NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | position | program | type |
1964 | 1ba4 | cing | recoord | dress | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ASP 1 1H ASP 1 0.330 -6.074 -9.623 2 2H ASP 1 3H ASP 1 1.680 -5.696 -8.668 3 3H ASP 1 2H ASP 1 1.396 -4.845 -10.111 4 HA ASP 1 HA ASP 1 2.584 -6.283 -11.248 5 1HB ASP 1 2HB ASP 1 3.930 -7.950 -10.025 6 2HB ASP 1 1HB ASP 1 3.808 -6.514 -9.029 7 H ALA 2 H ALA 2 2.847 -8.934 -11.476 8 HA ALA 2 HA ALA 2 0.171 -9.788 -12.359 9 1HB ALA 2 2HB ALA 2 2.989 -10.827 -12.742 10 2HB ALA 2 1HB ALA 2 1.647 -11.925 -12.987 11 3HB ALA 2 3HB ALA 2 1.771 -10.474 -13.962 12 H GLU 3 H GLU 3 -1.041 -10.392 -10.670 13 HA GLU 3 HA GLU 3 -0.071 -11.636 -8.278 14 1HB GLU 3 2HB GLU 3 -2.779 -11.224 -9.572 15 2HB GLU 3 1HB GLU 3 -2.677 -12.337 -8.224 16 1HG GLU 3 2HG GLU 3 -3.225 -10.065 -7.412 17 2HG GLU 3 1HG GLU 3 -1.654 -10.553 -6.809 18 H PHE 4 H PHE 4 -0.714 -12.770 -11.387 19 HA PHE 4 HA PHE 4 0.471 -15.296 -11.165 20 1HB PHE 4 2HB PHE 4 -1.512 -16.033 -9.829 21 2HB PHE 4 1HB PHE 4 -2.603 -15.374 -11.040 22 HD1 PHE 4 HD1 PHE 4 -0.022 -17.958 -10.413 23 HD2 PHE 4 HD2 PHE 4 -3.069 -16.611 -13.065 24 HE1 PHE 4 HE1 PHE 4 0.108 -20.081 -11.645 25 HE2 PHE 4 HE2 PHE 4 -2.935 -18.731 -14.297 26 HZ PHE 4 HZ PHE 4 -1.346 -20.469 -13.589 27 H ARG 5 H ARG 5 1.309 -14.938 -13.152 28 HA ARG 5 HA ARG 5 1.454 -14.380 -15.430 29 1HB ARG 5 2HB ARG 5 0.602 -16.776 -15.271 30 2HB ARG 5 1HB ARG 5 -1.020 -16.171 -15.504 31 1HG ARG 5 2HG ARG 5 0.685 -15.060 -17.598 32 2HG ARG 5 1HG ARG 5 0.978 -16.784 -17.496 33 1HD ARG 5 2HD ARG 5 -1.316 -17.324 -17.921 34 2HD ARG 5 1HD ARG 5 -1.854 -15.669 -17.642 35 HE ARG 5 HE ARG 5 0.041 -15.630 -19.753 36 1HH1 ARG 5 2HH1 ARG 5 -3.139 -16.791 -19.024 37 2HH1 ARG 5 1HH1 ARG 5 -3.679 -16.686 -20.666 38 1HH2 ARG 5 1HH2 ARG 5 -0.620 -15.484 -21.840 39 2HH2 ARG 5 2HH2 ARG 5 -2.230 -15.937 -22.288 40 H HIS 6 H HIS 6 0.611 -12.211 -14.541 41 HA HIS 6 HA HIS 6 -0.748 -10.324 -14.672 42 1HB HIS 6 2HB HIS 6 -0.987 -9.609 -17.087 43 2HB HIS 6 1HB HIS 6 0.599 -10.264 -16.740 44 HD1 HIS 6 HD1 HIS 6 -2.632 -11.469 -18.234 45 HD2 HIS 6 HD2 HIS 6 1.349 -12.360 -18.370 46 HE1 HIS 6 HE1 HIS 6 -2.368 -13.205 -19.964 47 H ASP 7 H ASP 7 -2.366 -12.566 -13.993 48 HA ASP 7 HA ASP 7 -4.752 -12.823 -15.448 49 1HB ASP 7 2HB ASP 7 -5.669 -13.744 -13.380 50 2HB ASP 7 1HB ASP 7 -4.035 -14.321 -13.570 51 H SER 8 H SER 8 -6.837 -12.041 -15.048 52 HA SER 8 HA SER 8 -6.983 -9.185 -14.651 53 1HB SER 8 2HB SER 8 -9.499 -9.613 -14.994 54 2HB SER 8 1HB SER 8 -8.495 -10.308 -16.277 55 HG SER 8 HG SER 8 -9.152 -12.184 -15.656 56 H GLY 9 H GLY 9 -8.343 -8.136 -13.020 57 1HA GLY 9 2HA GLY 9 -9.679 -9.042 -10.863 58 2HA GLY 9 1HA GLY 9 -8.022 -9.398 -10.374 59 H TYR 10 H TYR 10 -10.246 -6.883 -11.256 60 HA TYR 10 HA TYR 10 -8.656 -4.573 -10.985 61 1HB TYR 10 2HB TYR 10 -10.691 -3.407 -11.063 62 2HB TYR 10 1HB TYR 10 -11.266 -4.971 -11.609 63 HD1 TYR 10 HD2 TYR 10 -12.045 -6.629 -9.676 64 HD2 TYR 10 HD1 TYR 10 -11.747 -2.405 -9.216 65 HE1 TYR 10 HE2 TYR 10 -13.560 -6.729 -7.755 66 HE2 TYR 10 HE1 TYR 10 -13.261 -2.508 -7.297 67 HH TYR 10 HH TYR 10 -13.822 -4.717 -5.519 68 H GLU 11 H GLU 11 -9.868 -6.713 -8.642 69 HA GLU 11 HA GLU 11 -9.492 -7.043 -6.407 70 1HB GLU 11 2HB GLU 11 -7.147 -6.180 -7.122 71 2HB GLU 11 1HB GLU 11 -7.602 -4.638 -6.439 72 1HG GLU 11 2HG GLU 11 -8.253 -6.218 -4.322 73 2HG GLU 11 1HG GLU 11 -7.053 -7.256 -5.068 74 H VAL 12 H VAL 12 -9.079 -3.508 -6.365 75 HA VAL 12 HA VAL 12 -11.754 -3.180 -5.124 76 HB VAL 12 HB VAL 12 -10.757 -1.845 -3.281 77 1HG1 VAL 12 1HG1 VAL 12 -10.988 -4.376 -3.076 78 2HG1 VAL 12 3HG1 VAL 12 -9.276 -4.488 -3.451 79 3HG1 VAL 12 2HG1 VAL 12 -9.804 -3.642 -2.007 80 1HG2 VAL 12 3HG2 VAL 12 -8.250 -2.291 -4.898 81 2HG2 VAL 12 2HG2 VAL 12 -8.790 -0.864 -4.042 82 3HG2 VAL 12 1HG2 VAL 12 -8.099 -2.216 -3.157 83 H HIS 13 H HIS 13 -11.592 -0.606 -4.460 84 HA HIS 13 HA HIS 13 -12.048 0.769 -6.914 85 1HB HIS 13 2HB HIS 13 -12.388 1.276 -4.075 86 2HB HIS 13 1HB HIS 13 -11.634 2.690 -4.783 87 HD1 HIS 13 HD1 HIS 13 -14.853 1.316 -4.339 88 HD2 HIS 13 HD2 HIS 13 -13.119 3.495 -7.325 89 HE1 HIS 13 HE1 HIS 13 -16.701 2.278 -5.662 90 H HIS 14 H HIS 14 -9.717 1.875 -4.504 91 HA HIS 14 HA HIS 14 -7.704 2.231 -6.657 92 1HB HIS 14 2HB HIS 14 -7.589 4.427 -4.654 93 2HB HIS 14 1HB HIS 14 -7.563 4.533 -6.398 94 HD1 HIS 14 HD1 HIS 14 -9.842 4.974 -3.603 95 HD2 HIS 14 HD2 HIS 14 -10.182 4.608 -7.654 96 HE1 HIS 14 HE1 HIS 14 -12.117 5.735 -4.181 97 H GLN 15 H GLN 15 -8.348 1.002 -3.779 98 HA GLN 15 HA GLN 15 -5.858 1.425 -2.347 99 1HB GLN 15 2HB GLN 15 -8.264 -0.200 -1.970 100 2HB GLN 15 1HB GLN 15 -6.865 -1.231 -1.735 101 1HG GLN 15 2HG GLN 15 -6.993 1.490 -0.389 102 2HG GLN 15 1HG GLN 15 -7.823 0.109 0.306 103 1HE2 GLN 15 2HE2 GLN 15 -4.864 -0.899 1.877 104 2HE2 GLN 15 1HE2 GLN 15 -6.538 -0.636 1.977 105 H LYS 16 H LYS 16 -6.851 -0.469 -5.032 106 HA LYS 16 HA LYS 16 -4.832 -2.438 -5.111 107 1HB LYS 16 2HB LYS 16 -6.870 -2.473 -6.570 108 2HB LYS 16 1HB LYS 16 -6.341 -1.011 -7.368 109 1HG LYS 16 2HG LYS 16 -5.888 -3.092 -8.695 110 2HG LYS 16 1HG LYS 16 -4.439 -2.160 -8.374 111 1HD LYS 16 2HD LYS 16 -3.573 -3.720 -6.900 112 2HD LYS 16 1HD LYS 16 -5.151 -4.221 -6.338 113 1HE LYS 16 2HE LYS 16 -5.483 -5.323 -8.657 114 2HE LYS 16 1HE LYS 16 -3.755 -5.084 -8.888 115 1HZ LYS 16 3HZ LYS 16 -4.168 -6.197 -6.354 116 2HZ LYS 16 2HZ LYS 16 -5.054 -7.105 -7.480 117 3HZ LYS 16 1HZ LYS 16 -3.385 -6.879 -7.698 118 H LEU 17 H LEU 17 -4.986 0.872 -6.324 119 HA LEU 17 HA LEU 17 -2.393 0.860 -7.561 120 1HB LEU 17 2HB LEU 17 -3.058 2.966 -8.245 121 2HB LEU 17 1HB LEU 17 -4.601 2.525 -7.568 122 HG LEU 17 HG LEU 17 -3.865 3.550 -5.393 123 1HD1 LEU 17 2HD1 LEU 17 -1.368 3.909 -6.923 124 2HD1 LEU 17 1HD1 LEU 17 -1.965 5.475 -6.422 125 3HD1 LEU 17 3HD1 LEU 17 -1.647 4.239 -5.227 126 1HD2 LEU 17 2HD2 LEU 17 -5.402 4.654 -6.984 127 2HD2 LEU 17 1HD2 LEU 17 -4.394 5.845 -6.180 128 3HD2 LEU 17 3HD2 LEU 17 -4.037 5.360 -7.832 129 H VAL 18 H VAL 18 -3.615 1.846 -4.380 130 HA VAL 18 HA VAL 18 -1.261 2.878 -3.247 131 HB VAL 18 HB VAL 18 -3.659 1.367 -2.136 132 1HG1 VAL 18 2HG1 VAL 18 -1.273 2.371 -0.609 133 2HG1 VAL 18 1HG1 VAL 18 -2.877 2.363 0.124 134 3HG1 VAL 18 3HG1 VAL 18 -2.170 0.861 -0.438 135 1HG2 VAL 18 1HG2 VAL 18 -4.020 3.642 -3.047 136 2HG2 VAL 18 3HG2 VAL 18 -4.299 3.602 -1.317 137 3HG2 VAL 18 2HG2 VAL 18 -2.805 4.278 -1.949 138 H PHE 19 H PHE 19 -2.405 -0.480 -3.205 139 HA PHE 19 HA PHE 19 -0.149 -1.670 -1.968 140 1HB PHE 19 2HB PHE 19 -2.032 -2.861 -4.058 141 2HB PHE 19 1HB PHE 19 -0.951 -3.798 -3.040 142 HD1 PHE 19 HD1 PHE 19 -1.316 -2.401 -0.375 143 HD2 PHE 19 HD2 PHE 19 -4.164 -3.521 -3.343 144 HE1 PHE 19 HE1 PHE 19 -3.059 -2.518 1.332 145 HE2 PHE 19 HE2 PHE 19 -5.903 -3.636 -1.618 146 HZ PHE 19 HZ PHE 19 -5.355 -3.137 0.720 147 H PHE 20 H PHE 20 -0.862 -1.169 -5.385 148 HA PHE 20 HA PHE 20 1.399 -2.343 -6.539 149 1HB PHE 20 2HB PHE 20 0.022 -1.634 -8.248 150 2HB PHE 20 1HB PHE 20 -0.673 -0.358 -7.288 151 HD1 PHE 20 HD2 PHE 20 2.355 -1.221 -9.265 152 HD2 PHE 20 HD1 PHE 20 -0.089 1.931 -7.760 153 HE1 PHE 20 HE2 PHE 20 3.621 0.401 -10.583 154 HE2 PHE 20 HE1 PHE 20 1.172 3.542 -9.065 155 HZ PHE 20 HZ PHE 20 3.041 2.796 -10.493 156 H ALA 21 H ALA 21 0.992 1.006 -5.453 157 HA ALA 21 HA ALA 21 3.587 1.983 -5.937 158 1HB ALA 21 1HB ALA 21 1.489 3.251 -5.053 159 2HB ALA 21 3HB ALA 21 1.980 2.726 -3.451 160 3HB ALA 21 2HB ALA 21 3.037 3.758 -4.398 161 H GLU 22 H GLU 22 2.404 0.355 -3.038 162 HA GLU 22 HA GLU 22 4.843 0.437 -1.556 163 1HB GLU 22 2HB GLU 22 2.663 -1.711 -1.583 164 2HB GLU 22 1HB GLU 22 3.955 -1.670 -0.407 165 1HG GLU 22 2HG GLU 22 3.079 0.130 0.742 166 2HG GLU 22 1HG GLU 22 2.412 0.881 -0.696 167 H ASP 23 H ASP 23 3.615 -2.036 -3.727 168 HA ASP 23 HA ASP 23 5.676 -3.915 -3.708 169 1HB ASP 23 2HB ASP 23 3.397 -3.832 -5.080 170 2HB ASP 23 1HB ASP 23 4.358 -3.068 -6.311 171 H VAL 24 H VAL 24 5.282 -1.180 -5.788 172 HA VAL 24 HA VAL 24 7.649 -1.197 -7.268 173 HB VAL 24 HB VAL 24 5.898 1.102 -6.301 174 1HG1 VAL 24 1HG1 VAL 24 7.836 1.057 -8.597 175 2HG1 VAL 24 3HG1 VAL 24 6.596 2.281 -8.327 176 3HG1 VAL 24 2HG1 VAL 24 7.890 2.081 -7.156 177 1HG2 VAL 24 2HG2 VAL 24 5.118 -1.052 -7.816 178 2HG2 VAL 24 1HG2 VAL 24 4.396 0.544 -7.863 179 3HG2 VAL 24 3HG2 VAL 24 5.603 0.083 -9.059 180 H GLY 25 H GLY 25 6.946 0.583 -4.357 181 1HA GLY 25 2HA GLY 25 9.355 1.895 -3.847 182 2HA GLY 25 1HA GLY 25 8.278 1.326 -2.576 183 H SER 26 H SER 26 8.416 -1.258 -2.593 184 HA SER 26 HA SER 26 10.947 -1.876 -1.404 185 1HB SER 26 2HB SER 26 10.016 -4.326 -1.496 186 2HB SER 26 1HB SER 26 9.024 -3.147 -0.630 187 HG SER 26 HG SER 26 8.467 -4.503 -2.877 188 H ASN 27 H ASN 27 9.517 -2.974 -4.425 189 HA ASN 27 HA ASN 27 11.390 -4.626 -5.503 190 1HB ASN 27 2HB ASN 27 9.440 -2.634 -6.616 191 2HB ASN 27 1HB ASN 27 10.633 -3.248 -7.729 192 1HD2 ASN 27 2HD2 ASN 27 8.211 -6.081 -5.958 193 2HD2 ASN 27 1HD2 ASN 27 8.876 -4.838 -5.010 194 H LYS 28 H LYS 28 11.521 -1.133 -5.683 195 HA LYS 28 HA LYS 28 13.579 -0.547 -7.318 196 1HB LYS 28 2HB LYS 28 12.223 0.796 -5.433 197 2HB LYS 28 1HB LYS 28 13.740 0.645 -4.568 198 1HG LYS 28 2HG LYS 28 14.739 1.437 -6.929 199 2HG LYS 28 1HG LYS 28 13.105 2.043 -7.154 200 1HD LYS 28 2HD LYS 28 13.303 3.364 -5.046 201 2HD LYS 28 1HD LYS 28 14.918 2.728 -4.790 202 1HE LYS 28 2HE LYS 28 15.145 4.929 -5.807 203 2HE LYS 28 1HE LYS 28 15.597 3.744 -7.022 204 1HZ LYS 28 1HZ LYS 28 12.833 4.164 -7.170 205 2HZ LYS 28 3HZ LYS 28 13.601 5.678 -7.154 206 3HZ LYS 28 2HZ LYS 28 14.025 4.522 -8.324 207 H GLY 29 H GLY 29 14.065 -2.005 -4.109 208 1HA GLY 29 2HA GLY 29 16.909 -1.811 -4.031 209 2HA GLY 29 1HA GLY 29 15.948 -3.018 -3.169 210 H ALA 30 H ALA 30 14.862 -4.580 -4.898 211 HA ALA 30 HA ALA 30 16.939 -6.234 -5.927 212 1HB ALA 30 3HB ALA 30 14.636 -7.064 -5.409 213 2HB ALA 30 2HB ALA 30 13.995 -6.136 -6.755 214 3HB ALA 30 1HB ALA 30 15.084 -7.484 -7.054 215 H ILE 31 H ILE 31 14.905 -3.873 -7.487 216 HA ILE 31 HA ILE 31 15.608 -4.219 -10.175 217 HB ILE 31 HB ILE 31 14.712 -1.888 -8.441 218 1HG1 ILE 31 2HG1 ILE 31 13.366 -3.502 -10.637 219 2HG1 ILE 31 1HG1 ILE 31 13.165 -3.771 -8.927 220 1HG2 ILE 31 2HG2 ILE 31 16.026 -0.850 -10.272 221 2HG2 ILE 31 1HG2 ILE 31 15.031 -1.695 -11.457 222 3HG2 ILE 31 3HG2 ILE 31 14.327 -0.477 -10.401 223 1HD1 ILE 31 2HD1 ILE 31 12.341 -1.201 -10.344 224 2HD1 ILE 31 1HD1 ILE 31 11.265 -2.487 -9.844 225 3HD1 ILE 31 3HD1 ILE 31 12.127 -1.554 -8.636 226 H ILE 32 H ILE 32 17.123 -2.001 -7.819 227 HA ILE 32 HA ILE 32 19.214 -1.117 -9.490 228 HB ILE 32 HB ILE 32 19.222 -1.604 -6.465 229 1HG1 ILE 32 2HG1 ILE 32 18.851 1.065 -7.873 230 2HG1 ILE 32 1HG1 ILE 32 17.481 0.014 -7.665 231 1HG2 ILE 32 3HG2 ILE 32 21.101 0.045 -8.225 232 2HG2 ILE 32 2HG2 ILE 32 21.040 0.191 -6.477 233 3HG2 ILE 32 1HG2 ILE 32 21.538 -1.319 -7.209 234 1HD1 ILE 32 3HD1 ILE 32 18.008 -0.068 -5.170 235 2HD1 ILE 32 2HD1 ILE 32 19.196 1.194 -5.452 236 3HD1 ILE 32 1HD1 ILE 32 17.498 1.500 -5.768 237 H GLY 33 H GLY 33 19.115 -3.881 -7.313 238 1HA GLY 33 2HA GLY 33 21.718 -4.899 -7.721 239 2HA GLY 33 1HA GLY 33 20.319 -5.922 -7.373 240 H LEU 34 H LEU 34 18.778 -5.626 -9.559 241 HA LEU 34 HA LEU 34 19.936 -7.343 -11.486 242 1HB LEU 34 2HB LEU 34 17.554 -5.442 -11.684 243 2HB LEU 34 1HB LEU 34 17.930 -6.616 -12.923 244 HG LEU 34 HG LEU 34 17.657 -7.552 -10.043 245 1HD1 LEU 34 1HD1 LEU 34 15.394 -6.859 -11.951 246 2HD1 LEU 34 3HD1 LEU 34 15.196 -8.035 -10.663 247 3HD1 LEU 34 2HD1 LEU 34 15.585 -6.374 -10.274 248 1HD2 LEU 34 2HD2 LEU 34 18.501 -9.122 -11.793 249 2HD2 LEU 34 1HD2 LEU 34 16.954 -9.642 -11.154 250 3HD2 LEU 34 3HD2 LEU 34 17.035 -8.863 -12.726 251 H MET 35 H MET 35 19.413 -3.847 -11.642 252 HA MET 35 HA MET 35 20.438 -3.308 -14.199 253 1HB MET 35 2HB MET 35 20.624 -1.661 -11.633 254 2HB MET 35 1HB MET 35 21.086 -1.032 -13.199 255 1HG MET 35 2HG MET 35 18.931 -0.918 -13.968 256 2HG MET 35 1HG MET 35 18.391 -2.295 -13.054 257 1HE MET 35 3HE MET 35 19.613 1.319 -12.804 258 2HE MET 35 2HE MET 35 18.858 1.930 -11.332 259 3HE MET 35 1HE MET 35 20.179 0.769 -11.225 260 H VAL 36 H VAL 36 22.137 -3.409 -11.151 261 HA VAL 36 HA VAL 36 24.782 -2.943 -12.056 262 HB VAL 36 HB VAL 36 23.658 -4.476 -9.645 263 1HG1 VAL 36 2HG1 VAL 36 26.568 -3.868 -10.333 264 2HG1 VAL 36 1HG1 VAL 36 26.032 -4.209 -8.696 265 3HG1 VAL 36 3HG1 VAL 36 25.863 -5.428 -9.941 266 1HG2 VAL 36 1HG2 VAL 36 23.315 -1.976 -9.808 267 2HG2 VAL 36 3HG2 VAL 36 24.260 -2.466 -8.415 268 3HG2 VAL 36 2HG2 VAL 36 25.058 -1.778 -9.818 269 H GLY 37 H GLY 37 23.137 -6.007 -11.406 270 1HA GLY 37 2HA GLY 37 23.345 -7.695 -13.312 271 2HA GLY 37 1HA GLY 37 25.086 -7.481 -13.123 272 H GLY 38 H GLY 38 23.098 -9.752 -12.618 273 1HA GLY 38 2HA GLY 38 22.957 -10.359 -9.846 274 2HA GLY 38 1HA GLY 38 22.920 -11.557 -11.141 275 H VAL 39 H VAL 39 25.388 -11.148 -12.261 276 HA VAL 39 HA VAL 39 27.186 -12.287 -10.216 277 HB VAL 39 HB VAL 39 27.776 -12.155 -13.210 278 1HG1 VAL 39 3HG1 VAL 39 29.549 -12.995 -11.624 279 2HG1 VAL 39 2HG1 VAL 39 28.440 -14.240 -11.077 280 3HG1 VAL 39 1HG1 VAL 39 29.017 -14.241 -12.735 281 1HG2 VAL 39 3HG2 VAL 39 25.926 -14.132 -11.808 282 2HG2 VAL 39 2HG2 VAL 39 25.541 -13.113 -13.184 283 3HG2 VAL 39 1HG2 VAL 39 26.658 -14.450 -13.372 284 H VAL 40 H VAL 40 26.557 -9.524 -10.259 285 HA VAL 40 HA VAL 40 29.275 -8.354 -10.590 286 HB VAL 40 HB VAL 40 26.684 -6.942 -11.407 287 1HG1 VAL 40 2HG1 VAL 40 29.614 -6.145 -11.716 288 2HG1 VAL 40 1HG1 VAL 40 28.252 -5.244 -12.363 289 3HG1 VAL 40 3HG1 VAL 40 28.457 -5.394 -10.629 290 1HG2 VAL 40 1HG2 VAL 40 28.853 -8.217 -13.134 291 2HG2 VAL 40 3HG2 VAL 40 27.164 -8.695 -13.056 292 3HG2 VAL 40 2HG2 VAL 40 27.604 -7.148 -13.751 No H/Q in entry = 292 Start of MODEL 2 1 1H ASP 1 3H ASP 1 17.905 5.427 -15.147 2 2H ASP 1 2H ASP 1 17.685 3.838 -14.594 3 3H ASP 1 1H ASP 1 18.073 4.125 -16.221 4 HA ASP 1 HA ASP 1 15.964 4.242 -16.754 5 1HB ASP 1 2HB ASP 1 15.475 2.628 -15.000 6 2HB ASP 1 1HB ASP 1 15.575 3.853 -13.747 7 H ALA 2 H ALA 2 14.802 5.908 -17.399 8 HA ALA 2 HA ALA 2 15.006 8.508 -15.971 9 1HB ALA 2 2HB ALA 2 14.259 7.654 -18.780 10 2HB ALA 2 1HB ALA 2 13.924 9.287 -18.216 11 3HB ALA 2 3HB ALA 2 15.578 8.694 -18.274 12 H GLU 3 H GLU 3 13.657 7.101 -14.478 13 HA GLU 3 HA GLU 3 11.686 6.678 -13.361 14 1HB GLU 3 2HB GLU 3 11.157 9.314 -14.793 15 2HB GLU 3 1HB GLU 3 9.917 8.630 -13.765 16 1HG GLU 3 2HG GLU 3 12.775 9.105 -12.816 17 2HG GLU 3 1HG GLU 3 11.474 10.257 -12.587 18 H PHE 4 H PHE 4 11.998 5.260 -15.699 19 HA PHE 4 HA PHE 4 9.194 4.903 -16.667 20 1HB PHE 4 2HB PHE 4 11.859 4.203 -18.000 21 2HB PHE 4 1HB PHE 4 10.294 3.826 -18.695 22 HD1 PHE 4 HD2 PHE 4 8.755 6.349 -18.092 23 HD2 PHE 4 HD1 PHE 4 12.765 5.807 -19.454 24 HE1 PHE 4 HE2 PHE 4 8.705 8.561 -19.120 25 HE2 PHE 4 HE1 PHE 4 12.703 8.031 -20.486 26 HZ PHE 4 HZ PHE 4 10.676 9.414 -20.321 27 H ARG 5 H ARG 5 10.469 3.903 -14.263 28 HA ARG 5 HA ARG 5 10.150 0.950 -14.701 29 1HB ARG 5 2HB ARG 5 12.381 2.220 -13.690 30 2HB ARG 5 1HB ARG 5 11.516 1.965 -12.205 31 1HG ARG 5 2HG ARG 5 12.047 -0.251 -14.238 32 2HG ARG 5 1HG ARG 5 13.149 0.125 -12.932 33 1HD ARG 5 2HD ARG 5 11.391 -0.394 -11.244 34 2HD ARG 5 1HD ARG 5 10.226 -0.658 -12.535 35 HE ARG 5 HE ARG 5 11.146 -2.761 -12.922 36 1HH1 ARG 5 2HH1 ARG 5 13.312 -0.846 -11.004 37 2HH1 ARG 5 1HH1 ARG 5 14.386 -2.171 -10.705 38 1HH2 ARG 5 1HH2 ARG 5 12.497 -4.448 -12.539 39 2HH2 ARG 5 2HH2 ARG 5 13.919 -4.231 -11.576 40 H HIS 6 H HIS 6 8.020 2.505 -14.593 41 HA HIS 6 HA HIS 6 6.069 3.134 -13.487 42 1HB HIS 6 2HB HIS 6 4.980 1.103 -12.442 43 2HB HIS 6 1HB HIS 6 5.728 0.748 -13.985 44 HD1 HIS 6 HD1 HIS 6 6.836 0.578 -10.382 45 HD2 HIS 6 HD2 HIS 6 7.303 -1.481 -13.875 46 HE1 HIS 6 HE1 HIS 6 8.223 -1.393 -9.847 47 H ASP 7 H ASP 7 8.412 3.858 -12.054 48 HA ASP 7 HA ASP 7 8.578 3.531 -9.334 49 1HB ASP 7 2HB ASP 7 8.901 6.380 -9.822 50 2HB ASP 7 1HB ASP 7 10.141 5.172 -9.599 51 H SER 8 H SER 8 7.237 3.598 -7.808 52 HA SER 8 HA SER 8 5.441 5.796 -7.235 53 1HB SER 8 2HB SER 8 4.381 3.031 -8.026 54 2HB SER 8 1HB SER 8 3.422 4.140 -7.031 55 HG SER 8 HG SER 8 3.014 5.205 -8.758 56 H GLY 9 H GLY 9 4.313 5.385 -5.159 57 1HA GLY 9 2HA GLY 9 4.670 3.450 -3.254 58 2HA GLY 9 1HA GLY 9 6.201 4.335 -3.180 59 H TYR 10 H TYR 10 2.709 4.884 -3.284 60 HA TYR 10 HA TYR 10 2.777 6.633 -0.954 61 1HB TYR 10 2HB TYR 10 1.868 8.650 -2.187 62 2HB TYR 10 1HB TYR 10 3.502 8.255 -2.688 63 HD1 TYR 10 HD1 TYR 10 3.920 7.228 -4.903 64 HD2 TYR 10 HD2 TYR 10 -0.036 8.243 -3.695 65 HE1 TYR 10 HE1 TYR 10 3.145 6.963 -7.211 66 HE2 TYR 10 HE2 TYR 10 -0.805 7.981 -6.001 67 HH TYR 10 HH TYR 10 0.176 6.489 -8.109 68 H GLU 11 H GLU 11 0.604 7.615 -0.574 69 HA GLU 11 HA GLU 11 -1.450 5.532 -0.868 70 1HB GLU 11 2HB GLU 11 -1.116 6.575 1.324 71 2HB GLU 11 1HB GLU 11 -1.389 8.169 0.657 72 1HG GLU 11 2HG GLU 11 -3.585 6.132 0.242 73 2HG GLU 11 1HG GLU 11 -3.358 6.720 1.875 74 H VAL 12 H VAL 12 -2.846 5.553 -2.549 75 HA VAL 12 HA VAL 12 -3.505 8.090 -3.900 76 HB VAL 12 HB VAL 12 -2.604 6.845 -5.661 77 1HG1 VAL 12 1HG1 VAL 12 -1.821 4.989 -4.046 78 2HG1 VAL 12 3HG1 VAL 12 -3.340 4.191 -4.444 79 3HG1 VAL 12 2HG1 VAL 12 -2.159 4.523 -5.696 80 1HG2 VAL 12 3HG2 VAL 12 -5.039 6.785 -6.187 81 2HG2 VAL 12 2HG2 VAL 12 -4.125 5.450 -6.864 82 3HG2 VAL 12 1HG2 VAL 12 -5.098 5.188 -5.433 83 H HIS 13 H HIS 13 -5.690 7.773 -4.862 84 HA HIS 13 HA HIS 13 -7.626 7.218 -2.713 85 1HB HIS 13 2HB HIS 13 -7.905 8.455 -5.486 86 2HB HIS 13 1HB HIS 13 -9.265 8.252 -4.384 87 HD1 HIS 13 HD1 HIS 13 -9.594 10.355 -3.122 88 HD2 HIS 13 HD2 HIS 13 -5.610 9.793 -3.807 89 HE1 HIS 13 HE1 HIS 13 -8.432 12.261 -2.068 90 H HIS 14 H HIS 14 -6.250 5.026 -4.049 91 HA HIS 14 HA HIS 14 -8.547 3.269 -4.571 92 1HB HIS 14 2HB HIS 14 -6.266 3.585 -6.579 93 2HB HIS 14 1HB HIS 14 -7.516 2.375 -6.694 94 HD1 HIS 14 HD1 HIS 14 -10.028 3.472 -6.944 95 HD2 HIS 14 HD2 HIS 14 -6.855 5.887 -7.629 96 HE1 HIS 14 HE1 HIS 14 -10.924 5.411 -8.187 97 H GLN 15 H GLN 15 -8.100 1.814 -2.985 98 HA GLN 15 HA GLN 15 -5.562 1.309 -1.858 99 1HB GLN 15 2HB GLN 15 -8.248 0.265 -1.567 100 2HB GLN 15 1HB GLN 15 -7.164 -1.103 -1.646 101 1HG GLN 15 2HG GLN 15 -6.585 1.265 0.186 102 2HG GLN 15 1HG GLN 15 -7.598 -0.075 0.693 103 1HE2 GLN 15 2HE2 GLN 15 -4.801 -1.980 1.589 104 2HE2 GLN 15 1HE2 GLN 15 -6.422 -1.568 1.871 105 H LYS 16 H LYS 16 -6.743 0.370 -4.872 106 HA LYS 16 HA LYS 16 -5.271 -2.082 -5.208 107 1HB LYS 16 2HB LYS 16 -7.386 -0.781 -6.527 108 2HB LYS 16 1HB LYS 16 -6.070 -0.545 -7.651 109 1HG LYS 16 2HG LYS 16 -7.053 -3.204 -6.547 110 2HG LYS 16 1HG LYS 16 -7.246 -2.613 -8.188 111 1HD LYS 16 2HD LYS 16 -4.621 -2.399 -8.145 112 2HD LYS 16 1HD LYS 16 -4.724 -3.483 -6.769 113 1HE LYS 16 2HE LYS 16 -4.410 -4.871 -8.756 114 2HE LYS 16 1HE LYS 16 -6.074 -5.088 -8.235 115 1HZ LYS 16 2HZ LYS 16 -5.961 -2.887 -9.959 116 2HZ LYS 16 1HZ LYS 16 -5.138 -4.178 -10.693 117 3HZ LYS 16 3HZ LYS 16 -6.747 -4.374 -10.187 118 H LEU 17 H LEU 17 -5.034 1.160 -6.507 119 HA LEU 17 HA LEU 17 -2.442 0.889 -7.673 120 1HB LEU 17 2HB LEU 17 -3.843 3.339 -6.532 121 2HB LEU 17 1HB LEU 17 -2.406 3.424 -7.530 122 HG LEU 17 HG LEU 17 -5.252 3.128 -8.314 123 1HD1 LEU 17 1HD1 LEU 17 -3.814 5.009 -9.024 124 2HD1 LEU 17 3HD1 LEU 17 -2.759 3.895 -9.877 125 3HD1 LEU 17 2HD1 LEU 17 -4.415 4.125 -10.413 126 1HD2 LEU 17 2HD2 LEU 17 -3.249 1.316 -9.706 127 2HD2 LEU 17 1HD2 LEU 17 -4.710 0.815 -8.861 128 3HD2 LEU 17 3HD2 LEU 17 -4.832 1.747 -10.335 129 H VAL 18 H VAL 18 -3.510 1.766 -4.431 130 HA VAL 18 HA VAL 18 -1.104 2.600 -3.268 131 HB VAL 18 HB VAL 18 -3.537 1.111 -2.220 132 1HG1 VAL 18 1HG1 VAL 18 -1.035 1.771 -0.682 133 2HG1 VAL 18 3HG1 VAL 18 -2.601 1.727 0.122 134 3HG1 VAL 18 2HG1 VAL 18 -2.001 0.295 -0.686 135 1HG2 VAL 18 3HG2 VAL 18 -2.465 3.925 -1.893 136 2HG2 VAL 18 2HG2 VAL 18 -3.978 3.444 -2.652 137 3HG2 VAL 18 1HG2 VAL 18 -3.790 3.313 -0.922 138 H PHE 19 H PHE 19 -2.421 -0.700 -3.421 139 HA PHE 19 HA PHE 19 -0.259 -2.085 -2.256 140 1HB PHE 19 2HB PHE 19 -2.131 -2.994 -4.487 141 2HB PHE 19 1HB PHE 19 -1.070 -4.073 -3.605 142 HD1 PHE 19 HD2 PHE 19 -1.449 -2.939 -0.772 143 HD2 PHE 19 HD1 PHE 19 -4.248 -3.806 -3.878 144 HE1 PHE 19 HE2 PHE 19 -3.203 -3.267 0.893 145 HE2 PHE 19 HE1 PHE 19 -5.998 -4.135 -2.196 146 HZ PHE 19 HZ PHE 19 -5.481 -3.867 0.192 147 H PHE 20 H PHE 20 -0.835 -1.375 -5.641 148 HA PHE 20 HA PHE 20 1.494 -2.563 -6.714 149 1HB PHE 20 2HB PHE 20 0.140 -1.895 -8.461 150 2HB PHE 20 1HB PHE 20 -0.545 -0.562 -7.563 151 HD1 PHE 20 HD1 PHE 20 2.478 -1.595 -9.491 152 HD2 PHE 20 HD2 PHE 20 0.188 1.666 -7.979 153 HE1 PHE 20 HE1 PHE 20 3.843 -0.034 -10.777 154 HE2 PHE 20 HE2 PHE 20 1.548 3.226 -9.257 155 HZ PHE 20 HZ PHE 20 3.391 2.392 -10.674 156 H ALA 21 H ALA 21 0.984 0.802 -5.773 157 HA ALA 21 HA ALA 21 3.567 1.825 -6.148 158 1HB ALA 21 1HB ALA 21 1.328 3.019 -5.450 159 2HB ALA 21 3HB ALA 21 1.801 2.649 -3.799 160 3HB ALA 21 2HB ALA 21 2.814 3.674 -4.798 161 H GLU 22 H GLU 22 2.289 0.276 -3.251 162 HA GLU 22 HA GLU 22 4.580 0.591 -1.615 163 1HB GLU 22 2HB GLU 22 2.436 -1.570 -1.735 164 2HB GLU 22 1HB GLU 22 3.709 -1.628 -0.532 165 1HG GLU 22 2HG GLU 22 3.029 0.453 0.455 166 2HG GLU 22 1HG GLU 22 1.961 0.841 -0.884 167 H ASP 23 H ASP 23 3.714 -2.131 -3.695 168 HA ASP 23 HA ASP 23 5.971 -3.755 -3.364 169 1HB ASP 23 2HB ASP 23 3.835 -4.138 -4.858 170 2HB ASP 23 1HB ASP 23 4.711 -3.285 -6.092 171 H VAL 24 H VAL 24 5.419 -1.273 -5.705 172 HA VAL 24 HA VAL 24 7.871 -1.187 -7.042 173 HB VAL 24 HB VAL 24 5.952 1.085 -6.399 174 1HG1 VAL 24 1HG1 VAL 24 7.973 0.743 -8.602 175 2HG1 VAL 24 3HG1 VAL 24 6.695 1.952 -8.566 176 3HG1 VAL 24 2HG1 VAL 24 7.950 1.970 -7.333 177 1HG2 VAL 24 3HG2 VAL 24 5.308 -1.299 -7.681 178 2HG2 VAL 24 2HG2 VAL 24 4.482 0.233 -7.871 179 3HG2 VAL 24 1HG2 VAL 24 5.716 -0.254 -9.019 180 H GLY 25 H GLY 25 6.822 0.712 -4.310 181 1HA GLY 25 2HA GLY 25 9.104 2.277 -3.833 182 2HA GLY 25 1HA GLY 25 7.950 1.803 -2.588 183 H SER 26 H SER 26 8.230 -0.755 -2.212 184 HA SER 26 HA SER 26 10.595 -1.090 -0.706 185 1HB SER 26 2HB SER 26 9.995 -3.717 -1.123 186 2HB SER 26 1HB SER 26 8.957 -2.707 -0.115 187 HG SER 26 HG SER 26 8.423 -3.848 -2.479 188 H ASN 27 H ASN 27 9.876 -2.272 -3.951 189 HA ASN 27 HA ASN 27 12.300 -3.564 -4.499 190 1HB ASN 27 2HB ASN 27 10.130 -2.241 -6.118 191 2HB ASN 27 1HB ASN 27 11.628 -2.528 -6.965 192 1HD2 ASN 27 1HD2 ASN 27 8.684 -3.957 -6.092 193 2HD2 ASN 27 2HD2 ASN 27 9.093 -5.577 -6.377 194 H LYS 28 H LYS 28 11.466 -0.283 -5.427 195 HA LYS 28 HA LYS 28 13.961 0.579 -6.400 196 1HB LYS 28 2HB LYS 28 11.713 1.996 -4.924 197 2HB LYS 28 1HB LYS 28 13.070 2.892 -5.587 198 1HG LYS 28 2HG LYS 28 11.530 0.953 -7.352 199 2HG LYS 28 1HG LYS 28 10.849 2.529 -7.016 200 1HD LYS 28 2HD LYS 28 12.627 3.688 -8.081 201 2HD LYS 28 1HD LYS 28 13.716 2.315 -7.987 202 1HE LYS 28 2HE LYS 28 12.878 2.644 -10.300 203 2HE LYS 28 1HE LYS 28 12.355 1.093 -9.664 204 1HZ LYS 28 2HZ LYS 28 10.447 3.033 -8.990 205 2HZ LYS 28 1HZ LYS 28 10.793 3.173 -10.646 206 3HZ LYS 28 3HZ LYS 28 10.278 1.687 -10.010 207 H GLY 29 H GLY 29 12.769 0.606 -3.049 208 1HA GLY 29 2HA GLY 29 14.963 1.839 -1.787 209 2HA GLY 29 1HA GLY 29 13.929 0.630 -1.025 210 H ALA 30 H ALA 30 14.378 -1.642 -2.252 211 HA ALA 30 HA ALA 30 16.888 -2.556 -1.286 212 1HB ALA 30 3HB ALA 30 14.905 -4.039 -1.798 213 2HB ALA 30 2HB ALA 30 15.193 -3.804 -3.513 214 3HB ALA 30 1HB ALA 30 16.379 -4.650 -2.531 215 H ILE 31 H ILE 31 15.920 -1.752 -4.558 216 HA ILE 31 HA ILE 31 18.231 -2.333 -5.980 217 HB ILE 31 HB ILE 31 15.917 -0.377 -6.186 218 1HG1 ILE 31 2HG1 ILE 31 16.776 -2.748 -7.858 219 2HG1 ILE 31 1HG1 ILE 31 15.578 -2.778 -6.593 220 1HG2 ILE 31 1HG2 ILE 31 18.097 -0.475 -8.284 221 2HG2 ILE 31 3HG2 ILE 31 16.545 0.343 -8.436 222 3HG2 ILE 31 2HG2 ILE 31 17.702 0.899 -7.251 223 1HD1 ILE 31 2HD1 ILE 31 14.308 -0.957 -7.937 224 2HD1 ILE 31 1HD1 ILE 31 15.366 -1.396 -9.269 225 3HD1 ILE 31 3HD1 ILE 31 14.289 -2.594 -8.568 226 H ILE 32 H ILE 32 17.385 0.773 -4.491 227 HA ILE 32 HA ILE 32 19.814 2.107 -5.033 228 HB ILE 32 HB ILE 32 17.953 2.382 -2.610 229 1HG1 ILE 32 2HG1 ILE 32 17.996 4.168 -5.070 230 2HG1 ILE 32 1HG1 ILE 32 17.070 2.698 -5.090 231 1HG2 ILE 32 1HG2 ILE 32 20.085 4.277 -3.703 232 2HG2 ILE 32 3HG2 ILE 32 18.885 4.746 -2.510 233 3HG2 ILE 32 2HG2 ILE 32 20.067 3.515 -2.121 234 1HD1 ILE 32 2HD1 ILE 32 15.937 3.499 -2.926 235 2HD1 ILE 32 1HD1 ILE 32 16.688 5.058 -3.227 236 3HD1 ILE 32 3HD1 ILE 32 15.543 4.396 -4.380 237 H GLY 33 H GLY 33 18.886 0.198 -2.217 238 1HA GLY 33 2HA GLY 33 21.255 0.397 -0.707 239 2HA GLY 33 1HA GLY 33 20.206 -1.023 -0.695 240 H LEU 34 H LEU 34 20.443 -1.985 -3.206 241 HA LEU 34 HA LEU 34 22.880 -3.417 -3.170 242 1HB LEU 34 2HB LEU 34 20.878 -2.886 -5.413 243 2HB LEU 34 1HB LEU 34 22.229 -3.976 -5.626 244 HG LEU 34 HG LEU 34 20.372 -4.355 -3.250 245 1HD1 LEU 34 3HD1 LEU 34 19.873 -5.223 -6.125 246 2HD1 LEU 34 2HD1 LEU 34 19.097 -5.995 -4.749 247 3HD1 LEU 34 1HD1 LEU 34 18.802 -4.300 -5.081 248 1HD2 LEU 34 2HD2 LEU 34 22.056 -6.256 -4.949 249 2HD2 LEU 34 1HD2 LEU 34 22.474 -5.677 -3.345 250 3HD2 LEU 34 3HD2 LEU 34 21.089 -6.730 -3.564 251 H MET 35 H MET 35 21.953 -0.644 -5.179 252 HA MET 35 HA MET 35 24.311 -0.398 -6.693 253 1HB MET 35 2HB MET 35 22.424 1.726 -5.580 254 2HB MET 35 1HB MET 35 23.757 2.143 -6.634 255 1HG MET 35 2HG MET 35 21.617 0.113 -7.332 256 2HG MET 35 1HG MET 35 21.541 1.790 -7.788 257 1HE MET 35 1HE MET 35 22.833 2.957 -9.435 258 2HE MET 35 3HE MET 35 24.452 2.551 -8.868 259 3HE MET 35 2HE MET 35 24.015 2.278 -10.553 260 H VAL 36 H VAL 36 23.539 1.135 -3.657 261 HA VAL 36 HA VAL 36 25.958 2.420 -3.063 262 HB VAL 36 HB VAL 36 23.833 1.182 -1.230 263 1HG1 VAL 36 2HG1 VAL 36 26.185 2.992 -0.517 264 2HG1 VAL 36 1HG1 VAL 36 24.785 2.778 0.521 265 3HG1 VAL 36 3HG1 VAL 36 25.821 1.412 0.159 266 1HG2 VAL 36 3HG2 VAL 36 23.217 3.100 -2.819 267 2HG2 VAL 36 2HG2 VAL 36 22.930 3.411 -1.118 268 3HG2 VAL 36 1HG2 VAL 36 24.333 4.104 -1.913 269 H GLY 37 H GLY 37 24.922 -0.796 -1.999 270 1HA GLY 37 2HA GLY 37 27.767 -1.533 -1.414 271 2HA GLY 37 1HA GLY 37 26.355 -2.270 -0.661 272 H GLY 38 H GLY 38 27.536 -1.631 -3.946 273 1HA GLY 38 2HA GLY 38 27.504 -4.477 -4.641 274 2HA GLY 38 1HA GLY 38 26.260 -3.532 -5.456 275 H VAL 39 H VAL 39 27.703 -1.138 -5.784 276 HA VAL 39 HA VAL 39 29.393 -1.875 -8.050 277 HB VAL 39 HB VAL 39 28.646 0.913 -7.003 278 1HG1 VAL 39 1HG1 VAL 39 29.844 -0.128 -9.592 279 2HG1 VAL 39 3HG1 VAL 39 28.875 1.334 -9.620 280 3HG1 VAL 39 2HG1 VAL 39 30.325 1.270 -8.644 281 1HG2 VAL 39 1HG2 VAL 39 26.594 -0.488 -7.485 282 2HG2 VAL 39 3HG2 VAL 39 26.757 0.861 -8.592 283 3HG2 VAL 39 2HG2 VAL 39 27.194 -0.760 -9.109 284 H VAL 40 H VAL 40 30.229 -2.463 -5.375 285 HA VAL 40 HA VAL 40 32.279 -0.711 -4.426 286 HB VAL 40 HB VAL 40 31.959 -3.730 -4.035 287 1HG1 VAL 40 2HG1 VAL 40 33.548 -1.646 -2.470 288 2HG1 VAL 40 1HG1 VAL 40 33.236 -3.275 -1.892 289 3HG1 VAL 40 3HG1 VAL 40 34.197 -3.029 -3.337 290 1HG2 VAL 40 1HG2 VAL 40 30.883 -1.364 -2.435 291 2HG2 VAL 40 3HG2 VAL 40 29.931 -2.549 -3.317 292 3HG2 VAL 40 2HG2 VAL 40 30.824 -3.032 -1.887 No H/Q in entry = 292 Start of MODEL 3 1 1H ASP 1 2H ASP 1 -22.287 -19.450 15.913 2 2H ASP 1 1H ASP 1 -21.404 -20.546 16.862 3 3H ASP 1 3H ASP 1 -21.215 -18.876 17.100 4 HA ASP 1 HA ASP 1 -19.595 -18.801 15.642 5 1HB ASP 1 2HB ASP 1 -20.230 -21.758 15.192 6 2HB ASP 1 1HB ASP 1 -18.769 -20.961 14.628 7 H ALA 2 H ALA 2 -19.221 -18.308 13.518 8 HA ALA 2 HA ALA 2 -20.930 -19.181 11.340 9 1HB ALA 2 1HB ALA 2 -21.160 -16.317 12.380 10 2HB ALA 2 3HB ALA 2 -21.808 -16.861 10.839 11 3HB ALA 2 2HB ALA 2 -22.449 -17.509 12.339 12 H GLU 3 H GLU 3 -20.093 -18.633 9.367 13 HA GLU 3 HA GLU 3 -17.279 -18.195 9.186 14 1HB GLU 3 2HB GLU 3 -19.368 -17.813 6.994 15 2HB GLU 3 1HB GLU 3 -17.646 -18.060 6.752 16 1HG GLU 3 2HG GLU 3 -17.817 -20.321 7.802 17 2HG GLU 3 1HG GLU 3 -19.543 -20.079 8.041 18 H PHE 4 H PHE 4 -20.027 -16.106 8.736 19 HA PHE 4 HA PHE 4 -20.332 -13.834 8.655 20 1HB PHE 4 2HB PHE 4 -18.953 -14.011 10.828 21 2HB PHE 4 1HB PHE 4 -17.542 -13.543 9.892 22 HD1 PHE 4 HD1 PHE 4 -17.448 -11.287 8.814 23 HD2 PHE 4 HD2 PHE 4 -20.734 -12.414 11.289 24 HE1 PHE 4 HE1 PHE 4 -18.144 -8.942 8.962 25 HE2 PHE 4 HE2 PHE 4 -21.423 -10.065 11.434 26 HZ PHE 4 HZ PHE 4 -20.132 -8.324 10.271 27 H ARG 5 H ARG 5 -20.392 -13.415 6.572 28 HA ARG 5 HA ARG 5 -17.936 -12.325 5.305 29 1HB ARG 5 2HB ARG 5 -18.908 -14.803 4.629 30 2HB ARG 5 1HB ARG 5 -19.847 -13.826 3.524 31 1HG ARG 5 2HG ARG 5 -17.912 -12.967 2.426 32 2HG ARG 5 1HG ARG 5 -16.839 -13.422 3.734 33 1HD ARG 5 2HD ARG 5 -18.306 -15.390 1.925 34 2HD ARG 5 1HD ARG 5 -16.595 -14.979 1.811 35 HE ARG 5 HE ARG 5 -16.870 -15.778 4.433 36 1HH1 ARG 5 1HH1 ARG 5 -17.470 -18.803 1.929 37 2HH1 ARG 5 2HH1 ARG 5 -17.680 -17.180 1.365 38 1HH2 ARG 5 1HH2 ARG 5 -16.602 -17.816 5.162 39 2HH2 ARG 5 2HH2 ARG 5 -16.853 -19.171 4.114 40 H HIS 6 H HIS 6 -20.268 -11.190 6.581 41 HA HIS 6 HA HIS 6 -21.755 -9.862 4.427 42 1HB HIS 6 2HB HIS 6 -22.694 -10.653 6.761 43 2HB HIS 6 1HB HIS 6 -21.967 -9.187 7.391 44 HD1 HIS 6 HD1 HIS 6 -25.003 -9.499 7.311 45 HD2 HIS 6 HD2 HIS 6 -22.952 -7.610 4.327 46 HE1 HIS 6 HE1 HIS 6 -26.619 -8.017 6.185 47 H ASP 7 H ASP 7 -19.078 -9.440 4.317 48 HA ASP 7 HA ASP 7 -18.233 -6.971 5.543 49 1HB ASP 7 2HB ASP 7 -16.389 -7.350 3.589 50 2HB ASP 7 1HB ASP 7 -16.371 -8.301 5.058 51 H SER 8 H SER 8 -20.027 -5.696 4.930 52 HA SER 8 HA SER 8 -19.690 -4.368 2.321 53 1HB SER 8 2HB SER 8 -22.381 -5.400 3.378 54 2HB SER 8 1HB SER 8 -22.179 -4.397 1.932 55 HG SER 8 HG SER 8 -21.594 -6.118 0.918 56 H GLY 9 H GLY 9 -19.761 -2.245 2.511 57 1HA GLY 9 2HA GLY 9 -21.295 -0.451 3.771 58 2HA GLY 9 1HA GLY 9 -20.350 -1.032 5.147 59 H TYR 10 H TYR 10 -17.917 -1.328 4.365 60 HA TYR 10 HA TYR 10 -16.925 1.362 3.937 61 1HB TYR 10 2HB TYR 10 -15.710 -0.145 5.441 62 2HB TYR 10 1HB TYR 10 -15.519 -1.336 4.166 63 HD1 TYR 10 HD2 TYR 10 -14.699 2.252 4.920 64 HD2 TYR 10 HD1 TYR 10 -13.526 -1.304 2.888 65 HE1 TYR 10 HE2 TYR 10 -12.610 3.328 4.238 66 HE2 TYR 10 HE1 TYR 10 -11.440 -0.225 2.211 67 HH TYR 10 HH TYR 10 -10.703 2.301 1.839 68 H GLU 11 H GLU 11 -15.493 2.000 2.318 69 HA GLU 11 HA GLU 11 -15.571 0.557 -0.286 70 1HB GLU 11 2HB GLU 11 -17.309 2.541 0.046 71 2HB GLU 11 1HB GLU 11 -15.912 3.582 -0.106 72 1HG GLU 11 2HG GLU 11 -16.606 1.442 -2.176 73 2HG GLU 11 1HG GLU 11 -17.210 3.085 -2.275 74 H VAL 12 H VAL 12 -13.549 0.430 -1.102 75 HA VAL 12 HA VAL 12 -11.296 1.333 0.314 76 HB VAL 12 HB VAL 12 -9.999 0.582 -1.684 77 1HG1 VAL 12 3HG1 VAL 12 -10.979 -1.037 0.038 78 2HG1 VAL 12 2HG1 VAL 12 -12.257 -1.366 -1.120 79 3HG1 VAL 12 1HG1 VAL 12 -10.586 -1.734 -1.523 80 1HG2 VAL 12 3HG2 VAL 12 -11.652 1.407 -3.426 81 2HG2 VAL 12 2HG2 VAL 12 -11.099 -0.234 -3.686 82 3HG2 VAL 12 1HG2 VAL 12 -12.691 0.053 -3.008 83 H HIS 13 H HIS 13 -9.623 2.508 -0.452 84 HA HIS 13 HA HIS 13 -10.365 5.080 -1.827 85 1HB HIS 13 2HB HIS 13 -8.465 4.525 0.498 86 2HB HIS 13 1HB HIS 13 -8.426 6.035 -0.406 87 HD1 HIS 13 HD1 HIS 13 -9.776 7.720 0.807 88 HD2 HIS 13 HD2 HIS 13 -11.478 4.040 1.243 89 HE1 HIS 13 HE1 HIS 13 -11.808 8.052 2.166 90 H HIS 14 H HIS 14 -9.868 3.495 -3.591 91 HA HIS 14 HA HIS 14 -8.559 2.750 -5.342 92 1HB HIS 14 2HB HIS 14 -6.635 4.934 -4.545 93 2HB HIS 14 1HB HIS 14 -7.044 4.437 -6.189 94 HD1 HIS 14 HD1 HIS 14 -7.436 7.306 -4.634 95 HD2 HIS 14 HD2 HIS 14 -10.368 4.754 -5.874 96 HE1 HIS 14 HE1 HIS 14 -9.487 8.656 -4.843 97 H GLN 15 H GLN 15 -8.136 1.646 -2.754 98 HA GLN 15 HA GLN 15 -5.533 1.225 -1.900 99 1HB GLN 15 2HB GLN 15 -7.994 -0.525 -1.959 100 2HB GLN 15 1HB GLN 15 -6.494 -1.166 -1.316 101 1HG GLN 15 2HG GLN 15 -6.357 0.513 0.394 102 2HG GLN 15 1HG GLN 15 -7.578 1.516 -0.376 103 1HE2 GLN 15 2HE2 GLN 15 -9.072 -1.937 1.263 104 2HE2 GLN 15 1HE2 GLN 15 -7.699 -2.024 0.270 105 H LYS 16 H LYS 16 -7.061 -0.156 -4.694 106 HA LYS 16 HA LYS 16 -5.304 -2.266 -5.301 107 1HB LYS 16 2HB LYS 16 -5.926 -1.771 -7.739 108 2HB LYS 16 1HB LYS 16 -7.265 -2.015 -6.648 109 1HG LYS 16 2HG LYS 16 -8.126 -0.057 -7.402 110 2HG LYS 16 1HG LYS 16 -6.894 0.769 -6.489 111 1HD LYS 16 2HD LYS 16 -6.487 1.654 -8.598 112 2HD LYS 16 1HD LYS 16 -5.382 0.296 -8.639 113 1HE LYS 16 2HE LYS 16 -7.251 -1.071 -9.730 114 2HE LYS 16 1HE LYS 16 -8.173 0.422 -9.850 115 1HZ LYS 16 2HZ LYS 16 -5.598 0.899 -10.822 116 2HZ LYS 16 1HZ LYS 16 -6.178 -0.523 -11.546 117 3HZ LYS 16 3HZ LYS 16 -7.071 0.917 -11.666 118 H LEU 17 H LEU 17 -5.043 1.100 -6.373 119 HA LEU 17 HA LEU 17 -2.453 0.740 -7.584 120 1HB LEU 17 2HB LEU 17 -2.648 2.966 -8.205 121 2HB LEU 17 1HB LEU 17 -4.322 2.625 -7.867 122 HG LEU 17 HG LEU 17 -3.833 3.536 -5.463 123 1HD1 LEU 17 3HD1 LEU 17 -1.210 3.919 -6.749 124 2HD1 LEU 17 2HD1 LEU 17 -1.858 5.461 -6.233 125 3HD1 LEU 17 1HD1 LEU 17 -1.653 4.168 -5.073 126 1HD2 LEU 17 3HD2 LEU 17 -5.169 4.670 -7.298 127 2HD2 LEU 17 2HD2 LEU 17 -4.379 5.786 -6.197 128 3HD2 LEU 17 1HD2 LEU 17 -3.697 5.489 -7.790 129 H VAL 18 H VAL 18 -3.540 1.745 -4.364 130 HA VAL 18 HA VAL 18 -1.106 2.677 -3.306 131 HB VAL 18 HB VAL 18 -3.317 1.050 -1.941 132 1HG1 VAL 18 2HG1 VAL 18 -0.814 2.136 -0.900 133 2HG1 VAL 18 1HG1 VAL 18 -2.210 2.816 -0.079 134 3HG1 VAL 18 3HG1 VAL 18 -1.998 1.077 -0.143 135 1HG2 VAL 18 3HG2 VAL 18 -4.051 3.207 -3.080 136 2HG2 VAL 18 2HG2 VAL 18 -4.268 3.234 -1.342 137 3HG2 VAL 18 1HG2 VAL 18 -2.910 4.074 -2.073 138 H PHE 19 H PHE 19 -2.370 -0.627 -3.389 139 HA PHE 19 HA PHE 19 -0.181 -1.990 -2.218 140 1HB PHE 19 2HB PHE 19 -1.944 -3.029 -4.484 141 2HB PHE 19 1HB PHE 19 -1.035 -4.010 -3.351 142 HD1 PHE 19 HD2 PHE 19 -1.689 -2.484 -0.767 143 HD2 PHE 19 HD1 PHE 19 -4.154 -3.731 -4.019 144 HE1 PHE 19 HE2 PHE 19 -3.628 -2.535 0.718 145 HE2 PHE 19 HE1 PHE 19 -6.092 -3.779 -2.521 146 HZ PHE 19 HZ PHE 19 -5.835 -3.183 -0.149 147 H PHE 20 H PHE 20 -0.845 -1.301 -5.601 148 HA PHE 20 HA PHE 20 1.454 -2.425 -6.764 149 1HB PHE 20 2HB PHE 20 0.167 -1.659 -8.511 150 2HB PHE 20 1HB PHE 20 -0.633 -0.478 -7.511 151 HD1 PHE 20 HD2 PHE 20 2.613 -1.038 -9.298 152 HD2 PHE 20 HD1 PHE 20 -0.234 1.835 -7.940 153 HE1 PHE 20 HE2 PHE 20 3.829 0.733 -10.456 154 HE2 PHE 20 HE1 PHE 20 0.983 3.592 -9.088 155 HZ PHE 20 HZ PHE 20 3.028 3.060 -10.361 156 H ALA 21 H ALA 21 1.013 0.913 -5.700 157 HA ALA 21 HA ALA 21 3.617 1.895 -6.083 158 1HB ALA 21 1HB ALA 21 1.448 3.142 -5.357 159 2HB ALA 21 3HB ALA 21 1.889 2.710 -3.713 160 3HB ALA 21 2HB ALA 21 2.958 3.719 -4.674 161 H GLU 22 H GLU 22 2.311 0.355 -3.196 162 HA GLU 22 HA GLU 22 4.626 0.561 -1.571 163 1HB GLU 22 2HB GLU 22 2.433 -1.573 -1.688 164 2HB GLU 22 1HB GLU 22 3.670 -1.579 -0.446 165 1HG GLU 22 2HG GLU 22 2.929 0.494 0.483 166 2HG GLU 22 1HG GLU 22 1.979 0.901 -0.936 167 H ASP 23 H ASP 23 3.654 -2.050 -3.752 168 HA ASP 23 HA ASP 23 5.852 -3.763 -3.439 169 1HB ASP 23 2HB ASP 23 3.685 -3.981 -4.968 170 2HB ASP 23 1HB ASP 23 4.672 -3.220 -6.180 171 H VAL 24 H VAL 24 5.384 -1.223 -5.751 172 HA VAL 24 HA VAL 24 7.799 -1.162 -7.122 173 HB VAL 24 HB VAL 24 5.978 1.141 -6.271 174 1HG1 VAL 24 3HG1 VAL 24 8.033 0.991 -8.449 175 2HG1 VAL 24 2HG1 VAL 24 6.688 2.132 -8.462 176 3HG1 VAL 24 1HG1 VAL 24 7.859 2.186 -7.157 177 1HG2 VAL 24 3HG2 VAL 24 5.275 -1.113 -7.726 178 2HG2 VAL 24 2HG2 VAL 24 4.484 0.448 -7.793 179 3HG2 VAL 24 1HG2 VAL 24 5.700 0.021 -8.989 180 H GLY 25 H GLY 25 6.931 0.617 -4.254 181 1HA GLY 25 2HA GLY 25 9.368 1.943 -3.693 182 2HA GLY 25 1HA GLY 25 8.183 1.492 -2.469 183 H SER 26 H SER 26 8.191 -1.104 -2.350 184 HA SER 26 HA SER 26 10.401 -1.885 -0.829 185 1HB SER 26 2HB SER 26 8.664 -3.798 -2.484 186 2HB SER 26 1HB SER 26 9.519 -4.174 -0.981 187 HG SER 26 HG SER 26 7.143 -2.995 -1.318 188 H ASN 27 H ASN 27 9.760 -2.688 -4.179 189 HA ASN 27 HA ASN 27 12.086 -4.110 -4.767 190 1HB ASN 27 2HB ASN 27 10.146 -2.435 -6.403 191 2HB ASN 27 1HB ASN 27 11.526 -3.152 -7.196 192 1HD2 ASN 27 2HD2 ASN 27 8.789 -5.741 -5.514 193 2HD2 ASN 27 1HD2 ASN 27 9.164 -4.297 -4.705 194 H LYS 28 H LYS 28 11.630 -0.695 -5.640 195 HA LYS 28 HA LYS 28 14.329 -0.284 -6.465 196 1HB LYS 28 2HB LYS 28 13.901 2.143 -6.083 197 2HB LYS 28 1HB LYS 28 12.567 1.374 -6.916 198 1HG LYS 28 2HG LYS 28 11.309 1.233 -4.788 199 2HG LYS 28 1HG LYS 28 12.623 2.020 -3.935 200 1HD LYS 28 2HD LYS 28 11.183 3.819 -4.388 201 2HD LYS 28 1HD LYS 28 12.316 3.937 -5.719 202 1HE LYS 28 2HE LYS 28 10.735 2.769 -7.214 203 2HE LYS 28 1HE LYS 28 9.648 2.462 -5.868 204 1HZ LYS 28 3HZ LYS 28 10.181 5.198 -5.945 205 2HZ LYS 28 2HZ LYS 28 9.765 4.698 -7.513 206 3HZ LYS 28 1HZ LYS 28 8.711 4.391 -6.217 207 H GLY 29 H GLY 29 12.879 -0.133 -3.217 208 1HA GLY 29 2HA GLY 29 15.075 0.918 -1.796 209 2HA GLY 29 1HA GLY 29 13.879 -0.198 -1.124 210 H ALA 30 H ALA 30 14.210 -2.510 -2.291 211 HA ALA 30 HA ALA 30 16.554 -3.644 -1.172 212 1HB ALA 30 2HB ALA 30 14.523 -4.965 -1.784 213 2HB ALA 30 1HB ALA 30 14.863 -4.708 -3.486 214 3HB ALA 30 3HB ALA 30 15.958 -5.675 -2.508 215 H ILE 31 H ILE 31 15.888 -2.739 -4.496 216 HA ILE 31 HA ILE 31 18.256 -3.554 -5.723 217 HB ILE 31 HB ILE 31 16.138 -1.408 -6.142 218 1HG1 ILE 31 2HG1 ILE 31 16.874 -3.901 -7.703 219 2HG1 ILE 31 1HG1 ILE 31 15.622 -3.804 -6.496 220 1HG2 ILE 31 1HG2 ILE 31 18.453 -1.792 -8.058 221 2HG2 ILE 31 3HG2 ILE 31 16.989 -0.874 -8.390 222 3HG2 ILE 31 2HG2 ILE 31 18.075 -0.340 -7.131 223 1HD1 ILE 31 3HD1 ILE 31 14.601 -1.889 -7.956 224 2HD1 ILE 31 2HD1 ILE 31 15.629 -2.528 -9.231 225 3HD1 ILE 31 1HD1 ILE 31 14.406 -3.546 -8.493 226 H ILE 32 H ILE 32 17.538 -0.319 -4.432 227 HA ILE 32 HA ILE 32 20.129 0.743 -4.780 228 HB ILE 32 HB ILE 32 18.069 1.327 -2.582 229 1HG1 ILE 32 2HG1 ILE 32 18.533 2.973 -5.095 230 2HG1 ILE 32 1HG1 ILE 32 17.494 1.579 -5.165 231 1HG2 ILE 32 1HG2 ILE 32 20.499 2.918 -3.526 232 2HG2 ILE 32 3HG2 ILE 32 19.227 3.613 -2.537 233 3HG2 ILE 32 2HG2 ILE 32 20.201 2.300 -1.910 234 1HD1 ILE 32 2HD1 ILE 32 16.169 2.545 -3.213 235 2HD1 ILE 32 1HD1 ILE 32 17.110 4.018 -3.398 236 3HD1 ILE 32 3HD1 ILE 32 16.073 3.470 -4.702 237 H GLY 33 H GLY 33 18.759 -1.109 -2.139 238 1HA GLY 33 2HA GLY 33 20.863 -0.991 -0.289 239 2HA GLY 33 1HA GLY 33 19.775 -2.367 -0.459 240 H LEU 34 H LEU 34 20.391 -3.480 -2.821 241 HA LEU 34 HA LEU 34 22.867 -4.799 -2.263 242 1HB LEU 34 2HB LEU 34 22.386 -6.153 -4.130 243 2HB LEU 34 1HB LEU 34 20.808 -5.561 -3.695 244 HG LEU 34 HG LEU 34 21.462 -3.643 -5.501 245 1HD1 LEU 34 1HD1 LEU 34 22.980 -6.132 -6.405 246 2HD1 LEU 34 3HD1 LEU 34 22.619 -4.759 -7.436 247 3HD1 LEU 34 2HD1 LEU 34 23.687 -4.562 -6.064 248 1HD2 LEU 34 2HD2 LEU 34 19.492 -5.300 -5.457 249 2HD2 LEU 34 1HD2 LEU 34 20.030 -4.783 -7.045 250 3HD2 LEU 34 3HD2 LEU 34 20.490 -6.362 -6.431 251 H MET 35 H MET 35 22.130 -2.123 -4.454 252 HA MET 35 HA MET 35 24.658 -1.981 -5.757 253 1HB MET 35 2HB MET 35 22.633 0.197 -5.062 254 2HB MET 35 1HB MET 35 24.022 0.477 -6.090 255 1HG MET 35 2HG MET 35 23.148 -0.690 -7.846 256 2HG MET 35 1HG MET 35 22.369 -1.876 -6.841 257 1HE MET 35 2HE MET 35 22.338 1.767 -7.924 258 2HE MET 35 1HE MET 35 20.645 2.247 -7.845 259 3HE MET 35 3HE MET 35 21.564 2.022 -6.359 260 H VAL 36 H VAL 36 23.442 -0.261 -2.964 261 HA VAL 36 HA VAL 36 25.710 1.173 -2.167 262 HB VAL 36 HB VAL 36 23.339 0.024 -0.610 263 1HG1 VAL 36 1HG1 VAL 36 25.584 1.824 0.408 264 2HG1 VAL 36 3HG1 VAL 36 24.020 1.711 1.200 265 3HG1 VAL 36 2HG1 VAL 36 25.050 0.297 1.094 266 1HG2 VAL 36 2HG2 VAL 36 23.081 1.907 -2.376 267 2HG2 VAL 36 1HG2 VAL 36 22.446 2.244 -0.776 268 3HG2 VAL 36 3HG2 VAL 36 23.988 2.922 -1.271 269 H GLY 37 H GLY 37 24.681 -2.061 -1.167 270 1HA GLY 37 2HA GLY 37 26.574 -2.770 0.711 271 2HA GLY 37 1HA GLY 37 25.902 -3.908 -0.448 272 H GLY 38 H GLY 38 27.115 -2.403 -2.713 273 1HA GLY 38 2HA GLY 38 29.169 -2.137 -3.821 274 2HA GLY 38 1HA GLY 38 30.015 -2.608 -2.347 275 H VAL 39 H VAL 39 27.395 -4.426 -3.787 276 HA VAL 39 HA VAL 39 29.108 -6.775 -4.006 277 HB VAL 39 HB VAL 39 26.188 -6.672 -4.898 278 1HG1 VAL 39 1HG1 VAL 39 27.861 -8.770 -3.435 279 2HG1 VAL 39 3HG1 VAL 39 26.185 -8.972 -3.914 280 3HG1 VAL 39 2HG1 VAL 39 27.431 -8.822 -5.136 281 1HG2 VAL 39 1HG2 VAL 39 27.190 -6.650 -2.013 282 2HG2 VAL 39 3HG2 VAL 39 26.088 -5.503 -2.755 283 3HG2 VAL 39 2HG2 VAL 39 25.566 -7.148 -2.461 284 H VAL 40 H VAL 40 29.386 -4.425 -5.725 285 HA VAL 40 HA VAL 40 28.593 -5.029 -8.419 286 HB VAL 40 HB VAL 40 30.892 -3.262 -7.438 287 1HG1 VAL 40 2HG1 VAL 40 29.355 -3.342 -10.075 288 2HG1 VAL 40 1HG1 VAL 40 30.436 -2.036 -9.612 289 3HG1 VAL 40 3HG1 VAL 40 31.069 -3.654 -9.847 290 1HG2 VAL 40 2HG2 VAL 40 27.943 -2.638 -7.894 291 2HG2 VAL 40 1HG2 VAL 40 28.812 -2.546 -6.370 292 3HG2 VAL 40 3HG2 VAL 40 29.177 -1.412 -7.656 No H/Q in entry = 292 Start of MODEL 4 1 1H ASP 1 1H ASP 1 -10.537 -6.930 -19.811 2 2H ASP 1 3H ASP 1 -11.131 -5.404 -19.366 3 3H ASP 1 2H ASP 1 -9.553 -5.860 -18.934 4 HA ASP 1 HA ASP 1 -10.262 -6.700 -17.051 5 1HB ASP 1 2HB ASP 1 -12.601 -6.309 -16.352 6 2HB ASP 1 1HB ASP 1 -12.042 -4.919 -17.262 7 H ALA 2 H ALA 2 -11.683 -8.392 -16.015 8 HA ALA 2 HA ALA 2 -12.211 -10.681 -17.875 9 1HB ALA 2 3HB ALA 2 -10.059 -10.930 -16.594 10 2HB ALA 2 2HB ALA 2 -10.965 -10.812 -15.093 11 3HB ALA 2 1HB ALA 2 -11.228 -12.172 -16.175 12 H GLU 3 H GLU 3 -13.992 -8.734 -16.890 13 HA GLU 3 HA GLU 3 -16.094 -8.480 -15.941 14 1HB GLU 3 2HB GLU 3 -16.195 -10.724 -17.416 15 2HB GLU 3 1HB GLU 3 -16.404 -11.515 -15.872 16 1HG GLU 3 2HG GLU 3 -18.143 -9.230 -16.930 17 2HG GLU 3 1HG GLU 3 -18.590 -10.925 -16.942 18 H PHE 4 H PHE 4 -14.703 -7.858 -14.099 19 HA PHE 4 HA PHE 4 -15.755 -8.987 -11.639 20 1HB PHE 4 2HB PHE 4 -13.832 -10.555 -12.129 21 2HB PHE 4 1HB PHE 4 -12.742 -9.182 -12.182 22 HD1 PHE 4 HD1 PHE 4 -15.125 -10.999 -9.946 23 HD2 PHE 4 HD2 PHE 4 -11.817 -8.318 -10.157 24 HE1 PHE 4 HE1 PHE 4 -14.854 -11.133 -7.512 25 HE2 PHE 4 HE2 PHE 4 -11.553 -8.456 -7.724 26 HZ PHE 4 HZ PHE 4 -13.069 -9.864 -6.396 27 H ARG 5 H ARG 5 -16.518 -6.955 -11.336 28 HA ARG 5 HA ARG 5 -14.656 -5.004 -10.225 29 1HB ARG 5 2HB ARG 5 -15.361 -4.800 -12.990 30 2HB ARG 5 1HB ARG 5 -16.348 -3.589 -12.207 31 1HG ARG 5 2HG ARG 5 -14.258 -2.707 -11.077 32 2HG ARG 5 1HG ARG 5 -13.321 -3.870 -11.997 33 1HD ARG 5 2HD ARG 5 -13.247 -1.778 -13.226 34 2HD ARG 5 1HD ARG 5 -14.326 -2.844 -14.123 35 HE ARG 5 HE ARG 5 -15.842 -1.338 -12.216 36 1HH1 ARG 5 2HH1 ARG 5 -14.100 -1.006 -15.194 37 2HH1 ARG 5 1HH1 ARG 5 -15.056 0.329 -15.739 38 1HH2 ARG 5 1HH2 ARG 5 -17.068 0.351 -12.885 39 2HH2 ARG 5 2HH2 ARG 5 -16.765 1.112 -14.412 40 H HIS 6 H HIS 6 -16.904 -6.617 -9.434 41 HA HIS 6 HA HIS 6 -18.311 -4.658 -7.831 42 1HB HIS 6 2HB HIS 6 -19.520 -4.848 -10.205 43 2HB HIS 6 1HB HIS 6 -20.107 -6.388 -9.603 44 HD1 HIS 6 HD1 HIS 6 -20.906 -5.742 -6.808 45 HD2 HIS 6 HD2 HIS 6 -21.532 -3.048 -9.810 46 HE1 HIS 6 HE1 HIS 6 -22.690 -4.232 -6.023 47 H ASP 7 H ASP 7 -16.626 -6.547 -7.077 48 HA ASP 7 HA ASP 7 -17.696 -9.102 -6.462 49 1HB ASP 7 2HB ASP 7 -15.740 -9.252 -4.955 50 2HB ASP 7 1HB ASP 7 -15.288 -8.558 -6.498 51 H SER 8 H SER 8 -18.759 -9.877 -4.726 52 HA SER 8 HA SER 8 -20.335 -8.077 -3.125 53 1HB SER 8 2HB SER 8 -21.121 -10.373 -3.846 54 2HB SER 8 1HB SER 8 -19.920 -11.101 -2.769 55 HG SER 8 HG SER 8 -21.215 -10.686 -1.189 56 H GLY 9 H GLY 9 -18.675 -6.834 -2.178 57 1HA GLY 9 2HA GLY 9 -18.124 -7.047 0.458 58 2HA GLY 9 1HA GLY 9 -16.825 -8.023 -0.229 59 H TYR 10 H TYR 10 -17.418 -5.817 -2.552 60 HA TYR 10 HA TYR 10 -15.023 -4.383 -2.240 61 1HB TYR 10 2HB TYR 10 -16.366 -4.538 -4.380 62 2HB TYR 10 1HB TYR 10 -17.527 -3.416 -3.698 63 HD1 TYR 10 HD2 TYR 10 -16.848 -1.048 -3.219 64 HD2 TYR 10 HD1 TYR 10 -14.168 -3.750 -5.139 65 HE1 TYR 10 HE2 TYR 10 -15.452 0.830 -3.918 66 HE2 TYR 10 HE1 TYR 10 -12.779 -1.864 -5.836 67 HH TYR 10 HH TYR 10 -12.819 1.039 -4.532 68 H GLU 11 H GLU 11 -14.480 -2.483 -1.403 69 HA GLU 11 HA GLU 11 -16.313 -0.534 -0.310 70 1HB GLU 11 2HB GLU 11 -15.574 -0.837 2.101 71 2HB GLU 11 1HB GLU 11 -16.545 -2.163 1.503 72 1HG GLU 11 2HG GLU 11 -14.272 -3.336 0.929 73 2HG GLU 11 1HG GLU 11 -13.532 -2.099 1.930 74 H VAL 12 H VAL 12 -13.329 -1.524 -1.391 75 HA VAL 12 HA VAL 12 -11.653 0.441 -0.133 76 HB VAL 12 HB VAL 12 -10.002 -0.256 -1.921 77 1HG1 VAL 12 2HG1 VAL 12 -10.157 -1.513 0.206 78 2HG1 VAL 12 1HG1 VAL 12 -11.363 -2.575 -0.508 79 3HG1 VAL 12 3HG1 VAL 12 -9.720 -2.561 -1.130 80 1HG2 VAL 12 2HG2 VAL 12 -12.255 -2.070 -2.873 81 2HG2 VAL 12 1HG2 VAL 12 -11.581 -0.706 -3.756 82 3HG2 VAL 12 3HG2 VAL 12 -10.594 -2.116 -3.436 83 H HIS 13 H HIS 13 -10.271 1.647 -1.761 84 HA HIS 13 HA HIS 13 -11.700 3.127 -3.864 85 1HB HIS 13 2HB HIS 13 -12.335 4.343 -1.752 86 2HB HIS 13 1HB HIS 13 -10.631 4.529 -1.350 87 HD1 HIS 13 HD1 HIS 13 -9.469 6.453 -2.511 88 HD2 HIS 13 HD2 HIS 13 -13.173 5.823 -4.109 89 HE1 HIS 13 HE1 HIS 13 -9.902 8.348 -4.032 90 H HIS 14 H HIS 14 -10.187 2.244 -5.132 91 HA HIS 14 HA HIS 14 -8.237 1.992 -6.305 92 1HB HIS 14 2HB HIS 14 -7.367 4.553 -4.946 93 2HB HIS 14 1HB HIS 14 -6.922 4.023 -6.568 94 HD1 HIS 14 HD1 HIS 14 -8.602 6.654 -5.674 95 HD2 HIS 14 HD2 HIS 14 -10.096 3.349 -7.542 96 HE1 HIS 14 HE1 HIS 14 -10.675 7.369 -6.795 97 H GLN 15 H GLN 15 -8.409 0.922 -3.609 98 HA GLN 15 HA GLN 15 -5.977 1.084 -2.156 99 1HB GLN 15 2HB GLN 15 -7.907 -0.058 -1.208 100 2HB GLN 15 1HB GLN 15 -7.992 -1.179 -2.552 101 1HG GLN 15 2HG GLN 15 -5.407 -1.158 -1.027 102 2HG GLN 15 1HG GLN 15 -6.809 -1.760 -0.155 103 1HE2 GLN 15 2HE2 GLN 15 -5.164 -4.025 -3.083 104 2HE2 GLN 15 1HE2 GLN 15 -4.521 -2.509 -2.671 105 H LYS 16 H LYS 16 -6.930 -0.705 -4.975 106 HA LYS 16 HA LYS 16 -4.803 -2.473 -5.286 107 1HB LYS 16 2HB LYS 16 -6.823 -2.435 -6.746 108 2HB LYS 16 1HB LYS 16 -6.307 -0.914 -7.441 109 1HG LYS 16 2HG LYS 16 -5.788 -2.893 -8.897 110 2HG LYS 16 1HG LYS 16 -4.360 -1.970 -8.480 111 1HD LYS 16 2HD LYS 16 -3.606 -3.587 -6.911 112 2HD LYS 16 1HD LYS 16 -5.187 -4.332 -6.768 113 1HE LYS 16 2HE LYS 16 -3.558 -4.382 -9.349 114 2HE LYS 16 1HE LYS 16 -3.499 -5.664 -8.148 115 1HZ LYS 16 3HZ LYS 16 -6.180 -5.096 -8.682 116 2HZ LYS 16 2HZ LYS 16 -5.378 -5.271 -10.168 117 3HZ LYS 16 1HZ LYS 16 -5.312 -6.516 -9.016 118 H LEU 17 H LEU 17 -4.962 0.881 -6.486 119 HA LEU 17 HA LEU 17 -2.300 0.823 -7.572 120 1HB LEU 17 2HB LEU 17 -2.788 2.953 -8.286 121 2HB LEU 17 1HB LEU 17 -4.410 2.497 -7.844 122 HG LEU 17 HG LEU 17 -3.998 3.552 -5.577 123 1HD1 LEU 17 2HD1 LEU 17 -1.321 3.958 -6.782 124 2HD1 LEU 17 1HD1 LEU 17 -2.009 5.497 -6.322 125 3HD1 LEU 17 3HD1 LEU 17 -1.817 4.238 -5.125 126 1HD2 LEU 17 2HD2 LEU 17 -5.190 4.595 -7.630 127 2HD2 LEU 17 1HD2 LEU 17 -4.631 5.719 -6.402 128 3HD2 LEU 17 3HD2 LEU 17 -3.719 5.509 -7.890 129 H VAL 18 H VAL 18 -3.619 1.868 -4.438 130 HA VAL 18 HA VAL 18 -1.293 2.949 -3.279 131 HB VAL 18 HB VAL 18 -3.689 1.405 -2.171 132 1HG1 VAL 18 2HG1 VAL 18 -1.356 2.515 -0.643 133 2HG1 VAL 18 1HG1 VAL 18 -2.972 2.510 0.061 134 3HG1 VAL 18 3HG1 VAL 18 -2.230 1.000 -0.427 135 1HG2 VAL 18 1HG2 VAL 18 -4.084 3.651 -3.171 136 2HG2 VAL 18 3HG2 VAL 18 -4.424 3.636 -1.451 137 3HG2 VAL 18 2HG2 VAL 18 -2.931 4.348 -2.044 138 H PHE 19 H PHE 19 -2.416 -0.390 -3.238 139 HA PHE 19 HA PHE 19 -0.226 -1.615 -1.929 140 1HB PHE 19 2HB PHE 19 -2.368 -2.563 -3.850 141 2HB PHE 19 1HB PHE 19 -1.068 -3.660 -3.426 142 HD1 PHE 19 HD1 PHE 19 -2.567 -1.123 -1.088 143 HD2 PHE 19 HD2 PHE 19 -2.315 -5.245 -2.170 144 HE1 PHE 19 HE1 PHE 19 -3.719 -1.738 0.972 145 HE2 PHE 19 HE2 PHE 19 -3.474 -5.848 -0.099 146 HZ PHE 19 HZ PHE 19 -4.179 -4.099 1.478 147 H PHE 20 H PHE 20 -0.859 -1.154 -5.364 148 HA PHE 20 HA PHE 20 1.412 -2.326 -6.475 149 1HB PHE 20 2HB PHE 20 0.037 -1.625 -8.187 150 2HB PHE 20 1HB PHE 20 -0.626 -0.316 -7.250 151 HD1 PHE 20 HD1 PHE 20 2.327 -1.304 -9.255 152 HD2 PHE 20 HD2 PHE 20 0.067 1.963 -7.705 153 HE1 PHE 20 HE1 PHE 20 3.647 0.254 -10.596 154 HE2 PHE 20 HE2 PHE 20 1.382 3.509 -9.032 155 HZ PHE 20 HZ PHE 20 3.185 2.674 -10.496 156 H ALA 21 H ALA 21 1.029 1.039 -5.404 157 HA ALA 21 HA ALA 21 3.630 1.998 -5.875 158 1HB ALA 21 3HB ALA 21 1.529 3.249 -4.960 159 2HB ALA 21 2HB ALA 21 2.043 2.719 -3.369 160 3HB ALA 21 1HB ALA 21 3.083 3.763 -4.324 161 H GLU 22 H GLU 22 2.453 0.423 -2.944 162 HA GLU 22 HA GLU 22 4.912 0.440 -1.500 163 1HB GLU 22 2HB GLU 22 2.731 -1.716 -1.503 164 2HB GLU 22 1HB GLU 22 3.990 -1.601 -0.296 165 1HG GLU 22 2HG GLU 22 3.022 0.185 0.787 166 2HG GLU 22 1HG GLU 22 2.427 0.916 -0.691 167 H ASP 23 H ASP 23 3.606 -1.966 -3.693 168 HA ASP 23 HA ASP 23 5.654 -3.865 -3.686 169 1HB ASP 23 2HB ASP 23 3.295 -3.633 -5.005 170 2HB ASP 23 1HB ASP 23 4.342 -3.132 -6.297 171 H VAL 24 H VAL 24 5.244 -1.119 -5.773 172 HA VAL 24 HA VAL 24 7.513 -1.184 -7.378 173 HB VAL 24 HB VAL 24 6.035 1.219 -6.199 174 1HG1 VAL 24 3HG1 VAL 24 7.720 1.067 -8.678 175 2HG1 VAL 24 2HG1 VAL 24 6.675 2.408 -8.206 176 3HG1 VAL 24 1HG1 VAL 24 8.061 1.994 -7.207 177 1HG2 VAL 24 1HG2 VAL 24 4.994 -0.836 -7.762 178 2HG2 VAL 24 3HG2 VAL 24 4.344 0.785 -7.622 179 3HG2 VAL 24 2HG2 VAL 24 5.420 0.373 -8.951 180 H GLY 25 H GLY 25 7.098 0.368 -4.279 181 1HA GLY 25 2HA GLY 25 9.710 1.430 -3.900 182 2HA GLY 25 1HA GLY 25 8.665 0.913 -2.571 183 H SER 26 H SER 26 8.419 -1.632 -2.746 184 HA SER 26 HA SER 26 10.743 -2.826 -1.716 185 1HB SER 26 2HB SER 26 8.606 -4.428 -3.218 186 2HB SER 26 1HB SER 26 9.535 -4.922 -1.798 187 HG SER 26 HG SER 26 7.272 -3.480 -1.935 188 H ASN 27 H ASN 27 9.467 -3.033 -4.958 189 HA ASN 27 HA ASN 27 11.315 -4.694 -6.197 190 1HB ASN 27 2HB ASN 27 9.504 -2.457 -7.114 191 2HB ASN 27 1HB ASN 27 10.721 -2.997 -8.244 192 1HD2 ASN 27 1HD2 ASN 27 7.606 -3.605 -7.079 193 2HD2 ASN 27 2HD2 ASN 27 7.405 -5.169 -7.703 194 H LYS 28 H LYS 28 11.480 -1.151 -6.160 195 HA LYS 28 HA LYS 28 13.955 -0.803 -7.403 196 1HB LYS 28 2HB LYS 28 12.170 0.788 -5.890 197 2HB LYS 28 1HB LYS 28 13.659 0.911 -4.983 198 1HG LYS 28 2HG LYS 28 13.481 1.346 -7.990 199 2HG LYS 28 1HG LYS 28 13.298 2.639 -6.826 200 1HD LYS 28 2HD LYS 28 15.558 2.872 -6.765 201 2HD LYS 28 1HD LYS 28 15.674 1.294 -6.016 202 1HE LYS 28 2HE LYS 28 15.701 0.250 -8.311 203 2HE LYS 28 1HE LYS 28 15.717 1.864 -9.007 204 1HZ LYS 28 1HZ LYS 28 17.712 1.731 -7.060 205 2HZ LYS 28 3HZ LYS 28 17.859 0.364 -8.058 206 3HZ LYS 28 2HZ LYS 28 17.880 1.919 -8.740 207 H GLY 29 H GLY 29 13.417 -1.501 -3.974 208 1HA GLY 29 2HA GLY 29 16.117 -1.519 -3.107 209 2HA GLY 29 1HA GLY 29 14.837 -2.494 -2.379 210 H ALA 30 H ALA 30 14.132 -4.269 -4.116 211 HA ALA 30 HA ALA 30 16.169 -6.246 -4.133 212 1HB ALA 30 3HB ALA 30 13.705 -6.717 -4.356 213 2HB ALA 30 2HB ALA 30 13.747 -6.081 -5.993 214 3HB ALA 30 1HB ALA 30 14.639 -7.542 -5.594 215 H ILE 31 H ILE 31 15.098 -4.162 -6.723 216 HA ILE 31 HA ILE 31 16.606 -5.036 -8.873 217 HB ILE 31 HB ILE 31 15.366 -2.433 -7.933 218 1HG1 ILE 31 2HG1 ILE 31 14.866 -4.266 -10.288 219 2HG1 ILE 31 1HG1 ILE 31 13.987 -4.289 -8.786 220 1HG2 ILE 31 3HG2 ILE 31 16.960 -2.624 -10.501 221 2HG2 ILE 31 2HG2 ILE 31 15.860 -1.317 -10.076 222 3HG2 ILE 31 1HG2 ILE 31 17.299 -1.579 -9.121 223 1HD1 ILE 31 2HD1 ILE 31 13.441 -1.771 -9.282 224 2HD1 ILE 31 1HD1 ILE 31 13.894 -2.171 -10.932 225 3HD1 ILE 31 3HD1 ILE 31 12.568 -3.016 -10.155 226 H ILE 32 H ILE 32 17.494 -2.537 -6.492 227 HA ILE 32 HA ILE 32 20.109 -2.061 -7.449 228 HB ILE 32 HB ILE 32 19.138 -2.102 -4.534 229 1HG1 ILE 32 2HG1 ILE 32 19.438 0.332 -6.341 230 2HG1 ILE 32 1HG1 ILE 32 17.950 -0.573 -6.304 231 1HG2 ILE 32 1HG2 ILE 32 21.603 -0.814 -5.803 232 2HG2 ILE 32 3HG2 ILE 32 21.048 -0.453 -4.177 233 3HG2 ILE 32 2HG2 ILE 32 21.592 -2.069 -4.576 234 1HD1 ILE 32 2HD1 ILE 32 17.939 -0.253 -3.754 235 2HD1 ILE 32 1HD1 ILE 32 19.229 0.915 -3.997 236 3HD1 ILE 32 3HD1 ILE 32 17.653 1.186 -4.715 237 H GLY 33 H GLY 33 19.015 -4.444 -5.099 238 1HA GLY 33 2HA GLY 33 21.496 -5.693 -4.533 239 2HA GLY 33 1HA GLY 33 19.944 -6.537 -4.490 240 H LEU 34 H LEU 34 19.135 -6.556 -7.019 241 HA LEU 34 HA LEU 34 20.562 -8.648 -8.264 242 1HB LEU 34 2HB LEU 34 18.576 -6.625 -9.388 243 2HB LEU 34 1HB LEU 34 19.168 -7.964 -10.344 244 HG LEU 34 HG LEU 34 18.039 -8.579 -7.600 245 1HD1 LEU 34 2HD1 LEU 34 16.401 -7.834 -10.053 246 2HD1 LEU 34 1HD1 LEU 34 15.755 -8.815 -8.747 247 3HD1 LEU 34 3HD1 LEU 34 16.274 -7.173 -8.431 248 1HD2 LEU 34 1HD2 LEU 34 19.080 -10.361 -9.045 249 2HD2 LEU 34 3HD2 LEU 34 17.384 -10.672 -8.723 250 3HD2 LEU 34 2HD2 LEU 34 17.877 -10.030 -10.282 251 H MET 35 H MET 35 20.632 -5.182 -8.975 252 HA MET 35 HA MET 35 22.381 -5.231 -11.174 253 1HB MET 35 2HB MET 35 22.028 -3.155 -8.969 254 2HB MET 35 1HB MET 35 23.056 -2.880 -10.360 255 1HG MET 35 2HG MET 35 21.182 -3.192 -11.880 256 2HG MET 35 1HG MET 35 20.130 -3.635 -10.569 257 1HE MET 35 2HE MET 35 22.430 -0.830 -11.894 258 2HE MET 35 1HE MET 35 21.053 -0.982 -12.986 259 3HE MET 35 3HE MET 35 21.272 0.492 -12.043 260 H VAL 36 H VAL 36 23.133 -4.825 -7.790 261 HA VAL 36 HA VAL 36 25.944 -4.819 -7.889 262 HB VAL 36 HB VAL 36 23.985 -5.800 -5.741 263 1HG1 VAL 36 2HG1 VAL 36 27.018 -5.498 -5.578 264 2HG1 VAL 36 1HG1 VAL 36 25.982 -5.538 -4.159 265 3HG1 VAL 36 3HG1 VAL 36 26.071 -6.934 -5.215 266 1HG2 VAL 36 1HG2 VAL 36 24.006 -3.349 -6.379 267 2HG2 VAL 36 3HG2 VAL 36 24.439 -3.644 -4.706 268 3HG2 VAL 36 2HG2 VAL 36 25.688 -3.279 -5.885 269 H GLY 37 H GLY 37 23.764 -7.558 -7.457 270 1HA GLY 37 2HA GLY 37 25.554 -9.681 -7.252 271 2HA GLY 37 1HA GLY 37 23.956 -9.814 -7.972 272 H GLY 38 H GLY 38 24.020 -8.614 -10.291 273 1HA GLY 38 2HA GLY 38 26.459 -8.999 -11.816 274 2HA GLY 38 1HA GLY 38 25.331 -10.323 -12.068 275 H VAL 39 H VAL 39 23.271 -7.914 -11.593 276 HA VAL 39 HA VAL 39 22.995 -7.373 -14.474 277 HB VAL 39 HB VAL 39 21.051 -6.513 -12.267 278 1HG1 VAL 39 2HG1 VAL 39 20.699 -7.229 -15.216 279 2HG1 VAL 39 1HG1 VAL 39 19.383 -6.830 -14.125 280 3HG1 VAL 39 3HG1 VAL 39 20.580 -5.619 -14.530 281 1HG2 VAL 39 2HG2 VAL 39 21.254 -9.252 -13.592 282 2HG2 VAL 39 1HG2 VAL 39 21.377 -8.909 -11.874 283 3HG2 VAL 39 3HG2 VAL 39 19.846 -8.698 -12.699 284 H VAL 40 H VAL 40 25.109 -6.217 -13.001 285 HA VAL 40 HA VAL 40 24.917 -3.641 -12.042 286 HB VAL 40 HB VAL 40 27.080 -4.664 -13.950 287 1HG1 VAL 40 1HG1 VAL 40 27.073 -2.411 -11.891 288 2HG1 VAL 40 3HG1 VAL 40 28.531 -3.040 -12.643 289 3HG1 VAL 40 2HG1 VAL 40 27.310 -2.253 -13.625 290 1HG2 VAL 40 1HG2 VAL 40 26.735 -6.190 -11.991 291 2HG2 VAL 40 3HG2 VAL 40 28.277 -5.365 -11.903 292 3HG2 VAL 40 2HG2 VAL 40 26.942 -4.824 -10.903 No H/Q in entry = 292 Start of MODEL 5 1 1H ASP 1 2H ASP 1 -18.771 -9.373 9.948 2 2H ASP 1 1H ASP 1 -19.292 -9.436 8.335 3 3H ASP 1 3H ASP 1 -19.964 -10.489 9.487 4 HA ASP 1 HA ASP 1 -18.427 -11.992 9.103 5 1HB ASP 1 2HB ASP 1 -17.000 -11.712 7.108 6 2HB ASP 1 1HB ASP 1 -18.561 -10.992 6.775 7 H ALA 2 H ALA 2 -15.650 -11.694 8.477 8 HA ALA 2 HA ALA 2 -14.599 -11.259 11.150 9 1HB ALA 2 3HB ALA 2 -13.298 -11.919 8.481 10 2HB ALA 2 2HB ALA 2 -12.390 -11.785 9.983 11 3HB ALA 2 1HB ALA 2 -13.622 -13.024 9.804 12 H GLU 3 H GLU 3 -14.780 -9.163 11.723 13 HA GLU 3 HA GLU 3 -13.764 -7.006 9.961 14 1HB GLU 3 2HB GLU 3 -15.558 -7.242 12.356 15 2HB GLU 3 1HB GLU 3 -14.599 -5.780 12.307 16 1HG GLU 3 2HG GLU 3 -16.827 -5.521 11.173 17 2HG GLU 3 1HG GLU 3 -15.473 -5.171 10.118 18 H PHE 4 H PHE 4 -11.819 -8.398 10.241 19 HA PHE 4 HA PHE 4 -9.900 -6.997 11.994 20 1HB PHE 4 2HB PHE 4 -10.188 -10.059 11.893 21 2HB PHE 4 1HB PHE 4 -8.907 -9.193 12.730 22 HD1 PHE 4 HD1 PHE 4 -9.457 -7.793 14.746 23 HD2 PHE 4 HD2 PHE 4 -12.399 -10.226 12.846 24 HE1 PHE 4 HE1 PHE 4 -10.896 -7.606 16.724 25 HE2 PHE 4 HE2 PHE 4 -13.832 -10.034 14.826 26 HZ PHE 4 HZ PHE 4 -13.084 -8.725 16.767 27 H ARG 5 H ARG 5 -10.146 -6.350 9.608 28 HA ARG 5 HA ARG 5 -9.181 -6.100 7.521 29 1HB ARG 5 2HB ARG 5 -6.904 -7.764 8.731 30 2HB ARG 5 1HB ARG 5 -6.792 -6.740 7.315 31 1HG ARG 5 2HG ARG 5 -7.301 -4.738 8.667 32 2HG ARG 5 1HG ARG 5 -7.470 -5.727 10.107 33 1HD ARG 5 2HD ARG 5 -5.138 -6.400 10.030 34 2HD ARG 5 1HD ARG 5 -4.897 -5.646 8.460 35 HE ARG 5 HE ARG 5 -4.966 -4.302 11.052 36 1HH1 ARG 5 2HH1 ARG 5 -5.409 -3.952 7.628 37 2HH1 ARG 5 1HH1 ARG 5 -5.082 -2.253 7.648 38 1HH2 ARG 5 1HH2 ARG 5 -4.561 -2.149 11.097 39 2HH2 ARG 5 2HH2 ARG 5 -4.600 -1.215 9.639 40 H HIS 6 H HIS 6 -11.009 -8.222 7.807 41 HA HIS 6 HA HIS 6 -10.204 -9.895 5.533 42 1HB HIS 6 2HB HIS 6 -9.535 -11.275 7.459 43 2HB HIS 6 1HB HIS 6 -11.059 -10.971 8.270 44 HD1 HIS 6 HD1 HIS 6 -11.625 -11.689 4.779 45 HD2 HIS 6 HD2 HIS 6 -11.149 -13.950 8.144 46 HE1 HIS 6 HE1 HIS 6 -12.479 -13.934 4.231 47 H ASP 7 H ASP 7 -11.697 -8.325 4.662 48 HA ASP 7 HA ASP 7 -14.440 -8.143 5.374 49 1HB ASP 7 2HB ASP 7 -14.618 -6.966 3.205 50 2HB ASP 7 1HB ASP 7 -13.195 -6.442 4.074 51 H SER 8 H SER 8 -15.691 -8.466 2.863 52 HA SER 8 HA SER 8 -15.504 -11.299 2.127 53 1HB SER 8 2HB SER 8 -17.105 -11.137 4.136 54 2HB SER 8 1HB SER 8 -18.158 -10.112 3.148 55 HG SER 8 HG SER 8 -18.787 -11.842 2.170 56 H GLY 9 H GLY 9 -14.670 -9.844 0.387 57 1HA GLY 9 2HA GLY 9 -14.918 -9.263 -1.872 58 2HA GLY 9 1HA GLY 9 -16.630 -9.662 -1.757 59 H TYR 10 H TYR 10 -14.847 -7.398 0.230 60 HA TYR 10 HA TYR 10 -16.775 -5.275 -0.169 61 1HB TYR 10 2HB TYR 10 -15.770 -5.342 1.985 62 2HB TYR 10 1HB TYR 10 -14.157 -5.555 1.331 63 HD1 TYR 10 HD1 TYR 10 -16.936 -3.048 1.509 64 HD2 TYR 10 HD2 TYR 10 -12.751 -3.686 1.030 65 HE1 TYR 10 HE1 TYR 10 -16.549 -0.632 1.629 66 HE2 TYR 10 HE2 TYR 10 -12.370 -1.272 1.150 67 HH TYR 10 HH TYR 10 -14.029 0.789 2.379 68 H GLU 11 H GLU 11 -16.715 -3.613 -1.533 69 HA GLU 11 HA GLU 11 -14.740 -3.565 -3.686 70 1HB GLU 11 2HB GLU 11 -17.078 -3.067 -4.212 71 2HB GLU 11 1HB GLU 11 -17.131 -1.780 -3.026 72 1HG GLU 11 2HG GLU 11 -14.961 -1.419 -5.052 73 2HG GLU 11 1HG GLU 11 -16.561 -1.467 -5.755 74 H VAL 12 H VAL 12 -13.018 -2.274 -3.830 75 HA VAL 12 HA VAL 12 -12.452 -0.375 -1.622 76 HB VAL 12 HB VAL 12 -10.083 -0.570 -2.492 77 1HG1 VAL 12 2HG1 VAL 12 -11.438 -3.166 -1.643 78 2HG1 VAL 12 1HG1 VAL 12 -9.714 -2.838 -1.523 79 3HG1 VAL 12 3HG1 VAL 12 -10.853 -1.911 -0.562 80 1HG2 VAL 12 3HG2 VAL 12 -10.689 -1.316 -4.814 81 2HG2 VAL 12 2HG2 VAL 12 -9.494 -2.343 -4.047 82 3HG2 VAL 12 1HG2 VAL 12 -11.164 -2.874 -4.156 83 H HIS 13 H HIS 13 -11.234 1.444 -2.204 84 HA HIS 13 HA HIS 13 -12.465 2.923 -4.447 85 1HB HIS 13 2HB HIS 13 -11.285 3.612 -1.831 86 2HB HIS 13 1HB HIS 13 -10.674 4.670 -3.089 87 HD1 HIS 13 HD1 HIS 13 -12.294 6.423 -3.866 88 HD2 HIS 13 HD2 HIS 13 -14.227 3.547 -1.705 89 HE1 HIS 13 HE1 HIS 13 -14.607 7.225 -3.550 90 H HIS 14 H HIS 14 -9.185 3.199 -3.257 91 HA HIS 14 HA HIS 14 -8.114 2.515 -5.951 92 1HB HIS 14 2HB HIS 14 -6.730 4.762 -4.476 93 2HB HIS 14 1HB HIS 14 -6.998 4.565 -6.198 94 HD1 HIS 14 HD1 HIS 14 -8.291 6.422 -3.424 95 HD2 HIS 14 HD2 HIS 14 -9.832 5.109 -6.966 96 HE1 HIS 14 HE1 HIS 14 -10.335 7.742 -3.821 97 H GLN 15 H GLN 15 -8.300 1.292 -3.265 98 HA GLN 15 HA GLN 15 -5.775 1.134 -1.980 99 1HB GLN 15 2HB GLN 15 -8.078 -0.825 -2.276 100 2HB GLN 15 1HB GLN 15 -6.638 -1.294 -1.415 101 1HG GLN 15 2HG GLN 15 -8.026 -0.456 0.307 102 2HG GLN 15 1HG GLN 15 -6.932 0.878 -0.009 103 1HE2 GLN 15 2HE2 GLN 15 -9.481 2.953 -1.444 104 2HE2 GLN 15 1HE2 GLN 15 -7.808 2.667 -1.436 105 H LYS 16 H LYS 16 -7.009 -0.337 -4.844 106 HA LYS 16 HA LYS 16 -5.107 -2.354 -5.335 107 1HB LYS 16 2HB LYS 16 -5.662 -1.895 -7.818 108 2HB LYS 16 1HB LYS 16 -7.007 -2.278 -6.775 109 1HG LYS 16 2HG LYS 16 -8.020 -0.399 -7.530 110 2HG LYS 16 1HG LYS 16 -6.889 0.529 -6.578 111 1HD LYS 16 2HD LYS 16 -5.293 0.355 -8.637 112 2HD LYS 16 1HD LYS 16 -6.708 -0.187 -9.517 113 1HE LYS 16 2HE LYS 16 -7.881 1.882 -9.108 114 2HE LYS 16 1HE LYS 16 -6.714 2.390 -7.895 115 1HZ LYS 16 2HZ LYS 16 -5.341 1.873 -10.270 116 2HZ LYS 16 1HZ LYS 16 -6.669 2.868 -10.631 117 3HZ LYS 16 3HZ LYS 16 -5.542 3.350 -9.456 118 H LEU 17 H LEU 17 -5.012 1.019 -6.469 119 HA LEU 17 HA LEU 17 -2.378 0.778 -7.591 120 1HB LEU 17 2HB LEU 17 -2.675 2.977 -8.245 121 2HB LEU 17 1HB LEU 17 -4.333 2.583 -7.890 122 HG LEU 17 HG LEU 17 -3.900 3.538 -5.527 123 1HD1 LEU 17 2HD1 LEU 17 -1.255 3.974 -6.770 124 2HD1 LEU 17 1HD1 LEU 17 -1.945 5.501 -6.263 125 3HD1 LEU 17 3HD1 LEU 17 -1.729 4.211 -5.102 126 1HD2 LEU 17 1HD2 LEU 17 -5.206 4.620 -7.418 127 2HD2 LEU 17 3HD2 LEU 17 -4.485 5.764 -6.299 128 3HD2 LEU 17 2HD2 LEU 17 -3.742 5.476 -7.865 129 H VAL 18 H VAL 18 -3.579 1.804 -4.413 130 HA VAL 18 HA VAL 18 -1.205 2.796 -3.289 131 HB VAL 18 HB VAL 18 -3.539 1.218 -2.103 132 1HG1 VAL 18 1HG1 VAL 18 -1.205 2.498 -0.675 133 2HG1 VAL 18 3HG1 VAL 18 -2.742 2.145 0.112 134 3HG1 VAL 18 2HG1 VAL 18 -1.776 0.836 -0.552 135 1HG2 VAL 18 2HG2 VAL 18 -3.946 3.533 -3.067 136 2HG2 VAL 18 1HG2 VAL 18 -4.317 3.400 -1.358 137 3HG2 VAL 18 3HG2 VAL 18 -2.825 4.169 -1.877 138 H PHE 19 H PHE 19 -2.400 -0.542 -3.275 139 HA PHE 19 HA PHE 19 -0.191 -1.811 -2.069 140 1HB PHE 19 2HB PHE 19 -1.908 -2.958 -4.322 141 2HB PHE 19 1HB PHE 19 -0.991 -3.886 -3.151 142 HD1 PHE 19 HD2 PHE 19 -1.790 -2.094 -0.678 143 HD2 PHE 19 HD1 PHE 19 -4.036 -3.918 -3.815 144 HE1 PHE 19 HE2 PHE 19 -3.756 -2.175 0.769 145 HE2 PHE 19 HE1 PHE 19 -6.001 -3.993 -2.353 146 HZ PHE 19 HZ PHE 19 -5.865 -3.123 -0.058 147 H PHE 20 H PHE 20 -0.837 -1.246 -5.481 148 HA PHE 20 HA PHE 20 1.461 -2.362 -6.617 149 1HB PHE 20 2HB PHE 20 0.122 -1.644 -8.343 150 2HB PHE 20 1HB PHE 20 -0.626 -0.408 -7.372 151 HD1 PHE 20 HD1 PHE 20 2.519 -1.134 -9.240 152 HD2 PHE 20 HD2 PHE 20 -0.148 1.893 -7.861 153 HE1 PHE 20 HE1 PHE 20 3.762 0.548 -10.499 154 HE2 PHE 20 HE2 PHE 20 1.092 3.563 -9.106 155 HZ PHE 20 HZ PHE 20 3.062 2.910 -10.443 156 H ALA 21 H ALA 21 1.027 0.997 -5.549 157 HA ALA 21 HA ALA 21 3.645 1.948 -5.983 158 1HB ALA 21 2HB ALA 21 1.685 2.685 -3.754 159 2HB ALA 21 1HB ALA 21 3.100 3.633 -4.180 160 3HB ALA 21 3HB ALA 21 1.790 3.439 -5.332 161 H GLU 22 H GLU 22 2.382 0.411 -3.065 162 HA GLU 22 HA GLU 22 4.789 0.526 -1.539 163 1HB GLU 22 2HB GLU 22 2.827 -1.836 -1.485 164 2HB GLU 22 1HB GLU 22 3.883 -1.328 -0.188 165 1HG GLU 22 2HG GLU 22 1.251 -0.179 -1.033 166 2HG GLU 22 1HG GLU 22 1.892 -0.427 0.569 167 H ASP 23 H ASP 23 3.629 -1.984 -3.708 168 HA ASP 23 HA ASP 23 5.726 -3.828 -3.562 169 1HB ASP 23 2HB ASP 23 3.483 -3.877 -4.974 170 2HB ASP 23 1HB ASP 23 4.434 -3.112 -6.212 171 H VAL 24 H VAL 24 5.328 -1.164 -5.721 172 HA VAL 24 HA VAL 24 7.665 -1.194 -7.236 173 HB VAL 24 HB VAL 24 5.993 1.156 -6.252 174 1HG1 VAL 24 3HG1 VAL 24 7.832 0.979 -8.624 175 2HG1 VAL 24 2HG1 VAL 24 6.662 2.264 -8.323 176 3HG1 VAL 24 1HG1 VAL 24 8.002 2.028 -7.210 177 1HG2 VAL 24 2HG2 VAL 24 5.146 -1.032 -7.729 178 2HG2 VAL 24 1HG2 VAL 24 4.416 0.561 -7.733 179 3HG2 VAL 24 3HG2 VAL 24 5.573 0.113 -8.980 180 H GLY 25 H GLY 25 7.036 0.525 -4.269 181 1HA GLY 25 2HA GLY 25 9.617 1.693 -3.908 182 2HA GLY 25 1HA GLY 25 8.471 1.387 -2.607 183 H SER 26 H SER 26 8.272 -1.194 -2.379 184 HA SER 26 HA SER 26 10.778 -2.036 -1.231 185 1HB SER 26 2HB SER 26 8.399 -2.466 -0.306 186 2HB SER 26 1HB SER 26 8.297 -3.776 -1.493 187 HG SER 26 HG SER 26 9.564 -4.877 -0.252 188 H ASN 27 H ASN 27 9.688 -2.336 -4.394 189 HA ASN 27 HA ASN 27 10.389 -5.002 -5.025 190 1HB ASN 27 2HB ASN 27 10.067 -2.433 -6.547 191 2HB ASN 27 1HB ASN 27 11.071 -3.623 -7.337 192 1HD2 ASN 27 2HD2 ASN 27 7.357 -4.057 -8.117 193 2HD2 ASN 27 1HD2 ASN 27 8.326 -2.664 -8.060 194 H LYS 28 H LYS 28 12.386 -2.098 -5.242 195 HA LYS 28 HA LYS 28 14.801 -3.301 -6.042 196 1HB LYS 28 2HB LYS 28 13.984 -0.756 -5.107 197 2HB LYS 28 1HB LYS 28 15.197 -1.234 -3.942 198 1HG LYS 28 2HG LYS 28 15.628 -1.413 -6.945 199 2HG LYS 28 1HG LYS 28 16.015 0.021 -6.016 200 1HD LYS 28 2HD LYS 28 17.527 -1.344 -4.548 201 2HD LYS 28 1HD LYS 28 17.172 -2.762 -5.518 202 1HE LYS 28 2HE LYS 28 18.080 -1.539 -7.537 203 2HE LYS 28 1HE LYS 28 18.571 -0.234 -6.463 204 1HZ LYS 28 1HZ LYS 28 19.459 -2.653 -5.378 205 2HZ LYS 28 3HZ LYS 28 19.902 -2.614 -7.016 206 3HZ LYS 28 2HZ LYS 28 20.379 -1.358 -5.977 207 H GLY 29 H GLY 29 13.408 -3.080 -2.804 208 1HA GLY 29 2HA GLY 29 15.570 -4.163 -1.315 209 2HA GLY 29 1HA GLY 29 13.869 -4.288 -0.852 210 H ALA 30 H ALA 30 12.683 -5.831 -2.510 211 HA ALA 30 HA ALA 30 13.509 -8.485 -1.932 212 1HB ALA 30 3HB ALA 30 11.182 -7.838 -2.634 213 2HB ALA 30 2HB ALA 30 11.762 -7.552 -4.264 214 3HB ALA 30 1HB ALA 30 11.787 -9.178 -3.594 215 H ILE 31 H ILE 31 13.973 -6.601 -4.848 216 HA ILE 31 HA ILE 31 15.195 -8.455 -6.512 217 HB ILE 31 HB ILE 31 15.233 -5.443 -6.123 218 1HG1 ILE 31 2HG1 ILE 31 14.216 -7.236 -8.345 219 2HG1 ILE 31 1HG1 ILE 31 13.246 -6.600 -7.049 220 1HG2 ILE 31 2HG2 ILE 31 16.813 -6.800 -8.326 221 2HG2 ILE 31 1HG2 ILE 31 16.484 -5.077 -8.199 222 3HG2 ILE 31 3HG2 ILE 31 17.482 -5.856 -6.995 223 1HD1 ILE 31 1HD1 ILE 31 13.998 -4.237 -7.853 224 2HD1 ILE 31 3HD1 ILE 31 14.484 -5.054 -9.331 225 3HD1 ILE 31 2HD1 ILE 31 12.808 -5.096 -8.813 226 H ILE 32 H ILE 32 16.812 -6.157 -4.320 227 HA ILE 32 HA ILE 32 19.418 -7.149 -4.712 228 HB ILE 32 HB ILE 32 18.158 -5.975 -2.173 229 1HG1 ILE 32 2HG1 ILE 32 19.908 -4.515 -4.187 230 2HG1 ILE 32 1HG1 ILE 32 18.198 -4.653 -4.461 231 1HG2 ILE 32 2HG2 ILE 32 21.080 -6.407 -2.952 232 2HG2 ILE 32 1HG2 ILE 32 20.600 -5.313 -1.666 233 3HG2 ILE 32 3HG2 ILE 32 20.256 -7.024 -1.530 234 1HD1 ILE 32 2HD1 ILE 32 19.247 -3.573 -1.824 235 2HD1 ILE 32 1HD1 ILE 32 18.989 -2.537 -3.214 236 3HD1 ILE 32 3HD1 ILE 32 17.638 -3.404 -2.505 237 H GLY 33 H GLY 33 16.983 -8.136 -2.372 238 1HA GLY 33 2HA GLY 33 18.450 -10.099 -0.989 239 2HA GLY 33 1HA GLY 33 16.707 -10.171 -1.230 240 H LEU 34 H LEU 34 16.473 -10.571 -3.933 241 HA LEU 34 HA LEU 34 17.196 -13.343 -4.108 242 1HB LEU 34 2HB LEU 34 15.775 -13.430 -5.958 243 2HB LEU 34 1HB LEU 34 15.165 -12.033 -5.120 244 HG LEU 34 HG LEU 34 16.881 -10.741 -6.757 245 1HD1 LEU 34 3HD1 LEU 34 16.035 -13.214 -8.338 246 2HD1 LEU 34 2HD1 LEU 34 16.860 -11.811 -8.996 247 3HD1 LEU 34 1HD1 LEU 34 17.685 -12.858 -7.860 248 1HD2 LEU 34 2HD2 LEU 34 14.361 -10.470 -6.529 249 2HD2 LEU 34 1HD2 LEU 34 14.961 -10.246 -8.162 250 3HD2 LEU 34 3HD2 LEU 34 14.173 -11.750 -7.713 251 H MET 35 H MET 35 18.645 -10.488 -5.751 252 HA MET 35 HA MET 35 20.305 -12.149 -7.436 253 1HB MET 35 2HB MET 35 21.707 -10.098 -7.751 254 2HB MET 35 1HB MET 35 20.005 -9.748 -7.949 255 1HG MET 35 2HG MET 35 19.884 -8.876 -5.708 256 2HG MET 35 1HG MET 35 21.558 -9.250 -5.406 257 1HE MET 35 1HE MET 35 22.556 -7.175 -4.672 258 2HE MET 35 3HE MET 35 23.534 -7.807 -5.997 259 3HE MET 35 2HE MET 35 23.208 -6.079 -5.888 260 H VAL 36 H VAL 36 20.595 -10.920 -4.199 261 HA VAL 36 HA VAL 36 23.315 -11.621 -3.680 262 HB VAL 36 HB VAL 36 20.862 -11.057 -1.935 263 1HG1 VAL 36 2HG1 VAL 36 23.638 -11.899 -0.988 264 2HG1 VAL 36 1HG1 VAL 36 22.517 -11.008 0.029 265 3HG1 VAL 36 3HG1 VAL 36 22.093 -12.611 -0.542 266 1HG2 VAL 36 1HG2 VAL 36 22.189 -9.223 -3.188 267 2HG2 VAL 36 3HG2 VAL 36 21.988 -8.989 -1.460 268 3HG2 VAL 36 2HG2 VAL 36 23.516 -9.574 -2.097 269 H GLY 37 H GLY 37 20.301 -13.252 -2.668 270 1HA GLY 37 2HA GLY 37 21.713 -15.735 -2.029 271 2HA GLY 37 1HA GLY 37 19.981 -15.445 -1.891 272 H GLY 38 H GLY 38 18.768 -15.335 -3.898 273 1HA GLY 38 2HA GLY 38 19.704 -16.219 -6.439 274 2HA GLY 38 1HA GLY 38 19.108 -17.625 -5.548 275 H VAL 39 H VAL 39 16.966 -17.241 -4.471 276 HA VAL 39 HA VAL 39 15.102 -15.577 -6.067 277 HB VAL 39 HB VAL 39 14.539 -18.466 -5.179 278 1HG1 VAL 39 3HG1 VAL 39 13.100 -16.589 -7.119 279 2HG1 VAL 39 2HG1 VAL 39 12.645 -18.258 -6.823 280 3HG1 VAL 39 1HG1 VAL 39 12.509 -17.072 -5.540 281 1HG2 VAL 39 2HG2 VAL 39 15.493 -17.436 -7.888 282 2HG2 VAL 39 1HG2 VAL 39 16.288 -18.624 -6.868 283 3HG2 VAL 39 3HG2 VAL 39 14.775 -19.021 -7.659 284 H VAL 40 H VAL 40 16.034 -14.592 -4.042 285 HA VAL 40 HA VAL 40 15.710 -13.553 -2.018 286 HB VAL 40 HB VAL 40 12.893 -14.679 -2.405 287 1HG1 VAL 40 2HG1 VAL 40 13.973 -12.588 -0.458 288 2HG1 VAL 40 1HG1 VAL 40 12.265 -12.724 -0.844 289 3HG1 VAL 40 3HG1 VAL 40 13.091 -14.050 -0.052 290 1HG2 VAL 40 3HG2 VAL 40 14.169 -12.011 -3.112 291 2HG2 VAL 40 2HG2 VAL 40 13.500 -13.200 -4.224 292 3HG2 VAL 40 1HG2 VAL 40 12.437 -12.299 -3.162 No H/Q in entry = 292 Start of MODEL 6 1 1H ASP 1 2H ASP 1 -5.226 -12.788 0.973 2 2H ASP 1 1H ASP 1 -6.109 -12.833 2.422 3 3H ASP 1 3H ASP 1 -5.027 -14.089 2.044 4 HA ASP 1 HA ASP 1 -6.604 -15.208 1.036 5 1HB ASP 1 2HB ASP 1 -8.954 -14.403 1.197 6 2HB ASP 1 1HB ASP 1 -8.111 -14.053 2.692 7 H ALA 2 H ALA 2 -8.526 -14.786 -0.708 8 HA ALA 2 HA ALA 2 -8.906 -14.615 -2.966 9 1HB ALA 2 3HB ALA 2 -9.401 -12.296 -2.185 10 2HB ALA 2 2HB ALA 2 -7.737 -11.832 -2.510 11 3HB ALA 2 1HB ALA 2 -8.801 -12.289 -3.832 12 H GLU 3 H GLU 3 -6.276 -15.576 -2.213 13 HA GLU 3 HA GLU 3 -4.619 -14.847 -4.600 14 1HB GLU 3 2HB GLU 3 -2.760 -15.963 -3.345 15 2HB GLU 3 1HB GLU 3 -3.482 -14.658 -2.430 16 1HG GLU 3 2HG GLU 3 -5.012 -16.807 -1.552 17 2HG GLU 3 1HG GLU 3 -3.485 -17.595 -1.880 18 H PHE 4 H PHE 4 -6.806 -16.160 -5.136 19 HA PHE 4 HA PHE 4 -5.987 -18.958 -5.809 20 1HB PHE 4 2HB PHE 4 -8.929 -18.231 -5.592 21 2HB PHE 4 1HB PHE 4 -8.131 -19.753 -5.249 22 HD1 PHE 4 HD2 PHE 4 -6.363 -19.603 -3.205 23 HD2 PHE 4 HD1 PHE 4 -9.688 -16.988 -3.746 24 HE1 PHE 4 HE2 PHE 4 -6.316 -19.039 -0.820 25 HE2 PHE 4 HE1 PHE 4 -9.634 -16.430 -1.362 26 HZ PHE 4 HZ PHE 4 -7.949 -17.452 0.108 27 H ARG 5 H ARG 5 -5.028 -17.814 -7.567 28 HA ARG 5 HA ARG 5 -4.876 -17.087 -9.762 29 1HB ARG 5 2HB ARG 5 -7.385 -18.836 -9.833 30 2HB ARG 5 1HB ARG 5 -6.717 -18.149 -11.291 31 1HG ARG 5 2HG ARG 5 -5.260 -20.013 -9.367 32 2HG ARG 5 1HG ARG 5 -5.896 -20.459 -10.934 33 1HD ARG 5 2HD ARG 5 -3.521 -18.676 -10.324 34 2HD ARG 5 1HD ARG 5 -3.580 -20.098 -11.357 35 HE ARG 5 HE ARG 5 -5.295 -18.437 -12.659 36 1HH1 ARG 5 2HH1 ARG 5 -2.111 -17.955 -11.361 37 2HH1 ARG 5 1HH1 ARG 5 -1.696 -16.757 -12.538 38 1HH2 ARG 5 1HH2 ARG 5 -4.782 -16.926 -14.154 39 2HH2 ARG 5 2HH2 ARG 5 -3.227 -16.165 -14.141 40 H HIS 6 H HIS 6 -5.241 -15.000 -8.873 41 HA HIS 6 HA HIS 6 -6.293 -12.927 -8.651 42 1HB HIS 6 2HB HIS 6 -6.611 -11.959 -10.942 43 2HB HIS 6 1HB HIS 6 -5.163 -12.945 -10.850 44 HD1 HIS 6 HD1 HIS 6 -5.350 -15.288 -12.051 45 HD2 HIS 6 HD2 HIS 6 -8.603 -12.902 -12.688 46 HE1 HIS 6 HE1 HIS 6 -6.600 -16.298 -13.925 47 H ASP 7 H ASP 7 -8.208 -14.824 -7.849 48 HA ASP 7 HA ASP 7 -10.737 -14.524 -9.099 49 1HB ASP 7 2HB ASP 7 -11.600 -15.424 -6.944 50 2HB ASP 7 1HB ASP 7 -10.218 -16.338 -7.505 51 H SER 8 H SER 8 -12.605 -13.510 -8.107 52 HA SER 8 HA SER 8 -13.783 -11.557 -7.685 53 1HB SER 8 2HB SER 8 -13.509 -10.795 -5.361 54 2HB SER 8 1HB SER 8 -13.122 -12.516 -5.373 55 HG SER 8 HG SER 8 -11.174 -12.033 -4.839 56 H GLY 9 H GLY 9 -13.009 -9.164 -6.415 57 1HA GLY 9 2HA GLY 9 -10.744 -7.855 -7.489 58 2HA GLY 9 1HA GLY 9 -12.064 -7.639 -8.643 59 H TYR 10 H TYR 10 -14.163 -7.052 -7.525 60 HA TYR 10 HA TYR 10 -15.474 -5.503 -6.454 61 1HB TYR 10 2HB TYR 10 -14.867 -6.593 -4.373 62 2HB TYR 10 1HB TYR 10 -13.300 -5.808 -4.317 63 HD1 TYR 10 HD1 TYR 10 -16.921 -4.802 -4.601 64 HD2 TYR 10 HD2 TYR 10 -13.112 -3.981 -2.882 65 HE1 TYR 10 HE1 TYR 10 -17.886 -2.938 -3.346 66 HE2 TYR 10 HE2 TYR 10 -14.079 -2.118 -1.628 67 HH TYR 10 HH TYR 10 -16.289 -1.417 -0.788 68 H GLU 11 H GLU 11 -15.844 -3.386 -6.475 69 HA GLU 11 HA GLU 11 -13.837 -1.630 -7.653 70 1HB GLU 11 2HB GLU 11 -16.688 -1.117 -6.700 71 2HB GLU 11 1HB GLU 11 -15.710 0.060 -7.557 72 1HG GLU 11 2HG GLU 11 -15.493 -1.547 -9.478 73 2HG GLU 11 1HG GLU 11 -16.532 -2.678 -8.626 74 H VAL 12 H VAL 12 -12.320 -0.740 -6.451 75 HA VAL 12 HA VAL 12 -12.899 0.107 -3.655 76 HB VAL 12 HB VAL 12 -10.385 -0.006 -3.388 77 1HG1 VAL 12 2HG1 VAL 12 -11.807 -1.901 -2.697 78 2HG1 VAL 12 1HG1 VAL 12 -11.697 -2.589 -4.312 79 3HG1 VAL 12 3HG1 VAL 12 -10.263 -2.472 -3.304 80 1HG2 VAL 12 1HG2 VAL 12 -9.769 0.262 -5.803 81 2HG2 VAL 12 3HG2 VAL 12 -9.027 -1.156 -5.088 82 3HG2 VAL 12 2HG2 VAL 12 -10.423 -1.336 -6.134 83 H HIS 13 H HIS 13 -11.389 1.886 -3.039 84 HA HIS 13 HA HIS 13 -11.980 4.215 -4.699 85 1HB HIS 13 2HB HIS 13 -11.170 3.703 -1.924 86 2HB HIS 13 1HB HIS 13 -10.139 4.948 -2.601 87 HD1 HIS 13 HD1 HIS 13 -11.256 7.200 -2.926 88 HD2 HIS 13 HD2 HIS 13 -14.013 4.323 -2.039 89 HE1 HIS 13 HE1 HIS 13 -13.389 8.377 -2.554 90 H HIS 14 H HIS 14 -8.923 3.296 -3.252 91 HA HIS 14 HA HIS 14 -7.538 3.278 -5.842 92 1HB HIS 14 2HB HIS 14 -5.938 4.897 -3.966 93 2HB HIS 14 1HB HIS 14 -6.454 5.320 -5.586 94 HD1 HIS 14 HD1 HIS 14 -7.272 5.967 -2.086 95 HD2 HIS 14 HD2 HIS 14 -8.954 6.748 -5.719 96 HE1 HIS 14 HE1 HIS 14 -9.004 7.679 -1.693 97 H GLN 15 H GLN 15 -8.206 1.691 -3.367 98 HA GLN 15 HA GLN 15 -5.905 0.964 -1.912 99 1HB GLN 15 2HB GLN 15 -8.365 -0.595 -2.787 100 2HB GLN 15 1HB GLN 15 -7.132 -1.364 -1.823 101 1HG GLN 15 2HG GLN 15 -8.759 -0.524 -0.257 102 2HG GLN 15 1HG GLN 15 -7.376 0.545 -0.125 103 1HE2 GLN 15 2HE2 GLN 15 -9.109 3.374 -1.412 104 2HE2 GLN 15 1HE2 GLN 15 -7.585 2.727 -1.036 105 H LYS 16 H LYS 16 -7.055 -0.262 -4.987 106 HA LYS 16 HA LYS 16 -5.161 -2.250 -5.444 107 1HB LYS 16 2HB LYS 16 -7.090 -0.696 -7.035 108 2HB LYS 16 1HB LYS 16 -5.660 -1.020 -7.986 109 1HG LYS 16 2HG LYS 16 -7.319 -3.115 -6.525 110 2HG LYS 16 1HG LYS 16 -7.336 -2.812 -8.252 111 1HD LYS 16 2HD LYS 16 -4.683 -3.185 -7.984 112 2HD LYS 16 1HD LYS 16 -5.185 -4.062 -6.551 113 1HE LYS 16 2HE LYS 16 -5.104 -5.694 -8.331 114 2HE LYS 16 1HE LYS 16 -6.809 -5.375 -8.054 115 1HZ LYS 16 1HZ LYS 16 -7.000 -4.742 -10.135 116 2HZ LYS 16 3HZ LYS 16 -5.847 -3.516 -9.911 117 3HZ LYS 16 2HZ LYS 16 -5.354 -5.064 -10.405 118 H LEU 17 H LEU 17 -4.949 1.121 -6.547 119 HA LEU 17 HA LEU 17 -2.285 0.834 -7.552 120 1HB LEU 17 2HB LEU 17 -2.517 3.035 -8.186 121 2HB LEU 17 1HB LEU 17 -4.192 2.709 -7.842 122 HG LEU 17 HG LEU 17 -3.737 3.603 -5.476 123 1HD1 LEU 17 2HD1 LEU 17 -1.058 3.931 -6.680 124 2HD1 LEU 17 1HD1 LEU 17 -1.676 5.484 -6.159 125 3HD1 LEU 17 3HD1 LEU 17 -1.536 4.169 -5.012 126 1HD2 LEU 17 3HD2 LEU 17 -5.001 4.798 -7.271 127 2HD2 LEU 17 2HD2 LEU 17 -4.115 5.915 -6.245 128 3HD2 LEU 17 1HD2 LEU 17 -3.498 5.507 -7.839 129 H VAL 18 H VAL 18 -3.518 1.810 -4.353 130 HA VAL 18 HA VAL 18 -1.154 2.712 -3.169 131 HB VAL 18 HB VAL 18 -3.612 1.235 -2.136 132 1HG1 VAL 18 3HG1 VAL 18 -1.244 2.149 -0.493 133 2HG1 VAL 18 2HG1 VAL 18 -2.847 1.874 0.184 134 3HG1 VAL 18 1HG1 VAL 18 -1.968 0.544 -0.549 135 1HG2 VAL 18 2HG2 VAL 18 -3.596 3.709 -2.927 136 2HG2 VAL 18 1HG2 VAL 18 -4.307 3.361 -1.362 137 3HG2 VAL 18 3HG2 VAL 18 -2.689 4.037 -1.462 138 H PHE 19 H PHE 19 -2.394 -0.604 -3.259 139 HA PHE 19 HA PHE 19 -0.196 -1.898 -2.013 140 1HB PHE 19 2HB PHE 19 -1.867 -3.109 -4.262 141 2HB PHE 19 1HB PHE 19 -1.059 -3.972 -2.966 142 HD1 PHE 19 HD1 PHE 19 -1.906 -2.115 -0.642 143 HD2 PHE 19 HD2 PHE 19 -4.101 -3.821 -3.880 144 HE1 PHE 19 HE1 PHE 19 -3.956 -2.004 0.683 145 HE2 PHE 19 HE2 PHE 19 -6.150 -3.706 -2.540 146 HZ PHE 19 HZ PHE 19 -6.082 -2.798 -0.256 147 H PHE 20 H PHE 20 -0.864 -1.341 -5.412 148 HA PHE 20 HA PHE 20 1.405 -2.508 -6.565 149 1HB PHE 20 2HB PHE 20 -0.002 -1.821 -8.255 150 2HB PHE 20 1HB PHE 20 -0.680 -0.531 -7.300 151 HD1 PHE 20 HD2 PHE 20 2.312 -1.432 -9.302 152 HD2 PHE 20 HD1 PHE 20 -0.098 1.748 -7.808 153 HE1 PHE 20 HE2 PHE 20 3.576 0.166 -10.653 154 HE2 PHE 20 HE1 PHE 20 1.161 3.338 -9.145 155 HZ PHE 20 HZ PHE 20 3.010 2.564 -10.584 156 H ALA 21 H ALA 21 1.008 0.873 -5.589 157 HA ALA 21 HA ALA 21 3.594 1.838 -6.067 158 1HB ALA 21 1HB ALA 21 1.618 3.240 -5.408 159 2HB ALA 21 3HB ALA 21 1.745 2.627 -3.768 160 3HB ALA 21 2HB ALA 21 3.034 3.615 -4.439 161 H GLU 22 H GLU 22 2.382 0.367 -3.093 162 HA GLU 22 HA GLU 22 4.748 0.588 -1.562 163 1HB GLU 22 2HB GLU 22 2.850 -0.119 -0.347 164 2HB GLU 22 1HB GLU 22 2.307 -1.211 -1.586 165 1HG GLU 22 2HG GLU 22 4.815 -1.788 0.030 166 2HG GLU 22 1HG GLU 22 3.227 -2.199 0.649 167 H ASP 23 H ASP 23 3.695 -2.052 -3.662 168 HA ASP 23 HA ASP 23 5.914 -3.759 -3.449 169 1HB ASP 23 2HB ASP 23 3.649 -3.984 -4.826 170 2HB ASP 23 1HB ASP 23 4.566 -3.268 -6.118 171 H VAL 24 H VAL 24 5.303 -1.242 -5.742 172 HA VAL 24 HA VAL 24 7.620 -1.196 -7.261 173 HB VAL 24 HB VAL 24 5.863 1.133 -6.381 174 1HG1 VAL 24 1HG1 VAL 24 7.727 0.865 -8.732 175 2HG1 VAL 24 3HG1 VAL 24 6.505 2.122 -8.554 176 3HG1 VAL 24 2HG1 VAL 24 7.829 2.023 -7.403 177 1HG2 VAL 24 3HG2 VAL 24 5.089 -1.169 -7.739 178 2HG2 VAL 24 2HG2 VAL 24 4.282 0.386 -7.788 179 3HG2 VAL 24 1HG2 VAL 24 5.433 -0.056 -9.042 180 H GLY 25 H GLY 25 6.944 0.598 -4.355 181 1HA GLY 25 2HA GLY 25 9.159 2.181 -3.947 182 2HA GLY 25 1HA GLY 25 8.355 1.354 -2.620 183 H SER 26 H SER 26 8.922 -1.206 -3.149 184 HA SER 26 HA SER 26 11.712 -1.417 -2.304 185 1HB SER 26 2HB SER 26 9.870 -2.786 -1.242 186 2HB SER 26 1HB SER 26 9.711 -3.681 -2.759 187 HG SER 26 HG SER 26 12.302 -3.482 -2.119 188 H ASN 27 H ASN 27 9.798 -2.759 -4.906 189 HA ASN 27 HA ASN 27 11.687 -4.209 -6.316 190 1HB ASN 27 2HB ASN 27 9.181 -2.698 -7.074 191 2HB ASN 27 1HB ASN 27 10.098 -3.495 -8.326 192 1HD2 ASN 27 2HD2 ASN 27 8.431 -6.511 -7.566 193 2HD2 ASN 27 1HD2 ASN 27 9.025 -5.449 -8.750 194 H LYS 28 H LYS 28 10.943 -0.830 -6.861 195 HA LYS 28 HA LYS 28 12.521 -0.313 -9.098 196 1HB LYS 28 2HB LYS 28 12.436 1.994 -8.410 197 2HB LYS 28 1HB LYS 28 10.926 1.226 -7.964 198 1HG LYS 28 2HG LYS 28 12.065 0.836 -5.627 199 2HG LYS 28 1HG LYS 28 13.205 2.064 -6.136 200 1HD LYS 28 2HD LYS 28 10.178 2.472 -6.117 201 2HD LYS 28 1HD LYS 28 11.237 2.948 -4.804 202 1HE LYS 28 2HE LYS 28 12.556 4.340 -6.513 203 2HE LYS 28 1HE LYS 28 11.237 4.039 -7.639 204 1HZ LYS 28 1HZ LYS 28 10.144 4.857 -5.203 205 2HZ LYS 28 3HZ LYS 28 11.384 5.942 -5.615 206 3HZ LYS 28 2HZ LYS 28 10.112 5.653 -6.703 207 H GLY 29 H GLY 29 13.553 -0.624 -5.730 208 1HA GLY 29 2HA GLY 29 16.201 0.365 -5.978 209 2HA GLY 29 1HA GLY 29 15.701 -0.872 -4.820 210 H ALA 30 H ALA 30 15.067 -2.991 -6.146 211 HA ALA 30 HA ALA 30 17.542 -4.102 -7.065 212 1HB ALA 30 1HB ALA 30 14.683 -5.098 -7.501 213 2HB ALA 30 3HB ALA 30 16.125 -6.072 -7.751 214 3HB ALA 30 2HB ALA 30 15.714 -5.509 -6.139 215 H ILE 31 H ILE 31 14.729 -2.994 -8.833 216 HA ILE 31 HA ILE 31 15.466 -3.668 -11.437 217 HB ILE 31 HB ILE 31 13.815 -1.470 -10.142 218 1HG1 ILE 31 2HG1 ILE 31 13.033 -3.909 -11.786 219 2HG1 ILE 31 1HG1 ILE 31 13.092 -3.879 -10.046 220 1HG2 ILE 31 3HG2 ILE 31 13.979 -1.915 -13.143 221 2HG2 ILE 31 2HG2 ILE 31 12.812 -0.885 -12.323 222 3HG2 ILE 31 1HG2 ILE 31 14.510 -0.479 -12.271 223 1HD1 ILE 31 1HD1 ILE 31 11.406 -1.932 -10.125 224 2HD1 ILE 31 3HD1 ILE 31 11.176 -2.340 -11.820 225 3HD1 ILE 31 2HD1 ILE 31 10.802 -3.516 -10.575 226 H ILE 32 H ILE 32 16.198 -0.627 -9.715 227 HA ILE 32 HA ILE 32 17.664 0.526 -11.845 228 HB ILE 32 HB ILE 32 18.027 0.813 -8.809 229 1HG1 ILE 32 2HG1 ILE 32 16.618 2.766 -10.660 230 2HG1 ILE 32 1HG1 ILE 32 15.752 1.387 -10.064 231 1HG2 ILE 32 3HG2 ILE 32 19.066 2.536 -11.111 232 2HG2 ILE 32 2HG2 ILE 32 19.038 3.080 -9.442 233 3HG2 ILE 32 1HG2 ILE 32 20.027 1.707 -9.897 234 1HD1 ILE 32 1HD1 ILE 32 16.427 2.093 -7.692 235 2HD1 ILE 32 3HD1 ILE 32 17.002 3.596 -8.397 236 3HD1 ILE 32 2HD1 ILE 32 15.304 3.166 -8.509 237 H GLY 33 H GLY 33 18.710 -1.547 -9.189 238 1HA GLY 33 2HA GLY 33 21.472 -1.617 -9.757 239 2HA GLY 33 1HA GLY 33 20.591 -2.954 -9.020 240 H LEU 34 H LEU 34 19.006 -3.907 -10.943 241 HA LEU 34 HA LEU 34 20.859 -5.282 -12.660 242 1HB LEU 34 2HB LEU 34 18.734 -6.148 -13.850 243 2HB LEU 34 1HB LEU 34 18.908 -6.506 -12.153 244 HG LEU 34 HG LEU 34 17.468 -4.243 -11.933 245 1HD1 LEU 34 1HD1 LEU 34 17.285 -4.015 -14.471 246 2HD1 LEU 34 3HD1 LEU 34 16.447 -5.554 -14.500 247 3HD1 LEU 34 2HD1 LEU 34 15.728 -4.175 -13.686 248 1HD2 LEU 34 1HD2 LEU 34 16.512 -7.087 -12.370 249 2HD2 LEU 34 3HD2 LEU 34 16.816 -6.275 -10.842 250 3HD2 LEU 34 2HD2 LEU 34 15.440 -5.811 -11.825 251 H MET 35 H MET 35 18.728 -2.515 -13.291 252 HA MET 35 HA MET 35 19.054 -2.404 -16.098 253 1HB MET 35 2HB MET 35 17.394 -1.098 -14.667 254 2HB MET 35 1HB MET 35 18.713 -0.060 -14.165 255 1HG MET 35 2HG MET 35 17.449 0.926 -16.013 256 2HG MET 35 1HG MET 35 19.101 0.621 -16.474 257 1HE MET 35 3HE MET 35 18.408 1.225 -18.876 258 2HE MET 35 2HE MET 35 17.142 0.412 -19.795 259 3HE MET 35 1HE MET 35 16.717 1.418 -18.410 260 H VAL 36 H VAL 36 20.830 -0.937 -13.478 261 HA VAL 36 HA VAL 36 22.760 0.544 -14.889 262 HB VAL 36 HB VAL 36 22.680 -0.779 -12.127 263 1HG1 VAL 36 2HG1 VAL 36 25.004 0.791 -13.339 264 2HG1 VAL 36 1HG1 VAL 36 24.775 0.605 -11.607 265 3HG1 VAL 36 3HG1 VAL 36 25.064 -0.806 -12.606 266 1HG2 VAL 36 3HG2 VAL 36 21.339 1.336 -12.768 267 2HG2 VAL 36 2HG2 VAL 36 22.353 1.450 -11.340 268 3HG2 VAL 36 1HG2 VAL 36 22.883 2.163 -12.856 269 H GLY 37 H GLY 37 23.015 -2.753 -13.561 270 1HA GLY 37 2HA GLY 37 24.370 -3.786 -15.873 271 2HA GLY 37 1HA GLY 37 25.551 -3.388 -14.632 272 H GLY 38 H GLY 38 23.331 -4.125 -12.616 273 1HA GLY 38 2HA GLY 38 22.648 -5.995 -11.423 274 2HA GLY 38 1HA GLY 38 22.840 -6.943 -12.891 275 H VAL 39 H VAL 39 25.741 -5.497 -12.443 276 HA VAL 39 HA VAL 39 26.916 -7.899 -11.222 277 HB VAL 39 HB VAL 39 28.528 -5.530 -12.270 278 1HG1 VAL 39 1HG1 VAL 39 29.716 -7.466 -11.212 279 2HG1 VAL 39 3HG1 VAL 39 28.970 -8.551 -12.374 280 3HG1 VAL 39 2HG1 VAL 39 30.112 -7.333 -12.914 281 1HG2 VAL 39 3HG2 VAL 39 27.002 -7.540 -13.962 282 2HG2 VAL 39 2HG2 VAL 39 27.076 -5.792 -14.138 283 3HG2 VAL 39 1HG2 VAL 39 28.465 -6.771 -14.555 284 H VAL 40 H VAL 40 25.382 -6.068 -9.680 285 HA VAL 40 HA VAL 40 27.033 -4.352 -8.072 286 HB VAL 40 HB VAL 40 24.320 -5.614 -7.413 287 1HG1 VAL 40 3HG1 VAL 40 25.789 -3.202 -6.257 288 2HG1 VAL 40 2HG1 VAL 40 24.096 -3.555 -5.949 289 3HG1 VAL 40 1HG1 VAL 40 25.335 -4.668 -5.402 290 1HG2 VAL 40 2HG2 VAL 40 25.018 -2.984 -8.802 291 2HG2 VAL 40 1HG2 VAL 40 24.197 -4.354 -9.533 292 3HG2 VAL 40 3HG2 VAL 40 23.403 -3.430 -8.274 No H/Q in entry = 292 Start of MODEL 7 1 1H ASP 1 1H ASP 1 -28.370 1.511 -22.489 2 2H ASP 1 3H ASP 1 -28.890 0.380 -23.644 3 3H ASP 1 2H ASP 1 -29.776 1.805 -23.392 4 HA ASP 1 HA ASP 1 -30.997 0.840 -21.864 5 1HB ASP 1 2HB ASP 1 -29.160 -1.563 -22.308 6 2HB ASP 1 1HB ASP 1 -30.690 -1.626 -21.444 7 H ALA 2 H ALA 2 -31.104 0.116 -19.660 8 HA ALA 2 HA ALA 2 -28.687 0.035 -18.013 9 1HB ALA 2 1HB ALA 2 -29.258 2.541 -18.472 10 2HB ALA 2 3HB ALA 2 -30.668 2.283 -17.461 11 3HB ALA 2 2HB ALA 2 -29.056 2.081 -16.793 12 H GLU 3 H GLU 3 -29.065 -1.113 -16.219 13 HA GLU 3 HA GLU 3 -31.625 -2.423 -15.863 14 1HB GLU 3 2HB GLU 3 -29.306 -2.412 -13.891 15 2HB GLU 3 1HB GLU 3 -30.561 -3.617 -14.041 16 1HG GLU 3 2HG GLU 3 -29.043 -4.754 -15.322 17 2HG GLU 3 1HG GLU 3 -29.537 -3.673 -16.609 18 H PHE 4 H PHE 4 -30.231 0.429 -14.709 19 HA PHE 4 HA PHE 4 -30.851 2.054 -13.210 20 1HB PHE 4 2HB PHE 4 -33.144 1.319 -14.594 21 2HB PHE 4 1HB PHE 4 -33.683 1.054 -12.948 22 HD1 PHE 4 HD2 PHE 4 -32.391 3.565 -15.333 23 HD2 PHE 4 HD1 PHE 4 -33.943 2.943 -11.409 24 HE1 PHE 4 HE2 PHE 4 -32.683 5.984 -15.060 25 HE2 PHE 4 HE1 PHE 4 -34.232 5.362 -11.143 26 HZ PHE 4 HZ PHE 4 -33.604 6.889 -12.966 27 H ARG 5 H ARG 5 -30.111 -0.646 -12.357 28 HA ARG 5 HA ARG 5 -30.617 -0.354 -9.455 29 1HB ARG 5 2HB ARG 5 -31.182 -2.904 -11.061 30 2HB ARG 5 1HB ARG 5 -31.115 -2.857 -9.309 31 1HG ARG 5 2HG ARG 5 -32.985 -1.178 -9.303 32 2HG ARG 5 1HG ARG 5 -33.091 -1.321 -11.050 33 1HD ARG 5 2HD ARG 5 -33.422 -3.863 -10.677 34 2HD ARG 5 1HD ARG 5 -33.698 -3.459 -8.980 35 HE ARG 5 HE ARG 5 -35.330 -1.731 -10.487 36 1HH1 ARG 5 2HH1 ARG 5 -34.949 -5.135 -9.944 37 2HH1 ARG 5 1HH1 ARG 5 -36.622 -5.481 -10.217 38 1HH2 ARG 5 1HH2 ARG 5 -37.446 -2.143 -10.838 39 2HH2 ARG 5 2HH2 ARG 5 -38.065 -3.758 -10.733 40 H HIS 6 H HIS 6 -28.431 0.227 -11.081 41 HA HIS 6 HA HIS 6 -26.350 -1.348 -9.796 42 1HB HIS 6 2HB HIS 6 -25.232 -1.968 -11.955 43 2HB HIS 6 1HB HIS 6 -26.867 -2.612 -11.956 44 HD1 HIS 6 HD1 HIS 6 -28.543 -0.426 -12.962 45 HD2 HIS 6 HD2 HIS 6 -24.747 -0.864 -14.405 46 HE1 HIS 6 HE1 HIS 6 -28.479 0.744 -15.135 47 H ASP 7 H ASP 7 -27.534 1.328 -10.134 48 HA ASP 7 HA ASP 7 -25.270 2.997 -11.006 49 1HB ASP 7 2HB ASP 7 -27.204 4.791 -10.319 50 2HB ASP 7 1HB ASP 7 -27.144 4.039 -11.899 51 H SER 8 H SER 8 -23.922 3.814 -9.587 52 HA SER 8 HA SER 8 -22.900 4.412 -7.592 53 1HB SER 8 2HB SER 8 -24.932 6.060 -7.684 54 2HB SER 8 1HB SER 8 -25.704 5.008 -6.489 55 HG SER 8 HG SER 8 -24.397 5.771 -5.062 56 H GLY 9 H GLY 9 -23.357 1.737 -7.948 57 1HA GLY 9 2HA GLY 9 -24.573 0.426 -5.682 58 2HA GLY 9 1HA GLY 9 -23.478 -0.320 -6.846 59 H TYR 10 H TYR 10 -21.185 0.409 -6.648 60 HA TYR 10 HA TYR 10 -20.166 1.380 -4.132 61 1HB TYR 10 2HB TYR 10 -20.791 -0.856 -3.275 62 2HB TYR 10 1HB TYR 10 -20.000 -1.640 -4.634 63 HD1 TYR 10 HD1 TYR 10 -19.330 0.574 -1.692 64 HD2 TYR 10 HD2 TYR 10 -17.662 -2.137 -4.526 65 HE1 TYR 10 HE1 TYR 10 -17.208 0.596 -0.469 66 HE2 TYR 10 HE2 TYR 10 -15.544 -2.112 -3.299 67 HH TYR 10 HH TYR 10 -14.476 -0.074 -1.516 68 H GLU 11 H GLU 11 -17.953 1.523 -4.050 69 HA GLU 11 HA GLU 11 -16.174 0.622 -6.134 70 1HB GLU 11 2HB GLU 11 -17.544 2.681 -7.101 71 2HB GLU 11 1HB GLU 11 -16.575 3.648 -6.016 72 1HG GLU 11 2HG GLU 11 -15.191 1.667 -7.861 73 2HG GLU 11 1HG GLU 11 -15.776 3.174 -8.531 74 H VAL 12 H VAL 12 -14.051 0.880 -5.486 75 HA VAL 12 HA VAL 12 -13.613 1.501 -2.654 76 HB VAL 12 HB VAL 12 -11.269 0.727 -3.148 77 1HG1 VAL 12 2HG1 VAL 12 -13.410 -1.066 -4.348 78 2HG1 VAL 12 1HG1 VAL 12 -11.805 -1.584 -3.860 79 3HG1 VAL 12 3HG1 VAL 12 -12.935 -0.993 -2.657 80 1HG2 VAL 12 2HG2 VAL 12 -11.115 1.690 -5.485 81 2HG2 VAL 12 1HG2 VAL 12 -10.604 0.017 -5.393 82 3HG2 VAL 12 3HG2 VAL 12 -12.184 0.414 -6.045 83 H HIS 13 H HIS 13 -10.948 2.511 -3.075 84 HA HIS 13 HA HIS 13 -11.507 5.324 -3.967 85 1HB HIS 13 2HB HIS 13 -10.017 4.235 -1.544 86 2HB HIS 13 1HB HIS 13 -9.740 5.874 -2.132 87 HD1 HIS 13 HD1 HIS 13 -12.583 3.761 -0.909 88 HD2 HIS 13 HD2 HIS 13 -11.698 7.705 -1.466 89 HE1 HIS 13 HE1 HIS 13 -14.448 5.036 0.087 90 H HIS 14 H HIS 14 -8.542 3.810 -2.903 91 HA HIS 14 HA HIS 14 -7.520 3.531 -5.641 92 1HB HIS 14 2HB HIS 14 -5.481 4.950 -4.052 93 2HB HIS 14 1HB HIS 14 -6.140 5.404 -5.610 94 HD1 HIS 14 HD1 HIS 14 -6.379 6.230 -2.066 95 HD2 HIS 14 HD2 HIS 14 -8.419 7.183 -5.468 96 HE1 HIS 14 HE1 HIS 14 -7.781 8.181 -1.507 97 H GLN 15 H GLN 15 -8.080 2.031 -3.100 98 HA GLN 15 HA GLN 15 -5.807 1.052 -1.820 99 1HB GLN 15 2HB GLN 15 -8.267 0.391 -1.442 100 2HB GLN 15 1HB GLN 15 -8.078 -0.757 -2.753 101 1HG GLN 15 2HG GLN 15 -6.139 -1.801 -1.490 102 2HG GLN 15 1HG GLN 15 -6.461 -0.700 -0.158 103 1HE2 GLN 15 2HE2 GLN 15 -9.629 -2.311 0.632 104 2HE2 GLN 15 1HE2 GLN 15 -8.972 -0.753 0.487 105 H LYS 16 H LYS 16 -7.128 -0.043 -4.863 106 HA LYS 16 HA LYS 16 -5.389 -2.152 -5.471 107 1HB LYS 16 2HB LYS 16 -5.844 -1.484 -7.929 108 2HB LYS 16 1HB LYS 16 -7.229 -1.840 -6.930 109 1HG LYS 16 2HG LYS 16 -8.102 0.169 -7.507 110 2HG LYS 16 1HG LYS 16 -6.865 0.951 -6.555 111 1HD LYS 16 2HD LYS 16 -5.355 0.716 -8.684 112 2HD LYS 16 1HD LYS 16 -6.847 0.371 -9.530 113 1HE LYS 16 2HE LYS 16 -7.787 2.532 -8.928 114 2HE LYS 16 1HE LYS 16 -6.481 2.853 -7.796 115 1HZ LYS 16 1HZ LYS 16 -5.356 2.297 -10.289 116 2HZ LYS 16 3HZ LYS 16 -6.593 3.439 -10.513 117 3HZ LYS 16 2HZ LYS 16 -5.336 3.752 -9.413 118 H LEU 17 H LEU 17 -4.962 1.176 -6.651 119 HA LEU 17 HA LEU 17 -2.320 0.694 -7.636 120 1HB LEU 17 2HB LEU 17 -2.371 2.906 -8.321 121 2HB LEU 17 1HB LEU 17 -4.072 2.639 -8.082 122 HG LEU 17 HG LEU 17 -3.712 3.596 -5.690 123 1HD1 LEU 17 3HD1 LEU 17 -0.989 3.840 -6.798 124 2HD1 LEU 17 2HD1 LEU 17 -1.608 5.424 -6.388 125 3HD1 LEU 17 1HD1 LEU 17 -1.538 4.171 -5.169 126 1HD2 LEU 17 2HD2 LEU 17 -3.422 5.351 -8.163 127 2HD2 LEU 17 1HD2 LEU 17 -4.934 4.757 -7.499 128 3HD2 LEU 17 3HD2 LEU 17 -3.970 5.908 -6.588 129 H VAL 18 H VAL 18 -3.476 1.837 -4.465 130 HA VAL 18 HA VAL 18 -1.053 2.694 -3.361 131 HB VAL 18 HB VAL 18 -3.513 1.316 -2.201 132 1HG1 VAL 18 2HG1 VAL 18 -1.048 2.251 -0.737 133 2HG1 VAL 18 1HG1 VAL 18 -2.625 2.214 0.043 134 3HG1 VAL 18 3HG1 VAL 18 -1.923 0.730 -0.578 135 1HG2 VAL 18 2HG2 VAL 18 -3.453 3.769 -3.162 136 2HG2 VAL 18 1HG2 VAL 18 -4.238 3.472 -1.623 137 3HG2 VAL 18 3HG2 VAL 18 -2.620 4.153 -1.668 138 H PHE 19 H PHE 19 -2.456 -0.562 -3.199 139 HA PHE 19 HA PHE 19 -0.343 -1.939 -1.973 140 1HB PHE 19 2HB PHE 19 -2.478 -2.743 -3.973 141 2HB PHE 19 1HB PHE 19 -1.263 -3.917 -3.506 142 HD1 PHE 19 HD2 PHE 19 -3.023 -1.284 -1.419 143 HD2 PHE 19 HD1 PHE 19 -2.330 -5.443 -2.096 144 HE1 PHE 19 HE2 PHE 19 -4.283 -1.826 0.596 145 HE2 PHE 19 HE1 PHE 19 -3.600 -5.971 -0.069 146 HZ PHE 19 HZ PHE 19 -4.580 -4.167 1.283 147 H PHE 20 H PHE 20 -0.909 -1.412 -5.395 148 HA PHE 20 HA PHE 20 1.373 -2.661 -6.471 149 1HB PHE 20 2HB PHE 20 0.004 -2.023 -8.205 150 2HB PHE 20 1HB PHE 20 -0.693 -0.705 -7.305 151 HD1 PHE 20 HD1 PHE 20 2.393 -1.641 -9.160 152 HD2 PHE 20 HD2 PHE 20 -0.186 1.540 -7.979 153 HE1 PHE 20 HE1 PHE 20 3.651 -0.090 -10.570 154 HE2 PHE 20 HE2 PHE 20 1.069 3.083 -9.371 155 HZ PHE 20 HZ PHE 20 2.999 2.284 -10.685 156 H ALA 21 H ALA 21 0.960 0.717 -5.530 157 HA ALA 21 HA ALA 21 3.516 1.734 -5.991 158 1HB ALA 21 1HB ALA 21 1.349 2.946 -5.182 159 2HB ALA 21 3HB ALA 21 1.877 2.541 -3.557 160 3HB ALA 21 2HB ALA 21 2.881 3.553 -4.579 161 H GLU 22 H GLU 22 2.371 0.147 -3.049 162 HA GLU 22 HA GLU 22 4.752 0.446 -1.518 163 1HB GLU 22 2HB GLU 22 2.557 -1.663 -1.544 164 2HB GLU 22 1HB GLU 22 3.988 -1.970 -0.586 165 1HG GLU 22 2HG GLU 22 2.553 -0.901 0.951 166 2HG GLU 22 1HG GLU 22 3.597 0.408 0.434 167 H ASP 23 H ASP 23 3.826 -2.188 -3.666 168 HA ASP 23 HA ASP 23 6.141 -3.773 -3.541 169 1HB ASP 23 2HB ASP 23 3.905 -4.109 -4.902 170 2HB ASP 23 1HB ASP 23 4.717 -3.239 -6.173 171 H VAL 24 H VAL 24 5.383 -1.204 -5.726 172 HA VAL 24 HA VAL 24 7.733 -0.967 -7.224 173 HB VAL 24 HB VAL 24 5.838 1.257 -6.330 174 1HG1 VAL 24 1HG1 VAL 24 7.832 2.100 -7.471 175 2HG1 VAL 24 3HG1 VAL 24 7.509 1.025 -8.830 176 3HG1 VAL 24 2HG1 VAL 24 6.379 2.319 -8.433 177 1HG2 VAL 24 1HG2 VAL 24 5.134 -1.107 -7.674 178 2HG2 VAL 24 3HG2 VAL 24 4.237 0.397 -7.661 179 3HG2 VAL 24 2HG2 VAL 24 5.359 0.047 -8.967 180 H GLY 25 H GLY 25 6.867 0.693 -4.281 181 1HA GLY 25 2HA GLY 25 9.019 2.381 -3.807 182 2HA GLY 25 1HA GLY 25 8.154 1.556 -2.514 183 H SER 26 H SER 26 8.744 -0.964 -2.826 184 HA SER 26 HA SER 26 11.186 -1.440 -1.558 185 1HB SER 26 2HB SER 26 10.072 -3.473 -3.555 186 2HB SER 26 1HB SER 26 10.832 -3.779 -1.988 187 HG SER 26 HG SER 26 8.263 -3.199 -2.566 188 H ASN 27 H ASN 27 10.549 -1.877 -4.957 189 HA ASN 27 HA ASN 27 13.239 -2.309 -5.810 190 1HB ASN 27 2HB ASN 27 10.577 -1.819 -7.052 191 2HB ASN 27 1HB ASN 27 11.894 -1.258 -8.051 192 1HD2 ASN 27 2HD2 ASN 27 13.085 -4.529 -8.782 193 2HD2 ASN 27 1HD2 ASN 27 13.445 -2.872 -8.831 194 H LYS 28 H LYS 28 11.278 0.539 -5.913 195 HA LYS 28 HA LYS 28 12.870 2.435 -7.126 196 1HB LYS 28 2HB LYS 28 10.652 2.366 -5.267 197 2HB LYS 28 1HB LYS 28 11.714 3.677 -4.806 198 1HG LYS 28 2HG LYS 28 11.456 4.762 -6.931 199 2HG LYS 28 1HG LYS 28 10.837 3.307 -7.692 200 1HD LYS 28 2HD LYS 28 8.898 4.642 -7.336 201 2HD LYS 28 1HD LYS 28 8.845 3.451 -6.053 202 1HE LYS 28 2HE LYS 28 9.989 5.157 -4.532 203 2HE LYS 28 1HE LYS 28 9.783 6.339 -5.820 204 1HZ LYS 28 3HZ LYS 28 7.341 5.042 -5.417 205 2HZ LYS 28 2HZ LYS 28 7.938 5.522 -3.902 206 3HZ LYS 28 1HZ LYS 28 7.737 6.669 -5.137 207 H GLY 29 H GLY 29 13.035 1.473 -3.709 208 1HA GLY 29 2HA GLY 29 15.039 3.187 -2.784 209 2HA GLY 29 1HA GLY 29 14.858 1.525 -2.218 210 H ALA 30 H ALA 30 15.526 -0.025 -4.200 211 HA ALA 30 HA ALA 30 18.395 0.167 -4.345 212 1HB ALA 30 2HB ALA 30 17.124 -1.991 -4.528 213 2HB ALA 30 1HB ALA 30 16.524 -1.496 -6.102 214 3HB ALA 30 3HB ALA 30 18.241 -1.792 -5.867 215 H ILE 31 H ILE 31 15.937 0.728 -6.769 216 HA ILE 31 HA ILE 31 17.443 1.361 -9.014 217 HB ILE 31 HB ILE 31 14.766 2.249 -7.895 218 1HG1 ILE 31 2HG1 ILE 31 15.526 0.487 -10.253 219 2HG1 ILE 31 1HG1 ILE 31 15.144 -0.106 -8.659 220 1HG2 ILE 31 1HG2 ILE 31 15.781 3.047 -10.639 221 2HG2 ILE 31 3HG2 ILE 31 14.136 3.254 -10.045 222 3HG2 ILE 31 2HG2 ILE 31 15.444 4.139 -9.296 223 1HD1 ILE 31 3HD1 ILE 31 12.863 1.063 -8.877 224 2HD1 ILE 31 2HD1 ILE 31 13.244 1.264 -10.582 225 3HD1 ILE 31 1HD1 ILE 31 13.122 -0.343 -9.893 226 H ILE 32 H ILE 32 16.380 3.582 -6.485 227 HA ILE 32 HA ILE 32 17.602 5.921 -7.474 228 HB ILE 32 HB ILE 32 17.047 5.028 -4.596 229 1HG1 ILE 32 2HG1 ILE 32 15.426 6.979 -6.276 230 2HG1 ILE 32 1HG1 ILE 32 15.146 5.272 -6.428 231 1HG2 ILE 32 1HG2 ILE 32 17.731 7.785 -5.721 232 2HG2 ILE 32 3HG2 ILE 32 17.054 7.539 -4.119 233 3HG2 ILE 32 2HG2 ILE 32 18.633 6.888 -4.511 234 1HD1 ILE 32 1HD1 ILE 32 14.854 5.207 -3.865 235 2HD1 ILE 32 3HD1 ILE 32 14.782 6.961 -3.940 236 3HD1 ILE 32 2HD1 ILE 32 13.582 5.994 -4.780 237 H GLY 33 H GLY 33 18.796 3.552 -5.137 238 1HA GLY 33 2HA GLY 33 21.358 4.580 -4.657 239 2HA GLY 33 1HA GLY 33 21.007 2.849 -4.685 240 H LEU 34 H LEU 34 20.283 2.599 -7.360 241 HA LEU 34 HA LEU 34 22.836 2.353 -8.626 242 1HB LEU 34 2HB LEU 34 19.978 2.033 -9.624 243 2HB LEU 34 1HB LEU 34 21.342 1.748 -10.676 244 HG LEU 34 HG LEU 34 21.346 0.369 -7.983 245 1HD1 LEU 34 2HD1 LEU 34 19.594 -0.455 -10.329 246 2HD1 LEU 34 1HD1 LEU 34 20.037 -1.534 -9.016 247 3HD1 LEU 34 3HD1 LEU 34 19.079 -0.104 -8.686 248 1HD2 LEU 34 3HD2 LEU 34 23.212 0.252 -9.791 249 2HD2 LEU 34 2HD2 LEU 34 22.638 -1.278 -9.157 250 3HD2 LEU 34 1HD2 LEU 34 22.090 -0.717 -10.728 251 H MET 35 H MET 35 20.119 4.502 -9.491 252 HA MET 35 HA MET 35 21.550 5.823 -11.592 253 1HB MET 35 2HB MET 35 19.865 7.699 -11.297 254 2HB MET 35 1HB MET 35 19.131 6.118 -11.448 255 1HG MET 35 2HG MET 35 18.868 5.981 -9.054 256 2HG MET 35 1HG MET 35 19.630 7.530 -8.825 257 1HE MET 35 2HE MET 35 18.549 9.777 -9.087 258 2HE MET 35 1HE MET 35 16.868 9.855 -8.556 259 3HE MET 35 3HE MET 35 18.051 8.957 -7.607 260 H VAL 36 H VAL 36 21.408 6.422 -8.164 261 HA VAL 36 HA VAL 36 22.784 8.912 -8.074 262 HB VAL 36 HB VAL 36 22.379 6.631 -6.073 263 1HG1 VAL 36 1HG1 VAL 36 23.886 9.246 -5.637 264 2HG1 VAL 36 3HG1 VAL 36 23.210 8.303 -4.318 265 3HG1 VAL 36 2HG1 VAL 36 24.464 7.616 -5.330 266 1HG2 VAL 36 3HG2 VAL 36 20.457 8.192 -6.781 267 2HG2 VAL 36 2HG2 VAL 36 20.777 8.123 -5.059 268 3HG2 VAL 36 1HG2 VAL 36 21.338 9.493 -6.004 269 H GLY 37 H GLY 37 23.925 5.560 -7.678 270 1HA GLY 37 2HA GLY 37 25.954 4.760 -8.730 271 2HA GLY 37 1HA GLY 37 26.629 6.385 -8.632 272 H GLY 38 H GLY 38 24.904 4.558 -6.186 273 1HA GLY 38 2HA GLY 38 27.362 4.381 -4.486 274 2HA GLY 38 1HA GLY 38 25.832 4.965 -3.827 275 H VAL 39 H VAL 39 24.250 3.187 -5.397 276 HA VAL 39 HA VAL 39 23.050 1.257 -4.985 277 HB VAL 39 HB VAL 39 25.882 0.471 -5.642 278 1HG1 VAL 39 2HG1 VAL 39 23.438 -1.307 -5.343 279 2HG1 VAL 39 1HG1 VAL 39 24.484 -1.644 -6.710 280 3HG1 VAL 39 3HG1 VAL 39 25.126 -1.722 -5.085 281 1HG2 VAL 39 2HG2 VAL 39 24.757 1.887 -7.290 282 2HG2 VAL 39 1HG2 VAL 39 25.005 0.285 -7.957 283 3HG2 VAL 39 3HG2 VAL 39 23.419 0.750 -7.364 284 H VAL 40 H VAL 40 23.925 2.478 -2.635 285 HA VAL 40 HA VAL 40 25.019 0.561 -0.764 286 HB VAL 40 HB VAL 40 23.381 3.073 -0.150 287 1HG1 VAL 40 3HG1 VAL 40 25.421 1.478 1.475 288 2HG1 VAL 40 2HG1 VAL 40 24.759 3.028 1.969 289 3HG1 VAL 40 1HG1 VAL 40 23.706 1.634 1.825 290 1HG2 VAL 40 3HG2 VAL 40 26.351 2.716 -0.748 291 2HG2 VAL 40 2HG2 VAL 40 25.213 3.766 -1.576 292 3HG2 VAL 40 1HG2 VAL 40 25.708 4.134 0.064 No H/Q in entry = 292 Start of MODEL 8 1 1H ASP 1 2H ASP 1 -12.082 -13.341 -25.992 2 2H ASP 1 1H ASP 1 -13.419 -14.383 -26.048 3 3H ASP 1 3H ASP 1 -13.304 -13.090 -27.142 4 HA ASP 1 HA ASP 1 -14.382 -11.777 -25.770 5 1HB ASP 1 2HB ASP 1 -15.200 -12.760 -23.536 6 2HB ASP 1 1HB ASP 1 -15.644 -13.677 -24.963 7 H ALA 2 H ALA 2 -14.207 -10.403 -23.909 8 HA ALA 2 HA ALA 2 -11.400 -10.059 -23.044 9 1HB ALA 2 2HB ALA 2 -13.863 -8.295 -22.804 10 2HB ALA 2 1HB ALA 2 -12.267 -7.839 -22.221 11 3HB ALA 2 3HB ALA 2 -12.531 -8.099 -23.938 12 H GLU 3 H GLU 3 -11.631 -12.004 -21.757 13 HA GLU 3 HA GLU 3 -12.614 -11.402 -18.988 14 1HB GLU 3 2HB GLU 3 -12.788 -14.087 -20.435 15 2HB GLU 3 1HB GLU 3 -13.260 -13.799 -18.776 16 1HG GLU 3 2HG GLU 3 -14.991 -12.183 -19.500 17 2HG GLU 3 1HG GLU 3 -14.528 -12.404 -21.177 18 H PHE 4 H PHE 4 -10.142 -10.794 -19.735 19 HA PHE 4 HA PHE 4 -8.298 -12.968 -18.899 20 1HB PHE 4 2HB PHE 4 -6.628 -10.855 -19.454 21 2HB PHE 4 1HB PHE 4 -7.212 -11.952 -20.675 22 HD1 PHE 4 HD1 PHE 4 -8.345 -8.778 -18.969 23 HD2 PHE 4 HD2 PHE 4 -8.165 -11.022 -22.593 24 HE1 PHE 4 HE1 PHE 4 -9.393 -6.926 -20.173 25 HE2 PHE 4 HE2 PHE 4 -9.213 -9.159 -23.788 26 HZ PHE 4 HZ PHE 4 -9.830 -7.108 -22.584 27 H ARG 5 H ARG 5 -9.508 -12.768 -16.886 28 HA ARG 5 HA ARG 5 -9.535 -12.357 -14.595 29 1HB ARG 5 2HB ARG 5 -7.018 -12.570 -14.885 30 2HB ARG 5 1HB ARG 5 -6.916 -10.836 -15.108 31 1HG ARG 5 2HG ARG 5 -8.196 -10.727 -12.788 32 2HG ARG 5 1HG ARG 5 -7.653 -12.381 -12.610 33 1HD ARG 5 2HD ARG 5 -5.403 -11.764 -12.413 34 2HD ARG 5 1HD ARG 5 -5.593 -10.340 -13.433 35 HE ARG 5 HE ARG 5 -7.033 -10.162 -10.902 36 1HH1 ARG 5 2HH1 ARG 5 -4.036 -9.650 -12.560 37 2HH1 ARG 5 1HH1 ARG 5 -3.497 -8.434 -11.457 38 1HH2 ARG 5 1HH2 ARG 5 -6.381 -8.645 -9.486 39 2HH2 ARG 5 2HH2 ARG 5 -4.849 -7.856 -9.670 40 H HIS 6 H HIS 6 -11.391 -11.104 -14.985 41 HA HIS 6 HA HIS 6 -11.157 -8.184 -15.154 42 1HB HIS 6 2HB HIS 6 -12.918 -9.632 -16.407 43 2HB HIS 6 1HB HIS 6 -13.728 -9.808 -14.857 44 HD1 HIS 6 HD1 HIS 6 -12.633 -7.049 -17.157 45 HD2 HIS 6 HD2 HIS 6 -15.322 -7.647 -14.144 46 HE1 HIS 6 HE1 HIS 6 -14.009 -5.005 -17.038 47 H ASP 7 H ASP 7 -9.951 -9.019 -12.931 48 HA ASP 7 HA ASP 7 -11.501 -9.251 -10.572 49 1HB ASP 7 2HB ASP 7 -9.362 -8.853 -9.445 50 2HB ASP 7 1HB ASP 7 -9.090 -9.879 -10.836 51 H SER 8 H SER 8 -11.174 -7.609 -8.750 52 HA SER 8 HA SER 8 -11.831 -5.595 -7.808 53 1HB SER 8 2HB SER 8 -9.617 -4.943 -9.023 54 2HB SER 8 1HB SER 8 -10.640 -4.215 -10.271 55 HG SER 8 HG SER 8 -11.014 -2.654 -8.953 56 H GLY 9 H GLY 9 -13.738 -6.939 -9.364 57 1HA GLY 9 2HA GLY 9 -15.212 -5.366 -11.204 58 2HA GLY 9 1HA GLY 9 -15.905 -6.639 -10.194 59 H TYR 10 H TYR 10 -15.325 -5.578 -7.718 60 HA TYR 10 HA TYR 10 -17.535 -3.799 -7.269 61 1HB TYR 10 2HB TYR 10 -17.017 -5.193 -5.419 62 2HB TYR 10 1HB TYR 10 -15.288 -4.957 -5.595 63 HD1 TYR 10 HD2 TYR 10 -18.413 -3.406 -4.343 64 HD2 TYR 10 HD1 TYR 10 -14.169 -3.073 -4.542 65 HE1 TYR 10 HE2 TYR 10 -18.465 -1.654 -2.634 66 HE2 TYR 10 HE1 TYR 10 -14.231 -1.323 -2.832 67 HH TYR 10 HH TYR 10 -16.664 -0.785 -0.833 68 H GLU 11 H GLU 11 -14.127 -3.424 -7.684 69 HA GLU 11 HA GLU 11 -12.730 -1.641 -8.073 70 1HB GLU 11 2HB GLU 11 -14.702 -1.090 -9.682 71 2HB GLU 11 1HB GLU 11 -15.197 0.101 -8.497 72 1HG GLU 11 2HG GLU 11 -12.529 0.736 -8.703 73 2HG GLU 11 1HG GLU 11 -12.806 0.077 -10.306 74 H VAL 12 H VAL 12 -11.705 -1.104 -6.303 75 HA VAL 12 HA VAL 12 -12.972 0.077 -3.975 76 HB VAL 12 HB VAL 12 -10.653 0.021 -3.046 77 1HG1 VAL 12 3HG1 VAL 12 -12.035 -2.064 -3.052 78 2HG1 VAL 12 2HG1 VAL 12 -11.289 -2.534 -4.572 79 3HG1 VAL 12 1HG1 VAL 12 -10.315 -2.398 -3.117 80 1HG2 VAL 12 1HG2 VAL 12 -9.899 -0.610 -5.936 81 2HG2 VAL 12 3HG2 VAL 12 -9.226 0.615 -4.875 82 3HG2 VAL 12 2HG2 VAL 12 -8.866 -1.079 -4.602 83 H HIS 13 H HIS 13 -11.324 1.857 -3.065 84 HA HIS 13 HA HIS 13 -11.936 4.265 -4.596 85 1HB HIS 13 2HB HIS 13 -11.074 3.603 -1.857 86 2HB HIS 13 1HB HIS 13 -10.106 4.926 -2.477 87 HD1 HIS 13 HD1 HIS 13 -13.232 4.392 -0.917 88 HD2 HIS 13 HD2 HIS 13 -11.895 7.050 -3.713 89 HE1 HIS 13 HE1 HIS 13 -14.843 6.261 -0.926 90 H HIS 14 H HIS 14 -8.884 3.300 -3.186 91 HA HIS 14 HA HIS 14 -7.474 3.396 -5.753 92 1HB HIS 14 2HB HIS 14 -5.887 4.934 -3.809 93 2HB HIS 14 1HB HIS 14 -6.415 5.440 -5.397 94 HD1 HIS 14 HD1 HIS 14 -7.214 5.907 -1.862 95 HD2 HIS 14 HD2 HIS 14 -8.926 6.871 -5.440 96 HE1 HIS 14 HE1 HIS 14 -8.950 7.590 -1.371 97 H GLN 15 H GLN 15 -8.160 1.760 -3.274 98 HA GLN 15 HA GLN 15 -5.857 0.952 -1.873 99 1HB GLN 15 2HB GLN 15 -8.500 -0.209 -2.541 100 2HB GLN 15 1HB GLN 15 -7.300 -1.434 -2.219 101 1HG GLN 15 2HG GLN 15 -6.928 -0.620 0.009 102 2HG GLN 15 1HG GLN 15 -7.693 0.925 -0.336 103 1HE2 GLN 15 2HE2 GLN 15 -10.115 -2.364 0.176 104 2HE2 GLN 15 1HE2 GLN 15 -8.546 -2.582 -0.438 105 H LYS 16 H LYS 16 -7.077 -0.219 -4.940 106 HA LYS 16 HA LYS 16 -5.253 -2.218 -5.518 107 1HB LYS 16 2HB LYS 16 -7.082 -0.434 -7.020 108 2HB LYS 16 1HB LYS 16 -5.725 -0.938 -7.996 109 1HG LYS 16 2HG LYS 16 -7.436 -2.888 -6.400 110 2HG LYS 16 1HG LYS 16 -7.758 -2.467 -8.073 111 1HD LYS 16 2HD LYS 16 -5.306 -3.115 -8.549 112 2HD LYS 16 1HD LYS 16 -5.281 -3.809 -6.941 113 1HE LYS 16 2HE LYS 16 -7.041 -5.400 -7.494 114 2HE LYS 16 1HE LYS 16 -7.400 -4.571 -9.003 115 1HZ LYS 16 3HZ LYS 16 -4.698 -5.264 -9.014 116 2HZ LYS 16 2HZ LYS 16 -5.595 -6.634 -8.559 117 3HZ LYS 16 1HZ LYS 16 -5.950 -5.834 -10.013 118 H LEU 17 H LEU 17 -4.963 1.169 -6.510 119 HA LEU 17 HA LEU 17 -2.314 0.869 -7.532 120 1HB LEU 17 2HB LEU 17 -2.553 3.085 -8.134 121 2HB LEU 17 1HB LEU 17 -4.222 2.773 -7.746 122 HG LEU 17 HG LEU 17 -3.682 3.610 -5.382 123 1HD1 LEU 17 1HD1 LEU 17 -1.036 3.905 -6.641 124 2HD1 LEU 17 3HD1 LEU 17 -1.610 5.473 -6.118 125 3HD1 LEU 17 2HD1 LEU 17 -1.474 4.162 -4.966 126 1HD2 LEU 17 1HD2 LEU 17 -4.995 4.860 -7.089 127 2HD2 LEU 17 3HD2 LEU 17 -4.041 5.952 -6.097 128 3HD2 LEU 17 2HD2 LEU 17 -3.509 5.547 -7.724 129 H VAL 18 H VAL 18 -3.503 1.794 -4.304 130 HA VAL 18 HA VAL 18 -1.110 2.647 -3.134 131 HB VAL 18 HB VAL 18 -3.578 1.199 -2.084 132 1HG1 VAL 18 1HG1 VAL 18 -1.171 2.054 -0.470 133 2HG1 VAL 18 3HG1 VAL 18 -2.767 1.792 0.230 134 3HG1 VAL 18 2HG1 VAL 18 -1.919 0.460 -0.537 135 1HG2 VAL 18 3HG2 VAL 18 -3.581 3.660 -2.845 136 2HG2 VAL 18 2HG2 VAL 18 -4.191 3.341 -1.233 137 3HG2 VAL 18 1HG2 VAL 18 -2.572 3.986 -1.447 138 H PHE 19 H PHE 19 -2.404 -0.639 -3.269 139 HA PHE 19 HA PHE 19 -0.254 -2.014 -2.046 140 1HB PHE 19 2HB PHE 19 -1.833 -3.158 -4.392 141 2HB PHE 19 1HB PHE 19 -1.125 -4.039 -3.053 142 HD1 PHE 19 HD1 PHE 19 -2.156 -2.110 -0.808 143 HD2 PHE 19 HD2 PHE 19 -4.062 -3.951 -4.154 144 HE1 PHE 19 HE1 PHE 19 -4.304 -2.016 0.358 145 HE2 PHE 19 HE2 PHE 19 -6.207 -3.853 -2.977 146 HZ PHE 19 HZ PHE 19 -6.334 -2.889 -0.719 147 H PHE 20 H PHE 20 -0.867 -1.393 -5.433 148 HA PHE 20 HA PHE 20 1.428 -2.530 -6.576 149 1HB PHE 20 2HB PHE 20 0.019 -1.888 -8.271 150 2HB PHE 20 1HB PHE 20 -0.713 -0.626 -7.318 151 HD1 PHE 20 HD2 PHE 20 2.356 -1.394 -9.261 152 HD2 PHE 20 HD1 PHE 20 -0.271 1.651 -7.867 153 HE1 PHE 20 HE2 PHE 20 3.554 0.266 -10.614 154 HE2 PHE 20 HE1 PHE 20 0.916 3.302 -9.203 155 HZ PHE 20 HZ PHE 20 2.839 2.625 -10.591 156 H ALA 21 H ALA 21 0.970 0.838 -5.621 157 HA ALA 21 HA ALA 21 3.518 1.870 -6.121 158 1HB ALA 21 2HB ALA 21 1.474 3.198 -5.439 159 2HB ALA 21 1HB ALA 21 1.682 2.620 -3.795 160 3HB ALA 21 3HB ALA 21 2.903 3.651 -4.523 161 H GLU 22 H GLU 22 2.371 0.346 -3.141 162 HA GLU 22 HA GLU 22 4.756 0.658 -1.646 163 1HB GLU 22 2HB GLU 22 2.746 -0.076 -0.523 164 2HB GLU 22 1HB GLU 22 2.516 -1.422 -1.609 165 1HG GLU 22 2HG GLU 22 4.943 -1.236 0.217 166 2HG GLU 22 1HG GLU 22 3.427 -1.923 0.771 167 H ASP 23 H ASP 23 3.702 -2.082 -3.607 168 HA ASP 23 HA ASP 23 5.892 -3.785 -3.420 169 1HB ASP 23 2HB ASP 23 3.704 -4.100 -4.824 170 2HB ASP 23 1HB ASP 23 4.522 -3.213 -6.078 171 H VAL 24 H VAL 24 5.360 -1.283 -5.730 172 HA VAL 24 HA VAL 24 7.754 -1.266 -7.174 173 HB VAL 24 HB VAL 24 5.797 0.965 -6.463 174 1HG1 VAL 24 2HG1 VAL 24 7.883 1.872 -7.452 175 2HG1 VAL 24 1HG1 VAL 24 7.583 0.870 -8.876 176 3HG1 VAL 24 3HG1 VAL 24 6.442 2.131 -8.424 177 1HG2 VAL 24 1HG2 VAL 24 5.195 -1.376 -7.734 178 2HG2 VAL 24 3HG2 VAL 24 4.380 0.147 -8.004 179 3HG2 VAL 24 2HG2 VAL 24 5.648 -0.383 -9.102 180 H GLY 25 H GLY 25 6.846 0.733 -4.462 181 1HA GLY 25 2HA GLY 25 9.071 2.327 -4.031 182 2HA GLY 25 1HA GLY 25 8.107 1.673 -2.703 183 H SER 26 H SER 26 8.546 -0.909 -2.827 184 HA SER 26 HA SER 26 11.155 -1.237 -1.660 185 1HB SER 26 2HB SER 26 9.131 -2.560 -0.949 186 2HB SER 26 1HB SER 26 9.173 -3.424 -2.493 187 HG SER 26 HG SER 26 10.660 -3.818 -0.320 188 H ASN 27 H ASN 27 9.748 -2.932 -4.404 189 HA ASN 27 HA ASN 27 12.166 -3.954 -5.436 190 1HB ASN 27 2HB ASN 27 9.388 -3.509 -6.641 191 2HB ASN 27 1HB ASN 27 10.638 -4.391 -7.493 192 1HD2 ASN 27 2HD2 ASN 27 8.463 -6.287 -4.716 193 2HD2 ASN 27 1HD2 ASN 27 8.061 -4.759 -5.335 194 H LYS 28 H LYS 28 10.172 -1.663 -7.230 195 HA LYS 28 HA LYS 28 12.132 -0.846 -9.049 196 1HB LYS 28 2HB LYS 28 9.517 -0.027 -8.395 197 2HB LYS 28 1HB LYS 28 10.458 1.427 -8.131 198 1HG LYS 28 2HG LYS 28 11.535 0.719 -10.490 199 2HG LYS 28 1HG LYS 28 10.039 -0.180 -10.640 200 1HD LYS 28 2HD LYS 28 9.090 2.296 -9.806 201 2HD LYS 28 1HD LYS 28 10.523 2.773 -10.692 202 1HE LYS 28 2HE LYS 28 8.623 2.736 -12.230 203 2HE LYS 28 1HE LYS 28 9.702 1.419 -12.663 204 1HZ LYS 28 1HZ LYS 28 7.893 0.491 -10.739 205 2HZ LYS 28 3HZ LYS 28 7.013 1.290 -11.949 206 3HZ LYS 28 2HZ LYS 28 8.054 0.014 -12.359 207 H GLY 29 H GLY 29 11.612 0.231 -5.763 208 1HA GLY 29 2HA GLY 29 13.371 2.452 -5.673 209 2HA GLY 29 1HA GLY 29 13.033 1.412 -4.289 210 H ALA 30 H ALA 30 14.095 -0.912 -4.688 211 HA ALA 30 HA ALA 30 16.908 -0.527 -4.439 212 1HB ALA 30 2HB ALA 30 15.704 -2.522 -3.543 213 2HB ALA 30 1HB ALA 30 15.380 -3.073 -5.180 214 3HB ALA 30 3HB ALA 30 17.031 -3.029 -4.575 215 H ILE 31 H ILE 31 14.999 -1.567 -7.168 216 HA ILE 31 HA ILE 31 17.023 -2.198 -8.993 217 HB ILE 31 HB ILE 31 14.176 -1.132 -9.167 218 1HG1 ILE 31 2HG1 ILE 31 15.386 -3.842 -9.825 219 2HG1 ILE 31 1HG1 ILE 31 14.621 -3.438 -8.312 220 1HG2 ILE 31 1HG2 ILE 31 15.821 -1.949 -11.581 221 2HG2 ILE 31 3HG2 ILE 31 14.086 -1.654 -11.576 222 3HG2 ILE 31 2HG2 ILE 31 15.185 -0.339 -11.240 223 1HD1 ILE 31 3HD1 ILE 31 12.509 -2.841 -9.708 224 2HD1 ILE 31 2HD1 ILE 31 13.293 -3.719 -11.013 225 3HD1 ILE 31 1HD1 ILE 31 12.908 -4.536 -9.509 226 H ILE 32 H ILE 32 15.361 0.929 -8.657 227 HA ILE 32 HA ILE 32 16.961 2.351 -10.480 228 HB ILE 32 HB ILE 32 15.627 3.314 -7.894 229 1HG1 ILE 32 2HG1 ILE 32 14.543 3.658 -10.709 230 2HG1 ILE 32 1HG1 ILE 32 14.262 2.166 -9.864 231 1HG2 ILE 32 3HG2 ILE 32 16.661 4.899 -10.293 232 2HG2 ILE 32 2HG2 ILE 32 15.618 5.580 -9.056 233 3HG2 ILE 32 1HG2 ILE 32 17.223 5.020 -8.633 234 1HD1 ILE 32 3HD1 ILE 32 13.314 3.563 -7.918 235 2HD1 ILE 32 2HD1 ILE 32 13.364 4.938 -9.011 236 3HD1 ILE 32 1HD1 ILE 32 12.356 3.552 -9.389 237 H GLY 33 H GLY 33 17.415 1.818 -7.027 238 1HA GLY 33 2HA GLY 33 19.733 3.355 -6.628 239 2HA GLY 33 1HA GLY 33 19.367 1.884 -5.727 240 H LEU 34 H LEU 34 19.601 -0.104 -7.568 241 HA LEU 34 HA LEU 34 22.449 -0.295 -7.839 242 1HB LEU 34 2HB LEU 34 22.068 -2.505 -8.493 243 2HB LEU 34 1HB LEU 34 20.589 -2.152 -7.648 244 HG LEU 34 HG LEU 34 19.755 -1.469 -10.119 245 1HD1 LEU 34 3HD1 LEU 34 22.035 -3.443 -10.565 246 2HD1 LEU 34 2HD1 LEU 34 20.735 -3.228 -11.722 247 3HD1 LEU 34 1HD1 LEU 34 21.809 -1.894 -11.357 248 1HD2 LEU 34 1HD2 LEU 34 18.866 -3.274 -8.539 249 2HD2 LEU 34 3HD2 LEU 34 18.689 -3.620 -10.250 250 3HD2 LEU 34 2HD2 LEU 34 19.969 -4.390 -9.325 251 H MET 35 H MET 35 19.923 0.494 -10.188 252 HA MET 35 HA MET 35 21.504 0.504 -12.525 253 1HB MET 35 2HB MET 35 18.840 1.192 -11.831 254 2HB MET 35 1HB MET 35 19.495 2.690 -12.441 255 1HG MET 35 2HG MET 35 19.160 1.952 -14.512 256 2HG MET 35 1HG MET 35 20.359 0.717 -14.285 257 1HE MET 35 3HE MET 35 19.877 -1.387 -13.033 258 2HE MET 35 2HE MET 35 18.398 -1.284 -12.076 259 3HE MET 35 1HE MET 35 18.496 -2.410 -13.428 260 H VAL 36 H VAL 36 20.787 3.049 -10.267 261 HA VAL 36 HA VAL 36 22.256 5.178 -11.387 262 HB VAL 36 HB VAL 36 21.371 4.509 -8.528 263 1HG1 VAL 36 3HG1 VAL 36 22.747 7.042 -9.546 264 2HG1 VAL 36 2HG1 VAL 36 21.821 6.981 -8.055 265 3HG1 VAL 36 1HG1 VAL 36 23.271 6.012 -8.223 266 1HG2 VAL 36 2HG2 VAL 36 19.719 5.089 -10.463 267 2HG2 VAL 36 1HG2 VAL 36 19.562 5.992 -8.970 268 3HG2 VAL 36 3HG2 VAL 36 20.361 6.716 -10.355 269 H GLY 37 H GLY 37 23.201 2.966 -8.747 270 1HA GLY 37 2HA GLY 37 25.767 2.354 -9.598 271 2HA GLY 37 1HA GLY 37 25.953 3.894 -8.762 272 H GLY 38 H GLY 38 23.975 1.027 -8.105 273 1HA GLY 38 2HA GLY 38 24.248 1.100 -5.274 274 2HA GLY 38 1HA GLY 38 23.805 -0.339 -6.194 275 H VAL 39 H VAL 39 26.117 -0.393 -7.778 276 HA VAL 39 HA VAL 39 28.297 -1.073 -5.877 277 HB VAL 39 HB VAL 39 27.691 -2.607 -8.467 278 1HG1 VAL 39 2HG1 VAL 39 29.982 -2.870 -7.469 279 2HG1 VAL 39 1HG1 VAL 39 29.256 -3.384 -5.958 280 3HG1 VAL 39 3HG1 VAL 39 29.078 -4.369 -7.402 281 1HG2 VAL 39 2HG2 VAL 39 26.648 -3.186 -5.662 282 2HG2 VAL 39 1HG2 VAL 39 25.697 -2.942 -7.119 283 3HG2 VAL 39 3HG2 VAL 39 26.674 -4.389 -6.941 284 H VAL 40 H VAL 40 28.028 1.311 -6.852 285 HA VAL 40 HA VAL 40 29.118 3.062 -7.830 286 HB VAL 40 HB VAL 40 31.126 0.892 -8.597 287 1HG1 VAL 40 3HG1 VAL 40 31.362 3.935 -8.683 288 2HG1 VAL 40 2HG1 VAL 40 32.733 2.846 -8.825 289 3HG1 VAL 40 1HG1 VAL 40 31.484 2.845 -10.055 290 1HG2 VAL 40 2HG2 VAL 40 31.085 2.887 -6.296 291 2HG2 VAL 40 1HG2 VAL 40 30.838 1.153 -6.157 292 3HG2 VAL 40 3HG2 VAL 40 32.400 1.777 -6.648 No H/Q in entry = 292 Start of MODEL 9 1 1H ASP 1 2H ASP 1 -2.160 23.165 -8.690 2 2H ASP 1 1H ASP 1 -2.055 22.852 -7.025 3 3H ASP 1 3H ASP 1 -0.655 23.229 -7.908 4 HA ASP 1 HA ASP 1 -0.298 21.120 -8.345 5 1HB ASP 1 2HB ASP 1 -2.960 20.666 -6.898 6 2HB ASP 1 1HB ASP 1 -1.824 19.387 -7.299 7 H ALA 2 H ALA 2 -0.344 20.982 -10.498 8 HA ALA 2 HA ALA 2 -2.656 19.743 -11.799 9 1HB ALA 2 1HB ALA 2 -3.145 22.222 -11.876 10 2HB ALA 2 3HB ALA 2 -1.656 22.454 -12.777 11 3HB ALA 2 2HB ALA 2 -2.968 21.509 -13.467 12 H GLU 3 H GLU 3 -0.912 18.205 -11.777 13 HA GLU 3 HA GLU 3 1.415 18.604 -13.491 14 1HB GLU 3 2HB GLU 3 1.005 16.935 -11.410 15 2HB GLU 3 1HB GLU 3 0.500 15.852 -12.690 16 1HG GLU 3 2HG GLU 3 2.839 16.797 -13.789 17 2HG GLU 3 1HG GLU 3 3.222 17.014 -12.097 18 H PHE 4 H PHE 4 -1.787 17.626 -13.926 19 HA PHE 4 HA PHE 4 -3.046 17.069 -15.772 20 1HB PHE 4 2HB PHE 4 -0.525 17.430 -17.482 21 2HB PHE 4 1HB PHE 4 -2.194 17.563 -17.998 22 HD1 PHE 4 HD2 PHE 4 -3.611 19.275 -16.363 23 HD2 PHE 4 HD1 PHE 4 0.561 19.508 -17.213 24 HE1 PHE 4 HE2 PHE 4 -3.630 21.659 -15.808 25 HE2 PHE 4 HE1 PHE 4 0.533 21.893 -16.657 26 HZ PHE 4 HZ PHE 4 -1.557 22.976 -15.952 27 H ARG 5 H ARG 5 -1.632 15.097 -14.258 28 HA ARG 5 HA ARG 5 -1.148 12.905 -16.228 29 1HB ARG 5 2HB ARG 5 -0.259 13.512 -13.419 30 2HB ARG 5 1HB ARG 5 -0.632 11.826 -13.702 31 1HG ARG 5 2HG ARG 5 1.738 12.239 -14.165 32 2HG ARG 5 1HG ARG 5 0.909 11.761 -15.631 33 1HD ARG 5 2HD ARG 5 1.120 13.867 -16.608 34 2HD ARG 5 1HD ARG 5 1.059 14.710 -15.062 35 HE ARG 5 HE ARG 5 3.444 13.201 -15.090 36 1HH1 ARG 5 2HH1 ARG 5 1.963 15.845 -16.763 37 2HH1 ARG 5 1HH1 ARG 5 3.470 16.614 -17.130 38 1HH2 ARG 5 1HH2 ARG 5 5.371 14.150 -15.544 39 2HH2 ARG 5 2HH2 ARG 5 5.432 15.635 -16.432 40 H HIS 6 H HIS 6 -3.515 13.417 -16.564 41 HA HIS 6 HA HIS 6 -5.416 12.326 -14.672 42 1HB HIS 6 2HB HIS 6 -5.809 13.224 -17.563 43 2HB HIS 6 1HB HIS 6 -7.055 13.044 -16.341 44 HD1 HIS 6 HD1 HIS 6 -5.128 14.464 -14.151 45 HD2 HIS 6 HD2 HIS 6 -6.314 16.036 -17.723 46 HE1 HIS 6 HE1 HIS 6 -4.927 16.916 -13.933 47 H ASP 7 H ASP 7 -3.403 10.536 -15.582 48 HA ASP 7 HA ASP 7 -4.472 8.652 -17.481 49 1HB ASP 7 2HB ASP 7 -2.522 7.229 -16.279 50 2HB ASP 7 1HB ASP 7 -2.134 8.507 -17.410 51 H SER 8 H SER 8 -5.696 6.892 -17.083 52 HA SER 8 HA SER 8 -7.126 6.649 -14.612 53 1HB SER 8 2HB SER 8 -6.911 4.715 -16.974 54 2HB SER 8 1HB SER 8 -8.125 4.608 -15.684 55 HG SER 8 HG SER 8 -8.087 6.213 -17.815 56 H GLY 9 H GLY 9 -6.979 5.173 -12.977 57 1HA GLY 9 2HA GLY 9 -4.348 4.037 -12.430 58 2HA GLY 9 1HA GLY 9 -5.761 3.958 -11.377 59 H TYR 10 H TYR 10 -7.518 2.514 -12.124 60 HA TYR 10 HA TYR 10 -6.846 0.314 -13.929 61 1HB TYR 10 2HB TYR 10 -5.847 -0.982 -12.321 62 2HB TYR 10 1HB TYR 10 -6.260 0.144 -11.054 63 HD1 TYR 10 HD2 TYR 10 -7.978 -2.486 -13.154 64 HD2 TYR 10 HD1 TYR 10 -7.585 -0.639 -9.343 65 HE1 TYR 10 HE2 TYR 10 -9.577 -4.085 -12.202 66 HE2 TYR 10 HE1 TYR 10 -9.167 -2.244 -8.402 67 HH TYR 10 HH TYR 10 -11.199 -3.711 -9.551 68 H GLU 11 H GLU 11 -9.013 0.731 -11.101 69 HA GLU 11 HA GLU 11 -11.339 1.196 -12.722 70 1HB GLU 11 2HB GLU 11 -10.623 -1.494 -12.702 71 2HB GLU 11 1HB GLU 11 -11.728 -1.442 -11.351 72 1HG GLU 11 2HG GLU 11 -13.087 -1.907 -13.263 73 2HG GLU 11 1HG GLU 11 -13.364 -0.206 -12.940 74 H VAL 12 H VAL 12 -10.336 -0.210 -9.595 75 HA VAL 12 HA VAL 12 -12.666 0.809 -8.212 76 HB VAL 12 HB VAL 12 -11.591 -0.020 -6.185 77 1HG1 VAL 12 3HG1 VAL 12 -11.370 -1.825 -8.603 78 2HG1 VAL 12 2HG1 VAL 12 -11.017 -2.405 -6.982 79 3HG1 VAL 12 1HG1 VAL 12 -12.607 -1.776 -7.366 80 1HG2 VAL 12 3HG2 VAL 12 -9.069 -0.009 -7.857 81 2HG2 VAL 12 2HG2 VAL 12 -9.336 0.678 -6.270 82 3HG2 VAL 12 1HG2 VAL 12 -9.208 -1.058 -6.455 83 H HIS 13 H HIS 13 -11.704 1.831 -5.975 84 HA HIS 13 HA HIS 13 -11.388 4.614 -6.515 85 1HB HIS 13 2HB HIS 13 -11.174 2.844 -4.076 86 2HB HIS 13 1HB HIS 13 -10.751 4.550 -3.939 87 HD1 HIS 13 HD1 HIS 13 -13.668 2.388 -4.763 88 HD2 HIS 13 HD2 HIS 13 -12.917 6.323 -3.983 89 HE1 HIS 13 HE1 HIS 13 -15.870 3.479 -4.521 90 H HIS 14 H HIS 14 -9.048 3.151 -4.368 91 HA HIS 14 HA HIS 14 -6.841 3.492 -6.220 92 1HB HIS 14 2HB HIS 14 -5.981 4.972 -3.918 93 2HB HIS 14 1HB HIS 14 -6.256 5.637 -5.514 94 HD1 HIS 14 HD1 HIS 14 -7.935 5.303 -2.227 95 HD2 HIS 14 HD2 HIS 14 -8.653 7.102 -5.818 96 HE1 HIS 14 HE1 HIS 14 -9.856 6.812 -1.875 97 H GLN 15 H GLN 15 -8.222 1.826 -3.931 98 HA GLN 15 HA GLN 15 -6.151 1.099 -2.104 99 1HB GLN 15 2HB GLN 15 -8.581 0.412 -1.920 100 2HB GLN 15 1HB GLN 15 -8.353 -0.699 -3.255 101 1HG GLN 15 2HG GLN 15 -7.010 -2.156 -2.005 102 2HG GLN 15 1HG GLN 15 -6.510 -0.910 -0.865 103 1HE2 GLN 15 2HE2 GLN 15 -9.261 -1.399 1.297 104 2HE2 GLN 15 1HE2 GLN 15 -7.905 -0.445 0.930 105 H LYS 16 H LYS 16 -7.001 -0.160 -5.251 106 HA LYS 16 HA LYS 16 -5.116 -2.231 -5.468 107 1HB LYS 16 2HB LYS 16 -7.010 -1.804 -7.077 108 2HB LYS 16 1HB LYS 16 -6.152 -0.395 -7.670 109 1HG LYS 16 2HG LYS 16 -5.703 -2.237 -9.202 110 2HG LYS 16 1HG LYS 16 -4.226 -1.894 -8.341 111 1HD LYS 16 2HD LYS 16 -4.208 -3.892 -7.271 112 2HD LYS 16 1HD LYS 16 -5.920 -3.846 -6.910 113 1HE LYS 16 2HE LYS 16 -4.767 -4.579 -9.646 114 2HE LYS 16 1HE LYS 16 -5.374 -5.731 -8.464 115 1HZ LYS 16 3HZ LYS 16 -7.313 -3.767 -8.828 116 2HZ LYS 16 2HZ LYS 16 -6.812 -4.283 -10.365 117 3HZ LYS 16 1HZ LYS 16 -7.392 -5.412 -9.237 118 H LEU 17 H LEU 17 -4.850 1.123 -6.588 119 HA LEU 17 HA LEU 17 -2.160 0.888 -7.463 120 1HB LEU 17 2HB LEU 17 -2.474 3.064 -8.129 121 2HB LEU 17 1HB LEU 17 -4.137 2.747 -7.713 122 HG LEU 17 HG LEU 17 -3.618 3.638 -5.399 123 1HD1 LEU 17 1HD1 LEU 17 -0.947 3.913 -6.639 124 2HD1 LEU 17 3HD1 LEU 17 -1.518 5.478 -6.104 125 3HD1 LEU 17 2HD1 LEU 17 -1.391 4.158 -4.962 126 1HD2 LEU 17 3HD2 LEU 17 -4.884 4.870 -7.145 127 2HD2 LEU 17 2HD2 LEU 17 -3.931 5.977 -6.168 128 3HD2 LEU 17 1HD2 LEU 17 -3.382 5.525 -7.776 129 H VAL 18 H VAL 18 -3.508 1.826 -4.306 130 HA VAL 18 HA VAL 18 -1.211 2.722 -3.011 131 HB VAL 18 HB VAL 18 -3.750 1.280 -2.186 132 1HG1 VAL 18 2HG1 VAL 18 -1.463 1.863 -0.303 133 2HG1 VAL 18 1HG1 VAL 18 -3.134 1.688 0.229 134 3HG1 VAL 18 3HG1 VAL 18 -2.321 0.342 -0.546 135 1HG2 VAL 18 1HG2 VAL 18 -3.601 3.772 -2.760 136 2HG2 VAL 18 3HG2 VAL 18 -4.375 3.352 -1.244 137 3HG2 VAL 18 2HG2 VAL 18 -2.727 3.963 -1.248 138 H PHE 19 H PHE 19 -2.410 -0.612 -3.104 139 HA PHE 19 HA PHE 19 -0.145 -1.803 -1.843 140 1HB PHE 19 2HB PHE 19 -2.235 -2.925 -3.763 141 2HB PHE 19 1HB PHE 19 -1.013 -3.946 -3.025 142 HD1 PHE 19 HD1 PHE 19 -0.762 -3.299 -0.309 143 HD2 PHE 19 HD2 PHE 19 -4.309 -3.043 -2.663 144 HE1 PHE 19 HE1 PHE 19 -2.123 -3.487 1.718 145 HE2 PHE 19 HE2 PHE 19 -5.661 -3.237 -0.625 146 HZ PHE 19 HZ PHE 19 -4.578 -3.456 1.564 147 H PHE 20 H PHE 20 -0.912 -1.403 -5.257 148 HA PHE 20 HA PHE 20 1.306 -2.661 -6.413 149 1HB PHE 20 2HB PHE 20 -0.125 -2.011 -8.106 150 2HB PHE 20 1HB PHE 20 -0.768 -0.686 -7.170 151 HD1 PHE 20 HD1 PHE 20 2.145 -1.675 -9.233 152 HD2 PHE 20 HD2 PHE 20 -0.162 1.573 -7.731 153 HE1 PHE 20 HE1 PHE 20 3.399 -0.119 -10.656 154 HE2 PHE 20 HE2 PHE 20 1.077 3.119 -9.137 155 HZ PHE 20 HZ PHE 20 2.870 2.288 -10.616 156 H ALA 21 H ALA 21 0.963 0.733 -5.543 157 HA ALA 21 HA ALA 21 3.512 1.715 -6.131 158 1HB ALA 21 3HB ALA 21 1.542 3.124 -5.469 159 2HB ALA 21 2HB ALA 21 1.671 2.522 -3.826 160 3HB ALA 21 1HB ALA 21 2.952 3.518 -4.498 161 H GLU 22 H GLU 22 2.367 0.229 -3.153 162 HA GLU 22 HA GLU 22 4.713 0.525 -1.607 163 1HB GLU 22 2HB GLU 22 2.349 -0.500 -0.997 164 2HB GLU 22 1HB GLU 22 3.021 -2.021 -1.552 165 1HG GLU 22 2HG GLU 22 4.922 -1.697 0.105 166 2HG GLU 22 1HG GLU 22 4.073 -0.285 0.720 167 H ASP 23 H ASP 23 3.781 -2.161 -3.675 168 HA ASP 23 HA ASP 23 6.087 -3.756 -3.500 169 1HB ASP 23 2HB ASP 23 3.867 -4.184 -4.844 170 2HB ASP 23 1HB ASP 23 4.640 -3.317 -6.138 171 H VAL 24 H VAL 24 5.334 -1.282 -5.799 172 HA VAL 24 HA VAL 24 7.666 -1.141 -7.326 173 HB VAL 24 HB VAL 24 5.803 1.135 -6.514 174 1HG1 VAL 24 3HG1 VAL 24 7.862 1.801 -7.737 175 2HG1 VAL 24 2HG1 VAL 24 7.350 0.784 -9.079 176 3HG1 VAL 24 1HG1 VAL 24 6.365 2.161 -8.586 177 1HG2 VAL 24 2HG2 VAL 24 5.081 -1.288 -7.755 178 2HG2 VAL 24 1HG2 VAL 24 4.182 0.217 -7.774 179 3HG2 VAL 24 3HG2 VAL 24 5.273 -0.180 -9.090 180 H GLY 25 H GLY 25 6.858 0.663 -4.445 181 1HA GLY 25 2HA GLY 25 9.022 2.361 -4.071 182 2HA GLY 25 1HA GLY 25 8.223 1.544 -2.725 183 H SER 26 H SER 26 8.780 -0.959 -3.035 184 HA SER 26 HA SER 26 11.491 -1.238 -2.141 185 1HB SER 26 2HB SER 26 9.605 -2.753 -1.410 186 2HB SER 26 1HB SER 26 9.583 -3.466 -3.028 187 HG SER 26 HG SER 26 12.110 -3.326 -2.151 188 H ASN 27 H ASN 27 9.917 -2.577 -4.998 189 HA ASN 27 HA ASN 27 12.226 -3.534 -6.289 190 1HB ASN 27 2HB ASN 27 9.530 -2.592 -7.405 191 2HB ASN 27 1HB ASN 27 10.703 -3.486 -8.350 192 1HD2 ASN 27 2HD2 ASN 27 9.272 -6.501 -7.276 193 2HD2 ASN 27 1HD2 ASN 27 9.906 -5.573 -8.548 194 H LYS 28 H LYS 28 10.436 -0.747 -7.493 195 HA LYS 28 HA LYS 28 12.443 0.284 -9.174 196 1HB LYS 28 2HB LYS 28 11.019 2.087 -9.442 197 2HB LYS 28 1HB LYS 28 9.895 1.095 -8.546 198 1HG LYS 28 2HG LYS 28 10.535 2.276 -6.432 199 2HG LYS 28 1HG LYS 28 11.694 3.239 -7.317 200 1HD LYS 28 2HD LYS 28 10.150 4.696 -8.045 201 2HD LYS 28 1HD LYS 28 9.094 3.430 -8.629 202 1HE LYS 28 2HE LYS 28 8.548 3.112 -6.032 203 2HE LYS 28 1HE LYS 28 9.156 4.756 -5.916 204 1HZ LYS 28 2HZ LYS 28 7.420 4.602 -8.103 205 2HZ LYS 28 1HZ LYS 28 6.658 3.874 -6.772 206 3HZ LYS 28 3HZ LYS 28 7.228 5.470 -6.656 207 H GLY 29 H GLY 29 12.024 0.605 -5.716 208 1HA GLY 29 2HA GLY 29 13.922 2.628 -5.135 209 2HA GLY 29 1HA GLY 29 13.521 1.305 -4.035 210 H ALA 30 H ALA 30 14.417 -0.892 -4.979 211 HA ALA 30 HA ALA 30 17.247 -0.791 -4.723 212 1HB ALA 30 3HB ALA 30 15.496 -2.963 -5.977 213 2HB ALA 30 2HB ALA 30 17.159 -3.201 -5.456 214 3HB ALA 30 1HB ALA 30 15.911 -2.843 -4.274 215 H ILE 31 H ILE 31 15.254 -1.071 -7.590 216 HA ILE 31 HA ILE 31 17.222 -1.391 -9.543 217 HB ILE 31 HB ILE 31 14.454 -0.141 -9.394 218 1HG1 ILE 31 2HG1 ILE 31 15.490 -2.665 -10.731 219 2HG1 ILE 31 1HG1 ILE 31 14.762 -2.604 -9.148 220 1HG2 ILE 31 1HG2 ILE 31 15.536 1.076 -11.242 221 2HG2 ILE 31 3HG2 ILE 31 15.973 -0.452 -12.004 222 3HG2 ILE 31 2HG2 ILE 31 14.284 0.012 -11.829 223 1HD1 ILE 31 2HD1 ILE 31 12.665 -1.617 -10.240 224 2HD1 ILE 31 1HD1 ILE 31 13.382 -2.043 -11.789 225 3HD1 ILE 31 3HD1 ILE 31 13.010 -3.294 -10.620 226 H ILE 32 H ILE 32 15.797 1.678 -8.475 227 HA ILE 32 HA ILE 32 17.485 3.374 -9.967 228 HB ILE 32 HB ILE 32 16.175 3.832 -7.230 229 1HG1 ILE 32 2HG1 ILE 32 15.168 4.806 -9.932 230 2HG1 ILE 32 1HG1 ILE 32 14.747 3.217 -9.368 231 1HG2 ILE 32 1HG2 ILE 32 17.361 5.811 -9.237 232 2HG2 ILE 32 3HG2 ILE 32 16.321 6.295 -7.909 233 3HG2 ILE 32 2HG2 ILE 32 17.877 5.560 -7.577 234 1HD1 ILE 32 3HD1 ILE 32 13.862 4.292 -7.222 235 2HD1 ILE 32 2HD1 ILE 32 14.088 5.851 -7.999 236 3HD1 ILE 32 1HD1 ILE 32 12.962 4.689 -8.676 237 H GLY 33 H GLY 33 17.852 2.093 -6.694 238 1HA GLY 33 2HA GLY 33 20.267 3.339 -5.976 239 2HA GLY 33 1HA GLY 33 19.797 1.728 -5.422 240 H LEU 34 H LEU 34 19.839 0.243 -7.672 241 HA LEU 34 HA LEU 34 22.595 -0.291 -8.086 242 1HB LEU 34 2HB LEU 34 20.140 -1.074 -9.727 243 2HB LEU 34 1HB LEU 34 21.727 -1.756 -10.013 244 HG LEU 34 HG LEU 34 20.522 -1.870 -7.218 245 1HD1 LEU 34 1HD1 LEU 34 18.819 -2.813 -8.792 246 2HD1 LEU 34 3HD1 LEU 34 20.037 -3.898 -9.441 247 3HD1 LEU 34 2HD1 LEU 34 19.520 -4.054 -7.770 248 1HD2 LEU 34 2HD2 LEU 34 22.931 -2.490 -7.566 249 2HD2 LEU 34 1HD2 LEU 34 21.974 -3.861 -7.040 250 3HD2 LEU 34 3HD2 LEU 34 22.438 -3.711 -8.726 251 H MET 35 H MET 35 20.276 1.319 -10.229 252 HA MET 35 HA MET 35 21.946 1.853 -12.409 253 1HB MET 35 2HB MET 35 19.444 2.279 -12.204 254 2HB MET 35 1HB MET 35 19.809 3.724 -11.284 255 1HG MET 35 2HG MET 35 19.416 4.247 -13.638 256 2HG MET 35 1HG MET 35 21.040 4.663 -13.156 257 1HE MET 35 3HE MET 35 21.517 5.161 -15.542 258 2HE MET 35 2HE MET 35 21.544 4.001 -16.868 259 3HE MET 35 1HE MET 35 20.003 4.563 -16.223 260 H VAL 36 H VAL 36 21.378 3.812 -9.577 261 HA VAL 36 HA VAL 36 23.135 5.964 -10.107 262 HB VAL 36 HB VAL 36 22.046 4.755 -7.507 263 1HG1 VAL 36 1HG1 VAL 36 23.798 7.225 -7.877 264 2HG1 VAL 36 3HG1 VAL 36 22.766 7.004 -6.474 265 3HG1 VAL 36 2HG1 VAL 36 24.070 5.876 -6.787 266 1HG2 VAL 36 2HG2 VAL 36 20.465 5.900 -9.128 267 2HG2 VAL 36 1HG2 VAL 36 20.545 6.674 -7.556 268 3HG2 VAL 36 3HG2 VAL 36 21.392 7.375 -8.924 269 H GLY 37 H GLY 37 23.660 3.068 -8.127 270 1HA GLY 37 2HA GLY 37 25.893 1.909 -8.675 271 2HA GLY 37 1HA GLY 37 26.611 3.466 -8.235 272 H GLY 38 H GLY 38 27.156 3.693 -6.190 273 1HA GLY 38 2HA GLY 38 26.920 3.647 -3.825 274 2HA GLY 38 1HA GLY 38 25.594 2.498 -3.984 275 H VAL 39 H VAL 39 27.163 0.839 -5.816 276 HA VAL 39 HA VAL 39 29.065 -0.427 -3.911 277 HB VAL 39 HB VAL 39 27.398 -1.907 -6.014 278 1HG1 VAL 39 1HG1 VAL 39 28.974 -2.781 -3.550 279 2HG1 VAL 39 3HG1 VAL 39 27.844 -3.839 -4.375 280 3HG1 VAL 39 2HG1 VAL 39 29.260 -3.254 -5.216 281 1HG2 VAL 39 2HG2 VAL 39 26.680 -1.261 -3.123 282 2HG2 VAL 39 1HG2 VAL 39 25.725 -0.945 -4.563 283 3HG2 VAL 39 3HG2 VAL 39 25.940 -2.590 -3.999 284 H VAL 40 H VAL 40 29.673 1.581 -5.782 285 HA VAL 40 HA VAL 40 30.833 0.418 -8.185 286 HB VAL 40 HB VAL 40 31.497 3.139 -6.960 287 1HG1 VAL 40 3HG1 VAL 40 31.514 2.083 -9.828 288 2HG1 VAL 40 2HG1 VAL 40 31.870 3.739 -9.372 289 3HG1 VAL 40 1HG1 VAL 40 32.934 2.445 -8.862 290 1HG2 VAL 40 2HG2 VAL 40 29.118 2.319 -8.682 291 2HG2 VAL 40 1HG2 VAL 40 29.073 3.076 -7.095 292 3HG2 VAL 40 3HG2 VAL 40 29.633 3.989 -8.483 No H/Q in entry = 292 Start of MODEL 10 1 1H ASP 1 2H ASP 1 3.263 22.254 -9.342 2 2H ASP 1 1H ASP 1 3.008 23.725 -10.148 3 3H ASP 1 3H ASP 1 4.376 23.522 -9.160 4 HA ASP 1 HA ASP 1 3.288 24.273 -7.421 5 1HB ASP 1 2HB ASP 1 1.144 25.380 -7.763 6 2HB ASP 1 1HB ASP 1 2.006 25.530 -9.280 7 H ALA 2 H ALA 2 0.651 23.893 -6.524 8 HA ALA 2 HA ALA 2 0.301 20.957 -6.280 9 1HB ALA 2 2HB ALA 2 0.563 22.936 -3.978 10 2HB ALA 2 1HB ALA 2 -0.064 21.307 -3.783 11 3HB ALA 2 3HB ALA 2 1.602 21.550 -4.292 12 H GLU 3 H GLU 3 -1.755 20.383 -6.347 13 HA GLU 3 HA GLU 3 -3.817 22.417 -6.729 14 1HB GLU 3 2HB GLU 3 -3.539 20.241 -8.050 15 2HB GLU 3 1HB GLU 3 -4.114 19.363 -6.652 16 1HG GLU 3 2HG GLU 3 -6.223 20.796 -6.720 17 2HG GLU 3 1HG GLU 3 -5.612 21.547 -8.186 18 H PHE 4 H PHE 4 -4.921 19.607 -5.059 19 HA PHE 4 HA PHE 4 -4.674 20.750 -2.375 20 1HB PHE 4 2HB PHE 4 -7.305 20.787 -3.905 21 2HB PHE 4 1HB PHE 4 -7.296 20.735 -2.151 22 HD1 PHE 4 HD2 PHE 4 -5.776 22.529 -0.953 23 HD2 PHE 4 HD1 PHE 4 -7.165 22.892 -4.968 24 HE1 PHE 4 HE2 PHE 4 -5.413 24.951 -0.862 25 HE2 PHE 4 HE1 PHE 4 -6.799 25.314 -4.871 26 HZ PHE 4 HZ PHE 4 -5.922 26.348 -2.820 27 H ARG 5 H ARG 5 -3.713 18.831 -1.922 28 HA ARG 5 HA ARG 5 -3.486 16.622 -1.298 29 1HB ARG 5 2HB ARG 5 -5.449 17.837 0.210 30 2HB ARG 5 1HB ARG 5 -6.357 16.481 -0.407 31 1HG ARG 5 2HG ARG 5 -5.410 15.673 1.617 32 2HG ARG 5 1HG ARG 5 -4.367 14.997 0.380 33 1HD ARG 5 2HD ARG 5 -2.666 16.688 0.775 34 2HD ARG 5 1HD ARG 5 -3.751 17.631 1.798 35 HE ARG 5 HE ARG 5 -3.587 15.094 2.980 36 1HH1 ARG 5 2HH1 ARG 5 -1.470 17.703 2.140 37 2HH1 ARG 5 1HH1 ARG 5 -0.368 17.384 3.436 38 1HH2 ARG 5 1HH2 ARG 5 -2.207 14.667 4.635 39 2HH2 ARG 5 2HH2 ARG 5 -0.792 15.637 4.873 40 H HIS 6 H HIS 6 -4.526 17.083 -3.948 41 HA HIS 6 HA HIS 6 -5.842 14.483 -4.574 42 1HB HIS 6 2HB HIS 6 -7.166 16.555 -5.130 43 2HB HIS 6 1HB HIS 6 -5.820 17.128 -6.094 44 HD1 HIS 6 HD1 HIS 6 -8.115 16.845 -7.769 45 HD2 HIS 6 HD2 HIS 6 -5.966 13.478 -6.941 46 HE1 HIS 6 HE1 HIS 6 -8.678 15.208 -9.527 47 H ASP 7 H ASP 7 -4.657 16.036 -7.157 48 HA ASP 7 HA ASP 7 -2.474 14.185 -7.569 49 1HB ASP 7 2HB ASP 7 -2.199 15.774 -9.664 50 2HB ASP 7 1HB ASP 7 -3.605 14.733 -9.575 51 H SER 8 H SER 8 -2.194 15.908 -5.326 52 HA SER 8 HA SER 8 0.526 16.760 -5.627 53 1HB SER 8 2HB SER 8 0.003 19.192 -4.934 54 2HB SER 8 1HB SER 8 -0.642 18.793 -6.533 55 HG SER 8 HG SER 8 -1.975 19.464 -4.330 56 H GLY 9 H GLY 9 -1.178 15.001 -4.006 57 1HA GLY 9 2HA GLY 9 0.157 15.291 -1.499 58 2HA GLY 9 1HA GLY 9 -1.462 15.947 -1.334 59 H TYR 10 H TYR 10 -2.307 13.818 -3.403 60 HA TYR 10 HA TYR 10 -3.002 11.759 -1.449 61 1HB TYR 10 2HB TYR 10 -4.454 12.890 -3.345 62 2HB TYR 10 1HB TYR 10 -3.677 11.755 -4.420 63 HD1 TYR 10 HD2 TYR 10 -3.764 9.561 -1.882 64 HD2 TYR 10 HD1 TYR 10 -6.574 11.906 -4.079 65 HE1 TYR 10 HE2 TYR 10 -5.504 7.941 -1.389 66 HE2 TYR 10 HE1 TYR 10 -8.317 10.271 -3.573 67 HH TYR 10 HH TYR 10 -8.731 8.534 -1.716 68 H GLU 11 H GLU 11 -3.046 9.817 -3.790 69 HA GLU 11 HA GLU 11 -0.355 9.224 -4.593 70 1HB GLU 11 2HB GLU 11 -0.537 8.544 -2.015 71 2HB GLU 11 1HB GLU 11 -1.512 7.219 -2.595 72 1HG GLU 11 2HG GLU 11 1.137 7.665 -3.981 73 2HG GLU 11 1HG GLU 11 1.192 7.065 -2.337 74 H VAL 12 H VAL 12 -3.553 8.058 -3.798 75 HA VAL 12 HA VAL 12 -3.854 6.891 -6.508 76 HB VAL 12 HB VAL 12 -4.831 4.823 -5.615 77 1HG1 VAL 12 2HG1 VAL 12 -2.358 4.879 -5.737 78 2HG1 VAL 12 1HG1 VAL 12 -2.335 5.315 -4.021 79 3HG1 VAL 12 3HG1 VAL 12 -3.026 3.793 -4.536 80 1HG2 VAL 12 1HG2 VAL 12 -5.963 5.804 -3.593 81 2HG2 VAL 12 3HG2 VAL 12 -5.042 4.373 -3.202 82 3HG2 VAL 12 2HG2 VAL 12 -4.395 5.960 -2.817 83 H HIS 13 H HIS 13 -6.136 5.787 -6.236 84 HA HIS 13 HA HIS 13 -8.296 7.472 -5.235 85 1HB HIS 13 2HB HIS 13 -7.754 6.994 -8.227 86 2HB HIS 13 1HB HIS 13 -9.297 7.578 -7.611 87 HD1 HIS 13 HD1 HIS 13 -5.946 8.765 -8.403 88 HD2 HIS 13 HD2 HIS 13 -9.135 10.182 -6.283 89 HE1 HIS 13 HE1 HIS 13 -5.531 11.171 -8.045 90 H HIS 14 H HIS 14 -6.755 4.728 -5.581 91 HA HIS 14 HA HIS 14 -9.012 2.959 -5.105 92 1HB HIS 14 2HB HIS 14 -7.250 2.792 -7.568 93 2HB HIS 14 1HB HIS 14 -7.997 1.339 -6.951 94 HD1 HIS 14 HD1 HIS 14 -10.777 1.815 -6.578 95 HD2 HIS 14 HD2 HIS 14 -8.734 4.066 -9.261 96 HE1 HIS 14 HE1 HIS 14 -12.483 2.773 -8.085 97 H GLN 15 H GLN 15 -8.373 1.587 -3.533 98 HA GLN 15 HA GLN 15 -5.803 1.691 -2.336 99 1HB GLN 15 2HB GLN 15 -8.110 0.825 -1.409 100 2HB GLN 15 1HB GLN 15 -7.616 -0.723 -2.067 101 1HG GLN 15 2HG GLN 15 -5.384 -0.350 -0.721 102 2HG GLN 15 1HG GLN 15 -6.275 0.908 0.124 103 1HE2 GLN 15 2HE2 GLN 15 -8.337 -1.374 1.901 104 2HE2 GLN 15 1HE2 GLN 15 -8.150 0.242 1.416 105 H LYS 16 H LYS 16 -6.770 0.125 -5.131 106 HA LYS 16 HA LYS 16 -5.084 -2.202 -5.100 107 1HB LYS 16 2HB LYS 16 -7.028 -2.056 -6.637 108 2HB LYS 16 1HB LYS 16 -6.390 -0.599 -7.366 109 1HG LYS 16 2HG LYS 16 -6.026 -2.665 -8.759 110 2HG LYS 16 1HG LYS 16 -4.538 -1.821 -8.379 111 1HD LYS 16 2HD LYS 16 -3.928 -3.397 -6.700 112 2HD LYS 16 1HD LYS 16 -5.544 -4.069 -6.613 113 1HE LYS 16 2HE LYS 16 -3.785 -4.256 -9.108 114 2HE LYS 16 1HE LYS 16 -3.856 -5.516 -7.886 115 1HZ LYS 16 2HZ LYS 16 -6.473 -4.839 -8.577 116 2HZ LYS 16 1HZ LYS 16 -5.597 -5.073 -10.015 117 3HZ LYS 16 3HZ LYS 16 -5.651 -6.301 -8.843 118 H LEU 17 H LEU 17 -4.972 0.956 -6.537 119 HA LEU 17 HA LEU 17 -2.337 0.848 -7.605 120 1HB LEU 17 2HB LEU 17 -3.793 3.277 -6.510 121 2HB LEU 17 1HB LEU 17 -2.530 3.314 -7.727 122 HG LEU 17 HG LEU 17 -5.347 2.147 -7.973 123 1HD1 LEU 17 2HD1 LEU 17 -5.157 4.626 -8.115 124 2HD1 LEU 17 1HD1 LEU 17 -3.982 4.455 -9.411 125 3HD1 LEU 17 3HD1 LEU 17 -5.643 3.929 -9.653 126 1HD2 LEU 17 3HD2 LEU 17 -3.026 2.017 -9.926 127 2HD2 LEU 17 2HD2 LEU 17 -3.979 0.682 -9.289 128 3HD2 LEU 17 1HD2 LEU 17 -4.701 1.809 -10.418 129 H VAL 18 H VAL 18 -3.568 1.613 -4.379 130 HA VAL 18 HA VAL 18 -1.135 2.607 -3.266 131 HB VAL 18 HB VAL 18 -3.719 1.487 -2.236 132 1HG1 VAL 18 1HG1 VAL 18 -1.307 1.452 -0.391 133 2HG1 VAL 18 3HG1 VAL 18 -2.976 1.229 0.100 134 3HG1 VAL 18 2HG1 VAL 18 -2.200 0.025 -0.902 135 1HG2 VAL 18 3HG2 VAL 18 -3.047 3.943 -2.417 136 2HG2 VAL 18 2HG2 VAL 18 -3.717 3.451 -0.879 137 3HG2 VAL 18 1HG2 VAL 18 -1.982 3.668 -1.057 138 H PHE 19 H PHE 19 -2.444 -0.693 -3.146 139 HA PHE 19 HA PHE 19 -0.275 -2.052 -2.030 140 1HB PHE 19 2HB PHE 19 -2.494 -2.806 -3.921 141 2HB PHE 19 1HB PHE 19 -1.164 -3.943 -3.796 142 HD1 PHE 19 HD2 PHE 19 -3.271 -1.835 -1.492 143 HD2 PHE 19 HD1 PHE 19 -1.366 -5.592 -2.146 144 HE1 PHE 19 HE2 PHE 19 -4.186 -2.666 0.620 145 HE2 PHE 19 HE1 PHE 19 -2.286 -6.419 -0.029 146 HZ PHE 19 HZ PHE 19 -3.698 -4.960 1.358 147 H PHE 20 H PHE 20 -0.865 -1.399 -5.425 148 HA PHE 20 HA PHE 20 1.433 -2.536 -6.555 149 1HB PHE 20 2HB PHE 20 -0.142 -1.873 -8.157 150 2HB PHE 20 1HB PHE 20 -0.593 -0.434 -7.276 151 HD1 PHE 20 HD1 PHE 20 2.079 -1.875 -9.416 152 HD2 PHE 20 HD2 PHE 20 0.330 1.678 -7.847 153 HE1 PHE 20 HE1 PHE 20 3.477 -0.529 -10.901 154 HE2 PHE 20 HE2 PHE 20 1.719 3.026 -9.321 155 HZ PHE 20 HZ PHE 20 3.310 1.933 -10.869 156 H ALA 21 H ALA 21 0.918 0.819 -5.508 157 HA ALA 21 HA ALA 21 3.460 1.886 -5.967 158 1HB ALA 21 2HB ALA 21 1.306 3.068 -5.125 159 2HB ALA 21 1HB ALA 21 1.791 2.585 -3.509 160 3HB ALA 21 3HB ALA 21 2.818 3.649 -4.453 161 H GLU 22 H GLU 22 2.369 0.223 -3.056 162 HA GLU 22 HA GLU 22 4.800 0.508 -1.578 163 1HB GLU 22 2HB GLU 22 2.592 -1.592 -1.528 164 2HB GLU 22 1HB GLU 22 4.029 -1.842 -0.560 165 1HG GLU 22 2HG GLU 22 2.682 -0.714 0.975 166 2HG GLU 22 1HG GLU 22 3.574 0.634 0.296 167 H ASP 23 H ASP 23 3.748 -2.143 -3.642 168 HA ASP 23 HA ASP 23 5.975 -3.823 -3.573 169 1HB ASP 23 2HB ASP 23 3.834 -4.226 -4.953 170 2HB ASP 23 1HB ASP 23 4.463 -3.112 -6.129 171 H VAL 24 H VAL 24 5.346 -1.237 -5.762 172 HA VAL 24 HA VAL 24 7.706 -1.103 -7.242 173 HB VAL 24 HB VAL 24 5.761 1.085 -6.380 174 1HG1 VAL 24 2HG1 VAL 24 7.685 1.040 -8.700 175 2HG1 VAL 24 1HG1 VAL 24 6.380 2.206 -8.482 176 3HG1 VAL 24 3HG1 VAL 24 7.697 2.144 -7.322 177 1HG2 VAL 24 2HG2 VAL 24 5.128 -1.212 -7.738 178 2HG2 VAL 24 1HG2 VAL 24 4.293 0.313 -7.921 179 3HG2 VAL 24 3HG2 VAL 24 5.541 -0.158 -9.070 180 H GLY 25 H GLY 25 6.834 0.759 -4.421 181 1HA GLY 25 2HA GLY 25 9.112 2.305 -3.990 182 2HA GLY 25 1HA GLY 25 8.125 1.670 -2.670 183 H SER 26 H SER 26 8.479 -0.911 -2.760 184 HA SER 26 HA SER 26 11.007 -1.368 -1.534 185 1HB SER 26 2HB SER 26 9.097 -3.479 -2.670 186 2HB SER 26 1HB SER 26 10.299 -3.721 -1.391 187 HG SER 26 HG SER 26 8.905 -2.927 -0.068 188 H ASN 27 H ASN 27 9.812 -2.728 -4.560 189 HA ASN 27 HA ASN 27 12.244 -3.831 -5.439 190 1HB ASN 27 2HB ASN 27 9.695 -2.935 -6.869 191 2HB ASN 27 1HB ASN 27 10.978 -3.752 -7.733 192 1HD2 ASN 27 2HD2 ASN 27 8.352 -5.952 -5.704 193 2HD2 ASN 27 1HD2 ASN 27 8.111 -4.331 -6.137 194 H LYS 28 H LYS 28 10.740 -1.049 -7.005 195 HA LYS 28 HA LYS 28 12.988 -0.205 -8.462 196 1HB LYS 28 2HB LYS 28 10.375 0.830 -7.870 197 2HB LYS 28 1HB LYS 28 11.496 2.109 -7.446 198 1HG LYS 28 2HG LYS 28 12.539 1.893 -9.711 199 2HG LYS 28 1HG LYS 28 11.407 0.606 -10.087 200 1HD LYS 28 2HD LYS 28 10.441 2.555 -11.069 201 2HD LYS 28 1HD LYS 28 9.506 2.275 -9.617 202 1HE LYS 28 2HE LYS 28 11.922 4.109 -9.480 203 2HE LYS 28 1HE LYS 28 10.415 4.708 -10.154 204 1HZ LYS 28 1HZ LYS 28 9.816 3.343 -7.799 205 2HZ LYS 28 3HZ LYS 28 11.106 4.396 -7.475 206 3HZ LYS 28 2HZ LYS 28 9.662 5.002 -8.131 207 H GLY 29 H GLY 29 12.140 0.369 -5.115 208 1HA GLY 29 2HA GLY 29 14.068 2.338 -4.439 209 2HA GLY 29 1HA GLY 29 13.432 1.143 -3.306 210 H ALA 30 H ALA 30 14.299 -1.191 -3.967 211 HA ALA 30 HA ALA 30 17.054 -1.241 -3.288 212 1HB ALA 30 3HB ALA 30 15.509 -3.185 -2.981 213 2HB ALA 30 2HB ALA 30 15.407 -3.385 -4.723 214 3HB ALA 30 1HB ALA 30 16.930 -3.671 -3.892 215 H ILE 31 H ILE 31 15.504 -1.596 -6.410 216 HA ILE 31 HA ILE 31 17.701 -2.124 -8.039 217 HB ILE 31 HB ILE 31 15.025 -0.713 -8.343 218 1HG1 ILE 31 2HG1 ILE 31 16.109 -3.342 -9.411 219 2HG1 ILE 31 1HG1 ILE 31 15.126 -3.169 -7.982 220 1HG2 ILE 31 2HG2 ILE 31 16.913 -1.189 -10.666 221 2HG2 ILE 31 1HG2 ILE 31 15.235 -0.670 -10.790 222 3HG2 ILE 31 3HG2 ILE 31 16.410 0.381 -10.040 223 1HD1 ILE 31 3HD1 ILE 31 13.332 -2.084 -9.509 224 2HD1 ILE 31 2HD1 ILE 31 14.271 -2.723 -10.851 225 3HD1 ILE 31 1HD1 ILE 31 13.581 -3.813 -9.663 226 H ILE 32 H ILE 32 16.351 1.077 -7.301 227 HA ILE 32 HA ILE 32 18.344 2.593 -8.589 228 HB ILE 32 HB ILE 32 16.721 3.230 -6.067 229 1HG1 ILE 32 2HG1 ILE 32 16.166 4.215 -8.888 230 2HG1 ILE 32 1HG1 ILE 32 15.591 2.651 -8.395 231 1HG2 ILE 32 3HG2 ILE 32 18.322 5.059 -7.918 232 2HG2 ILE 32 2HG2 ILE 32 17.129 5.659 -6.778 233 3HG2 ILE 32 1HG2 ILE 32 18.560 4.834 -6.192 234 1HD1 ILE 32 2HD1 ILE 32 14.497 3.814 -6.369 235 2HD1 ILE 32 1HD1 ILE 32 14.845 5.332 -7.183 236 3HD1 ILE 32 3HD1 ILE 32 13.784 4.154 -7.935 237 H GLY 33 H GLY 33 18.202 1.451 -5.254 238 1HA GLY 33 2HA GLY 33 20.599 2.551 -4.275 239 2HA GLY 33 1HA GLY 33 19.948 1.002 -3.731 240 H LEU 34 H LEU 34 20.155 -0.575 -5.891 241 HA LEU 34 HA LEU 34 22.885 -1.340 -5.924 242 1HB LEU 34 2HB LEU 34 20.655 -1.997 -7.915 243 2HB LEU 34 1HB LEU 34 22.165 -2.875 -7.823 244 HG LEU 34 HG LEU 34 20.442 -2.599 -5.325 245 1HD1 LEU 34 3HD1 LEU 34 20.031 -4.549 -7.623 246 2HD1 LEU 34 2HD1 LEU 34 19.447 -4.865 -5.995 247 3HD1 LEU 34 1HD1 LEU 34 18.841 -3.486 -6.887 248 1HD2 LEU 34 2HD2 LEU 34 22.357 -4.751 -6.301 249 2HD2 LEU 34 1HD2 LEU 34 22.721 -3.523 -5.097 250 3HD2 LEU 34 3HD2 LEU 34 21.520 -4.751 -4.757 251 H MET 35 H MET 35 21.002 0.335 -8.405 252 HA MET 35 HA MET 35 22.996 0.658 -10.360 253 1HB MET 35 2HB MET 35 20.703 2.509 -9.568 254 2HB MET 35 1HB MET 35 21.664 2.743 -11.013 255 1HG MET 35 2HG MET 35 20.889 0.777 -12.017 256 2HG MET 35 1HG MET 35 20.372 0.068 -10.511 257 1HE MET 35 1HE MET 35 18.604 -0.683 -12.417 258 2HE MET 35 3HE MET 35 17.286 0.352 -12.963 259 3HE MET 35 2HE MET 35 18.908 0.576 -13.615 260 H VAL 36 H VAL 36 22.156 2.798 -7.731 261 HA VAL 36 HA VAL 36 24.048 4.845 -8.079 262 HB VAL 36 HB VAL 36 22.662 3.719 -5.591 263 1HG1 VAL 36 1HG1 VAL 36 24.492 6.152 -5.813 264 2HG1 VAL 36 3HG1 VAL 36 23.330 5.949 -4.511 265 3HG1 VAL 36 2HG1 VAL 36 24.643 4.803 -4.697 266 1HG2 VAL 36 1HG2 VAL 36 21.358 4.918 -7.471 267 2HG2 VAL 36 3HG2 VAL 36 21.164 5.574 -5.855 268 3HG2 VAL 36 2HG2 VAL 36 22.222 6.372 -7.009 269 H GLY 37 H GLY 37 24.288 1.902 -6.091 270 1HA GLY 37 2HA GLY 37 26.894 2.243 -5.090 271 2HA GLY 37 1HA GLY 37 26.151 0.675 -5.399 272 H GLY 38 H GLY 38 25.926 0.439 -7.974 273 1HA GLY 38 2HA GLY 38 26.982 0.368 -10.101 274 2HA GLY 38 1HA GLY 38 28.356 1.254 -9.441 275 H VAL 39 H VAL 39 28.596 -0.442 -7.165 276 HA VAL 39 HA VAL 39 29.603 -2.987 -8.312 277 HB VAL 39 HB VAL 39 30.923 -1.513 -5.972 278 1HG1 VAL 39 1HG1 VAL 39 31.968 -3.559 -7.991 279 2HG1 VAL 39 3HG1 VAL 39 32.931 -2.835 -6.714 280 3HG1 VAL 39 2HG1 VAL 39 31.591 -3.885 -6.308 281 1HG2 VAL 39 3HG2 VAL 39 31.503 -1.107 -8.938 282 2HG2 VAL 39 2HG2 VAL 39 31.052 0.121 -7.764 283 3HG2 VAL 39 1HG2 VAL 39 32.625 -0.647 -7.666 284 H VAL 40 H VAL 40 27.122 -2.185 -7.103 285 HA VAL 40 HA VAL 40 26.986 -4.143 -4.868 286 HB VAL 40 HB VAL 40 25.506 -1.457 -4.891 287 1HG1 VAL 40 3HG1 VAL 40 25.837 -3.604 -2.747 288 2HG1 VAL 40 2HG1 VAL 40 25.048 -2.054 -2.499 289 3HG1 VAL 40 1HG1 VAL 40 24.355 -3.222 -3.607 290 1HG2 VAL 40 2HG2 VAL 40 28.036 -2.263 -3.386 291 2HG2 VAL 40 1HG2 VAL 40 27.880 -0.960 -4.557 292 3HG2 VAL 40 3HG2 VAL 40 27.079 -0.841 -3.003 No H/Q in entry = 292
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