO 38 -12.175 -5.861 4.855 252 1HG PRO 38 1HG PRO 38 -12.506 -7.328 2.220 253 2HG PRO 38 2HG PRO 38 -13.668 -6.222 3.022 254 1HD PRO 38 1HD PRO 38 -12.034 -5.339 1.049 255 2HD PRO 38 2HD PRO 38 -12.354 -4.316 2.484 256 H ASP 39 H ASP 39 -9.832 -7.223 1.446 257 HA ASP 39 HA ASP 39 -8.621 -9.738 2.189 258 1HB ASP 39 1HB ASP 39 -9.806 -8.407 -0.118 259 2HB ASP 39 2HB ASP 39 -8.223 -8.985 -0.572 260 H LEU 40 H LEU 40 -7.348 -6.494 1.804 261 HA LEU 40 HA LEU 40 -4.700 -7.301 0.800 262 1HB LEU 40 1HB LEU 40 -5.358 -5.131 0.113 263 2HB LEU 40 2HB LEU 40 -6.110 -4.775 1.673 264 HG LEU 40 HG LEU 40 -4.127 -4.448 2.735 265 1HD1 LEU 40 1HD1 LEU 40 -2.811 -5.896 0.804 266 2HD1 LEU 40 2HD1 LEU 40 -2.310 -4.255 0.434 267 3HD1 LEU 40 3HD1 LEU 40 -2.074 -4.934 2.090 268 1HD2 LEU 40 1HD2 LEU 40 -3.346 -2.355 1.573 269 2HD2 LEU 40 2HD2 LEU 40 -4.194 -2.869 0.116 270 3HD2 LEU 40 3HD2 LEU 40 -5.106 -2.496 1.570 271 H VAL 41 H VAL 41 -2.877 -7.259 2.200 272 HA VAL 41 HA VAL 41 -3.301 -7.090 5.071 273 HB VAL 41 HB VAL 41 -2.181 -9.282 5.368 274 1HG1 VAL 41 1HG1 VAL 41 -4.085 -10.687 5.067 275 2HG1 VAL 41 2HG1 VAL 41 -4.680 -9.066 5.487 276 3HG1 VAL 41 3HG1 VAL 41 -4.753 -9.649 3.803 277 1HG2 VAL 41 1HG2 VAL 41 -2.768 -9.745 2.421 278 2HG2 VAL 41 2HG2 VAL 41 -1.146 -9.525 3.139 279 3HG2 VAL 41 3HG2 VAL 41 -2.118 -10.932 3.565 280 H GLN 42 H GLN 42 -1.311 -6.754 6.162 281 HA GLN 42 HA GLN 42 0.964 -5.839 4.569 282 1HB GLN 42 1HB GLN 42 0.149 -4.818 6.784 283 2HB GLN 42 2HB GLN 42 0.750 -6.261 7.582 284 1HG GLN 42 1HG GLN 42 2.533 -4.761 7.794 285 2HG GLN 42 2HG GLN 42 3.031 -5.716 6.398 286 1HE2 GLN 42 1HE2 GLN 42 3.815 -4.389 4.641 287 2HE2 GLN 42 2HE2 GLN 42 3.281 -2.736 4.463 288 H VAL 43 H VAL 43 1.255 -7.862 3.381 289 HA VAL 43 HA VAL 43 1.971 -10.314 4.485 290 HB VAL 43 HB VAL 43 3.639 -10.403 2.449 291 1HG1 VAL 43 1HG1 VAL 43 1.488 -11.626 2.789 292 2HG1 VAL 43 2HG1 VAL 43 0.668 -10.254 1.999 293 3HG1 VAL 43 3HG1 VAL 43 1.903 -11.239 1.126 294 1HG2 VAL 43 1HG2 VAL 43 2.814 -9.024 0.550 295 2HG2 VAL 43 2HG2 VAL 43 1.736 -8.146 1.642 296 3HG2 VAL 43 3HG2 VAL 43 3.497 -8.011 1.818 297 H HIS 44 H HIS 44 3.975 -7.469 3.637 298 HA HIS 44 HA HIS 44 5.567 -7.527 5.921 299 1HB HIS 44 1HB HIS 44 7.694 -8.083 5.042 300 2HB HIS 44 2HB HIS 44 6.663 -9.438 4.815 301 HD1 HIS 44 HD1 HIS 44 6.448 -6.856 1.940 302 HD2 HIS 44 HD2 HIS 44 8.838 -10.092 3.189 303 HE1 HIS 44 HE1 HIS 44 7.642 -7.684 -0.091 304 H GLU 45 H GLU 45 7.633 -5.932 5.043 305 HA GLU 45 HA GLU 45 6.396 -3.489 4.011 306 1HB GLU 45 1HB GLU 45 8.228 -3.950 5.919 307 2HB GLU 45 2HB GLU 45 9.363 -3.818 4.619 308 1HG GLU 45 1HG GLU 45 7.223 -1.676 5.000 309 2HG GLU 45 2HG GLU 45 8.483 -1.792 6.184 310 H GLY 46 H GLY 46 9.163 -3.053 2.516 311 1HA GLY 46 1HA GLY 46 10.313 -3.545 0.681 312 2HA GLY 46 2HA GLY 46 9.945 -5.214 1.039 313 HA PRO 47 HA PRO 47 7.255 -3.554 -2.613 314 1HB PRO 47 1HB PRO 47 8.715 -2.616 -4.696 315 2HB PRO 47 2HB PRO 47 8.277 -1.620 -3.277 316 1HG PRO 47 1HG PRO 47 10.902 -3.041 -3.782 317 2HG PRO 47 2HG PRO 47 10.646 -1.338 -3.280 318 1HD PRO 47 1HD PRO 47 11.171 -3.388 -1.508 319 2HD PRO 47 2HD PRO 47 10.186 -1.970 -1.071 320 H CYS 48 H CYS 48 6.515 -5.089 -3.989 321 HA CYS 48 HA CYS 48 8.290 -7.334 -4.779 322 1HB CYS 48 1HB CYS 48 5.302 -6.889 -5.075 323 2HB CYS 48 2HB CYS 48 6.171 -8.242 -5.785 324 H ASP 49 H ASP 49 5.851 -5.308 -6.551 325 HA ASP 49 HA ASP 49 7.036 -5.657 -9.044 326 1HB ASP 49 1HB ASP 49 4.716 -4.947 -8.747 327 2HB ASP 49 2HB ASP 49 5.254 -3.402 -8.077 328 H GLU 50 H GLU 50 8.617 -4.629 -10.161 329 HA GLU 50 HA GLU 50 9.732 -2.101 -9.448 330 1HB GLU 50 1HB GLU 50 11.993 -2.822 -9.061 331 2HB GLU 50 2HB GLU 50 10.978 -3.624 -7.868 332 1HG GLU 50 1HG GLU 50 11.049 -5.720 -9.199 333 2HG GLU 50 2HG GLU 50 12.017 -4.924 -10.437 334 H HIS 51 H HIS 51 11.282 -1.497 -11.049 335 HA HIS 51 HA HIS 51 11.784 -3.039 -13.436 336 1HB HIS 51 1HB HIS 51 9.300 -2.125 -13.652 337 2HB HIS 51 2HB HIS 51 10.075 -0.585 -13.988 338 HD1 HIS 51 HD1 HIS 51 8.981 -3.696 -15.621 339 HD2 HIS 51 HD2 HIS 51 11.923 -0.750 -16.240 340 HE1 HIS 51 HE1 HIS 51 9.702 -3.872 -18.083 341 H ASP 52 H ASP 52 11.632 -0.031 -11.690 342 HA ASP 52 HA ASP 52 13.621 1.584 -12.749 343 1HB ASP 52 1HB ASP 52 13.519 2.445 -10.394 344 2HB ASP 52 2HB ASP 52 11.945 2.318 -11.177 345 H HIS 53 H HIS 53 15.792 1.798 -12.135 346 HA HIS 53 HA HIS 53 17.135 0.049 -10.272 347 1HB HIS 53 1HB HIS 53 17.033 -0.689 -13.110 348 2HB HIS 53 2HB HIS 53 18.687 -0.379 -12.631 349 HD1 HIS 53 HD1 HIS 53 15.817 -2.189 -10.770 350 HD2 HIS 53 HD2 HIS 53 19.848 -2.581 -11.935 351 HE1 HIS 53 HE1 HIS 53 16.634 -4.452 -9.848 352 H ASP 54 H ASP 54 16.713 2.691 -10.075 353 HA ASP 54 HA ASP 54 18.996 4.243 -11.062 354 1HB ASP 54 1HB ASP 54 16.642 5.136 -10.511 355 2HB ASP 54 2HB ASP 54 17.073 4.941 -8.807 356 H PHE 55 H PHE 55 20.428 5.368 -9.235 357 HA PHE 55 HA PHE 55 21.046 3.582 -7.001 358 1HB PHE 55 2HB PHE 55 23.261 3.010 -7.708 359 2HB PHE 55 1HB PHE 55 22.128 2.436 -8.914 360 HD1 PHE 55 HD1 PHE 55 22.085 3.434 -11.184 361 HD2 PHE 55 HD2 PHE 55 24.808 4.865 -8.171 362 HE1 PHE 55 HE1 PHE 55 23.430 4.569 -12.939 363 HE2 PHE 55 HE2 PHE 55 26.162 5.991 -9.925 364 HZ PHE 55 HZ PHE 55 25.475 5.844 -12.314 Start of MODEL 17 1 1H PHE 1 1H PHE 1 -14.980 6.313 5.618 2 2H PHE 1 2H PHE 1 -15.891 5.163 4.869 3 3H PHE 1 3H PHE 1 -15.056 4.780 6.239 4 HA PHE 1 HA PHE 1 -12.939 5.060 5.084 5 1HB PHE 1 2HB PHE 1 -13.295 3.328 3.337 6 2HB PHE 1 1HB PHE 1 -13.524 2.915 5.028 7 HD1 PHE 1 HD1 PHE 1 -15.089 3.164 1.716 8 HD2 PHE 1 HD2 PHE 1 -15.844 2.379 5.896 9 HE1 PHE 1 HE1 PHE 1 -17.325 2.277 1.150 10 HE2 PHE 1 HE2 PHE 1 -18.086 1.502 5.320 11 HZ PHE 1 HZ PHE 1 -18.836 1.449 2.950 12 H GLN 2 H GLN 2 -12.789 7.220 4.532 13 HA GLN 2 HA GLN 2 -11.464 6.764 2.278 14 1HB GLN 2 1HB GLN 2 -13.992 7.950 1.598 15 2HB GLN 2 2HB GLN 2 -12.795 9.236 1.508 16 1HG GLN 2 1HG GLN 2 -12.791 6.570 0.045 17 2HG GLN 2 2HG GLN 2 -13.005 8.169 -0.666 18 1HE2 GLN 2 1HE2 GLN 2 -10.798 5.742 -0.548 19 2HE2 GLN 2 2HE2 GLN 2 -9.323 6.718 -0.672 20 H GLY 3 H GLY 3 -10.034 8.671 1.970 21 1HA GLY 3 1HA GLY 3 -8.704 10.409 2.652 22 2HA GLY 3 2HA GLY 3 -10.042 10.953 3.674 23 H ASN 4 H ASN 4 -10.345 9.386 5.640 24 HA ASN 4 HA ASN 4 -8.152 9.962 7.286 25 1HB ASN 4 1HB ASN 4 -10.784 9.452 7.823 26 2HB ASN 4 2HB ASN 4 -10.065 7.959 8.414 27 1HD2 ASN 4 1HD2 ASN 4 -7.518 8.903 9.317 28 2HD2 ASN 4 2HD2 ASN 4 -7.652 10.190 10.471 29 HA PRO 5 HA PRO 5 -6.973 5.174 7.373 30 1HB PRO 5 1HB PRO 5 -7.268 4.172 4.792 31 2HB PRO 5 2HB PRO 5 -8.252 3.742 6.215 32 1HG PRO 5 1HG PRO 5 -8.762 5.682 3.963 33 2HG PRO 5 2HG PRO 5 -9.896 4.521 4.725 34 1HD PRO 5 1HD PRO 5 -9.983 7.099 5.433 35 2HD PRO 5 2HD PRO 5 -10.080 5.859 6.701 36 H CYS 6 H CYS 6 -6.654 7.698 4.875 37 HA CYS 6 HA CYS 6 -3.789 7.027 4.518 38 1HB CYS 6 1HB CYS 6 -5.877 8.383 2.801 39 2HB CYS 6 2HB CYS 6 -4.177 8.715 2.562 40 H GLU 7 H GLU 7 -5.184 8.602 6.858 41 HA GLU 7 HA GLU 7 -4.124 11.278 6.684 42 1HB GLU 7 1HB GLU 7 -5.966 10.611 8.169 43 2HB GLU 7 2HB GLU 7 -4.861 9.598 9.116 44 1HG GLU 7 1HG GLU 7 -3.623 11.574 9.843 45 2HG GLU 7 2HG GLU 7 -4.494 12.587 8.689 46 H CYS 8 H CYS 8 -2.082 10.608 5.654 47 HA CYS 8 HA CYS 8 0.162 10.107 7.470 48 1HB CYS 8 1HB CYS 8 -1.244 8.065 5.901 49 2HB CYS 8 2HB CYS 8 0.395 8.243 5.309 50 HA PRO 9 HA PRO 9 2.159 12.340 4.166 51 1HB PRO 9 1HB PRO 9 4.747 11.510 4.196 52 2HB PRO 9 2HB PRO 9 4.006 12.329 5.606 53 1HG PRO 9 1HG PRO 9 4.406 9.352 5.178 54 2HG PRO 9 2HG PRO 9 4.774 10.322 6.639 55 1HD PRO 9 1HD PRO 9 2.457 8.861 6.241 56 2HD PRO 9 2HD PRO 9 2.527 10.289 7.303 57 H ARG 10 H ARG 10 2.938 12.220 1.981 58 HA ARG 10 HA ARG 10 2.486 9.694 0.528 59 1HB ARG 10 1HB ARG 10 3.413 12.460 -0.381 60 2HB ARG 10 2HB ARG 10 3.117 11.087 -1.455 61 1HG ARG 10 1HG ARG 10 0.737 11.050 -0.846 62 2HG ARG 10 2HG ARG 10 0.989 12.353 0.323 63 1HD ARG 10 1HD ARG 10 0.044 13.289 -1.698 64 2HD ARG 10 2HD ARG 10 1.701 13.875 -1.478 65 HE ARG 10 HE ARG 10 1.499 11.502 -3.146 66 1HH1 ARG 10 2HH2 ARG 10 1.283 15.020 -3.224 67 2HH1 ARG 10 1HH2 ARG 10 1.707 15.180 -4.894 68 1HH2 ARG 10 2HH1 ARG 10 2.058 11.675 -5.381 69 2HH2 ARG 10 1HH1 ARG 10 2.143 13.218 -6.145 70 H ALA 11 H ALA 11 4.428 9.322 2.455 71 HA ALA 11 HA ALA 11 7.053 9.755 1.604 72 1HB ALA 11 1HB ALA 11 7.617 8.144 3.401 73 2HB ALA 11 2HB ALA 11 6.473 9.373 3.959 74 3HB ALA 11 3HB ALA 11 5.899 7.728 3.569 75 H LEU 12 H LEU 12 8.458 8.481 0.405 76 HA LEU 12 HA LEU 12 7.428 6.311 -1.200 77 1HB LEU 12 1HB LEU 12 9.951 7.987 -0.896 78 2HB LEU 12 2HB LEU 12 9.998 6.558 -1.883 79 HG LEU 12 HG LEU 12 9.633 8.672 -3.078 80 1HD1 LEU 12 1HD1 LEU 12 7.469 6.560 -3.494 81 2HD1 LEU 12 2HD1 LEU 12 8.051 7.716 -4.707 82 3HD1 LEU 12 3HD1 LEU 12 9.142 6.467 -4.094 83 1HD2 LEU 12 1HD2 LEU 12 6.767 8.600 -2.093 84 2HD2 LEU 12 2HD2 LEU 12 8.000 9.795 -1.624 85 3HD2 LEU 12 3HD2 LEU 12 7.457 9.694 -3.301 86 H HIS 13 H HIS 13 7.213 5.446 1.392 87 HA HIS 13 HA HIS 13 9.635 3.848 2.095 88 1HB HIS 13 1HB HIS 13 7.065 4.296 3.649 89 2HB HIS 13 2HB HIS 13 8.468 3.391 4.204 90 HD1 HIS 13 HD1 HIS 13 7.630 5.743 5.986 91 HD2 HIS 13 HD2 HIS 13 10.353 6.031 2.781 92 HE1 HIS 13 HE1 HIS 13 9.074 7.809 6.419 93 H ARG 14 H ARG 14 8.467 3.120 -0.242 94 HA ARG 14 HA ARG 14 6.343 1.661 -0.522 95 1HB ARG 14 1HB ARG 14 8.982 0.944 -1.826 96 2HB ARG 14 2HB ARG 14 7.438 0.370 -2.395 97 1HG ARG 14 1HG ARG 14 6.905 2.279 -3.460 98 2HG ARG 14 2HG ARG 14 7.428 3.315 -2.142 99 1HD ARG 14 1HD ARG 14 9.330 1.944 -4.085 100 2HD ARG 14 2HD ARG 14 8.800 3.642 -4.183 101 HE ARG 14 HE ARG 14 9.706 3.106 -1.565 102 1HH1 ARG 14 2HH2 ARG 14 11.250 3.120 -4.736 103 2HH1 ARG 14 1HH2 ARG 14 12.715 3.880 -4.208 104 1HH2 ARG 14 2HH1 ARG 14 11.411 4.416 -0.931 105 2HH2 ARG 14 1HH1 ARG 14 12.889 4.521 -1.867 106 H VAL 15 H VAL 15 5.516 -0.370 -0.603 107 HA VAL 15 HA VAL 15 6.948 -2.611 0.669 108 HB VAL 15 HB VAL 15 5.179 -2.952 2.246 109 1HG1 VAL 15 1HG1 VAL 15 5.703 -1.237 3.811 110 2HG1 VAL 15 2HG1 VAL 15 7.139 -1.422 2.775 111 3HG1 VAL 15 3HG1 VAL 15 6.012 -0.084 2.500 112 1HG2 VAL 15 1HG2 VAL 15 3.951 -0.299 1.347 113 2HG2 VAL 15 2HG2 VAL 15 3.268 -1.903 1.015 114 3HG2 VAL 15 3HG2 VAL 15 3.402 -1.373 2.668 115 H CYS 16 H CYS 16 5.279 -4.618 0.702 116 HA CYS 16 HA CYS 16 3.745 -4.510 -1.858 117 1HB CYS 16 1HB CYS 16 5.705 -5.778 -2.049 118 2HB CYS 16 2HB CYS 16 5.433 -6.671 -0.584 119 H GLY 17 H GLY 17 1.696 -5.175 -1.907 120 1HA GLY 17 1HA GLY 17 0.505 -6.379 0.530 121 2HA GLY 17 2HA GLY 17 -0.395 -5.609 -0.747 122 H SER 18 H SER 18 -0.679 -8.182 0.254 123 HA SER 18 HA SER 18 0.299 -10.296 -0.780 124 1HB SER 18 1HB SER 18 -1.665 -11.460 -0.043 125 2HB SER 18 2HB SER 18 -1.466 -10.026 0.924 126 HG SER 18 HG SER 18 -3.667 -10.288 0.181 127 H ASP 19 H ASP 19 -1.468 -8.368 -2.972 128 HA ASP 19 HA ASP 19 -1.817 -10.551 -4.927 129 1HB ASP 19 1HB ASP 19 -3.509 -9.025 -5.094 130 2HB ASP 19 2HB ASP 19 -2.505 -7.652 -4.728 131 H GLY 20 H GLY 20 0.875 -8.673 -3.824 132 1HA GLY 20 1HA GLY 20 3.066 -8.983 -4.656 133 2HA GLY 20 2HA GLY 20 2.430 -9.285 -6.278 134 H ASN 21 H ASN 21 0.533 -6.851 -5.023 135 HA ASN 21 HA ASN 21 1.591 -4.897 -6.712 136 1HB ASN 21 1HB ASN 21 -0.312 -3.542 -5.643 137 2HB ASN 21 2HB ASN 21 -0.689 -4.885 -6.715 138 1HD2 ASN 21 1HD2 ASN 21 -2.785 -4.435 -5.600 139 2HD2 ASN 21 2HD2 ASN 21 -3.120 -5.567 -4.315 140 H THR 22 H THR 22 3.344 -3.638 -6.120 141 HA THR 22 HA THR 22 3.950 -3.125 -3.446 142 HB THR 22 HB THR 22 4.910 -1.685 -5.931 143 HG1 THR 22 HG1 THR 22 5.626 -3.697 -6.130 144 1HG2 THR 22 1HG2 THR 22 6.183 -1.872 -3.161 145 2HG2 THR 22 2HG2 THR 22 6.874 -1.073 -4.573 146 3HG2 THR 22 3HG2 THR 22 5.419 -0.409 -3.804 147 H TYR 23 H TYR 23 3.594 -1.184 -2.183 148 HA TYR 23 HA TYR 23 1.647 0.818 -3.205 149 1HB TYR 23 1HB TYR 23 1.931 -0.434 -0.433 150 2HB TYR 23 2HB TYR 23 1.009 1.011 -0.767 151 HD1 TYR 23 HD1 TYR 23 -1.277 0.869 -1.555 152 HD2 TYR 23 HD2 TYR 23 1.258 -2.627 -1.574 153 HE1 TYR 23 HE1 TYR 23 -3.212 -0.539 -2.211 154 HE2 TYR 23 HE2 TYR 23 -0.646 -4.010 -2.257 155 HH TYR 23 HH TYR 23 -2.811 -3.795 -3.380 156 H SER 24 H SER 24 2.208 2.995 -2.541 157 HA SER 24 HA SER 24 4.870 3.594 -2.605 158 1HB SER 24 1HB SER 24 2.762 5.397 -1.384 159 2HB SER 24 2HB SER 24 4.175 5.865 -2.343 160 HG SER 24 HG SER 24 3.171 5.042 -4.164 161 H ASN 25 H ASN 25 2.971 2.916 0.294 162 HA ASN 25 HA ASN 25 5.231 2.648 1.952 163 1HB ASN 25 1HB ASN 25 4.452 4.347 3.709 164 2HB ASN 25 2HB ASN 25 5.204 5.034 2.297 165 1HD2 ASN 25 1HD2 ASN 25 4.109 6.721 1.351 166 2HD2 ASN 25 2HD2 ASN 25 2.478 7.187 1.874 167 HA PRO 26 HA PRO 26 2.167 -0.040 3.591 168 1HB PRO 26 1HB PRO 26 2.664 -0.349 6.262 169 2HB PRO 26 2HB PRO 26 3.748 -0.973 4.987 170 1HG PRO 26 1HG PRO 26 4.032 1.559 6.596 171 2HG PRO 26 2HG PRO 26 5.294 0.360 6.166 172 1HD PRO 26 1HD PRO 26 4.905 2.714 4.830 173 2HD PRO 26 2HD PRO 26 5.543 1.267 4.033 174 H CYS 27 H CYS 27 2.263 3.187 4.828 175 HA CYS 27 HA CYS 27 -0.245 3.069 6.220 176 1HB CYS 27 1HB CYS 27 1.705 4.912 6.159 177 2HB CYS 27 2HB CYS 27 0.677 5.614 4.925 178 H MET 28 H MET 28 0.702 3.794 2.823 179 HA MET 28 HA MET 28 -1.946 4.265 1.855 180 1HB MET 28 1HB MET 28 0.549 3.275 0.416 181 2HB MET 28 2HB MET 28 -0.958 3.635 -0.388 182 1HG MET 28 1HG MET 28 0.141 5.752 1.439 183 2HG MET 28 2HG MET 28 1.027 5.433 -0.043 184 1HE MET 28 1HE MET 28 -1.338 6.398 -2.886 185 2HE MET 28 2HE MET 28 0.249 5.767 -2.386 186 3HE MET 28 3HE MET 28 -1.205 4.757 -2.229 187 H LEU 29 H LEU 29 -0.079 1.219 2.113 188 HA LEU 29 HA LEU 29 -2.055 -0.534 0.978 189 1HB LEU 29 1HB LEU 29 0.079 -1.282 1.250 190 2HB LEU 29 2HB LEU 29 0.146 -0.917 3.007 191 HG LEU 29 HG LEU 29 -1.184 -3.111 1.658 192 1HD1 LEU 29 1HD1 LEU 29 0.621 -4.542 2.490 193 2HD1 LEU 29 2HD1 LEU 29 1.239 -3.255 1.466 194 3HD1 LEU 29 3HD1 LEU 29 1.389 -3.123 3.234 195 1HD2 LEU 29 1HD2 LEU 29 -1.192 -4.210 3.988 196 2HD2 LEU 29 2HD2 LEU 29 -0.766 -2.628 4.643 197 3HD2 LEU 29 3HD2 LEU 29 -2.327 -2.882 3.809 198 H THR 30 H THR 30 -1.281 0.006 4.425 199 HA THR 30 HA THR 30 -3.621 -1.331 5.255 200 HB THR 30 HB THR 30 -1.533 -0.483 6.601 201 HG1 THR 30 HG1 THR 30 -4.137 -0.858 7.667 202 1HG2 THR 30 1HG2 THR 30 -2.212 1.884 6.453 203 2HG2 THR 30 2HG2 THR 30 -3.630 1.514 7.458 204 3HG2 THR 30 3HG2 THR 30 -1.981 1.288 8.113 205 H CYS 31 H CYS 31 -3.220 2.195 4.500 206 HA CYS 31 HA CYS 31 -5.590 3.092 5.204 207 1HB CYS 31 1HB CYS 31 -4.050 4.644 4.163 208 2HB CYS 31 2HB CYS 31 -3.917 3.662 2.737 209 H ALA 32 H ALA 32 -4.862 1.865 1.933 210 HA ALA 32 HA ALA 32 -7.384 1.560 0.805 211 1HB ALA 32 1HB ALA 32 -6.372 -0.185 -0.538 212 2HB ALA 32 2HB ALA 32 -5.282 1.228 -0.352 213 3HB ALA 32 3HB ALA 32 -4.983 -0.262 0.571 214 H LYS 33 H LYS 33 -5.651 -0.696 2.830 215 HA LYS 33 HA LYS 33 -7.392 -2.923 2.769 216 1HB LYS 33 1HB LYS 33 -5.011 -2.796 3.660 217 2HB LYS 33 2HB LYS 33 -5.685 -2.109 5.131 218 1HG LYS 33 1HG LYS 33 -7.089 -4.076 5.468 219 2HG LYS 33 2HG LYS 33 -6.478 -4.789 3.961 220 1HD LYS 33 1HD LYS 33 -4.314 -5.057 4.743 221 2HD LYS 33 2HD LYS 33 -4.534 -3.978 6.051 222 1HE LYS 33 1HE LYS 33 -6.184 -6.490 5.745 223 2HE LYS 33 2HE LYS 33 -4.602 -6.534 6.521 224 1HZ LYS 33 1HZ LYS 33 -6.939 -4.956 7.421 225 2HZ LYS 33 2HZ LYS 33 -6.369 -6.311 8.152 226 3HZ LYS 33 3HZ LYS 33 -5.468 -4.924 8.158 227 H HIS 34 H HIS 34 -7.108 -0.507 5.336 228 HA HIS 34 HA HIS 34 -9.496 -1.188 6.755 229 1HB HIS 34 1HB HIS 34 -7.742 1.305 6.566 230 2HB HIS 34 2HB HIS 34 -9.062 1.130 7.681 231 HD1 HIS 34 HD1 HIS 34 -6.046 1.489 8.698 232 HD2 HIS 34 HD2 HIS 34 -8.015 -2.185 8.127 233 HE1 HIS 34 HE1 HIS 34 -4.781 -0.253 10.097 234 H GLU 35 H GLU 35 -8.808 0.843 4.011 235 HA GLU 35 HA GLU 35 -11.333 2.319 4.203 236 1HB GLU 35 1HB GLU 35 -9.198 3.030 2.988 237 2HB GLU 35 2HB GLU 35 -9.733 2.052 1.641 238 1HG GLU 35 1HG GLU 35 -11.438 4.275 2.809 239 2HG GLU 35 2HG GLU 35 -10.112 4.605 1.735 240 H GLY 36 H GLY 36 -10.315 -0.183 1.816 241 1HA GLY 36 1HA GLY 36 -12.985 -1.437 1.900 242 2HA GLY 36 2HA GLY 36 -12.573 -0.560 0.425 243 H ASN 37 H ASN 37 -9.945 -2.269 2.129 244 HA ASN 37 HA ASN 37 -10.148 -4.492 0.125 245 1HB ASN 37 1HB ASN 37 -8.286 -2.594 -0.345 246 2HB ASN 37 2HB ASN 37 -7.422 -3.409 0.860 247 1HD2 ASN 37 1HD2 ASN 37 -6.509 -3.303 -1.781 248 2HD2 ASN 37 2HD2 ASN 37 -6.489 -4.972 -2.318 249 HA PRO 38 HA PRO 38 -9.628 -5.689 4.634 250 1HB PRO 38 1HB PRO 38 -11.558 -7.671 4.798 251 2HB PRO 38 2HB PRO 38 -11.861 -5.931 5.089 252 1HG PRO 38 1HG PRO 38 -12.305 -7.499 2.528 253 2HG PRO 38 2HG PRO 38 -13.433 -6.367 3.343 254 1HD PRO 38 1HD PRO 38 -11.901 -5.564 1.252 255 2HD PRO 38 2HD PRO 38 -12.169 -4.479 2.652 256 H ASP 39 H ASP 39 -9.515 -7.344 1.635 257 HA ASP 39 HA ASP 39 -8.347 -9.862 2.470 258 1HB ASP 39 1HB ASP 39 -9.691 -8.744 0.248 259 2HB ASP 39 2HB ASP 39 -8.073 -8.974 -0.343 260 H LEU 40 H LEU 40 -7.136 -6.659 1.883 261 HA LEU 40 HA LEU 40 -4.493 -7.432 0.822 262 1HB LEU 40 1HB LEU 40 -5.271 -5.306 0.086 263 2HB LEU 40 2HB LEU 40 -5.934 -4.914 1.678 264 HG LEU 40 HG LEU 40 -3.928 -4.505 2.599 265 1HD1 LEU 40 1HD1 LEU 40 -1.907 -5.067 1.902 266 2HD1 LEU 40 2HD1 LEU 40 -2.686 -5.973 0.596 267 3HD1 LEU 40 3HD1 LEU 40 -2.161 -4.331 0.274 268 1HD2 LEU 40 1HD2 LEU 40 -4.113 -3.027 -0.072 269 2HD2 LEU 40 2HD2 LEU 40 -4.964 -2.598 1.404 270 3HD2 LEU 40 3HD2 LEU 40 -3.200 -2.445 1.312 271 H VAL 41 H VAL 41 -2.640 -7.396 2.109 272 HA VAL 41 HA VAL 41 -2.827 -6.952 4.965 273 HB VAL 41 HB VAL 41 -1.802 -9.164 5.397 274 1HG1 VAL 41 1HG1 VAL 41 -4.485 -9.564 4.053 275 2HG1 VAL 41 2HG1 VAL 41 -3.775 -10.491 5.378 276 3HG1 VAL 41 3HG1 VAL 41 -4.271 -8.803 5.657 277 1HG2 VAL 41 1HG2 VAL 41 -1.913 -10.986 3.804 278 2HG2 VAL 41 2HG2 VAL 41 -2.688 -9.944 2.604 279 3HG2 VAL 41 3HG2 VAL 41 -0.990 -9.661 3.101 280 H GLN 42 H GLN 42 -0.647 -6.912 5.895 281 HA GLN 42 HA GLN 42 1.429 -5.988 4.085 282 1HB GLN 42 1HB GLN 42 1.051 -5.112 6.443 283 2HB GLN 42 2HB GLN 42 1.591 -6.669 7.054 284 1HG GLN 42 1HG GLN 42 3.587 -5.461 7.090 285 2HG GLN 42 2HG GLN 42 3.733 -6.231 5.518 286 1HE2 GLN 42 1HE2 GLN 42 4.204 -4.772 3.749 287 2HE2 GLN 42 2HE2 GLN 42 4.007 -3.063 4.004 288 H VAL 43 H VAL 43 1.433 -8.009 2.739 289 HA VAL 43 HA VAL 43 2.332 -10.454 3.728 290 HB VAL 43 HB VAL 43 3.397 -10.722 1.375 291 1HG1 VAL 43 1HG1 VAL 43 1.295 -11.453 0.567 292 2HG1 VAL 43 2HG1 VAL 43 1.265 -11.710 2.301 293 3HG1 VAL 43 3HG1 VAL 43 0.430 -10.298 1.630 294 1HG2 VAL 43 1HG2 VAL 43 1.608 -8.296 0.943 295 2HG2 VAL 43 2HG2 VAL 43 3.365 -8.343 0.707 296 3HG2 VAL 43 3HG2 VAL 43 2.321 -9.316 -0.333 297 H HIS 44 H HIS 44 4.135 -7.520 2.681 298 HA HIS 44 HA HIS 44 6.275 -8.133 4.531 299 1HB HIS 44 1HB HIS 44 6.999 -9.389 2.532 300 2HB HIS 44 2HB HIS 44 6.791 -7.942 1.536 301 HD1 HIS 44 HD1 HIS 44 8.770 -8.351 4.898 302 HD2 HIS 44 HD2 HIS 44 9.208 -7.294 0.840 303 HE1 HIS 44 HE1 HIS 44 11.146 -7.466 4.620 304 H GLU 45 H GLU 45 7.203 -6.168 5.220 305 HA GLU 45 HA GLU 45 6.177 -3.670 4.077 306 1HB GLU 45 1HB GLU 45 6.905 -2.612 6.083 307 2HB GLU 45 2HB GLU 45 5.887 -4.007 6.440 308 1HG GLU 45 1HG GLU 45 7.997 -5.362 6.835 309 2HG GLU 45 2HG GLU 45 8.879 -3.848 6.619 310 H GLY 46 H GLY 46 7.772 -5.070 2.367 311 1HA GLY 46 1HA GLY 46 9.543 -2.911 1.673 312 2HA GLY 46 2HA GLY 46 10.312 -4.522 1.732 313 HA PRO 47 HA PRO 47 7.345 -3.681 -1.910 314 1HB PRO 47 1HB PRO 47 8.858 -2.848 -3.989 315 2HB PRO 47 2HB PRO 47 8.412 -1.764 -2.631 316 1HG PRO 47 1HG PRO 47 11.007 -3.299 -2.949 317 2HG PRO 47 2HG PRO 47 10.792 -1.544 -2.628 318 1HD PRO 47 1HD PRO 47 11.195 -3.329 -0.608 319 2HD PRO 47 2HD PRO 47 10.097 -1.939 -0.408 320 H CYS 48 H CYS 48 6.776 -5.036 -3.591 321 HA CYS 48 HA CYS 48 8.271 -7.599 -3.861 322 1HB CYS 48 1HB CYS 48 5.519 -6.611 -4.652 323 2HB CYS 48 2HB CYS 48 6.182 -8.022 -5.423 324 H ASP 49 H ASP 49 6.478 -5.469 -6.118 325 HA ASP 49 HA ASP 49 8.536 -4.996 -7.916 326 1HB ASP 49 1HB ASP 49 8.175 -7.471 -8.305 327 2HB ASP 49 2HB ASP 49 6.476 -7.136 -8.629 328 H GLU 50 H GLU 50 7.490 -3.979 -9.917 329 HA GLU 50 HA GLU 50 4.825 -3.690 -10.350 330 1HB GLU 50 1HB GLU 50 4.775 -2.102 -8.383 331 2HB GLU 50 2HB GLU 50 5.961 -1.083 -9.193 332 1HG GLU 50 1HG GLU 50 3.604 -0.270 -9.385 333 2HG GLU 50 2HG GLU 50 4.382 -0.548 -10.938 334 H HIS 51 H HIS 51 4.526 -2.445 -12.417 335 HA HIS 51 HA HIS 51 7.089 -1.650 -13.694 336 1HB HIS 51 1HB HIS 51 6.397 -4.207 -13.980 337 2HB HIS 51 2HB HIS 51 5.409 -3.554 -15.288 338 HD1 HIS 51 HD1 HIS 51 9.056 -3.721 -14.084 339 HD2 HIS 51 HD2 HIS 51 6.781 -2.672 -17.468 340 HE1 HIS 51 HE1 HIS 51 10.724 -3.304 -16.005 341 H ASP 52 H ASP 52 4.848 -0.008 -12.868 342 HA ASP 52 HA ASP 52 4.786 1.742 -15.013 343 1HB ASP 52 1HB ASP 52 2.829 -0.093 -15.548 344 2HB ASP 52 2HB ASP 52 1.951 0.889 -14.391 345 H HIS 53 H HIS 53 2.806 3.413 -14.191 346 HA HIS 53 HA HIS 53 2.343 3.171 -11.334 347 1HB HIS 53 1HB HIS 53 4.440 4.547 -11.429 348 2HB HIS 53 2HB HIS 53 3.539 5.803 -12.273 349 HD1 HIS 53 HD1 HIS 53 0.827 5.462 -10.259 350 HD2 HIS 53 HD2 HIS 53 4.911 5.939 -9.236 351 HE1 HIS 53 HE1 HIS 53 0.895 6.384 -7.910 352 H ASP 54 H ASP 54 0.361 2.547 -12.501 353 HA ASP 54 HA ASP 54 -1.433 4.374 -13.624 354 1HB ASP 54 1HB ASP 54 -1.856 2.097 -11.643 355 2HB ASP 54 2HB ASP 54 -3.151 2.894 -12.547 356 H PHE 55 H PHE 55 -3.436 5.353 -12.400 357 HA PHE 55 HA PHE 55 -3.118 6.246 -9.724 358 1HB PHE 55 2HB PHE 55 -3.048 8.669 -10.396 359 2HB PHE 55 1HB PHE 55 -1.538 7.814 -10.646 360 HD1 PHE 55 HD1 PHE 55 -0.553 7.619 -12.835 361 HD2 PHE 55 HD2 PHE 55 -4.555 9.154 -12.408 362 HE1 PHE 55 HE1 PHE 55 -0.528 8.324 -15.206 363 HE2 PHE 55 HE2 PHE 55 -4.528 9.872 -14.786 364 HZ PHE 55 HZ PHE 55 -2.513 9.462 -16.192 Start of MODEL 18 1 1H PHE 1 1H PHE 1 -15.888 5.724 4.553 2 2H PHE 1 2H PHE 1 -15.698 4.950 5.996 3 3H PHE 1 3H PHE 1 -15.209 6.528 5.820 4 HA PHE 1 HA PHE 1 -13.239 5.094 5.708 5 1HB PHE 1 2HB PHE 1 -13.829 3.752 3.246 6 2HB PHE 1 1HB PHE 1 -13.251 3.206 4.790 7 HD1 PHE 1 HD1 PHE 1 -14.764 2.347 6.575 8 HD2 PHE 1 HD2 PHE 1 -16.190 3.410 2.639 9 HE1 PHE 1 HE1 PHE 1 -16.906 1.186 7.031 10 HE2 PHE 1 HE2 PHE 1 -18.326 2.233 3.103 11 HZ PHE 1 HZ PHE 1 -18.690 1.130 5.302 12 H GLN 2 H GLN 2 -12.111 6.895 5.202 13 HA GLN 2 HA GLN 2 -10.938 6.787 2.884 14 1HB GLN 2 1HB GLN 2 -12.841 7.914 1.710 15 2HB GLN 2 2HB GLN 2 -12.545 9.371 2.657 16 1HG GLN 2 1HG GLN 2 -10.271 9.494 1.701 17 2HG GLN 2 2HG GLN 2 -10.487 7.911 0.933 18 1HE2 GLN 2 1HE2 GLN 2 -12.158 7.690 -0.743 19 2HE2 GLN 2 2HE2 GLN 2 -12.568 9.116 -1.710 20 H GLY 3 H GLY 3 -11.755 9.872 4.352 21 1HA GLY 3 1HA GLY 3 -9.031 10.520 5.115 22 2HA GLY 3 2HA GLY 3 -10.483 11.502 5.367 23 H ASN 4 H ASN 4 -9.177 8.405 6.418 24 HA ASN 4 HA ASN 4 -8.801 9.161 9.133 25 1HB ASN 4 1HB ASN 4 -11.401 7.911 8.595 26 2HB ASN 4 2HB ASN 4 -10.401 6.835 9.570 27 1HD2 ASN 4 1HD2 ASN 4 -10.758 10.449 9.493 28 2HD2 ASN 4 2HD2 ASN 4 -11.056 10.551 11.233 29 HA PRO 5 HA PRO 5 -6.880 4.900 7.937 30 1HB PRO 5 1HB PRO 5 -7.467 4.117 5.310 31 2HB PRO 5 2HB PRO 5 -8.094 3.354 6.801 32 1HG PRO 5 1HG PRO 5 -9.293 5.298 4.891 33 2HG PRO 5 2HG PRO 5 -10.081 3.952 5.762 34 1HD PRO 5 1HD PRO 5 -10.348 6.558 6.607 35 2HD PRO 5 2HD PRO 5 -10.244 5.213 7.769 36 H CYS 6 H CYS 6 -7.634 7.090 5.090 37 HA CYS 6 HA CYS 6 -4.718 7.256 4.571 38 1HB CYS 6 1HB CYS 6 -7.177 7.921 2.990 39 2HB CYS 6 2HB CYS 6 -5.674 8.777 2.664 40 H GLU 7 H GLU 7 -4.180 8.311 6.473 41 HA GLU 7 HA GLU 7 -4.503 11.254 6.280 42 1HB GLU 7 1HB GLU 7 -6.083 10.004 7.940 43 2HB GLU 7 2HB GLU 7 -4.656 9.821 8.957 44 1HG GLU 7 1HG GLU 7 -4.393 12.278 9.032 45 2HG GLU 7 2HG GLU 7 -5.685 12.481 7.845 46 H CYS 8 H CYS 8 -2.402 10.123 5.127 47 HA CYS 8 HA CYS 8 -0.131 10.053 7.037 48 1HB CYS 8 1HB CYS 8 -1.416 7.862 5.588 49 2HB CYS 8 2HB CYS 8 0.253 8.029 5.078 50 HA PRO 9 HA PRO 9 2.027 12.229 3.925 51 1HB PRO 9 1HB PRO 9 4.641 11.617 4.294 52 2HB PRO 9 2HB PRO 9 3.662 12.311 5.623 53 1HG PRO 9 1HG PRO 9 4.297 9.379 5.120 54 2HG PRO 9 2HG PRO 9 4.497 10.306 6.642 55 1HD PRO 9 1HD PRO 9 2.284 8.779 6.074 56 2HD PRO 9 2HD PRO 9 2.210 10.253 7.077 57 H ARG 10 H ARG 10 3.483 12.169 2.025 58 HA ARG 10 HA ARG 10 3.213 9.716 0.399 59 1HB ARG 10 1HB ARG 10 4.327 12.462 -0.319 60 2HB ARG 10 2HB ARG 10 4.081 11.107 -1.430 61 1HG ARG 10 1HG ARG 10 1.614 11.154 -0.823 62 2HG ARG 10 2HG ARG 10 1.912 12.678 0.026 63 1HD ARG 10 1HD ARG 10 2.441 12.122 -2.923 64 2HD ARG 10 2HD ARG 10 1.060 13.024 -2.272 65 HE ARG 10 HE ARG 10 3.258 14.334 -1.260 66 1HH1 ARG 10 2HH2 ARG 10 2.120 13.575 -4.510 67 2HH1 ARG 10 1HH2 ARG 10 2.878 14.927 -5.280 68 1HH2 ARG 10 2HH1 ARG 10 4.289 16.159 -2.250 69 2HH2 ARG 10 1HH1 ARG 10 4.132 16.432 -3.945 70 H ALA 11 H ALA 11 4.800 9.241 2.609 71 HA ALA 11 HA ALA 11 7.546 9.442 2.124 72 1HB ALA 11 1HB ALA 11 5.883 7.504 3.798 73 2HB ALA 11 2HB ALA 11 7.651 7.658 3.898 74 3HB ALA 11 3HB ALA 11 6.619 9.022 4.358 75 H LEU 12 H LEU 12 8.875 8.129 0.813 76 HA LEU 12 HA LEU 12 7.694 6.343 -1.086 77 1HB LEU 12 1HB LEU 12 10.297 7.763 -0.514 78 2HB LEU 12 2HB LEU 12 10.364 6.439 -1.626 79 HG LEU 12 HG LEU 12 10.127 8.680 -2.607 80 1HD1 LEU 12 1HD1 LEU 12 7.976 6.658 -3.394 81 2HD1 LEU 12 2HD1 LEU 12 8.664 7.914 -4.442 82 3HD1 LEU 12 3HD1 LEU 12 9.685 6.588 -3.874 83 1HD2 LEU 12 1HD2 LEU 12 7.962 9.728 -2.900 84 2HD2 LEU 12 2HD2 LEU 12 7.200 8.543 -1.828 85 3HD2 LEU 12 3HD2 LEU 12 8.409 9.683 -1.192 86 H HIS 13 H HIS 13 7.320 4.991 1.252 87 HA HIS 13 HA HIS 13 9.397 2.850 1.460 88 1HB HIS 13 1HB HIS 13 6.766 3.334 2.901 89 2HB HIS 13 2HB HIS 13 7.622 1.797 2.964 90 HD1 HIS 13 HD1 HIS 13 8.449 1.690 5.466 91 HD2 HIS 13 HD2 HIS 13 9.148 5.378 3.447 92 HE1 HIS 13 HE1 HIS 13 9.801 3.149 7.006 93 H ARG 14 H ARG 14 9.151 2.312 -1.025 94 HA ARG 14 HA ARG 14 6.674 1.366 -1.960 95 1HB ARG 14 1HB ARG 14 9.481 0.459 -2.698 96 2HB ARG 14 2HB ARG 14 8.019 0.206 -3.643 97 1HG ARG 14 1HG ARG 14 8.149 2.209 -4.575 98 2HG ARG 14 2HG ARG 14 8.174 3.055 -3.060 99 1HD ARG 14 1HD ARG 14 10.566 1.767 -4.405 100 2HD ARG 14 2HD ARG 14 10.171 3.495 -4.455 101 HE ARG 14 HE ARG 14 10.255 3.347 -1.879 102 1HH1 ARG 14 2HH2 ARG 14 12.385 1.103 -3.813 103 2HH1 ARG 14 1HH2 ARG 14 13.705 1.308 -2.742 104 1HH2 ARG 14 2HH1 ARG 14 11.930 3.497 -0.507 105 2HH2 ARG 14 1HH1 ARG 14 13.410 2.593 -0.730 106 H VAL 15 H VAL 15 5.517 -0.302 -1.221 107 HA VAL 15 HA VAL 15 6.893 -2.619 0.054 108 HB VAL 15 HB VAL 15 5.114 -2.623 1.722 109 1HG1 VAL 15 1HG1 VAL 15 5.928 -0.886 3.155 110 2HG1 VAL 15 2HG1 VAL 15 7.284 -1.631 2.256 111 3HG1 VAL 15 3HG1 VAL 15 6.672 -0.049 1.801 112 1HG2 VAL 15 1HG2 VAL 15 3.768 -0.642 2.184 113 2HG2 VAL 15 2HG2 VAL 15 4.387 0.184 0.740 114 3HG2 VAL 15 3HG2 VAL 15 3.370 -1.272 0.603 115 H CYS 16 H CYS 16 5.540 -4.612 -0.013 116 HA CYS 16 HA CYS 16 3.585 -4.419 -2.257 117 1HB CYS 16 1HB CYS 16 5.507 -5.590 -2.749 118 2HB CYS 16 2HB CYS 16 5.429 -6.604 -1.314 119 H GLY 17 H GLY 17 1.565 -5.043 -2.074 120 1HA GLY 17 1HA GLY 17 0.652 -6.253 0.489 121 2HA GLY 17 2HA GLY 17 -0.387 -5.500 -0.718 122 H SER 18 H SER 18 -0.621 -8.068 0.290 123 HA SER 18 HA SER 18 0.109 -10.292 -0.591 124 1HB SER 18 1HB SER 18 -1.858 -11.096 0.148 125 2HB SER 18 2HB SER 18 -2.127 -9.423 0.575 126 HG SER 18 HG SER 18 -3.325 -9.183 -1.557 127 H ASP 19 H ASP 19 -1.800 -8.450 -2.687 128 HA ASP 19 HA ASP 19 -2.276 -10.021 -4.866 129 1HB ASP 19 1HB ASP 19 -2.039 -7.001 -4.479 130 2HB ASP 19 2HB ASP 19 -2.990 -7.764 -5.740 131 H GLY 20 H GLY 20 0.841 -9.040 -3.983 132 1HA GLY 20 1HA GLY 20 2.824 -8.922 -5.143 133 2HA GLY 20 2HA GLY 20 1.973 -9.083 -6.685 134 H ASN 21 H ASN 21 0.244 -6.824 -5.033 135 HA ASN 21 HA ASN 21 1.014 -4.815 -6.812 136 1HB ASN 21 1HB ASN 21 -1.333 -5.547 -5.975 137 2HB ASN 21 2HB ASN 21 -1.020 -4.514 -4.575 138 1HD2 ASN 21 1HD2 ASN 21 -1.181 -4.618 -8.162 139 2HD2 ASN 21 2HD2 ASN 21 -1.764 -2.970 -8.297 140 H THR 22 H THR 22 2.981 -3.662 -6.326 141 HA THR 22 HA THR 22 3.620 -2.974 -3.708 142 HB THR 22 HB THR 22 4.558 -1.710 -6.270 143 HG1 THR 22 HG1 THR 22 4.971 -3.734 -6.400 144 1HG2 THR 22 1HG2 THR 22 5.239 -0.293 -4.352 145 2HG2 THR 22 2HG2 THR 22 5.913 -1.725 -3.538 146 3HG2 THR 22 3HG2 THR 22 6.612 -1.148 -5.061 147 H TYR 23 H TYR 23 3.432 -1.015 -2.527 148 HA TYR 23 HA TYR 23 1.510 1.052 -3.463 149 1HB TYR 23 1HB TYR 23 1.853 -0.244 -0.714 150 2HB TYR 23 2HB TYR 23 1.042 1.279 -0.959 151 HD1 TYR 23 HD1 TYR 23 0.862 -2.367 -1.741 152 HD2 TYR 23 HD2 TYR 23 -1.247 1.394 -1.629 153 HE1 TYR 23 HE1 TYR 23 -1.281 -3.559 -2.112 154 HE2 TYR 23 HE2 TYR 23 -3.385 0.220 -1.980 155 HH TYR 23 HH TYR 23 -4.330 -1.837 -2.660 156 H SER 24 H SER 24 2.186 3.194 -2.810 157 HA SER 24 HA SER 24 4.890 3.685 -2.729 158 1HB SER 24 1HB SER 24 2.789 5.596 -1.691 159 2HB SER 24 2HB SER 24 4.253 5.963 -2.610 160 HG SER 24 HG SER 24 2.368 6.032 -3.914 161 H ASN 25 H ASN 25 2.831 2.941 0.026 162 HA ASN 25 HA ASN 25 4.936 2.769 1.810 163 1HB ASN 25 1HB ASN 25 4.173 4.390 3.556 164 2HB ASN 25 2HB ASN 25 5.045 5.035 2.208 165 1HD2 ASN 25 1HD2 ASN 25 4.230 6.838 1.400 166 2HD2 ASN 25 2HD2 ASN 25 2.672 7.532 1.914 167 HA PRO 26 HA PRO 26 2.111 -0.077 3.392 168 1HB PRO 26 1HB PRO 26 2.792 -0.344 6.037 169 2HB PRO 26 2HB PRO 26 3.777 -0.941 4.663 170 1HG PRO 26 1HG PRO 26 4.172 1.584 6.231 171 2HG PRO 26 2HG PRO 26 5.390 0.384 5.676 172 1HD PRO 26 1HD PRO 26 4.924 2.703 4.387 173 2HD PRO 26 2HD PRO 26 5.372 1.224 3.509 174 H CYS 27 H CYS 27 2.148 3.140 4.725 175 HA CYS 27 HA CYS 27 -0.287 2.939 6.227 176 1HB CYS 27 1HB CYS 27 1.570 4.812 6.181 177 2HB CYS 27 2HB CYS 27 0.577 5.491 4.898 178 H MET 28 H MET 28 0.451 3.891 2.804 179 HA MET 28 HA MET 28 -2.277 4.300 2.063 180 1HB MET 28 1HB MET 28 0.156 3.504 0.435 181 2HB MET 28 2HB MET 28 -1.455 3.661 -0.277 182 1HG MET 28 1HG MET 28 -1.638 5.973 0.501 183 2HG MET 28 2HG MET 28 -0.075 5.860 1.300 184 1HE MET 28 1HE MET 28 -1.025 4.476 -2.368 185 2HE MET 28 2HE MET 28 -2.001 5.938 -2.085 186 3HE MET 28 3HE MET 28 -0.697 5.953 -3.295 187 H LEU 29 H LEU 29 -0.369 1.259 2.068 188 HA LEU 29 HA LEU 29 -2.410 -0.481 1.092 189 1HB LEU 29 1HB LEU 29 -0.346 -1.357 1.197 190 2HB LEU 29 2HB LEU 29 0.036 -0.794 2.801 191 HG LEU 29 HG LEU 29 -1.910 -2.985 2.473 192 1HD1 LEU 29 1HD1 LEU 29 0.034 -4.580 2.494 193 2HD1 LEU 29 2HD1 LEU 29 0.034 -3.571 1.052 194 3HD1 LEU 29 3HD1 LEU 29 1.130 -3.193 2.393 195 1HD2 LEU 29 1HD2 LEU 29 -0.148 -2.094 4.716 196 2HD2 LEU 29 2HD2 LEU 29 -1.851 -2.613 4.727 197 3HD2 LEU 29 3HD2 LEU 29 -0.585 -3.802 4.571 198 H THR 30 H THR 30 -1.430 -0.004 4.454 199 HA THR 30 HA THR 30 -3.693 -1.345 5.466 200 HB THR 30 HB THR 30 -1.463 -0.448 6.590 201 HG1 THR 30 HG1 THR 30 -2.391 -1.097 8.549 202 1HG2 THR 30 1HG2 THR 30 -3.563 1.395 7.736 203 2HG2 THR 30 2HG2 THR 30 -1.847 1.248 8.220 204 3HG2 THR 30 3HG2 THR 30 -2.269 1.875 6.614 205 H CYS 31 H CYS 31 -3.388 2.114 4.617 206 HA CYS 31 HA CYS 31 -5.731 3.025 5.640 207 1HB CYS 31 1HB CYS 31 -4.501 4.743 4.583 208 2HB CYS 31 2HB CYS 31 -4.158 3.761 3.174 209 H ALA 32 H ALA 32 -5.210 1.919 2.304 210 HA ALA 32 HA ALA 32 -7.773 1.581 1.315 211 1HB ALA 32 1HB ALA 32 -5.381 -0.207 0.891 212 2HB ALA 32 2HB ALA 32 -6.816 -0.061 -0.151 213 3HB ALA 32 3HB ALA 32 -5.710 1.338 0.066 214 H LYS 33 H LYS 33 -5.895 -0.667 3.182 215 HA LYS 33 HA LYS 33 -7.595 -2.929 3.191 216 1HB LYS 33 1HB LYS 33 -5.183 -2.789 3.987 217 2HB LYS 33 2HB LYS 33 -5.816 -2.147 5.509 218 1HG LYS 33 1HG LYS 33 -7.198 -4.128 5.821 219 2HG LYS 33 2HG LYS 33 -6.644 -4.778 4.262 220 1HD LYS 33 1HD LYS 33 -4.482 -5.127 4.922 221 2HD LYS 33 2HD LYS 33 -4.597 -4.139 6.310 222 1HE LYS 33 1HE LYS 33 -6.342 -6.583 5.864 223 2HE LYS 33 2HE LYS 33 -4.765 -6.717 6.633 224 1HZ LYS 33 1HZ LYS 33 -7.055 -5.137 7.642 225 2HZ LYS 33 2HZ LYS 33 -6.573 -6.591 8.234 226 3HZ LYS 33 3HZ LYS 33 -5.598 -5.268 8.406 227 H HIS 34 H HIS 34 -7.308 -0.442 5.756 228 HA HIS 34 HA HIS 34 -9.755 -1.303 7.041 229 1HB HIS 34 1HB HIS 34 -7.562 0.505 7.614 230 2HB HIS 34 2HB HIS 34 -9.065 1.389 7.786 231 HD1 HIS 34 HD1 HIS 34 -11.004 -0.151 9.290 232 HD2 HIS 34 HD2 HIS 34 -6.871 -0.795 9.780 233 HE1 HIS 34 HE1 HIS 34 -10.700 -1.347 11.548 234 H GLU 35 H GLU 35 -9.104 0.799 4.306 235 HA GLU 35 HA GLU 35 -11.494 2.335 4.730 236 1HB GLU 35 1HB GLU 35 -9.295 2.929 3.451 237 2HB GLU 35 2HB GLU 35 -10.104 2.227 2.073 238 1HG GLU 35 1HG GLU 35 -11.506 4.371 3.625 239 2HG GLU 35 2HG GLU 35 -10.076 4.815 2.738 240 H GLY 36 H GLY 36 -10.589 -0.258 2.412 241 1HA GLY 36 1HA GLY 36 -13.274 -1.407 2.486 242 2HA GLY 36 2HA GLY 36 -12.907 -0.558 0.984 243 H ASN 37 H ASN 37 -10.262 -2.307 2.682 244 HA ASN 37 HA ASN 37 -10.514 -4.532 0.689 245 1HB ASN 37 1HB ASN 37 -8.724 -2.575 0.122 246 2HB ASN 37 2HB ASN 37 -7.779 -3.378 1.274 247 1HD2 ASN 37 1HD2 ASN 37 -7.007 -3.228 -1.402 248 2HD2 ASN 37 2HD2 ASN 37 -7.007 -4.888 -1.985 249 HA PRO 38 HA PRO 38 -9.748 -5.628 5.217 250 1HB PRO 38 1HB PRO 38 -11.591 -7.690 5.453 251 2HB PRO 38 2HB PRO 38 -11.935 -5.966 5.788 252 1HG PRO 38 1HG PRO 38 -12.475 -7.519 3.241 253 2HG PRO 38 2HG PRO 38 -13.578 -6.414 4.119 254 1HD PRO 38 1HD PRO 38 -12.178 -5.582 1.950 255 2HD PRO 38 2HD PRO 38 -12.400 -4.497 3.360 256 H ASP 39 H ASP 39 -10.045 -7.465 2.311 257 HA ASP 39 HA ASP 39 -8.692 -9.881 2.790 258 1HB ASP 39 1HB ASP 39 -9.466 -8.088 0.460 259 2HB ASP 39 2HB ASP 39 -8.524 -9.533 0.188 260 H LEU 40 H LEU 40 -7.417 -6.640 2.175 261 HA LEU 40 HA LEU 40 -4.862 -7.510 0.969 262 1HB LEU 40 1HB LEU 40 -5.533 -5.387 0.244 263 2HB LEU 40 2HB LEU 40 -6.230 -4.970 1.809 264 HG LEU 40 HG LEU 40 -4.192 -4.517 2.768 265 1HD1 LEU 40 1HD1 LEU 40 -2.924 -5.768 0.533 266 2HD1 LEU 40 2HD1 LEU 40 -2.382 -4.086 0.584 267 3HD1 LEU 40 3HD1 LEU 40 -2.203 -5.112 2.028 268 1HD2 LEU 40 1HD2 LEU 40 -4.633 -3.069 0.118 269 2HD2 LEU 40 2HD2 LEU 40 -5.379 -2.672 1.664 270 3HD2 LEU 40 3HD2 LEU 40 -3.650 -2.402 1.407 271 H VAL 41 H VAL 41 -2.863 -7.346 2.103 272 HA VAL 41 HA VAL 41 -2.844 -7.006 4.982 273 HB VAL 41 HB VAL 41 -1.699 -9.199 5.246 274 1HG1 VAL 41 1HG1 VAL 41 -3.630 -10.576 5.352 275 2HG1 VAL 41 2HG1 VAL 41 -4.150 -8.912 5.729 276 3HG1 VAL 41 3HG1 VAL 41 -4.478 -9.631 4.127 277 1HG2 VAL 41 1HG2 VAL 41 -2.834 -9.947 2.525 278 2HG2 VAL 41 2HG2 VAL 41 -1.122 -9.554 2.821 279 3HG2 VAL 41 3HG2 VAL 41 -1.857 -10.952 3.602 280 H GLN 42 H GLN 42 -0.680 -6.715 5.769 281 HA GLN 42 HA GLN 42 1.323 -5.901 3.805 282 1HB GLN 42 1HB GLN 42 0.965 -4.799 6.122 283 2HB GLN 42 2HB GLN 42 1.715 -6.226 6.811 284 1HG GLN 42 1HG GLN 42 3.511 -4.698 6.519 285 2HG GLN 42 2HG GLN 42 3.689 -5.797 5.152 286 1HE2 GLN 42 1HE2 GLN 42 4.164 -4.591 3.165 287 2HE2 GLN 42 2HE2 GLN 42 3.417 -3.031 2.906 288 H VAL 43 H VAL 43 1.377 -7.963 2.671 289 HA VAL 43 HA VAL 43 2.298 -10.334 3.796 290 HB VAL 43 HB VAL 43 3.373 -10.695 1.466 291 1HG1 VAL 43 1HG1 VAL 43 1.183 -11.619 2.368 292 2HG1 VAL 43 2HG1 VAL 43 0.383 -10.260 1.551 293 3HG1 VAL 43 3HG1 VAL 43 1.318 -11.461 0.624 294 1HG2 VAL 43 1HG2 VAL 43 1.659 -8.236 0.908 295 2HG2 VAL 43 2HG2 VAL 43 3.412 -8.365 0.693 296 3HG2 VAL 43 3HG2 VAL 43 2.329 -9.328 -0.321 297 H HIS 44 H HIS 44 4.071 -7.389 2.766 298 HA HIS 44 HA HIS 44 6.389 -8.064 4.411 299 1HB HIS 44 1HB HIS 44 6.768 -9.362 2.330 300 2HB HIS 44 2HB HIS 44 6.478 -7.917 1.361 301 HD1 HIS 44 HD1 HIS 44 8.630 -6.789 0.603 302 HD2 HIS 44 HD2 HIS 44 9.011 -8.982 4.183 303 HE1 HIS 44 HE1 HIS 44 11.128 -6.738 1.261 304 H GLU 45 H GLU 45 7.443 -6.061 5.009 305 HA GLU 45 HA GLU 45 6.421 -3.583 3.757 306 1HB GLU 45 1HB GLU 45 6.656 -3.733 6.291 307 2HB GLU 45 2HB GLU 45 8.415 -3.669 6.041 308 1HG GLU 45 1HG GLU 45 7.907 -1.605 4.513 309 2HG GLU 45 2HG GLU 45 6.276 -1.678 5.177 310 H GLY 46 H GLY 46 7.404 -4.623 1.753 311 1HA GLY 46 1HA GLY 46 9.466 -2.922 0.920 312 2HA GLY 46 2HA GLY 46 10.174 -4.533 1.164 313 HA PRO 47 HA PRO 47 7.243 -3.807 -2.488 314 1HB PRO 47 1HB PRO 47 8.679 -2.980 -4.611 315 2HB PRO 47 2HB PRO 47 8.345 -1.931 -3.199 316 1HG PRO 47 1HG PRO 47 10.875 -3.524 -3.739 317 2HG PRO 47 2HG PRO 47 10.728 -1.791 -3.291 318 1HD PRO 47 1HD PRO 47 11.179 -3.825 -1.480 319 2HD PRO 47 2HD PRO 47 10.328 -2.320 -1.060 320 H CYS 48 H CYS 48 6.629 -4.953 -4.313 321 HA CYS 48 HA CYS 48 8.010 -7.526 -4.884 322 1HB CYS 48 1HB CYS 48 5.220 -6.439 -5.414 323 2HB CYS 48 2HB CYS 48 5.807 -7.866 -6.239 324 H ASP 49 H ASP 49 6.624 -4.572 -6.404 325 HA ASP 49 HA ASP 49 7.814 -4.964 -8.898 326 1HB ASP 49 1HB ASP 49 6.519 -2.533 -7.677 327 2HB ASP 49 2HB ASP 49 6.892 -2.770 -9.387 328 H GLU 50 H GLU 50 10.031 -5.175 -8.310 329 HA GLU 50 HA GLU 50 11.534 -2.837 -8.784 330 1HB GLU 50 1HB GLU 50 11.155 -3.380 -5.979 331 2HB GLU 50 2HB GLU 50 12.822 -3.791 -6.356 332 1HG GLU 50 1HG GLU 50 13.227 -1.576 -7.295 333 2HG GLU 50 2HG GLU 50 11.521 -1.150 -7.162 334 H HIS 51 H HIS 51 14.118 -3.752 -8.395 335 HA HIS 51 HA HIS 51 14.170 -6.536 -9.420 336 1HB HIS 51 1HB HIS 51 13.844 -4.872 -11.335 337 2HB HIS 51 2HB HIS 51 15.460 -4.267 -10.977 338 HD1 HIS 51 HD1 HIS 51 13.655 -7.309 -12.413 339 HD2 HIS 51 HD2 HIS 51 17.544 -5.873 -11.683 340 HE1 HIS 51 HE1 HIS 51 15.263 -8.845 -13.698 341 H ASP 52 H ASP 52 16.121 -3.632 -8.350 342 HA ASP 52 HA ASP 52 18.092 -5.095 -7.036 343 1HB ASP 52 1HB ASP 52 19.913 -4.594 -8.582 344 2HB ASP 52 2HB ASP 52 18.713 -5.481 -9.499 345 H HIS 53 H HIS 53 19.901 -3.323 -6.565 346 HA HIS 53 HA HIS 53 19.145 -0.560 -7.079 347 1HB HIS 53 1HB HIS 53 19.581 -1.628 -4.254 348 2HB HIS 53 2HB HIS 53 20.038 0.011 -4.684 349 HD1 HIS 53 HD1 HIS 53 16.714 -1.105 -6.106 350 HD2 HIS 53 HD2 HIS 53 18.372 0.965 -2.842 351 HE1 HIS 53 HE1 HIS 53 14.787 0.167 -4.972 352 H ASP 54 H ASP 54 20.822 -1.929 -8.632 353 HA ASP 54 HA ASP 54 23.579 -1.727 -7.457 354 1HB ASP 54 1HB ASP 54 22.305 -4.143 -8.797 355 2HB ASP 54 2HB ASP 54 23.981 -4.003 -8.276 356 H PHE 55 H PHE 55 25.047 -0.984 -8.859 357 HA PHE 55 HA PHE 55 24.362 -0.640 -11.719 358 1HB PHE 55 2HB PHE 55 25.078 1.343 -10.006 359 2HB PHE 55 1HB PHE 55 26.678 0.806 -10.485 360 HD1 PHE 55 HD1 PHE 55 23.972 2.951 -11.279 361 HD2 PHE 55 HD2 PHE 55 26.980 0.506 -13.164 362 HE1 PHE 55 HE1 PHE 55 23.746 4.279 -13.359 363 HE2 PHE 55 HE2 PHE 55 26.748 1.832 -15.246 364 HZ PHE 55 HZ PHE 55 25.131 3.723 -15.350 Start of MODEL 19 1 1H PHE 1 1H PHE 1 -14.317 6.322 6.598 2 2H PHE 1 2H PHE 1 -15.402 5.671 5.538 3 3H PHE 1 3H PHE 1 -14.976 4.822 6.889 4 HA PHE 1 HA PHE 1 -12.640 4.725 5.971 5 1HB PHE 1 2HB PHE 1 -14.098 3.385 3.897 6 2HB PHE 1 1HB PHE 1 -13.114 2.770 5.224 7 HD1 PHE 1 HD1 PHE 1 -16.523 3.213 4.043 8 HD2 PHE 1 HD2 PHE 1 -14.104 2.356 7.519 9 HE1 PHE 1 HE1 PHE 1 -18.559 2.599 5.322 10 HE2 PHE 1 HE2 PHE 1 -16.152 1.771 8.788 11 HZ PHE 1 HZ PHE 1 -18.383 1.918 7.705 12 H GLN 2 H GLN 2 -11.638 6.434 5.169 13 HA GLN 2 HA GLN 2 -11.170 6.748 2.627 14 1HB GLN 2 1HB GLN 2 -13.543 8.370 3.222 15 2HB GLN 2 2HB GLN 2 -12.222 9.359 2.606 16 1HG GLN 2 1HG GLN 2 -12.206 8.387 0.529 17 2HG GLN 2 2HG GLN 2 -12.695 6.810 1.122 18 1HE2 GLN 2 1HE2 GLN 2 -14.890 6.449 1.771 19 2HE2 GLN 2 2HE2 GLN 2 -16.175 7.298 0.869 20 H GLY 3 H GLY 3 -11.592 9.673 4.565 21 1HA GLY 3 1HA GLY 3 -8.777 10.140 4.780 22 2HA GLY 3 2HA GLY 3 -10.053 11.039 5.592 23 H ASN 4 H ASN 4 -11.050 8.527 7.011 24 HA ASN 4 HA ASN 4 -9.418 8.848 9.337 25 1HB ASN 4 1HB ASN 4 -11.843 7.313 8.683 26 2HB ASN 4 2HB ASN 4 -10.754 6.399 9.722 27 1HD2 ASN 4 1HD2 ASN 4 -13.419 8.336 10.050 28 2HD2 ASN 4 2HD2 ASN 4 -12.951 9.068 11.572 29 HA PRO 5 HA PRO 5 -6.888 4.962 7.962 30 1HB PRO 5 1HB PRO 5 -7.289 4.301 5.271 31 2HB PRO 5 2HB PRO 5 -7.825 3.367 6.701 32 1HG PRO 5 1HG PRO 5 -9.331 5.173 4.886 33 2HG PRO 5 2HG PRO 5 -9.891 3.716 5.741 34 1HD PRO 5 1HD PRO 5 -10.508 6.246 6.610 35 2HD PRO 5 2HD PRO 5 -10.277 4.881 7.728 36 H CYS 6 H CYS 6 -7.688 6.911 4.948 37 HA CYS 6 HA CYS 6 -4.820 6.914 4.493 38 1HB CYS 6 1HB CYS 6 -7.078 7.837 2.724 39 2HB CYS 6 2HB CYS 6 -5.411 7.526 2.244 40 H GLU 7 H GLU 7 -4.476 8.361 6.347 41 HA GLU 7 HA GLU 7 -4.382 11.209 5.407 42 1HB GLU 7 1HB GLU 7 -5.865 10.441 7.426 43 2HB GLU 7 2HB GLU 7 -4.360 10.353 8.311 44 1HG GLU 7 1HG GLU 7 -5.497 12.462 8.725 45 2HG GLU 7 2HG GLU 7 -3.997 12.790 7.880 46 H CYS 8 H CYS 8 -2.371 8.769 5.414 47 HA CYS 8 HA CYS 8 -0.186 9.672 7.090 48 1HB CYS 8 1HB CYS 8 -0.902 7.314 5.595 49 2HB CYS 8 2HB CYS 8 0.734 7.774 5.155 50 HA PRO 9 HA PRO 9 1.969 12.320 4.432 51 1HB PRO 9 1HB PRO 9 4.628 11.945 4.955 52 2HB PRO 9 2HB PRO 9 3.480 12.534 6.186 53 1HG PRO 9 1HG PRO 9 4.563 9.739 5.801 54 2HG PRO 9 2HG PRO 9 4.313 10.636 7.323 55 1HD PRO 9 1HD PRO 9 2.571 8.760 6.244 56 2HD PRO 9 2HD PRO 9 2.080 10.007 7.407 57 H ARG 10 H ARG 10 3.586 12.630 2.711 58 HA ARG 10 HA ARG 10 3.574 10.560 0.645 59 1HB ARG 10 1HB ARG 10 4.850 13.326 0.852 60 2HB ARG 10 2HB ARG 10 4.868 12.355 -0.618 61 1HG ARG 10 1HG ARG 10 2.603 12.640 -1.057 62 2HG ARG 10 2HG ARG 10 2.194 13.052 0.619 63 1HD ARG 10 1HD ARG 10 3.422 15.156 0.457 64 2HD ARG 10 2HD ARG 10 3.904 14.787 -1.213 65 HE ARG 10 HE ARG 10 1.174 14.623 -1.282 66 1HH1 ARG 10 2HH2 ARG 10 3.428 17.141 -0.264 67 2HH1 ARG 10 1HH2 ARG 10 2.377 18.469 -0.610 68 1HH2 ARG 10 2HH1 ARG 10 -0.261 16.381 -1.780 69 2HH2 ARG 10 1HH1 ARG 10 0.231 18.011 -1.512 70 H ALA 11 H ALA 11 4.836 9.534 2.884 71 HA ALA 11 HA ALA 11 7.626 9.586 2.638 72 1HB ALA 11 1HB ALA 11 7.496 7.525 4.061 73 2HB ALA 11 2HB ALA 11 6.677 8.944 4.748 74 3HB ALA 11 3HB ALA 11 5.720 7.646 3.977 75 H LEU 12 H LEU 12 8.648 8.846 0.927 76 HA LEU 12 HA LEU 12 7.577 6.812 -0.915 77 1HB LEU 12 1HB LEU 12 10.112 8.467 -0.683 78 2HB LEU 12 2HB LEU 12 10.102 7.040 -1.660 79 HG LEU 12 HG LEU 12 9.568 9.522 -2.557 80 1HD1 LEU 12 1HD1 LEU 12 10.063 7.569 -3.952 81 2HD1 LEU 12 2HD1 LEU 12 8.410 6.954 -3.720 82 3HD1 LEU 12 3HD1 LEU 12 8.695 8.467 -4.616 83 1HD2 LEU 12 1HD2 LEU 12 7.400 9.762 -1.407 84 2HD2 LEU 12 2HD2 LEU 12 7.242 9.822 -3.166 85 3HD2 LEU 12 3HD2 LEU 12 6.774 8.353 -2.298 86 H HIS 13 H HIS 13 7.329 4.899 0.234 87 HA HIS 13 HA HIS 13 9.906 3.582 0.718 88 1HB HIS 13 1HB HIS 13 8.662 4.596 2.958 89 2HB HIS 13 2HB HIS 13 7.951 3.002 2.906 90 HD1 HIS 13 HD1 HIS 13 9.736 0.884 3.422 91 HD2 HIS 13 HD2 HIS 13 11.237 4.859 3.428 92 HE1 HIS 13 HE1 HIS 13 11.885 0.843 4.698 93 H ARG 14 H ARG 14 9.189 2.645 -1.376 94 HA ARG 14 HA ARG 14 6.532 1.772 -1.755 95 1HB ARG 14 1HB ARG 14 9.107 0.878 -3.129 96 2HB ARG 14 2HB ARG 14 7.487 0.490 -3.704 97 1HG ARG 14 1HG ARG 14 8.636 3.296 -3.446 98 2HG ARG 14 2HG ARG 14 8.430 2.376 -4.948 99 1HD ARG 14 1HD ARG 14 6.269 3.373 -3.128 100 2HD ARG 14 2HD ARG 14 6.749 4.089 -4.672 101 HE ARG 14 HE ARG 14 6.008 1.267 -4.805 102 1HH1 ARG 14 2HH2 ARG 14 4.829 4.560 -5.220 103 2HH1 ARG 14 1HH2 ARG 14 3.399 4.122 -6.087 104 1HH2 ARG 14 2HH1 ARG 14 4.189 0.647 -6.071 105 2HH2 ARG 14 1HH1 ARG 14 3.035 1.811 -6.586 106 H VAL 15 H VAL 15 5.400 -0.075 -1.262 107 HA VAL 15 HA VAL 15 6.928 -2.377 -0.192 108 HB VAL 15 HB VAL 15 5.583 -2.744 1.594 109 1HG1 VAL 15 1HG1 VAL 15 5.943 -0.897 3.031 110 2HG1 VAL 15 2HG1 VAL 15 7.220 -0.825 1.794 111 3HG1 VAL 15 3HG1 VAL 15 5.817 0.245 1.684 112 1HG2 VAL 15 1HG2 VAL 15 3.597 -1.487 2.271 113 2HG2 VAL 15 2HG2 VAL 15 3.689 -0.478 0.806 114 3HG2 VAL 15 3HG2 VAL 15 3.306 -2.214 0.718 115 H CYS 16 H CYS 16 5.574 -4.386 -0.067 116 HA CYS 16 HA CYS 16 3.574 -4.470 -2.278 117 1HB CYS 16 1HB CYS 16 5.531 -5.520 -2.823 118 2HB CYS 16 2HB CYS 16 5.724 -6.320 -1.272 119 H GLY 17 H GLY 17 1.577 -5.186 -1.939 120 1HA GLY 17 1HA GLY 17 0.822 -6.392 0.668 121 2HA GLY 17 2HA GLY 17 -0.290 -5.690 -0.501 122 H SER 18 H SER 18 -0.545 -8.265 0.497 123 HA SER 18 HA SER 18 0.584 -10.356 -0.306 124 1HB SER 18 1HB SER 18 -1.218 -11.657 0.255 125 2HB SER 18 2HB SER 18 -1.614 -10.101 0.987 126 HG SER 18 HG SER 18 -3.244 -9.835 -0.439 127 H ASP 19 H ASP 19 -1.579 -8.938 -2.630 128 HA ASP 19 HA ASP 19 -1.516 -11.020 -4.568 129 1HB ASP 19 1HB ASP 19 -2.855 -8.550 -4.194 130 2HB ASP 19 2HB ASP 19 -1.887 -8.298 -5.636 131 H GLY 20 H GLY 20 1.165 -9.313 -3.610 132 1HA GLY 20 1HA GLY 20 3.205 -8.843 -4.736 133 2HA GLY 20 2HA GLY 20 2.466 -9.182 -6.285 134 H ASN 21 H ASN 21 0.281 -7.336 -4.647 135 HA ASN 21 HA ASN 21 0.458 -5.220 -6.446 136 1HB ASN 21 1HB ASN 21 -1.572 -6.311 -5.237 137 2HB ASN 21 2HB ASN 21 -1.278 -5.148 -3.962 138 1HD2 ASN 21 1HD2 ASN 21 -3.170 -5.707 -6.626 139 2HD2 ASN 21 2HD2 ASN 21 -3.381 -4.049 -7.151 140 H THR 22 H THR 22 2.352 -3.956 -6.215 141 HA THR 22 HA THR 22 3.302 -3.129 -3.726 142 HB THR 22 HB THR 22 4.085 -2.168 -6.463 143 HG1 THR 22 HG1 THR 22 4.287 -4.454 -5.835 144 1HG2 THR 22 1HG2 THR 22 6.161 -1.387 -5.424 145 2HG2 THR 22 2HG2 THR 22 4.847 -0.623 -4.533 146 3HG2 THR 22 3HG2 THR 22 5.696 -2.023 -3.868 147 H TYR 23 H TYR 23 3.245 -1.095 -2.650 148 HA TYR 23 HA TYR 23 1.393 1.041 -3.559 149 1HB TYR 23 1HB TYR 23 1.782 -0.217 -0.799 150 2HB TYR 23 2HB TYR 23 1.006 1.323 -1.044 151 HD1 TYR 23 HD1 TYR 23 -1.318 1.490 -1.655 152 HD2 TYR 23 HD2 TYR 23 0.704 -2.318 -1.716 153 HE1 TYR 23 HE1 TYR 23 -3.497 0.337 -1.911 154 HE2 TYR 23 HE2 TYR 23 -1.443 -3.472 -2.004 155 HH TYR 23 HH TYR 23 -3.730 -3.210 -2.313 156 H SER 24 H SER 24 2.167 3.158 -3.075 157 HA SER 24 HA SER 24 4.499 4.132 -2.805 158 1HB SER 24 1HB SER 24 2.085 5.213 -1.348 159 2HB SER 24 2HB SER 24 3.425 6.134 -2.067 160 HG SER 24 HG SER 24 1.619 6.057 -3.460 161 H ASN 25 H ASN 25 2.729 2.991 0.142 162 HA ASN 25 HA ASN 25 5.069 2.637 1.648 163 1HB ASN 25 1HB ASN 25 4.493 4.251 3.523 164 2HB ASN 25 2HB ASN 25 5.184 4.935 2.092 165 1HD2 ASN 25 1HD2 ASN 25 4.370 6.861 1.732 166 2HD2 ASN 25 2HD2 ASN 25 2.773 7.427 2.212 167 HA PRO 26 HA PRO 26 2.292 -0.225 3.338 168 1HB PRO 26 1HB PRO 26 3.092 -0.692 5.925 169 2HB PRO 26 2HB PRO 26 4.040 -1.207 4.507 170 1HG PRO 26 1HG PRO 26 4.456 1.191 6.269 171 2HG PRO 26 2HG PRO 26 5.680 0.103 5.556 172 1HD PRO 26 1HD PRO 26 4.968 2.577 4.567 173 2HD PRO 26 2HD PRO 26 5.671 1.309 3.558 174 H CYS 27 H CYS 27 2.516 2.854 4.917 175 HA CYS 27 HA CYS 27 0.250 2.618 6.649 176 1HB CYS 27 1HB CYS 27 2.056 4.523 6.460 177 2HB CYS 27 2HB CYS 27 1.039 5.146 5.175 178 H MET 28 H MET 28 0.634 3.672 3.184 179 HA MET 28 HA MET 28 -2.153 4.061 2.746 180 1HB MET 28 1HB MET 28 0.296 3.624 1.030 181 2HB MET 28 2HB MET 28 -1.277 3.485 0.270 182 1HG MET 28 1HG MET 28 -0.925 5.871 2.025 183 2HG MET 28 2HG MET 28 0.094 5.828 0.585 184 1HE MET 28 1HE MET 28 -1.578 4.480 -1.707 185 2HE MET 28 2HE MET 28 -2.267 5.967 -2.395 186 3HE MET 28 3HE MET 28 -0.600 5.967 -1.773 187 H LEU 29 H LEU 29 -0.245 1.037 2.632 188 HA LEU 29 HA LEU 29 -2.289 -0.574 1.384 189 1HB LEU 29 1HB LEU 29 -0.237 -1.451 1.435 190 2HB LEU 29 2HB LEU 29 0.063 -1.152 3.164 191 HG LEU 29 HG LEU 29 -1.542 -3.227 1.964 192 1HD1 LEU 29 1HD1 LEU 29 1.215 -3.410 3.134 193 2HD1 LEU 29 2HD1 LEU 29 0.280 -4.781 2.516 194 3HD1 LEU 29 3HD1 LEU 29 0.806 -3.504 1.415 195 1HD2 LEU 29 1HD2 LEU 29 -2.440 -3.115 4.175 196 2HD2 LEU 29 2HD2 LEU 29 -1.224 -4.371 4.292 197 3HD2 LEU 29 3HD2 LEU 29 -0.831 -2.750 4.870 198 H THR 30 H THR 30 -1.345 -0.338 4.778 199 HA THR 30 HA THR 30 -3.760 -1.576 5.684 200 HB THR 30 HB THR 30 -1.658 -1.027 7.029 201 HG1 THR 30 HG1 THR 30 -2.862 -1.301 8.924 202 1HG2 THR 30 1HG2 THR 30 -3.310 1.396 7.736 203 2HG2 THR 30 2HG2 THR 30 -1.873 0.805 8.615 204 3HG2 THR 30 3HG2 THR 30 -1.728 1.324 6.926 205 H CYS 31 H CYS 31 -3.206 1.946 5.049 206 HA CYS 31 HA CYS 31 -5.566 2.819 5.929 207 1HB CYS 31 1HB CYS 31 -4.962 4.808 5.017 208 2HB CYS 31 2HB CYS 31 -3.523 4.040 4.608 209 H ALA 32 H ALA 32 -4.879 1.846 2.555 210 HA ALA 32 HA ALA 32 -7.358 1.640 1.393 211 1HB ALA 32 1HB ALA 32 -5.111 1.217 0.365 212 2HB ALA 32 2HB ALA 32 -5.126 -0.401 1.101 213 3HB ALA 32 3HB ALA 32 -6.382 0.029 -0.065 214 H LYS 33 H LYS 33 -5.724 -0.782 3.365 215 HA LYS 33 HA LYS 33 -7.560 -2.908 3.064 216 1HB LYS 33 1HB LYS 33 -5.259 -3.041 4.128 217 2HB LYS 33 2HB LYS 33 -5.988 -2.406 5.615 218 1HG LYS 33 1HG LYS 33 -7.574 -4.281 5.636 219 2HG LYS 33 2HG LYS 33 -6.924 -4.869 4.096 220 1HD LYS 33 1HD LYS 33 -4.888 -5.477 4.924 221 2HD LYS 33 2HD LYS 33 -5.045 -4.576 6.366 222 1HE LYS 33 1HE LYS 33 -6.922 -6.829 5.607 223 2HE LYS 33 2HE LYS 33 -5.447 -7.117 6.540 224 1HZ LYS 33 1HZ LYS 33 -6.410 -5.711 8.285 225 2HZ LYS 33 2HZ LYS 33 -7.763 -5.477 7.369 226 3HZ LYS 33 3HZ LYS 33 -7.416 -6.974 7.931 227 H HIS 34 H HIS 34 -7.381 -0.590 5.765 228 HA HIS 34 HA HIS 34 -9.989 -1.323 6.798 229 1HB HIS 34 1HB HIS 34 -7.713 0.278 7.628 230 2HB HIS 34 2HB HIS 34 -9.140 1.280 7.705 231 HD1 HIS 34 HD1 HIS 34 -9.701 1.262 10.239 232 HD2 HIS 34 HD2 HIS 34 -8.889 -2.535 8.612 233 HE1 HIS 34 HE1 HIS 34 -10.196 -0.453 12.076 234 H GLU 35 H GLU 35 -8.958 0.797 4.227 235 HA GLU 35 HA GLU 35 -11.301 2.485 4.442 236 1HB GLU 35 1HB GLU 35 -9.065 3.127 3.446 237 2HB GLU 35 2HB GLU 35 -9.568 2.269 2.004 238 1HG GLU 35 1HG GLU 35 -11.273 4.384 3.294 239 2HG GLU 35 2HG GLU 35 -9.895 4.873 2.330 240 H GLY 36 H GLY 36 -10.375 -0.229 2.341 241 1HA GLY 36 1HA GLY 36 -13.106 -1.169 2.107 242 2HA GLY 36 2HA GLY 36 -12.620 -0.266 0.672 243 H ASN 37 H ASN 37 -10.067 -2.134 2.330 244 HA ASN 37 HA ASN 37 -10.291 -4.168 0.140 245 1HB ASN 37 1HB ASN 37 -8.391 -2.298 -0.075 246 2HB ASN 37 2HB ASN 37 -7.592 -3.225 1.125 247 1HD2 ASN 37 1HD2 ASN 37 -6.569 -2.907 -1.531 248 2HD2 ASN 37 2HD2 ASN 37 -6.591 -4.540 -2.177 249 HA PRO 38 HA PRO 38 -10.158 -5.799 4.553 250 1HB PRO 38 1HB PRO 38 -12.130 -7.734 4.345 251 2HB PRO 38 2HB PRO 38 -12.450 -6.021 4.754 252 1HG PRO 38 1HG PRO 38 -12.589 -7.329 2.013 253 2HG PRO 38 2HG PRO 38 -13.836 -6.315 2.814 254 1HD PRO 38 1HD PRO 38 -12.137 -5.216 1.036 255 2HD PRO 38 2HD PRO 38 -12.502 -4.348 2.561 256 H ASP 39 H ASP 39 -10.025 -7.267 1.420 257 HA ASP 39 HA ASP 39 -8.954 -9.857 2.063 258 1HB ASP 39 1HB ASP 39 -10.081 -8.512 -0.114 259 2HB ASP 39 2HB ASP 39 -8.404 -8.616 -0.584 260 H LEU 40 H LEU 40 -7.560 -6.670 1.829 261 HA LEU 40 HA LEU 40 -4.903 -7.513 0.871 262 1HB LEU 40 1HB LEU 40 -5.462 -5.332 0.201 263 2HB LEU 40 2HB LEU 40 -6.262 -4.970 1.730 264 HG LEU 40 HG LEU 40 -4.275 -4.670 2.877 265 1HD1 LEU 40 1HD1 LEU 40 -2.223 -5.187 2.238 266 2HD1 LEU 40 2HD1 LEU 40 -2.974 -6.142 0.949 267 3HD1 LEU 40 3HD1 LEU 40 -2.448 -4.511 0.584 268 1HD2 LEU 40 1HD2 LEU 40 -4.495 -3.115 0.266 269 2HD2 LEU 40 2HD2 LEU 40 -5.227 -2.703 1.812 270 3HD2 LEU 40 3HD2 LEU 40 -3.474 -2.580 1.562 271 H VAL 41 H VAL 41 -3.104 -7.538 2.305 272 HA VAL 41 HA VAL 41 -3.523 -7.368 5.160 273 HB VAL 41 HB VAL 41 -2.448 -9.613 5.425 274 1HG1 VAL 41 1HG1 VAL 41 -4.428 -10.917 5.182 275 2HG1 VAL 41 2HG1 VAL 41 -4.950 -9.273 5.602 276 3HG1 VAL 41 3HG1 VAL 41 -5.085 -9.861 3.924 277 1HG2 VAL 41 1HG2 VAL 41 -1.558 -9.837 3.090 278 2HG2 VAL 41 2HG2 VAL 41 -2.492 -11.234 3.615 279 3HG2 VAL 41 3HG2 VAL 41 -3.235 -10.070 2.514 280 H GLN 42 H GLN 42 -1.542 -7.003 6.254 281 HA GLN 42 HA GLN 42 0.659 -5.982 4.627 282 1HB GLN 42 1HB GLN 42 -0.084 -4.920 6.802 283 2HB GLN 42 2HB GLN 42 0.493 -6.349 7.646 284 1HG GLN 42 1HG GLN 42 2.291 -4.841 7.808 285 2HG GLN 42 2HG GLN 42 2.797 -5.896 6.497 286 1HE2 GLN 42 1HE2 GLN 42 3.662 -4.671 4.608 287 2HE2 GLN 42 2HE2 GLN 42 3.114 -3.045 4.364 288 H VAL 43 H VAL 43 1.124 -7.931 3.461 289 HA VAL 43 HA VAL 43 2.034 -10.315 4.581 290 HB VAL 43 HB VAL 43 3.561 -10.237 2.379 291 1HG1 VAL 43 1HG1 VAL 43 0.536 -10.430 2.131 292 2HG1 VAL 43 2HG1 VAL 43 1.807 -11.171 1.095 293 3HG1 VAL 43 3HG1 VAL 43 1.601 -11.724 2.750 294 1HG2 VAL 43 1HG2 VAL 43 2.537 -8.902 0.599 295 2HG2 VAL 43 2HG2 VAL 43 1.312 -8.274 1.705 296 3HG2 VAL 43 3HG2 VAL 43 3.014 -7.820 1.911 297 H HIS 44 H HIS 44 3.838 -7.375 3.595 298 HA HIS 44 HA HIS 44 5.506 -7.321 5.818 299 1HB HIS 44 1HB HIS 44 7.590 -8.032 5.075 300 2HB HIS 44 2HB HIS 44 6.545 -9.373 4.799 301 HD1 HIS 44 HD1 HIS 44 5.611 -7.989 1.787 302 HD2 HIS 44 HD2 HIS 44 9.389 -8.970 3.372 303 HE1 HIS 44 HE1 HIS 44 7.184 -8.336 -0.198 304 H GLU 45 H GLU 45 7.670 -5.940 4.845 305 HA GLU 45 HA GLU 45 6.581 -3.497 3.616 306 1HB GLU 45 1HB GLU 45 8.323 -4.002 5.764 307 2HB GLU 45 2HB GLU 45 9.442 -3.684 4.466 308 1HG GLU 45 1HG GLU 45 7.230 -1.698 4.638 309 2HG GLU 45 2HG GLU 45 8.158 -1.830 6.117 310 H GLY 46 H GLY 46 8.660 -2.485 2.125 311 1HA GLY 46 1HA GLY 46 10.121 -2.742 0.417 312 2HA GLY 46 2HA GLY 46 10.205 -4.468 0.757 313 HA PRO 47 HA PRO 47 7.237 -3.389 -2.821 314 1HB PRO 47 1HB PRO 47 8.557 -2.567 -5.009 315 2HB PRO 47 2HB PRO 47 8.250 -1.502 -3.606 316 1HG PRO 47 1HG PRO 47 10.811 -3.001 -4.247 317 2HG PRO 47 2HG PRO 47 10.613 -1.278 -3.804 318 1HD PRO 47 1HD PRO 47 11.212 -3.261 -1.970 319 2HD PRO 47 2HD PRO 47 10.318 -1.778 -1.560 320 H CYS 48 H CYS 48 6.503 -4.795 -4.411 321 HA CYS 48 HA CYS 48 8.128 -7.247 -4.866 322 1HB CYS 48 1HB CYS 48 5.203 -6.602 -5.247 323 2HB CYS 48 2HB CYS 48 5.967 -7.969 -6.033 324 H ASP 49 H ASP 49 6.698 -4.423 -6.572 325 HA ASP 49 HA ASP 49 7.322 -5.412 -9.103 326 1HB ASP 49 1HB ASP 49 6.363 -3.556 -9.913 327 2HB ASP 49 2HB ASP 49 5.703 -3.497 -8.290 328 H GLU 50 H GLU 50 9.146 -4.958 -10.483 329 HA GLU 50 HA GLU 50 11.538 -4.873 -8.855 330 1HB GLU 50 1HB GLU 50 10.968 -6.617 -10.584 331 2HB GLU 50 2HB GLU 50 11.348 -5.429 -11.836 332 1HG GLU 50 1HG GLU 50 13.652 -5.227 -10.951 333 2HG GLU 50 2HG GLU 50 13.247 -6.260 -9.583 334 H HIS 51 H HIS 51 10.991 -2.588 -8.404 335 HA HIS 51 HA HIS 51 11.843 -0.631 -10.448 336 1HB HIS 51 1HB HIS 51 9.698 -0.382 -9.302 337 2HB HIS 51 2HB HIS 51 10.485 -0.298 -7.738 338 HD1 HIS 51 HD1 HIS 51 10.378 1.688 -11.059 339 HD2 HIS 51 HD2 HIS 51 11.073 2.142 -6.933 340 HE1 HIS 51 HE1 HIS 51 10.591 4.210 -10.618 341 H ASP 52 H ASP 52 12.333 -0.369 -6.899 342 HA ASP 52 HA ASP 52 15.079 -0.663 -6.720 343 1HB ASP 52 1HB ASP 52 14.150 2.067 -7.547 344 2HB ASP 52 2HB ASP 52 15.086 2.050 -6.065 345 H HIS 53 H HIS 53 15.651 0.271 -4.431 346 HA HIS 53 HA HIS 53 13.325 0.394 -2.633 347 1HB HIS 53 1HB HIS 53 13.634 -2.020 -3.078 348 2HB HIS 53 2HB HIS 53 15.314 -1.908 -2.553 349 HD1 HIS 53 HD1 HIS 53 15.337 -3.166 -0.299 350 HD2 HIS 53 HD2 HIS 53 12.074 -0.549 -0.755 351 HE1 HIS 53 HE1 HIS 53 14.006 -3.250 1.894 352 H ASP 54 H ASP 54 14.546 2.551 -2.808 353 HA ASP 54 HA ASP 54 16.205 2.813 -0.471 354 1HB ASP 54 1HB ASP 54 17.893 4.115 -1.531 355 2HB ASP 54 2HB ASP 54 17.801 2.568 -2.356 356 H PHE 55 H PHE 55 16.619 5.610 -0.781 357 HA PHE 55 HA PHE 55 13.866 6.526 -0.175 358 1HB PHE 55 2HB PHE 55 16.616 7.605 0.584 359 2HB PHE 55 1HB PHE 55 15.092 8.375 0.993 360 HD1 PHE 55 HD1 PHE 55 17.518 5.899 2.017 361 HD2 PHE 55 HD2 PHE 55 13.392 7.076 2.416 362 HE1 PHE 55 HE1 PHE 55 17.329 4.543 4.089 363 HE2 PHE 55 HE2 PHE 55 13.218 5.729 4.502 364 HZ PHE 55 HZ PHE 55 15.169 4.446 5.323 Start of MODEL 20 1 1H PHE 1 1H PHE 1 -15.363 6.032 3.811 2 2H PHE 1 2H PHE 1 -15.286 5.718 5.428 3 3H PHE 1 3H PHE 1 -14.481 7.035 4.789 4 HA PHE 1 HA PHE 1 -12.927 5.208 5.230 5 1HB PHE 1 2HB PHE 1 -13.756 3.616 2.988 6 2HB PHE 1 1HB PHE 1 -13.288 3.208 4.614 7 HD1 PHE 1 HD1 PHE 1 -16.045 3.554 2.310 8 HD2 PHE 1 HD2 PHE 1 -14.983 3.203 6.500 9 HE1 PHE 1 HE1 PHE 1 -18.407 3.068 2.884 10 HE2 PHE 1 HE2 PHE 1 -17.352 2.757 7.060 11 HZ PHE 1 HZ PHE 1 -19.077 2.661 5.257 12 H GLN 2 H GLN 2 -11.563 6.900 4.527 13 HA GLN 2 HA GLN 2 -10.543 6.828 1.962 14 1HB GLN 2 1HB GLN 2 -11.337 9.266 1.327 15 2HB GLN 2 2HB GLN 2 -12.208 7.807 0.823 16 1HG GLN 2 1HG GLN 2 -13.993 8.163 2.225 17 2HG GLN 2 2HG GLN 2 -13.083 9.125 3.393 18 1HE2 GLN 2 1HE2 GLN 2 -15.684 9.363 1.564 19 2HE2 GLN 2 2HE2 GLN 2 -15.544 11.063 1.135 20 H GLY 3 H GLY 3 -11.377 9.507 4.088 21 1HA GLY 3 1HA GLY 3 -8.554 10.405 4.397 22 2HA GLY 3 2HA GLY 3 -10.013 11.279 4.879 23 H ASN 4 H ASN 4 -10.849 8.675 6.216 24 HA ASN 4 HA ASN 4 -9.728 8.979 8.887 25 1HB ASN 4 1HB ASN 4 -11.197 6.460 8.489 26 2HB ASN 4 2HB ASN 4 -11.453 7.737 9.634 27 1HD2 ASN 4 1HD2 ASN 4 -13.044 6.109 7.265 28 2HD2 ASN 4 2HD2 ASN 4 -14.147 7.489 6.955 29 HA PRO 5 HA PRO 5 -7.561 4.814 7.858 30 1HB PRO 5 1HB PRO 5 -7.644 3.964 5.277 31 2HB PRO 5 2HB PRO 5 -8.750 3.403 6.539 32 1HG PRO 5 1HG PRO 5 -9.152 5.170 4.198 33 2HG PRO 5 2HG PRO 5 -10.380 4.255 5.157 34 1HD PRO 5 1HD PRO 5 -9.656 7.000 5.344 35 2HD PRO 5 2HD PRO 5 -10.845 6.149 6.307 36 H CYS 6 H CYS 6 -7.469 6.910 4.805 37 HA CYS 6 HA CYS 6 -4.519 6.744 4.825 38 1HB CYS 6 1HB CYS 6 -6.468 8.044 2.901 39 2HB CYS 6 2HB CYS 6 -4.755 8.376 2.876 40 H GLU 7 H GLU 7 -3.353 8.119 5.794 41 HA GLU 7 HA GLU 7 -3.791 10.969 5.986 42 1HB GLU 7 1HB GLU 7 -4.069 11.030 8.434 43 2HB GLU 7 2HB GLU 7 -5.415 10.301 7.618 44 1HG GLU 7 1HG GLU 7 -5.324 8.563 8.989 45 2HG GLU 7 2HG GLU 7 -3.810 8.070 8.227 46 H CYS 8 H CYS 8 -1.665 9.210 5.016 47 HA CYS 8 HA CYS 8 0.432 9.729 7.065 48 1HB CYS 8 1HB CYS 8 -0.232 7.338 5.666 49 2HB CYS 8 2HB CYS 8 1.331 7.874 5.093 50 HA PRO 9 HA PRO 9 2.392 12.404 4.244 51 1HB PRO 9 1HB PRO 9 5.109 11.821 4.554 52 2HB PRO 9 2HB PRO 9 4.116 12.755 5.700 53 1HG PRO 9 1HG PRO 9 5.141 9.996 6.004 54 2HG PRO 9 2HG PRO 9 4.596 11.172 7.252 55 1HD PRO 9 1HD PRO 9 3.167 8.969 6.085 56 2HD PRO 9 2HD PRO 9 2.570 10.135 7.321 57 H ARG 10 H ARG 10 4.065 12.431 2.406 58 HA ARG 10 HA ARG 10 3.635 10.217 0.475 59 1HB ARG 10 1HB ARG 10 4.761 13.052 0.401 60 2HB ARG 10 2HB ARG 10 5.090 11.923 -0.922 61 1HG ARG 10 1HG ARG 10 2.835 11.620 -1.473 62 2HG ARG 10 2HG ARG 10 2.256 12.466 -0.024 63 1HD ARG 10 1HD ARG 10 2.887 14.588 -0.843 64 2HD ARG 10 2HD ARG 10 4.133 13.911 -1.891 65 HE ARG 10 HE ARG 10 2.696 13.781 -3.573 66 1HH1 ARG 10 2HH2 ARG 10 0.756 13.758 -0.643 67 2HH1 ARG 10 1HH2 ARG 10 -0.784 13.682 -1.432 68 1HH2 ARG 10 2HH1 ARG 10 0.679 13.684 -4.692 69 2HH2 ARG 10 1HH1 ARG 10 -0.807 13.647 -3.823 70 H ALA 11 H ALA 11 4.988 9.278 2.685 71 HA ALA 11 HA ALA 11 7.755 9.244 2.243 72 1HB ALA 11 1HB ALA 11 6.082 7.166 3.717 73 2HB ALA 11 2HB ALA 11 7.804 7.551 3.961 74 3HB ALA 11 3HB ALA 11 6.569 8.720 4.443 75 H LEU 12 H LEU 12 8.811 8.202 0.624 76 HA LEU 12 HA LEU 12 7.405 6.378 -1.180 77 1HB LEU 12 1HB LEU 12 10.081 7.778 -1.009 78 2HB LEU 12 2HB LEU 12 9.927 6.404 -2.052 79 HG LEU 12 HG LEU 12 9.611 8.759 -2.926 80 1HD1 LEU 12 1HD1 LEU 12 7.404 7.001 -4.023 81 2HD1 LEU 12 2HD1 LEU 12 8.639 7.939 -4.870 82 3HD1 LEU 12 3HD1 LEU 12 9.070 6.413 -4.111 83 1HD2 LEU 12 1HD2 LEU 12 7.838 9.482 -1.417 84 2HD2 LEU 12 2HD2 LEU 12 7.397 9.678 -3.106 85 3HD2 LEU 12 3HD2 LEU 12 6.704 8.340 -2.160 86 H HIS 13 H HIS 13 7.147 5.201 1.033 87 HA HIS 13 HA HIS 13 9.338 3.252 1.614 88 1HB HIS 13 1HB HIS 13 6.683 3.942 2.930 89 2HB HIS 13 2HB HIS 13 7.539 2.420 3.271 90 HD1 HIS 13 HD1 HIS 13 8.039 2.953 5.750 91 HD2 HIS 13 HD2 HIS 13 9.740 5.538 2.882 92 HE1 HIS 13 HE1 HIS 13 9.780 4.377 6.966 93 H ARG 14 H ARG 14 8.809 2.962 -0.935 94 HA ARG 14 HA ARG 14 6.542 1.678 -1.843 95 1HB ARG 14 1HB ARG 14 9.450 1.194 -2.581 96 2HB ARG 14 2HB ARG 14 8.109 0.460 -3.460 97 1HG ARG 14 1HG ARG 14 8.306 3.469 -3.087 98 2HG ARG 14 2HG ARG 14 9.045 2.610 -4.456 99 1HD ARG 14 1HD ARG 14 6.116 2.459 -3.770 100 2HD ARG 14 2HD ARG 14 6.823 3.640 -4.895 101 HE ARG 14 HE ARG 14 7.443 0.830 -5.323 102 1HH1 ARG 14 2HH2 ARG 14 5.185 3.399 -6.110 103 2HH1 ARG 14 1HH2 ARG 14 4.586 2.726 -7.593 104 1HH2 ARG 14 2HH1 ARG 14 6.763 -0.080 -7.424 105 2HH2 ARG 14 1HH1 ARG 14 5.506 0.660 -8.339 106 H VAL 15 H VAL 15 5.473 -0.153 -1.395 107 HA VAL 15 HA VAL 15 6.904 -2.439 -0.136 108 HB VAL 15 HB VAL 15 5.130 -2.850 1.360 109 1HG1 VAL 15 1HG1 VAL 15 5.464 -0.018 1.911 110 2HG1 VAL 15 2HG1 VAL 15 5.787 -1.405 2.904 111 3HG1 VAL 15 3HG1 VAL 15 6.978 -0.917 1.690 112 1HG2 VAL 15 1HG2 VAL 15 3.164 -1.993 0.152 113 2HG2 VAL 15 2HG2 VAL 15 3.285 -1.253 1.734 114 3HG2 VAL 15 3HG2 VAL 15 3.804 -0.317 0.320 115 H CYS 16 H CYS 16 5.202 -4.401 0.010 116 HA CYS 16 HA CYS 16 3.582 -4.454 -2.535 117 1HB CYS 16 1HB CYS 16 5.405 -5.537 -3.136 118 2HB CYS 16 2HB CYS 16 5.816 -6.178 -1.572 119 H GLY 17 H GLY 17 1.714 -5.395 -2.453 120 1HA GLY 17 1HA GLY 17 0.627 -6.167 0.191 121 2HA GLY 17 2HA GLY 17 -0.289 -5.942 -1.301 122 H SER 18 H SER 18 -0.558 -8.187 0.322 123 HA SER 18 HA SER 18 0.467 -10.541 -0.524 124 1HB SER 18 1HB SER 18 -1.149 -11.344 0.758 125 2HB SER 18 2HB SER 18 -1.784 -9.724 0.880 126 HG SER 18 HG SER 18 -3.129 -10.308 -0.998 127 H ASP 19 H ASP 19 -1.358 -8.539 -2.570 128 HA ASP 19 HA ASP 19 -1.762 -10.515 -4.709 129 1HB ASP 19 1HB ASP 19 -2.511 -7.636 -4.152 130 2HB ASP 19 2HB ASP 19 -2.620 -8.245 -5.802 131 H GLY 20 H GLY 20 1.042 -8.906 -3.647 132 1HA GLY 20 1HA GLY 20 3.022 -8.563 -4.704 133 2HA GLY 20 2HA GLY 20 2.342 -8.990 -6.266 134 H ASN 21 H ASN 21 0.146 -6.893 -5.096 135 HA ASN 21 HA ASN 21 0.834 -4.885 -6.898 136 1HB ASN 21 1HB ASN 21 -1.514 -5.541 -5.451 137 2HB ASN 21 2HB ASN 21 -1.093 -3.913 -4.936 138 1HD2 ASN 21 1HD2 ASN 21 -2.958 -5.488 -7.199 139 2HD2 ASN 21 2HD2 ASN 21 -2.841 -4.305 -8.492 140 H THR 22 H THR 22 2.524 -3.568 -6.628 141 HA THR 22 HA THR 22 3.588 -3.105 -4.092 142 HB THR 22 HB THR 22 4.305 -1.529 -6.570 143 HG1 THR 22 HG1 THR 22 4.550 -3.814 -6.870 144 1HG2 THR 22 1HG2 THR 22 6.197 -2.215 -4.263 145 2HG2 THR 22 2HG2 THR 22 6.450 -1.089 -5.548 146 3HG2 THR 22 3HG2 THR 22 5.295 -0.713 -4.284 147 H TYR 23 H TYR 23 3.534 -1.070 -2.864 148 HA TYR 23 HA TYR 23 1.426 0.904 -3.571 149 1HB TYR 23 1HB TYR 23 2.023 -0.464 -0.954 150 2HB TYR 23 2HB TYR 23 1.174 1.053 -1.023 151 HD1 TYR 23 HD1 TYR 23 0.892 -2.546 -1.284 152 HD2 TYR 23 HD2 TYR 23 -0.925 1.170 -2.531 153 HE1 TYR 23 HE1 TYR 23 -1.259 -3.708 -1.599 154 HE2 TYR 23 HE2 TYR 23 -3.047 -0.014 -2.976 155 HH TYR 23 HH TYR 23 -4.052 -2.567 -1.690 156 H SER 24 H SER 24 2.221 2.995 -3.469 157 HA SER 24 HA SER 24 4.774 3.910 -3.348 158 1HB SER 24 1HB SER 24 2.666 5.177 -3.889 159 2HB SER 24 2HB SER 24 2.404 5.381 -2.150 160 HG SER 24 HG SER 24 4.833 6.162 -3.387 161 H ASN 25 H ASN 25 2.753 3.078 -0.573 162 HA ASN 25 HA ASN 25 4.941 2.926 1.269 163 1HB ASN 25 1HB ASN 25 3.675 4.499 2.897 164 2HB ASN 25 2HB ASN 25 4.788 5.087 1.703 165 1HD2 ASN 25 1HD2 ASN 25 3.618 7.226 2.203 166 2HD2 ASN 25 2HD2 ASN 25 2.109 7.495 1.379 167 HA PRO 26 HA PRO 26 2.122 -0.045 3.045 168 1HB PRO 26 1HB PRO 26 3.114 -0.186 5.617 169 2HB PRO 26 2HB PRO 26 3.915 -0.914 4.206 170 1HG PRO 26 1HG PRO 26 4.738 1.498 5.738 171 2HG PRO 26 2HG PRO 26 5.680 0.443 4.657 172 1HD PRO 26 1HD PRO 26 4.604 2.962 4.030 173 2HD PRO 26 2HD PRO 26 5.477 1.836 2.996 174 H CYS 27 H CYS 27 2.597 3.083 4.539 175 HA CYS 27 HA CYS 27 0.417 2.983 6.323 176 1HB CYS 27 1HB CYS 27 2.365 4.814 5.773 177 2HB CYS 27 2HB CYS 27 0.994 5.568 4.998 178 H MET 28 H MET 28 0.527 3.528 2.860 179 HA MET 28 HA MET 28 -2.291 4.319 2.601 180 1HB MET 28 1HB MET 28 -0.058 3.652 0.711 181 2HB MET 28 2HB MET 28 -1.674 3.342 0.158 182 1HG MET 28 1HG MET 28 -1.879 5.895 1.326 183 2HG MET 28 2HG MET 28 -0.352 5.924 0.473 184 1HE MET 28 1HE MET 28 -0.056 4.758 -1.672 185 2HE MET 28 2HE MET 28 -1.420 3.852 -2.367 186 3HE MET 28 3HE MET 28 -0.936 5.415 -3.068 187 H LEU 29 H LEU 29 -0.452 1.272 2.439 188 HA LEU 29 HA LEU 29 -2.471 -0.369 1.353 189 1HB LEU 29 1HB LEU 29 -0.235 -1.021 1.533 190 2HB LEU 29 2HB LEU 29 -0.298 -1.091 3.345 191 HG LEU 29 HG LEU 29 -1.936 -2.737 1.716 192 1HD1 LEU 29 1HD1 LEU 29 -0.390 -4.182 0.917 193 2HD1 LEU 29 2HD1 LEU 29 0.662 -2.814 1.008 194 3HD1 LEU 29 3HD1 LEU 29 0.703 -4.006 2.293 195 1HD2 LEU 29 1HD2 LEU 29 -2.463 -3.597 3.816 196 2HD2 LEU 29 2HD2 LEU 29 -0.845 -4.254 3.878 197 3HD2 LEU 29 3HD2 LEU 29 -1.171 -2.676 4.559 198 H THR 30 H THR 30 -1.599 -0.197 4.796 199 HA THR 30 HA THR 30 -3.823 -1.435 5.864 200 HB THR 30 HB THR 30 -1.832 -0.660 7.166 201 HG1 THR 30 HG1 THR 30 -3.037 -0.399 9.075 202 1HG2 THR 30 1HG2 THR 30 -1.967 1.678 6.320 203 2HG2 THR 30 2HG2 THR 30 -3.331 1.956 7.413 204 3HG2 THR 30 3HG2 THR 30 -1.749 1.526 8.080 205 H CYS 31 H CYS 31 -3.567 2.091 5.051 206 HA CYS 31 HA CYS 31 -5.913 2.951 5.904 207 1HB CYS 31 1HB CYS 31 -4.757 4.691 4.887 208 2HB CYS 31 2HB CYS 31 -4.174 3.722 3.575 209 H ALA 32 H ALA 32 -5.333 1.949 2.582 210 HA ALA 32 HA ALA 32 -7.818 1.629 1.526 211 1HB ALA 32 1HB ALA 32 -6.210 -0.586 0.620 212 2HB ALA 32 2HB ALA 32 -6.724 0.915 -0.200 213 3HB ALA 32 3HB ALA 32 -5.213 0.881 0.757 214 H LYS 33 H LYS 33 -5.983 -0.685 3.291 215 HA LYS 33 HA LYS 33 -7.758 -2.908 3.295 216 1HB LYS 33 1HB LYS 33 -5.327 -2.520 4.389 217 2HB LYS 33 2HB LYS 33 -6.325 -2.381 5.848 218 1HG LYS 33 1HG LYS 33 -7.466 -4.494 5.242 219 2HG LYS 33 2HG LYS 33 -6.383 -4.654 3.849 220 1HD LYS 33 1HD LYS 33 -4.583 -5.242 5.025 221 2HD LYS 33 2HD LYS 33 -4.882 -4.170 6.293 222 1HE LYS 33 1HE LYS 33 -6.947 -6.274 5.964 223 2HE LYS 33 2HE LYS 33 -5.367 -6.928 6.318 224 1HZ LYS 33 1HZ LYS 33 -6.508 -4.778 8.000 225 2HZ LYS 33 2HZ LYS 33 -6.908 -6.346 8.283 226 3HZ LYS 33 3HZ LYS 33 -5.340 -5.862 8.406 227 H HIS 34 H HIS 34 -7.524 -0.598 5.942 228 HA HIS 34 HA HIS 34 -10.077 -1.346 7.104 229 1HB HIS 34 1HB HIS 34 -7.862 0.501 7.734 230 2HB HIS 34 2HB HIS 34 -9.407 1.279 7.985 231 HD1 HIS 34 HD1 HIS 34 -7.661 0.826 10.485 232 HD2 HIS 34 HD2 HIS 34 -10.589 -1.864 9.075 233 HE1 HIS 34 HE1 HIS 34 -8.366 -0.633 12.466 234 H GLU 35 H GLU 35 -9.214 0.678 4.454 235 HA GLU 35 HA GLU 35 -11.510 2.326 4.559 236 1HB GLU 35 1HB GLU 35 -9.277 2.616 3.279 237 2HB GLU 35 2HB GLU 35 -10.021 1.718 1.987 238 1HG GLU 35 1HG GLU 35 -11.447 4.022 3.096 239 2HG GLU 35 2HG GLU 35 -10.018 4.418 2.239 240 H GLY 36 H GLY 36 -10.752 -0.241 2.280 241 1HA GLY 36 1HA GLY 36 -13.348 -1.596 2.377 242 2HA GLY 36 2HA GLY 36 -13.091 -0.594 0.919 243 H ASN 37 H ASN 37 -10.576 -2.440 2.776 244 HA ASN 37 HA ASN 37 -10.504 -4.470 0.610 245 1HB ASN 37 1HB ASN 37 -8.738 -2.321 0.428 246 2HB ASN 37 2HB ASN 37 -7.809 -3.396 1.322 247 1HD2 ASN 37 1HD2 ASN 37 -6.453 -3.228 -0.671 248 2HD2 ASN 37 2HD2 ASN 37 -6.845 -4.360 -1.974 249 HA PRO 38 HA PRO 38 -9.956 -6.025 4.990 250 1HB PRO 38 1HB PRO 38 -11.979 -7.947 4.940 251 2HB PRO 38 2HB PRO 38 -12.161 -6.278 5.518 252 1HG PRO 38 1HG PRO 38 -13.150 -7.467 2.990 253 2HG PRO 38 2HG PRO 38 -13.745 -6.054 3.893 254 1HD PRO 38 1HD PRO 38 -12.045 -6.099 1.581 255 2HD PRO 38 2HD PRO 38 -12.536 -4.669 2.527 256 H ASP 39 H ASP 39 -9.769 -7.277 1.800 257 HA ASP 39 HA ASP 39 -8.651 -9.906 2.475 258 1HB ASP 39 1HB ASP 39 -9.992 -8.751 0.307 259 2HB ASP 39 2HB ASP 39 -8.340 -8.811 -0.262 260 H LEU 40 H LEU 40 -7.473 -6.696 2.038 261 HA LEU 40 HA LEU 40 -4.866 -7.441 0.877 262 1HB LEU 40 1HB LEU 40 -5.448 -5.305 0.168 263 2HB LEU 40 2HB LEU 40 -6.344 -4.973 1.654 264 HG LEU 40 HG LEU 40 -4.301 -4.689 2.869 265 1HD1 LEU 40 1HD1 LEU 40 -2.680 -4.195 0.440 266 2HD1 LEU 40 2HD1 LEU 40 -2.273 -4.995 2.022 267 3HD1 LEU 40 3HD1 LEU 40 -3.066 -5.874 0.742 268 1HD2 LEU 40 1HD2 LEU 40 -3.938 -2.590 2.498 269 2HD2 LEU 40 2HD2 LEU 40 -4.131 -2.574 0.735 270 3HD2 LEU 40 3HD2 LEU 40 -5.534 -2.735 1.812 271 H VAL 41 H VAL 41 -2.933 -7.411 2.185 272 HA VAL 41 HA VAL 41 -3.233 -7.149 5.042 273 HB VAL 41 HB VAL 41 -2.418 -9.295 5.540 274 1HG1 VAL 41 1HG1 VAL 41 -4.859 -9.268 5.245 275 2HG1 VAL 41 2HG1 VAL 41 -4.653 -9.833 3.553 276 3HG1 VAL 41 3HG1 VAL 41 -4.134 -10.832 4.898 277 1HG2 VAL 41 1HG2 VAL 41 -1.449 -9.540 2.878 278 2HG2 VAL 41 2HG2 VAL 41 -1.228 -10.607 4.240 279 3HG2 VAL 41 3HG2 VAL 41 -2.561 -10.893 3.154 280 H GLN 42 H GLN 42 -1.066 -6.790 5.958 281 HA GLN 42 HA GLN 42 1.001 -5.808 4.109 282 1HB GLN 42 1HB GLN 42 0.439 -4.648 6.292 283 2HB GLN 42 2HB GLN 42 1.005 -6.082 7.143 284 1HG GLN 42 1HG GLN 42 2.929 -4.760 7.170 285 2HG GLN 42 2HG GLN 42 3.257 -5.734 5.764 286 1HE2 GLN 42 1HE2 GLN 42 4.142 -4.384 3.996 287 2HE2 GLN 42 2HE2 GLN 42 3.625 -2.721 3.876 288 H VAL 43 H VAL 43 1.264 -7.900 3.030 289 HA VAL 43 HA VAL 43 2.241 -10.207 4.246 290 HB VAL 43 HB VAL 43 3.479 -10.444 1.941 291 1HG1 VAL 43 1HG1 VAL 43 0.492 -10.120 1.876 292 2HG1 VAL 43 2HG1 VAL 43 1.511 -11.317 1.003 293 3HG1 VAL 43 3HG1 VAL 43 1.294 -11.444 2.730 294 1HG2 VAL 43 1HG2 VAL 43 2.686 -9.015 0.161 295 2HG2 VAL 43 2HG2 VAL 43 1.584 -8.164 1.274 296 3HG2 VAL 43 3HG2 VAL 43 3.310 -7.964 1.415 297 H HIS 44 H HIS 44 3.969 -7.308 3.088 298 HA HIS 44 HA HIS 44 5.909 -7.519 5.123 299 1HB HIS 44 1HB HIS 44 7.823 -8.031 3.956 300 2HB HIS 44 2HB HIS 44 6.726 -9.304 3.538 301 HD1 HIS 44 HD1 HIS 44 5.592 -8.871 0.845 302 HD2 HIS 44 HD2 HIS 44 9.139 -6.985 2.100 303 HE1 HIS 44 HE1 HIS 44 6.905 -8.260 -1.270 304 H GLU 45 H GLU 45 7.428 -5.685 4.929 305 HA GLU 45 HA GLU 45 6.261 -3.264 3.790 306 1HB GLU 45 1HB GLU 45 6.581 -3.337 6.240 307 2HB GLU 45 2HB GLU 45 8.342 -3.592 6.010 308 1HG GLU 45 1HG GLU 45 8.582 -1.375 5.018 309 2HG GLU 45 2HG GLU 45 6.868 -1.254 4.782 310 H GLY 46 H GLY 46 7.214 -4.566 1.759 311 1HA GLY 46 1HA GLY 46 9.662 -3.185 1.084 312 2HA GLY 46 2HA GLY 46 9.843 -4.961 1.127 313 HA PRO 47 HA PRO 47 7.378 -3.353 -2.650 314 1HB PRO 47 1HB PRO 47 9.337 -2.807 -4.505 315 2HB PRO 47 2HB PRO 47 8.541 -1.637 -3.430 316 1HG PRO 47 1HG PRO 47 11.298 -2.727 -3.246 317 2HG PRO 47 2HG PRO 47 10.643 -1.194 -2.613 318 1HD PRO 47 1HD PRO 47 11.131 -3.600 -1.193 319 2HD PRO 47 2HD PRO 47 10.295 -2.154 -0.605 320 H CYS 48 H CYS 48 6.801 -4.692 -4.390 321 HA CYS 48 HA CYS 48 8.073 -7.345 -4.451 322 1HB CYS 48 1HB CYS 48 5.298 -6.458 -5.006 323 2HB CYS 48 2HB CYS 48 5.887 -7.690 -6.077 324 H ASP 49 H ASP 49 6.712 -5.206 -6.980 325 HA ASP 49 HA ASP 49 8.094 -6.290 -9.125 326 1HB ASP 49 1HB ASP 49 6.599 -3.724 -8.608 327 2HB ASP 49 2HB ASP 49 7.640 -3.760 -10.011 328 H GLU 50 H GLU 50 8.650 -2.997 -8.042 329 HA GLU 50 HA GLU 50 11.418 -2.875 -8.927 330 1HB GLU 50 1HB GLU 50 11.336 -0.606 -8.101 331 2HB GLU 50 2HB GLU 50 9.851 -0.926 -8.998 332 1HG GLU 50 1HG GLU 50 8.578 -0.392 -7.200 333 2HG GLU 50 2HG GLU 50 9.372 -1.580 -6.219 334 H HIS 51 H HIS 51 12.929 -1.751 -7.156 335 HA HIS 51 HA HIS 51 12.782 -3.013 -4.580 336 1HB HIS 51 1HB HIS 51 13.564 -4.882 -6.001 337 2HB HIS 51 2HB HIS 51 14.938 -3.904 -6.535 338 HD1 HIS 51 HD1 HIS 51 13.483 -4.931 -3.044 339 HD2 HIS 51 HD2 HIS 51 17.049 -4.379 -5.215 340 HE1 HIS 51 HE1 HIS 51 15.408 -5.539 -1.462 341 H ASP 52 H ASP 52 12.553 -0.572 -4.374 342 HA ASP 52 HA ASP 52 14.693 1.113 -4.912 343 1HB ASP 52 1HB ASP 52 13.788 2.651 -3.484 344 2HB ASP 52 2HB ASP 52 12.372 1.716 -3.939 345 H HIS 53 H HIS 53 16.337 1.991 -3.500 346 HA HIS 53 HA HIS 53 17.218 0.475 -1.220 347 1HB HIS 53 1HB HIS 53 18.225 -0.310 -3.820 348 2HB HIS 53 2HB HIS 53 19.546 0.448 -2.958 349 HD1 HIS 53 HD1 HIS 53 17.512 -2.735 -2.993 350 HD2 HIS 53 HD2 HIS 53 20.083 -0.624 -0.411 351 HE1 HIS 53 HE1 HIS 53 18.422 -4.427 -1.338 352 H ASP 54 H ASP 54 16.242 2.962 -1.271 353 HA ASP 54 HA ASP 54 18.302 5.038 -1.546 354 1HB ASP 54 1HB ASP 54 15.446 4.963 -0.554 355 2HB ASP 54 2HB ASP 54 16.508 6.262 -0.021 356 H PHE 55 H PHE 55 19.057 6.346 0.396 357 HA PHE 55 HA PHE 55 19.009 5.224 3.008 358 1HB PHE 55 2HB PHE 55 21.449 4.745 3.126 359 2HB PHE 55 1HB PHE 55 20.540 3.597 2.163 360 HD1 PHE 55 HD1 PHE 55 20.742 3.547 -0.305 361 HD2 PHE 55 HD2 PHE 55 23.143 6.197 2.081 362 HE1 PHE 55 HE1 PHE 55 22.154 4.019 -2.283 363 HE2 PHE 55 HE2 PHE 55 24.636 6.600 0.137 364 HZ PHE 55 HZ PHE 55 24.141 5.525 -2.063
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